null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:44:16 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: ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.ins Phases from ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.phi Native data from ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.hkl Listing output to ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.lst Phases output to ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.phs Poly-Ala trace output to ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 23090 Reflections read from file ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.phi 23090 Reflections read from file ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.hkl 23090 Unique data, highest resolution = 2.060 Angstroms Anisotropic scaling: intensities multiplied by -0.000033h^2 -0.000033k^2 +0.000053l^2 +0.000000kl +0.000000hl +0.000000hk 14 Reflections with d > 2.260 and 0 in range 2.260 > d > 2.060 added Density sharpening factor set to 0.66 Fourier grid = 128 x 128 x 22 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.709 = 0.300, Contrast = 0.331, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.616, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 1.002, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 1.148, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 1.198, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 1.216, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 1.222, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 1.221, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 1.218, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 1.214, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1008 peaks > 0.5 sigma used to seed fragment search Space for about 392 unique residues taking solvent into account 240 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 35.855 2.316 1.133 0.812 0.917 0.917 CA 1.742 B: 12 36.860 2.393 1.093 0.909 0.909 0.818 CA 1.733 12 residues pruned to eliminate duplicates C: 11 15.140 2.013 1.101 0.415 0.900 0.700 CA 1.374 D: 12 30.936 2.375 1.051 0.882 0.818 0.818 CB 1.694 12 residues pruned to eliminate duplicates E: 67 61.710 2.299 1.128 0.541 0.939 0.652 CB 1.588 F: 13 32.168 2.300 0.749 0.915 1.000 0.917 CA 1.632 14 residues pruned to eliminate duplicates G: 24 23.832 2.203 1.167 0.382 0.783 0.391 CB 1.508 12 residues pruned to eliminate duplicates H: 51 58.838 2.277 1.144 0.610 0.940 0.620 CB 1.632 12 residues pruned to eliminate duplicates I: 82 59.173 2.261 1.030 0.505 0.914 0.556 CB 1.561 83 residues pruned to eliminate duplicates J: 9 13.699 1.898 0.599 0.579 1.000 0.750 CB 1.479 9 residues pruned to eliminate duplicates K: 8 14.456 2.065 0.806 0.619 0.857 0.286 CA 1.527 8 residues pruned to eliminate duplicates L: 12 39.661 2.394 1.061 0.893 1.000 0.818 CB 1.740 12 residues pruned to eliminate duplicates M: 10 11.855 2.016 0.983 0.573 0.667 0.556 CB 1.382 10 residues pruned to eliminate duplicates N: 83 61.469 2.249 1.060 0.534 0.927 0.646 CB 1.529 80 residues pruned to eliminate duplicates O: 88 60.799 2.236 1.074 0.523 0.885 0.540 CB 1.552 91 residues pruned to eliminate duplicates P: 13 38.603 2.300 1.143 0.911 1.000 0.917 CA 1.602 13 residues pruned to eliminate duplicates Q: 27 34.436 2.289 1.089 0.464 0.923 0.577 CB 1.587 27 residues pruned to eliminate duplicates R: 45 40.888 2.251 0.962 0.536 0.886 0.523 CB 1.521 45 residues pruned to eliminate duplicates S: 12 37.423 2.375 1.321 0.910 0.909 0.455 CB 1.597 12 residues pruned to eliminate duplicates T: 9 22.075 2.158 0.629 0.876 1.000 0.500 CA 1.614 9 residues pruned to eliminate duplicates U: 11 41.163 2.453 1.108 0.906 1.000 0.900 CA 1.790 11 residues pruned to eliminate duplicates V: 102 64.583 2.216 0.971 0.551 0.931 0.594 CB 1.504 89 residues pruned to eliminate duplicates W: 10 27.336 2.088 0.985 0.867 1.000 0.556 CA 1.608 10 residues pruned to eliminate duplicates X: 31 26.358 2.183 0.990 0.385 0.867 0.533 CB 1.445 31 residues pruned to eliminate duplicates Y: 15 30.114 2.121 0.740 0.920 1.000 0.786 CB 1.535 13 residues pruned to eliminate duplicates Z: 36 34.527 2.185 1.255 0.454 0.829 0.600 CB 1.499 36 residues pruned to eliminate duplicates Z: 10 15.315 2.077 0.852 0.325 1.000 0.444 CA 1.609 10 residues pruned to eliminate duplicates Z: 12 22.623 1.907 0.832 0.881 1.000 0.727 CA 1.414 14 residues pruned to eliminate duplicates Z: 44 39.950 2.235 1.024 0.544 0.860 0.605 CB 1.499 44 residues pruned to eliminate duplicates Z: 34 25.011 2.111 0.892 0.431 0.818 0.485 CB 1.432 34 residues pruned to eliminate duplicates Z: 33 26.843 2.176 1.204 0.424 0.781 0.625 CB 1.370 33 residues pruned to eliminate duplicates Z: 74 64.117 2.277 1.169 0.547 0.945 0.616 CB 1.536 74 residues pruned to eliminate duplicates Z: 96 63.792 2.240 1.046 0.526 0.895 0.653 CB 1.556 94 residues pruned to eliminate duplicates Z: 30 25.826 2.019 0.838 0.516 0.862 0.586 CB 1.475 30 residues pruned to eliminate duplicates Z: 28 39.625 2.321 1.104 0.577 0.889 0.630 CB 1.631 28 residues pruned to eliminate duplicates Z: 43 36.771 2.096 0.917 0.494 0.929 0.500 CA 1.531 43 residues pruned to eliminate duplicates Z: 35 27.671 2.265 0.845 0.370 0.882 0.529 CB 1.479 35 residues pruned to eliminate duplicates Z: 53 51.551 2.257 1.122 0.532 0.904 0.596 CB 1.601 53 residues pruned to eliminate duplicates Z: 51 64.621 2.336 1.115 0.632 0.960 0.680 CB 1.703 50 residues pruned to eliminate duplicates Z: 10 24.660 1.957 0.984 0.890 1.000 0.667 CA 1.523 10 residues pruned to eliminate duplicates Z: 16 31.106 2.039 0.857 0.912 1.000 0.733 CB 1.502 16 residues pruned to eliminate duplicates Z: 15 27.304 2.154 0.527 0.906 1.000 0.786 CB 1.578 15 residues pruned to eliminate duplicates Z: 16 28.918 2.054 0.696 0.880 1.000 0.867 CA 1.554 16 residues pruned to eliminate duplicates Z: 12 20.885 1.936 0.751 0.920 1.000 0.909 CA 1.309 12 residues pruned to eliminate duplicates Z: 12 40.866 2.403 1.096 0.881 1.000 0.727 CA 1.772 12 residues pruned to eliminate duplicates Z: 15 28.513 2.072 0.838 0.880 0.929 0.786 CB 1.562 15 residues pruned to eliminate duplicates Z: 12 32.151 2.326 0.969 0.905 0.909 0.727 CA 1.658 12 residues pruned to eliminate duplicates Z: 16 22.885 1.994 0.505 0.898 1.000 0.867 CA 1.408 16 residues pruned to eliminate duplicates Z: 17 22.198 2.147 1.005 0.552 0.812 0.562 CB 1.508 17 residues pruned to eliminate duplicates Z: 48 43.538 2.265 1.027 0.478 0.915 0.426 CB 1.545 48 residues pruned to eliminate duplicates Z: 10 25.083 2.114 0.834 0.881 1.000 0.778 CA 1.561 10 residues pruned to eliminate duplicates Z: 16 21.211 1.987 0.478 0.901 1.000 0.867 CA 1.331 16 residues pruned to eliminate duplicates Z: 23 14.838 1.983 0.753 0.294 0.818 0.636 CB 1.402 Z: 52 57.904 2.282 1.052 0.607 0.961 0.667 CB 1.628 52 residues pruned to eliminate duplicates Z: 35 29.771 2.197 0.867 0.383 0.882 0.559 CB 1.596 35 residues pruned to eliminate duplicates Z: 47 39.948 2.252 0.900 0.513 0.870 0.609 CB 1.563 47 residues pruned to eliminate duplicates Z: 75 55.460 2.286 0.918 0.462 0.932 0.622 CB 1.639 75 residues pruned to eliminate duplicates Z: 11 20.813 1.998 0.713 0.895 1.000 0.800 CA 1.378 11 residues pruned to eliminate duplicates Z: 16 22.066 2.025 0.345 0.941 1.000 0.933 CA 1.453 16 residues pruned to eliminate duplicates Z: 26 29.918 2.253 1.086 0.538 0.840 0.560 CB 1.460 26 residues pruned to eliminate duplicates Z: 48 46.821 2.271 1.148 0.541 0.894 0.660 CB 1.505 48 residues pruned to eliminate duplicates Z: 54 38.969 2.215 0.850 0.449 0.943 0.547 CB 1.459 54 residues pruned to eliminate duplicates Z: 66 52.293 2.201 0.900 0.550 0.892 0.600 CB 1.655 66 residues pruned to eliminate duplicates Z: 60 44.950 2.267 0.962 0.453 0.864 0.542 CB 1.598 60 residues pruned to eliminate duplicates Z: 9 8.607 1.817 1.052 0.409 0.875 0.750 N 1.026 Z: 67 57.237 2.286 1.051 0.508 0.924 0.576 CB 1.612 67 residues pruned to eliminate duplicates Z: 18 10.370 1.765 0.742 0.488 0.765 0.353 CB 1.083 18 residues pruned to eliminate duplicates Z: 27 41.852 2.325 1.242 0.613 0.923 0.692 CB 1.533 27 residues pruned to eliminate duplicates Z: 22 18.193 2.123 0.831 0.362 0.857 0.476 CB 1.382 22 residues pruned to eliminate duplicates Z: 28 25.580 2.157 0.968 0.435 0.852 0.444 CB 1.456 28 residues pruned to eliminate duplicates Z: 6 3.969 2.010 -0.031 0.550 0.800 0.600 CB 1.085 Z: 10 23.335 2.040 0.739 0.883 1.000 0.778 CA 1.586 10 residues pruned to eliminate duplicates Z: 13 30.599 2.157 0.908 0.882 1.000 0.833 CA 1.553 13 residues pruned to eliminate duplicates Z: 15 22.012 2.003 0.903 0.529 1.000 0.786 CB 1.500 15 residues pruned to eliminate duplicates Z: 53 43.717 2.272 0.959 0.462 0.885 0.615 CB 1.600 53 residues pruned to eliminate duplicates Z: 6 5.523 1.881 -0.007 0.694 0.800 0.800 N 1.385 Z: 14 5.973 1.835 0.622 0.255 0.538 0.308 O 1.368 Z: 14 15.120 2.087 0.677 0.516 0.923 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 16 28.046 2.036 0.684 0.918 1.000 0.800 CA 1.490 16 residues pruned to eliminate duplicates Z: 39 41.432 2.309 0.947 0.573 0.895 0.553 CB 1.558 39 residues pruned to eliminate duplicates Z: 31 43.181 2.296 0.967 0.630 0.967 0.700 CB 1.598 31 residues pruned to eliminate duplicates Z: 11 13.332 2.093 1.176 0.328 0.700 0.600 CA 1.598 Z: 10 15.793 2.070 1.103 0.317 1.000 0.556 CA 1.480 11 residues pruned to eliminate duplicates Z: 21 12.750 1.915 0.465 0.404 0.850 0.600 CB 1.323 21 residues pruned to eliminate duplicates Z: 20 13.186 2.063 0.617 0.268 0.737 0.421 CB 1.602 20 residues pruned to eliminate duplicates Z: 9 16.656 2.178 0.578 0.862 0.875 0.875 CA 1.438 9 residues pruned to eliminate duplicates Z: 13 17.051 1.901 0.784 0.465 0.917 0.750 CB 1.640 13 residues pruned to eliminate duplicates Z: 15 21.483 2.097 0.451 0.884 0.929 0.714 CA 1.468 15 residues pruned to eliminate duplicates Z: 6 4.751 1.983 -0.051 0.589 0.800 0.800 CB 1.295 6 residues pruned to eliminate duplicates Z: 52 59.795 2.289 1.029 0.606 0.961 0.725 CB 1.696 52 residues pruned to eliminate duplicates Z: 6 3.908 1.789 0.832 0.502 0.400 0.400 CA 1.330 Z: 16 11.690 2.087 0.694 0.308 0.733 0.400 CB 1.441 16 residues pruned to eliminate duplicates Z: 49 45.110 2.242 0.994 0.520 0.917 0.583 CB 1.558 49 residues pruned to eliminate duplicates Z: 16 25.790 2.029 0.669 0.903 0.933 0.533 CB 1.502 16 residues pruned to eliminate duplicates Z: 14 26.997 2.146 0.972 0.906 0.923 0.462 CB 1.363 14 residues pruned to eliminate duplicates Z: 33 23.840 2.113 0.770 0.408 0.844 0.375 CB 1.471 33 residues pruned to eliminate duplicates Z: 12 7.704 1.860 0.348 0.568 0.909 0.545 CB 0.954 Z: 40 46.946 2.271 0.971 0.575 0.949 0.692 CB 1.647 40 residues pruned to eliminate duplicates Z: 14 9.834 1.936 0.577 0.269 0.769 0.462 CB 1.510 14 residues pruned to eliminate duplicates Z: 8 14.151 1.876 0.581 0.737 1.000 0.714 CA 1.459 7 residues pruned to eliminate duplicates Z: 21 17.644 1.860 0.608 0.580 0.900 0.700 CA 1.357 21 residues pruned to eliminate duplicates Z: 10 18.765 1.917 0.807 0.838 1.000 0.778 CA 1.349 10 residues pruned to eliminate duplicates Z: 7 14.697 2.123 0.892 0.737 0.833 0.667 CA 1.449 7 residues pruned to eliminate duplicates Z: 11 9.734 1.926 0.709 0.276 0.800 0.600 CA 1.507 11 residues pruned to eliminate duplicates Z: 6 7.780 2.125 0.455 0.735 0.800 0.400 CB 1.139 6 residues pruned to eliminate duplicates Z: 15 15.307 1.927 0.246 0.833 1.000 0.786 CA 1.279 15 residues pruned to eliminate duplicates Z: 16 10.642 1.766 0.444 0.553 0.933 0.533 CB 1.096 16 residues pruned to eliminate duplicates Z: 11 18.834 2.050 0.615 0.902 1.000 0.600 CA 1.283 11 residues pruned to eliminate duplicates Z: 10 18.029 1.933 0.870 0.851 1.000 0.889 CA 1.231 10 residues pruned to eliminate duplicates Z: 30 26.526 2.233 0.844 0.378 0.931 0.517 CB 1.463 30 residues pruned to eliminate duplicates Z: 12 18.847 1.978 0.528 0.904 1.000 0.818 CA 1.340 12 residues pruned to eliminate duplicates Z: 15 30.508 2.125 0.799 0.917 1.000 0.571 CB 1.505 15 residues pruned to eliminate duplicates Z: 12 22.499 1.921 0.845 0.894 1.000 0.727 CA 1.373 12 residues pruned to eliminate duplicates Z: 52 59.339 2.275 1.041 0.603 0.980 0.667 CB 1.655 52 residues pruned to eliminate duplicates Z: 21 15.725 2.005 0.548 0.336 0.900 0.500 CB 1.506 22 residues pruned to eliminate duplicates Z: 12 16.838 1.909 0.603 0.769 1.000 0.818 CB 1.308 12 residues pruned to eliminate duplicates Z: 6 7.051 1.893 0.188 0.629 1.000 0.600 CB 1.242 Z: 27 23.112 2.137 0.934 0.448 0.808 0.615 CB 1.432 27 residues pruned to eliminate duplicates Z: 9 5.680 1.591 1.070 0.310 0.875 0.500 CB 0.860 Z: 20 12.524 2.061 0.582 0.278 0.737 0.579 CB 1.537 21 residues pruned to eliminate duplicates Z: 6 3.972 1.740 0.572 0.299 0.600 0.400 N 1.355 Z: 10 18.618 2.040 0.837 0.595 1.000 0.667 CA 1.512 10 residues pruned to eliminate duplicates Z: 15 24.020 2.026 0.922 0.556 1.000 0.786 CA 1.561 15 residues pruned to eliminate duplicates Z: 24 35.623 2.233 1.109 0.633 0.957 0.565 CB 1.456 24 residues pruned to eliminate duplicates Z: 74 60.577 2.276 1.171 0.547 0.877 0.630 CB 1.564 74 residues pruned to eliminate duplicates Z: 16 26.728 2.003 0.635 0.906 1.000 0.733 CA 1.499 16 residues pruned to eliminate duplicates Z: 21 14.086 2.019 0.483 0.335 0.850 0.450 CB 1.482 21 residues pruned to eliminate duplicates Z: 8 5.285 1.788 0.460 0.372 0.714 0.429 N 1.230 9 residues pruned to eliminate duplicates Z: 8 3.974 1.840 -0.057 0.331 0.857 0.571 O 1.215 Z: 50 43.663 2.184 0.834 0.532 0.898 0.694 CB 1.680 50 residues pruned to eliminate duplicates Z: 14 10.563 2.031 0.429 0.251 0.846 0.538 CA 1.588 14 residues pruned to eliminate duplicates Z: 15 8.985 1.732 0.836 0.358 0.857 0.357 CB 1.026 15 residues pruned to eliminate duplicates Z: 8 9.203 1.820 0.517 0.516 0.857 0.429 CB 1.447 8 residues pruned to eliminate duplicates Z: 11 8.605 1.700 0.754 0.542 0.800 0.600 N 1.095 10 residues pruned to eliminate duplicates Z: 16 22.507 1.993 0.379 0.914 1.000 0.933 CA 1.495 16 residues pruned to eliminate duplicates Z: 15 34.198 2.098 1.093 0.913 1.000 0.571 CB 1.474 24 residues pruned to eliminate duplicates Z: 43 48.863 2.245 1.080 0.621 0.929 0.548 CB 1.550 43 residues pruned to eliminate duplicates Z: 8 7.555 1.887 0.180 0.587 1.000 0.429 CB 1.180 6 residues pruned to eliminate duplicates Z: 37 38.922 2.233 1.046 0.583 0.889 0.528 CB 1.475 37 residues pruned to eliminate duplicates Z: 18 20.109 1.955 0.443 0.703 1.000 0.765 CA 1.438 18 residues pruned to eliminate duplicates Z: 76 60.837 2.292 1.020 0.527 0.933 0.613 CB 1.582 76 residues pruned to eliminate duplicates Z: 10 4.978 1.794 0.392 0.285 0.778 0.444 CB 1.089 Z: 77 42.115 2.197 0.948 0.380 0.842 0.434 CB 1.524 77 residues pruned to eliminate duplicates Z: 11 13.359 1.954 0.418 0.859 1.000 0.800 CA 1.122 11 residues pruned to eliminate duplicates Z: 12 7.482 1.807 0.670 0.388 0.636 0.636 CB 1.323 9 residues pruned to eliminate duplicates Z: 15 26.826 2.074 0.875 0.908 0.929 0.571 CB 1.410 15 residues pruned to eliminate duplicates Z: 25 17.410 1.847 0.870 0.493 0.792 0.500 CB 1.308 25 residues pruned to eliminate duplicates Z: 7 5.211 1.683 0.303 0.480 0.833 0.667 CB 1.188 7 residues pruned to eliminate duplicates Z: 32 32.741 2.154 1.024 0.474 0.871 0.581 CB 1.591 32 residues pruned to eliminate duplicates Z: 8 3.247 1.363 0.495 0.447 0.714 0.429 CB 0.891 6 1.852 1.531 0.184 0.264 0.600 0.600 CB 0.997 ? Z: 11 11.833 1.661 0.740 0.447 1.000 0.800 O 1.368 11 residues pruned to eliminate duplicates Z: 25 23.889 2.115 0.910 0.451 0.875 0.583 CB 1.450 25 residues pruned to eliminate duplicates Z: 6 2.308 1.336 0.378 0.449 0.600 0.600 O 0.985 Z: 32 25.799 1.960 0.889 0.522 0.871 0.581 CB 1.406 32 residues pruned to eliminate duplicates Z: 8 15.339 1.860 0.762 0.784 1.000 0.571 CA 1.377 8 residues pruned to eliminate duplicates Z: 46 39.848 2.148 1.103 0.551 0.844 0.644 CB 1.482 46 residues pruned to eliminate duplicates Z: 6 2.835 1.777 0.020 0.389 0.800 0.600 CB 0.983 177 residues left after pruning, divided into chains as follows: A: 20 B: 157 CC for partial structure against native data = 41.34 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.727, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.859, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 1.052, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 1.095, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 1.130, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 1.145, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 1.159, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 1.164, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 1.170, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 1.169, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1061 peaks > 0.5 sigma used to seed fragment search Space for about 392 unique residues taking solvent into account 236 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 128 94.753 2.381 1.109 0.581 0.913 0.638 CB 1.696 B: 41 35.427 2.254 1.006 0.502 0.825 0.550 CB 1.499 41 residues pruned to eliminate duplicates C: 14 35.645 2.283 1.185 0.781 0.923 0.769 CA 1.676 14 residues pruned to eliminate duplicates D: 12 38.127 2.474 1.222 0.856 0.909 0.818 CB 1.696 12 residues pruned to eliminate duplicates E: 12 34.213 2.479 0.937 0.873 0.909 0.818 CA 1.721 12 residues pruned to eliminate duplicates F: 14 26.416 2.206 0.862 0.804 0.846 0.769 CA 1.617 14 residues pruned to eliminate duplicates G: 12 38.439 2.508 0.795 0.920 1.000 0.909 CA 1.813 12 residues pruned to eliminate duplicates H: 12 43.978 2.497 1.118 0.896 1.000 0.909 CB 1.797 12 residues pruned to eliminate duplicates I: 71 55.149 2.371 0.988 0.460 0.857 0.543 CB 1.698 71 residues pruned to eliminate duplicates J: 76 71.620 2.359 1.093 0.564 0.920 0.627 CB 1.711 76 residues pruned to eliminate duplicates K: 15 33.325 2.253 1.203 0.759 0.857 0.714 CA 1.662 15 residues pruned to eliminate duplicates L: 14 23.662 2.177 0.786 0.513 0.923 0.692 CB 1.804 14 residues pruned to eliminate duplicates M: 89 65.053 2.314 0.958 0.497 0.932 0.591 CB 1.647 89 residues pruned to eliminate duplicates N: 51 51.586 2.298 1.094 0.561 0.900 0.660 CB 1.588 41 residues pruned to eliminate duplicates O: 9 30.243 2.164 0.901 0.899 1.000 0.750 CA 1.857 9 residues pruned to eliminate duplicates P: 12 33.972 2.469 0.705 0.911 1.000 0.909 CA 1.724 12 residues pruned to eliminate duplicates Q: 10 25.874 2.079 0.831 0.883 1.000 0.556 CA 1.638 10 residues pruned to eliminate duplicates R: 68 51.282 2.269 0.877 0.476 0.881 0.567 CB 1.711 68 residues pruned to eliminate duplicates S: 10 23.826 2.076 0.704 0.896 1.000 0.889 CA 1.608 10 residues pruned to eliminate duplicates T: 52 58.247 2.366 0.961 0.590 0.922 0.745 CB 1.749 52 residues pruned to eliminate duplicates U: 12 36.874 2.505 0.878 0.881 1.000 0.727 CB 1.712 12 residues pruned to eliminate duplicates V: 80 67.169 2.368 1.169 0.517 0.861 0.481 CB 1.681 80 residues pruned to eliminate duplicates W: 12 42.196 2.485 1.092 0.933 1.000 0.818 CA 1.708 12 residues pruned to eliminate duplicates X: 72 71.364 2.414 1.107 0.537 0.930 0.577 CB 1.728 72 residues pruned to eliminate duplicates Y: 50 53.174 2.358 1.085 0.551 0.898 0.571 CB 1.637 50 residues pruned to eliminate duplicates Z: 12 24.184 2.057 0.901 0.866 1.000 0.818 CA 1.365 12 residues pruned to eliminate duplicates Z: 12 35.073 2.514 1.292 0.791 0.818 0.636 CB 1.737 12 residues pruned to eliminate duplicates Z: 23 38.207 2.343 0.982 0.607 0.909 0.455 CB 1.742 23 residues pruned to eliminate duplicates Z: 14 14.400 2.154 0.719 0.415 0.846 0.538 CB 1.393 14 residues pruned to eliminate duplicates Z: 48 48.894 2.374 1.079 0.523 0.872 0.553 CB 1.619 48 residues pruned to eliminate duplicates Z: 137 89.180 2.365 1.021 0.542 0.904 0.647 CB 1.697 138 residues pruned to eliminate duplicates Z: 66 69.722 2.376 1.185 0.558 0.923 0.692 CB 1.705 66 residues pruned to eliminate duplicates Z: 52 61.971 2.362 1.022 0.588 0.922 0.686 CB 1.813 51 residues pruned to eliminate duplicates Z: 16 31.089 2.075 0.867 0.908 1.000 0.800 CB 1.471 Z: 16 26.633 2.082 0.659 0.922 0.933 0.800 CB 1.500 16 residues pruned to eliminate duplicates Z: 82 61.061 2.348 0.889 0.497 0.914 0.531 CB 1.679 82 residues pruned to eliminate duplicates Z: 17 31.887 2.044 0.875 0.923 1.000 0.812 CB 1.462 16 residues pruned to eliminate duplicates Z: 132 83.803 2.372 0.934 0.520 0.916 0.550 CB 1.708 132 residues pruned to eliminate duplicates Z: 51 64.701 2.392 0.944 0.598 1.000 0.660 CB 1.792 51 residues pruned to eliminate duplicates Z: 10 23.911 2.070 0.745 0.875 1.000 0.889 CA 1.605 10 residues pruned to eliminate duplicates Z: 40 50.155 2.375 1.077 0.595 0.897 0.590 CB 1.656 40 residues pruned to eliminate duplicates Z: 15 27.181 2.222 0.444 0.910 1.000 0.786 CB 1.606 15 residues pruned to eliminate duplicates Z: 17 29.813 2.007 0.778 0.904 1.000 0.688 CB 1.488 17 residues pruned to eliminate duplicates Z: 84 55.915 2.324 0.803 0.509 0.892 0.602 CB 1.628 84 residues pruned to eliminate duplicates Z: 12 21.297 2.062 0.567 0.888 1.000 0.727 CA 1.432 12 residues pruned to eliminate duplicates Z: 21 33.407 2.258 1.158 0.549 0.900 0.500 CB 1.624 21 residues pruned to eliminate duplicates Z: 23 13.527 1.860 0.886 0.326 0.818 0.500 CB 1.216 23 residues pruned to eliminate duplicates Z: 12 23.021 2.096 0.631 0.913 1.000 0.818 CA 1.437 12 residues pruned to eliminate duplicates Z: 52 45.417 2.331 0.851 0.478 0.902 0.588 CB 1.670 52 residues pruned to eliminate duplicates Z: 16 34.253 2.381 1.254 0.520 0.933 0.533 CB 1.732 16 residues pruned to eliminate duplicates Z: 15 29.197 2.176 0.712 0.908 1.000 0.857 CB 1.487 15 residues pruned to eliminate duplicates Z: 16 22.990 2.044 0.368 0.883 1.000 0.867 CA 1.535 16 residues pruned to eliminate duplicates Z: 12 13.220 1.991 0.659 0.411 0.909 0.727 CB 1.456 Z: 90 57.862 2.273 1.013 0.484 0.888 0.539 CB 1.534 90 residues pruned to eliminate duplicates Z: 14 22.968 2.203 0.705 0.913 0.846 0.615 CB 1.419 14 residues pruned to eliminate duplicates Z: 78 61.909 2.327 0.969 0.565 0.896 0.688 CB 1.614 78 residues pruned to eliminate duplicates Z: 14 28.988 2.198 0.786 0.865 0.923 0.615 CB 1.626 14 residues pruned to eliminate duplicates Z: 73 65.037 2.380 0.991 0.503 0.944 0.611 CB 1.708 73 residues pruned to eliminate duplicates Z: 14 6.174 1.779 0.664 0.221 0.538 0.462 C 1.490 14 residues pruned to eliminate duplicates Z: 8 12.050 1.989 0.385 0.767 0.857 0.714 N 1.522 8 residues pruned to eliminate duplicates Z: 29 35.287 2.227 1.078 0.491 0.893 0.679 CB 1.629 29 residues pruned to eliminate duplicates Z: 52 61.850 2.359 0.991 0.586 0.941 0.686 CB 1.805 52 residues pruned to eliminate duplicates Z: 16 28.415 2.085 0.668 0.919 1.000 0.733 CB 1.487 16 residues pruned to eliminate duplicates Z: 21 9.714 2.028 0.419 0.252 0.750 0.500 CB 1.339 13 residues pruned to eliminate duplicates 6 1.995 1.553 0.920 0.313 0.400 0.400 CB 0.921 ? Z: 51 60.135 2.387 0.896 0.594 0.960 0.760 CB 1.789 51 residues pruned to eliminate duplicates Z: 17 33.356 2.018 0.996 0.920 1.000 0.688 CA 1.458 18 residues pruned to eliminate duplicates Z: 50 62.024 2.398 1.045 0.615 0.898 0.673 CB 1.805 51 residues pruned to eliminate duplicates Z: 12 12.027 2.116 0.498 0.463 0.818 0.636 CB 1.451 12 residues pruned to eliminate duplicates Z: 10 20.700 2.050 0.718 0.878 1.000 1.000 CA 1.421 10 residues pruned to eliminate duplicates Z: 11 12.950 2.066 1.038 0.379 0.800 0.700 CA 1.382 11 residues pruned to eliminate duplicates Z: 24 37.622 2.174 1.043 0.630 1.000 0.522 CB 1.562 24 residues pruned to eliminate duplicates Z: 51 53.277 2.275 1.044 0.544 0.940 0.620 CB 1.652 51 residues pruned to eliminate duplicates Z: 11 14.470 1.895 0.740 0.815 0.900 0.600 CA 1.172 11 residues pruned to eliminate duplicates Z: 129 83.438 2.355 1.028 0.516 0.906 0.617 CB 1.677 129 residues pruned to eliminate duplicates Z: 18 22.270 1.774 0.683 0.873 0.941 0.706 CA 1.400 17 residues pruned to eliminate duplicates Z: 129 81.415 2.358 1.028 0.499 0.891 0.617 CB 1.691 129 residues pruned to eliminate duplicates Z: 16 24.664 2.121 0.374 0.936 1.000 0.867 CB 1.522 16 residues pruned to eliminate duplicates Z: 15 28.212 2.208 0.569 0.899 1.000 0.714 CB 1.556 15 residues pruned to eliminate duplicates Z: 17 29.080 1.985 0.729 0.918 1.000 0.938 CB 1.494 16 residues pruned to eliminate duplicates Z: 7 5.591 1.973 0.079 0.617 0.833 0.667 CB 1.152 Z: 15 43.400 2.524 1.311 0.681 0.929 0.929 CB 1.813 15 residues pruned to eliminate duplicates Z: 26 48.308 2.346 1.196 0.618 0.960 0.720 CA 1.746 26 residues pruned to eliminate duplicates Z: 23 16.805 2.214 0.535 0.346 0.818 0.318 CB 1.524 23 residues pruned to eliminate duplicates Z: 16 34.366 2.296 0.866 0.789 1.000 0.933 CA 1.607 16 residues pruned to eliminate duplicates Z: 13 22.259 2.005 0.714 0.923 1.000 0.917 CA 1.314 13 residues pruned to eliminate duplicates Z: 11 23.954 1.941 0.963 0.773 1.000 0.600 CB 1.561 11 residues pruned to eliminate duplicates Z: 31 32.097 2.327 0.615 0.551 0.900 0.633 CB 1.648 31 residues pruned to eliminate duplicates Z: 9 9.081 1.907 0.447 0.657 0.750 0.625 CA 1.341 9 residues pruned to eliminate duplicates Z: 15 21.480 1.996 0.923 0.541 0.929 0.714 CB 1.547 15 residues pruned to eliminate duplicates Z: 35 28.915 2.221 0.878 0.471 0.794 0.529 CB 1.542 35 residues pruned to eliminate duplicates Z: 76 63.311 2.391 0.921 0.516 0.933 0.600 CB 1.678 76 residues pruned to eliminate duplicates Z: 23 14.928 1.993 0.586 0.331 0.864 0.545 CB 1.403 20 residues pruned to eliminate duplicates Z: 6 6.935 1.988 0.489 0.452 1.000 0.600 CB 1.101 Z: 43 46.481 2.358 1.040 0.527 0.857 0.619 CB 1.694 43 residues pruned to eliminate duplicates Z: 17 33.314 2.040 0.895 0.917 1.000 0.750 CB 1.521 18 residues pruned to eliminate duplicates Z: 10 16.274 2.108 0.986 0.451 0.889 0.667 CB 1.533 10 residues pruned to eliminate duplicates Z: 8 24.785 2.186 0.882 0.880 1.000 0.714 CA 1.650 8 residues pruned to eliminate duplicates Z: 6 4.373 1.920 -0.219 0.736 1.000 0.800 CB 1.055 Z: 117 85.044 2.387 0.997 0.541 0.914 0.612 CB 1.742 117 residues pruned to eliminate duplicates Z: 18 27.081 1.936 0.684 0.932 1.000 0.706 CA 1.407 18 residues pruned to eliminate duplicates Z: 50 59.891 2.384 0.865 0.582 0.980 0.694 CB 1.816 50 residues pruned to eliminate duplicates Z: 36 41.590 2.383 0.925 0.527 0.914 0.543 CB 1.633 36 residues pruned to eliminate duplicates Z: 41 40.216 2.381 1.008 0.463 0.875 0.500 CB 1.578 41 residues pruned to eliminate duplicates Z: 6 7.065 2.052 0.154 0.592 0.800 0.600 CB 1.527 Z: 73 59.393 2.382 1.026 0.463 0.875 0.569 CB 1.720 73 residues pruned to eliminate duplicates Z: 78 68.987 2.371 1.075 0.556 0.922 0.662 CB 1.640 78 residues pruned to eliminate duplicates Z: 7 9.881 2.028 0.818 0.407 0.833 0.667 CB 1.448 Z: 17 25.608 1.975 0.621 0.912 1.000 0.688 CB 1.416 17 residues pruned to eliminate duplicates Z: 27 35.325 2.320 0.938 0.503 0.923 0.462 CB 1.664 27 residues pruned to eliminate duplicates Z: 16 12.774 2.002 0.445 0.520 0.867 0.467 CB 1.290 16 residues pruned to eliminate duplicates Z: 13 18.401 1.861 0.612 0.823 1.000 0.583 CA 1.338 13 residues pruned to eliminate duplicates Z: 9 9.202 1.776 0.649 0.624 0.875 0.375 CA 1.129 9 residues pruned to eliminate duplicates Z: 54 56.721 2.294 0.919 0.572 0.962 0.679 CB 1.716 54 residues pruned to eliminate duplicates Z: 10 6.197 2.019 0.582 0.232 0.778 0.444 CB 1.136 10 residues pruned to eliminate duplicates Z: 12 24.015 2.052 0.971 0.636 0.909 0.818 CA 1.733 12 residues pruned to eliminate duplicates Z: 52 35.742 2.127 0.914 0.476 0.843 0.510 CB 1.494 52 residues pruned to eliminate duplicates Z: 27 20.933 2.088 0.719 0.359 0.846 0.500 CB 1.574 27 residues pruned to eliminate duplicates Z: 14 22.658 1.914 0.828 0.833 1.000 0.846 CB 1.348 14 residues pruned to eliminate duplicates Z: 52 61.554 2.344 1.068 0.603 0.922 0.745 CB 1.749 52 residues pruned to eliminate duplicates Z: 15 10.970 2.091 0.865 0.374 0.714 0.286 CB 1.204 15 residues pruned to eliminate duplicates Z: 8 7.290 1.733 0.510 0.619 0.857 0.714 CB 1.098 7 residues pruned to eliminate duplicates Z: 17 19.576 2.210 0.892 0.274 0.875 0.438 CB 1.728 17 residues pruned to eliminate duplicates Z: 77 70.562 2.347 0.991 0.587 0.908 0.645 CB 1.755 77 residues pruned to eliminate duplicates Z: 20 16.970 2.158 0.523 0.325 0.895 0.526 CB 1.606 23 residues pruned to eliminate duplicates Z: 12 22.873 2.062 0.643 0.933 1.000 0.909 CA 1.420 12 residues pruned to eliminate duplicates Z: 24 15.598 1.965 0.542 0.357 0.826 0.522 CB 1.516 24 residues pruned to eliminate duplicates Z: 11 4.775 1.704 -0.029 0.462 0.800 0.500 CB 1.185 6 residues pruned to eliminate duplicates Z: 76 62.547 2.359 1.069 0.490 0.907 0.520 CB 1.648 76 residues pruned to eliminate duplicates Z: 64 57.203 2.357 1.048 0.480 0.921 0.540 CB 1.656 64 residues pruned to eliminate duplicates Z: 40 48.911 2.340 1.032 0.620 0.872 0.615 CB 1.686 40 residues pruned to eliminate duplicates Z: 18 20.953 1.896 0.411 0.888 1.000 0.706 CB 1.368 25 residues pruned to eliminate duplicates Z: 28 22.206 2.199 0.647 0.415 0.852 0.556 CB 1.514 28 residues pruned to eliminate duplicates Z: 14 11.463 1.959 0.455 0.257 1.000 0.615 CB 1.474 14 residues pruned to eliminate duplicates Z: 73 66.961 2.391 1.029 0.531 0.931 0.625 CB 1.696 73 residues pruned to eliminate duplicates Z: 72 66.347 2.407 1.035 0.507 0.944 0.634 CB 1.691 72 residues pruned to eliminate duplicates Z: 53 56.662 2.333 0.880 0.580 0.962 0.615 CB 1.725 53 residues pruned to eliminate duplicates Z: 12 13.058 2.090 0.623 0.315 0.909 0.364 CB 1.567 12 residues pruned to eliminate duplicates Z: 13 6.347 1.885 0.249 0.386 0.750 0.583 CB 1.172 10 residues pruned to eliminate duplicates Z: 23 27.101 2.193 1.098 0.479 0.864 0.545 CB 1.485 23 residues pruned to eliminate duplicates Z: 13 22.150 2.426 0.998 0.552 0.833 0.583 CB 1.504 13 residues pruned to eliminate duplicates Z: 6 6.827 2.098 -0.205 0.749 1.000 1.000 CB 1.466 5 residues pruned to eliminate duplicates Z: 8 17.301 2.028 1.031 0.741 0.857 0.429 CA 1.493 8 residues pruned to eliminate duplicates Z: 17 25.816 1.981 0.740 0.915 0.938 0.688 CB 1.411 17 residues pruned to eliminate duplicates Z: 29 30.664 2.184 0.843 0.534 0.893 0.607 CA 1.560 29 residues pruned to eliminate duplicates Z: 14 20.043 2.081 0.805 0.504 1.000 0.769 CB 1.475 14 residues pruned to eliminate duplicates Z: 10 2.718 1.766 0.488 0.229 0.667 0.333 CB 0.709 Z: 10 27.051 2.177 1.109 0.700 0.889 0.667 CB 1.841 10 residues pruned to eliminate duplicates Z: 94 75.009 2.294 1.013 0.538 0.925 0.645 CB 1.755 94 residues pruned to eliminate duplicates Z: 29 38.689 2.269 0.901 0.588 0.929 0.500 CB 1.678 29 residues pruned to eliminate duplicates Z: 16 6.060 1.755 0.625 0.232 0.733 0.400 CB 1.022 Z: 13 24.796 1.996 0.907 0.900 1.000 0.833 CA 1.344 13 residues pruned to eliminate duplicates Z: 82 70.300 2.284 1.006 0.560 0.938 0.630 CB 1.713 82 residues pruned to eliminate duplicates Z: 30 31.497 2.242 0.879 0.526 0.862 0.517 CB 1.569 30 residues pruned to eliminate duplicates Z: 39 56.566 2.413 1.188 0.578 0.895 0.579 CA 1.802 39 residues pruned to eliminate duplicates Z: 11 19.475 2.065 0.814 0.888 0.900 0.300 CB 1.316 11 residues pruned to eliminate duplicates Z: 42 40.436 2.329 0.923 0.521 0.878 0.537 CB 1.572 42 residues pruned to eliminate duplicates Z: 31 45.333 2.271 1.032 0.585 0.933 0.767 CB 1.770 31 residues pruned to eliminate duplicates 6 1.696 1.710 0.378 0.290 0.800 0.600 CB 0.509 ? Z: 6 4.967 1.739 0.362 0.429 0.800 0.200 O 1.261 Z: 16 30.972 2.212 0.653 0.884 1.000 0.867 CA 1.581 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 23 15.721 2.011 0.504 0.331 0.909 0.545 CB 1.468 23 residues pruned to eliminate duplicates Z: 7 7.420 1.929 0.457 0.466 0.833 0.500 N 1.340 7 residues pruned to eliminate duplicates Z: 21 13.749 2.079 0.429 0.295 0.850 0.500 CB 1.531 21 residues pruned to eliminate duplicates Z: 20 13.845 2.138 0.461 0.268 0.842 0.421 CB 1.573 20 residues pruned to eliminate duplicates Z: 23 14.822 2.014 0.481 0.331 0.864 0.545 CB 1.476 23 residues pruned to eliminate duplicates Z: 20 14.588 2.056 0.566 0.330 0.842 0.474 CB 1.488 20 residues pruned to eliminate duplicates Z: 10 7.961 1.770 0.530 0.477 0.778 0.333 CB 1.291 10 residues pruned to eliminate duplicates Z: 23 15.569 2.014 0.415 0.393 0.864 0.455 CB 1.510 23 residues pruned to eliminate duplicates Z: 24 12.895 1.963 0.527 0.251 0.870 0.435 CB 1.373 24 residues pruned to eliminate duplicates Z: 21 15.234 2.075 0.396 0.338 0.950 0.450 CB 1.477 21 residues pruned to eliminate duplicates Z: 17 15.627 2.181 0.641 0.260 0.875 0.438 CB 1.641 17 residues pruned to eliminate duplicates Z: 9 6.166 2.069 0.338 0.166 0.750 0.375 CB 1.576 9 residues pruned to eliminate duplicates Z: 19 15.998 2.201 0.485 0.289 0.889 0.500 CB 1.645 19 residues pruned to eliminate duplicates Z: 52 60.682 2.370 0.993 0.586 0.941 0.725 CB 1.760 52 residues pruned to eliminate duplicates Z: 52 54.408 2.343 0.864 0.567 0.941 0.647 CB 1.737 52 residues pruned to eliminate duplicates Z: 106 76.803 2.363 0.971 0.520 0.914 0.562 CB 1.727 106 residues pruned to eliminate duplicates Z: 52 59.785 2.339 0.958 0.594 0.941 0.667 CB 1.775 52 residues pruned to eliminate duplicates Z: 53 58.346 2.327 0.957 0.585 0.942 0.692 CB 1.738 53 residues pruned to eliminate duplicates Z: 52 56.497 2.349 0.942 0.563 0.922 0.647 CB 1.771 52 residues pruned to eliminate duplicates Z: 33 28.911 2.171 0.770 0.479 0.875 0.438 CB 1.553 33 residues pruned to eliminate duplicates Z: 73 47.328 2.248 0.731 0.489 0.875 0.542 CB 1.656 96 residues pruned to eliminate duplicates Z: 41 55.546 2.421 0.957 0.610 0.925 0.650 CA 1.806 41 residues pruned to eliminate duplicates Z: 53 62.658 2.332 0.945 0.619 0.962 0.654 CB 1.781 53 residues pruned to eliminate duplicates Z: 52 56.166 2.350 0.903 0.596 0.922 0.725 CB 1.741 52 residues pruned to eliminate duplicates Z: 51 64.249 2.400 0.952 0.599 0.960 0.700 CB 1.837 58 residues pruned to eliminate duplicates Z: 12 24.820 2.208 1.067 0.702 0.909 0.273 CB 1.501 12 residues pruned to eliminate duplicates Z: 54 58.357 2.321 1.010 0.572 0.943 0.698 CB 1.699 54 residues pruned to eliminate duplicates Z: 72 47.467 2.238 0.737 0.494 0.887 0.577 CB 1.643 52 residues pruned to eliminate duplicates Z: 6 7.599 1.928 1.133 0.459 0.800 0.400 CA 1.077 6 residues pruned to eliminate duplicates Z: 51 60.696 2.374 0.869 0.615 0.980 0.660 CB 1.771 51 residues pruned to eliminate duplicates Z: 52 63.120 2.359 0.998 0.611 0.961 0.706 CB 1.757 52 residues pruned to eliminate duplicates Z: 54 57.935 2.296 0.919 0.581 0.962 0.642 CB 1.736 54 residues pruned to eliminate duplicates Z: 73 50.158 2.234 0.781 0.479 0.903 0.653 CB 1.682 73 residues pruned to eliminate duplicates Z: 52 61.846 2.357 1.028 0.593 0.941 0.667 CB 1.761 52 residues pruned to eliminate duplicates Z: 50 60.764 2.392 0.951 0.592 0.959 0.694 CB 1.776 50 residues pruned to eliminate duplicates Z: 51 65.641 2.407 1.009 0.613 0.960 0.660 CB 1.797 51 residues pruned to eliminate duplicates Z: 70 58.604 2.318 0.851 0.517 0.942 0.652 CB 1.716 71 residues pruned to eliminate duplicates Z: 8 19.839 2.346 1.061 0.602 0.857 0.571 CA 1.642 8 residues pruned to eliminate duplicates Z: 61 56.325 2.319 0.932 0.515 0.917 0.650 CB 1.744 61 residues pruned to eliminate duplicates Z: 50 68.103 2.424 1.063 0.611 0.959 0.694 CB 1.827 50 residues pruned to eliminate duplicates Z: 57 60.361 2.255 1.071 0.542 0.982 0.643 CB 1.687 57 residues pruned to eliminate duplicates Z: 52 62.161 2.367 0.980 0.602 0.941 0.608 CB 1.790 52 residues pruned to eliminate duplicates Z: 49 58.215 2.337 0.931 0.571 1.000 0.688 CB 1.740 49 residues pruned to eliminate duplicates Z: 41 55.148 2.377 1.101 0.549 0.975 0.750 CB 1.708 41 residues pruned to eliminate duplicates Z: 51 62.037 2.395 1.031 0.603 0.900 0.640 CB 1.817 51 residues pruned to eliminate duplicates Z: 50 65.315 2.395 1.038 0.607 0.980 0.735 CB 1.763 50 residues pruned to eliminate duplicates Z: 54 63.688 2.321 1.126 0.574 0.925 0.642 CB 1.785 54 residues pruned to eliminate duplicates Z: 50 65.396 2.426 1.072 0.613 0.918 0.816 CB 1.819 50 residues pruned to eliminate duplicates Z: 100 67.246 2.304 0.943 0.474 0.919 0.576 CB 1.687 100 residues pruned to eliminate duplicates Z: 133 86.816 2.355 1.012 0.521 0.917 0.652 CB 1.705 133 residues pruned to eliminate duplicates Z: 50 54.085 2.302 0.906 0.551 0.959 0.694 CB 1.746 50 residues pruned to eliminate duplicates Z: 53 57.306 2.332 0.990 0.567 0.923 0.596 CB 1.740 53 residues pruned to eliminate duplicates Z: 51 64.734 2.406 1.002 0.611 0.940 0.780 CB 1.820 51 residues pruned to eliminate duplicates Z: 54 59.532 2.324 0.996 0.575 0.943 0.717 CB 1.739 54 residues pruned to eliminate duplicates Z: 51 68.302 2.399 1.069 0.611 0.980 0.680 CB 1.786 51 residues pruned to eliminate duplicates Z: 50 53.700 2.306 0.965 0.574 0.898 0.653 CB 1.755 50 residues pruned to eliminate duplicates Z: 53 63.943 2.343 1.069 0.592 0.942 0.596 CB 1.778 53 residues pruned to eliminate duplicates Z: 52 56.317 2.289 1.078 0.562 0.902 0.627 CB 1.731 52 residues pruned to eliminate duplicates Z: 13 25.717 2.242 0.872 0.558 1.000 0.833 CB 1.672 13 residues pruned to eliminate duplicates Z: 52 59.629 2.347 0.928 0.611 0.922 0.686 CB 1.802 52 residues pruned to eliminate duplicates Z: 49 59.569 2.420 0.957 0.608 0.896 0.708 CB 1.829 49 residues pruned to eliminate duplicates Z: 52 60.609 2.354 1.009 0.584 0.941 0.569 CB 1.759 52 residues pruned to eliminate duplicates Z: 83 66.281 2.324 0.943 0.535 0.902 0.659 CB 1.736 83 residues pruned to eliminate duplicates Z: 15 17.282 2.023 0.818 0.397 0.786 0.643 CB 1.782 15 residues pruned to eliminate duplicates Z: 80 65.501 2.352 1.056 0.490 0.924 0.532 CB 1.666 80 residues pruned to eliminate duplicates Z: 81 65.884 2.361 1.034 0.508 0.913 0.525 CB 1.668 81 residues pruned to eliminate duplicates Z: 52 51.302 2.398 0.940 0.484 0.902 0.647 CB 1.739 52 residues pruned to eliminate duplicates Z: 42 40.646 2.229 1.004 0.475 0.878 0.634 CA 1.661 42 residues pruned to eliminate duplicates Z: 79 52.973 2.266 0.984 0.453 0.846 0.590 CB 1.655 79 residues pruned to eliminate duplicates Z: 77 65.770 2.390 1.045 0.498 0.921 0.592 CB 1.678 77 residues pruned to eliminate duplicates Z: 50 52.421 2.337 0.999 0.478 0.939 0.592 CB 1.745 50 residues pruned to eliminate duplicates Z: 127 92.002 2.398 1.022 0.539 0.944 0.595 CB 1.723 147 residues pruned to eliminate duplicates Z: 11 20.180 2.127 0.646 0.911 1.000 0.900 CA 1.291 11 residues pruned to eliminate duplicates Z: 75 74.055 2.425 1.071 0.534 0.959 0.595 CB 1.728 75 residues pruned to eliminate duplicates Z: 82 64.533 2.387 0.982 0.498 0.914 0.531 CB 1.663 82 residues pruned to eliminate duplicates Z: 94 64.343 2.321 1.004 0.455 0.903 0.624 CB 1.663 94 residues pruned to eliminate duplicates Z: 80 67.018 2.372 1.035 0.504 0.924 0.608 CB 1.685 80 residues pruned to eliminate duplicates Z: 112 76.382 2.362 0.911 0.522 0.910 0.595 CB 1.727 112 residues pruned to eliminate duplicates Z: 88 63.875 2.336 1.000 0.466 0.897 0.563 CB 1.693 88 residues pruned to eliminate duplicates Z: 87 59.487 2.358 0.955 0.465 0.895 0.500 CB 1.612 87 residues pruned to eliminate duplicates Z: 79 73.084 2.347 1.034 0.557 0.949 0.654 CB 1.728 79 residues pruned to eliminate duplicates Z: 53 52.905 2.376 0.968 0.454 0.942 0.500 CB 1.745 53 residues pruned to eliminate duplicates Z: 81 59.267 2.345 0.906 0.476 0.913 0.562 CB 1.663 81 residues pruned to eliminate duplicates Z: 28 40.164 2.315 1.069 0.556 0.926 0.704 CA 1.650 28 residues pruned to eliminate duplicates Z: 78 62.099 2.376 0.949 0.504 0.896 0.545 CB 1.699 78 residues pruned to eliminate duplicates Z: 78 60.557 2.368 1.023 0.463 0.883 0.584 CB 1.694 78 residues pruned to eliminate duplicates Z: 44 49.473 2.305 1.123 0.489 0.953 0.558 CB 1.635 44 residues pruned to eliminate duplicates Z: 72 71.009 2.407 1.144 0.512 0.930 0.592 CB 1.736 72 residues pruned to eliminate duplicates Z: 84 57.271 2.321 0.907 0.445 0.904 0.554 CB 1.663 84 residues pruned to eliminate duplicates Z: 77 58.163 2.353 1.004 0.470 0.882 0.579 CB 1.654 77 residues pruned to eliminate duplicates Z: 80 63.807 2.371 0.926 0.479 0.937 0.633 CB 1.714 80 residues pruned to eliminate duplicates Z: 69 57.006 2.346 0.979 0.487 0.882 0.574 CB 1.710 69 residues pruned to eliminate duplicates Z: 54 52.387 2.328 0.967 0.482 0.925 0.642 CB 1.731 54 residues pruned to eliminate duplicates Z: 91 61.333 2.316 0.956 0.467 0.889 0.578 CB 1.660 91 residues pruned to eliminate duplicates Z: 48 29.356 2.289 0.893 0.369 0.809 0.447 CB 1.406 48 residues pruned to eliminate duplicates Z: 122 91.694 2.395 1.021 0.547 0.934 0.636 CB 1.761 122 residues pruned to eliminate duplicates Z: 34 34.535 2.380 0.897 0.429 0.848 0.515 CB 1.689 34 residues pruned to eliminate duplicates Z: 123 86.623 2.381 0.998 0.515 0.918 0.656 CB 1.770 123 residues pruned to eliminate duplicates Z: 71 69.801 2.423 1.005 0.538 0.957 0.614 CB 1.729 71 residues pruned to eliminate duplicates Z: 55 53.476 2.333 1.019 0.510 0.944 0.648 CB 1.619 55 residues pruned to eliminate duplicates Z: 78 68.380 2.353 1.024 0.533 0.948 0.571 CB 1.671 78 residues pruned to eliminate duplicates Z: 75 63.385 2.368 0.997 0.487 0.932 0.541 CB 1.694 75 residues pruned to eliminate duplicates Z: 37 35.986 2.321 1.015 0.416 0.889 0.583 CB 1.574 37 residues pruned to eliminate duplicates Z: 59 67.894 2.412 1.084 0.552 0.948 0.690 CB 1.778 59 residues pruned to eliminate duplicates Z: 52 57.938 2.369 1.078 0.557 0.941 0.608 CB 1.657 52 residues pruned to eliminate duplicates Z: 15 26.794 2.361 0.853 0.541 0.929 0.571 CB 1.694 15 residues pruned to eliminate duplicates Z: 80 72.196 2.382 1.150 0.526 0.924 0.646 CB 1.673 80 residues pruned to eliminate duplicates Z: 26 29.839 2.244 0.961 0.559 0.800 0.680 CB 1.601 26 residues pruned to eliminate duplicates Z: 39 36.302 2.258 1.038 0.455 0.868 0.579 CB 1.543 39 residues pruned to eliminate duplicates Z: 95 72.055 2.322 1.027 0.527 0.926 0.553 CB 1.661 95 residues pruned to eliminate duplicates Z: 61 64.157 2.441 1.132 0.521 0.917 0.517 CB 1.700 61 residues pruned to eliminate duplicates Z: 118 84.006 2.373 1.045 0.545 0.915 0.658 CB 1.674 118 residues pruned to eliminate duplicates Z: 61 64.010 2.380 1.146 0.561 0.900 0.700 CB 1.694 61 residues pruned to eliminate duplicates Z: 78 69.899 2.354 1.120 0.556 0.909 0.597 CB 1.662 78 residues pruned to eliminate duplicates Z: 30 43.529 2.364 1.099 0.576 0.897 0.586 CB 1.688 30 residues pruned to eliminate duplicates Z: 27 43.476 2.385 1.112 0.513 0.923 0.538 CB 1.809 27 residues pruned to eliminate duplicates Z: 36 30.291 2.242 0.909 0.435 0.857 0.457 CB 1.493 36 residues pruned to eliminate duplicates Z: 29 35.205 2.311 1.076 0.505 0.893 0.429 CB 1.546 29 residues pruned to eliminate duplicates Z: 47 52.189 2.416 0.996 0.510 0.913 0.522 CB 1.731 47 residues pruned to eliminate duplicates Z: 28 36.263 2.272 1.090 0.569 0.852 0.556 CB 1.614 28 residues pruned to eliminate duplicates Z: 34 41.888 2.341 1.012 0.530 0.939 0.545 CB 1.599 34 residues pruned to eliminate duplicates Z: 75 72.541 2.387 1.061 0.554 0.946 0.595 CB 1.718 75 residues pruned to eliminate duplicates Z: 73 66.483 2.354 1.063 0.559 0.931 0.625 CB 1.638 73 residues pruned to eliminate duplicates Z: 78 63.707 2.316 1.042 0.509 0.922 0.558 CB 1.649 78 residues pruned to eliminate duplicates Z: 76 63.593 2.314 1.105 0.528 0.893 0.573 CB 1.641 76 residues pruned to eliminate duplicates Z: 33 44.748 2.357 1.045 0.538 0.938 0.562 CB 1.687 33 residues pruned to eliminate duplicates Z: 23 29.190 2.274 1.068 0.488 0.909 0.500 CB 1.473 23 residues pruned to eliminate duplicates Z: 27 44.479 2.423 1.095 0.580 0.962 0.500 CB 1.654 27 residues pruned to eliminate duplicates Z: 78 68.380 2.355 1.084 0.562 0.922 0.675 CB 1.621 78 residues pruned to eliminate duplicates Z: 32 37.685 2.344 1.044 0.469 0.903 0.452 CB 1.615 32 residues pruned to eliminate duplicates Z: 28 39.147 2.367 1.211 0.478 0.852 0.481 CB 1.728 28 residues pruned to eliminate duplicates Z: 22 38.255 2.321 1.035 0.564 1.000 0.714 CB 1.661 22 residues pruned to eliminate duplicates Z: 21 35.186 2.301 1.080 0.564 0.900 0.450 CB 1.716 21 residues pruned to eliminate duplicates Z: 26 34.560 2.335 0.890 0.523 0.920 0.480 CB 1.665 26 residues pruned to eliminate duplicates Z: 23 47.514 2.487 1.238 0.601 0.955 0.727 CB 1.732 23 residues pruned to eliminate duplicates Z: 26 20.828 2.063 1.041 0.453 0.880 0.400 CB 1.180 26 residues pruned to eliminate duplicates Z: 21 28.188 2.178 1.064 0.557 0.950 0.700 CB 1.397 21 residues pruned to eliminate duplicates Z: 25 27.815 2.238 0.824 0.477 0.917 0.583 CB 1.553 25 residues pruned to eliminate duplicates Z: 34 40.958 2.356 0.959 0.520 0.939 0.606 CB 1.613 34 residues pruned to eliminate duplicates Z: 8 14.703 2.118 0.688 0.652 1.000 0.571 CA 1.349 8 residues pruned to eliminate duplicates Z: 13 13.056 1.937 0.729 0.391 0.917 0.417 CA 1.378 13 residues pruned to eliminate duplicates Z: 12 17.560 2.068 0.871 0.549 0.909 0.636 CA 1.435 12 residues pruned to eliminate duplicates Z: 12 13.734 2.170 0.681 0.483 0.818 0.636 CA 1.412 12 residues pruned to eliminate duplicates Z: 13 15.948 2.152 0.930 0.469 0.833 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 18 14.407 2.118 0.712 0.468 0.882 0.471 CB 1.128 18 residues pruned to eliminate duplicates Z: 37 30.844 2.178 0.610 0.584 0.972 0.639 CB 1.391 46 residues pruned to eliminate duplicates Z: 7 2.185 1.640 0.268 0.279 0.833 0.333 CB 0.661 7 residues pruned to eliminate duplicates Z: 28 23.629 2.128 0.594 0.528 0.815 0.630 CB 1.601 28 residues pruned to eliminate duplicates Z: 25 26.665 2.207 0.685 0.530 0.917 0.542 CB 1.550 25 residues pruned to eliminate duplicates Z: 26 26.386 2.181 0.697 0.539 0.840 0.680 CA 1.634 26 residues pruned to eliminate duplicates Z: 26 23.031 2.079 0.672 0.523 0.840 0.640 CB 1.541 26 residues pruned to eliminate duplicates Z: 16 20.242 2.079 0.450 0.733 0.933 0.733 CA 1.506 16 residues pruned to eliminate duplicates Z: 20 26.076 2.209 0.664 0.697 0.895 0.684 CB 1.519 20 residues pruned to eliminate duplicates Z: 19 27.582 2.199 0.751 0.723 0.889 0.833 CA 1.554 19 residues pruned to eliminate duplicates Z: 27 16.223 2.138 0.418 0.492 0.731 0.615 CB 1.448 27 residues pruned to eliminate duplicates Z: 21 29.944 2.173 0.737 0.701 0.950 0.750 CB 1.555 21 residues pruned to eliminate duplicates Z: 34 30.145 2.209 0.717 0.563 0.939 0.667 CB 1.386 34 residues pruned to eliminate duplicates Z: 25 31.287 2.249 0.797 0.629 0.958 0.667 CB 1.460 25 residues pruned to eliminate duplicates Z: 23 18.543 2.039 0.896 0.571 0.818 0.455 CB 1.167 23 residues pruned to eliminate duplicates Z: 20 20.247 2.066 1.004 0.627 0.789 0.263 CB 1.262 20 residues pruned to eliminate duplicates Z: 20 25.777 2.191 0.952 0.639 0.895 0.632 CB 1.357 20 residues pruned to eliminate duplicates Z: 24 24.677 2.065 0.806 0.576 0.913 0.565 CB 1.405 24 residues pruned to eliminate duplicates Z: 21 23.657 2.070 0.868 0.642 0.950 0.550 CB 1.261 21 residues pruned to eliminate duplicates Z: 18 25.641 2.156 0.883 0.700 0.882 0.647 CB 1.447 18 residues pruned to eliminate duplicates Z: 104 75.438 2.285 1.103 0.540 0.932 0.621 CB 1.595 104 residues pruned to eliminate duplicates 161 residues left after pruning, divided into chains as follows: A: 6 B: 155 CC for partial structure against native data = 39.35 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.725, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.851, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 1.036, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 1.072, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 1.104, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 1.120, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 1.132, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 1.139, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 1.145, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 1.148, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1106 peaks > 0.5 sigma used to seed fragment search Space for about 392 unique residues taking solvent into account 241 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 132 89.226 2.369 0.976 0.552 0.931 0.565 CB 1.699 B: 14 35.185 2.330 1.118 0.765 1.000 0.846 CB 1.563 14 residues pruned to eliminate duplicates C: 12 28.124 2.303 0.905 0.792 0.909 0.545 CA 1.646 12 residues pruned to eliminate duplicates D: 12 40.867 2.529 0.877 0.896 1.000 0.909 CA 1.859 12 residues pruned to eliminate duplicates E: 13 24.413 2.359 0.593 0.868 0.917 0.833 CA 1.496 13 residues pruned to eliminate duplicates F: 14 31.734 2.223 0.943 0.802 0.923 0.692 CA 1.695 14 residues pruned to eliminate duplicates G: 108 71.326 2.339 0.943 0.491 0.897 0.561 CB 1.706 108 residues pruned to eliminate duplicates H: 12 33.409 2.489 0.647 0.905 1.000 0.909 CA 1.748 12 residues pruned to eliminate duplicates I: 89 65.990 2.336 1.036 0.521 0.898 0.602 CB 1.614 81 residues pruned to eliminate duplicates J: 18 30.145 1.973 0.740 0.919 1.000 0.529 CB 1.500 K: 52 44.693 2.403 0.911 0.472 0.843 0.529 CB 1.663 52 residues pruned to eliminate duplicates L: 34 28.090 2.274 0.933 0.394 0.758 0.545 CB 1.642 34 residues pruned to eliminate duplicates M: 12 31.666 2.484 0.632 0.887 1.000 0.818 CA 1.697 12 residues pruned to eliminate duplicates N: 12 38.066 2.505 1.171 0.855 0.909 0.727 CB 1.713 12 residues pruned to eliminate duplicates O: 17 31.571 2.085 0.804 0.921 1.000 0.625 CB 1.477 17 residues pruned to eliminate duplicates P: 51 66.602 2.385 1.096 0.617 0.940 0.640 CB 1.795 53 residues pruned to eliminate duplicates Q: 51 62.006 2.374 1.036 0.576 0.920 0.680 CB 1.832 51 residues pruned to eliminate duplicates R: 59 41.310 2.276 0.807 0.513 0.862 0.603 CB 1.509 59 residues pruned to eliminate duplicates S: 12 11.509 2.035 0.860 0.443 0.636 0.636 CA 1.528 12 residues pruned to eliminate duplicates T: 29 35.311 2.318 0.808 0.485 0.929 0.464 CB 1.740 28 residues pruned to eliminate duplicates U: 50 69.401 2.417 1.080 0.609 0.980 0.714 CB 1.815 50 residues pruned to eliminate duplicates V: 77 71.128 2.399 1.020 0.525 0.961 0.553 CB 1.710 89 residues pruned to eliminate duplicates W: 31 39.292 2.404 1.149 0.576 0.833 0.633 CB 1.549 31 residues pruned to eliminate duplicates X: 132 94.563 2.398 1.062 0.569 0.901 0.618 CB 1.735 127 residues pruned to eliminate duplicates Y: 11 37.579 2.633 0.918 0.916 0.900 0.800 CA 1.847 11 residues pruned to eliminate duplicates Z: 41 56.015 2.356 1.111 0.587 0.925 0.775 CB 1.770 41 residues pruned to eliminate duplicates Z: 10 24.988 2.133 0.873 0.907 1.000 0.778 CA 1.482 10 residues pruned to eliminate duplicates Z: 10 25.227 2.084 0.850 0.857 1.000 0.444 CA 1.607 10 residues pruned to eliminate duplicates Z: 133 93.346 2.380 1.059 0.562 0.902 0.621 CB 1.731 134 residues pruned to eliminate duplicates Z: 10 25.127 2.078 0.863 0.878 1.000 0.556 CA 1.570 10 residues pruned to eliminate duplicates Z: 10 24.076 2.069 0.794 0.887 1.000 0.778 CA 1.559 10 residues pruned to eliminate duplicates Z: 17 27.530 2.064 0.815 0.896 0.938 0.688 CB 1.404 17 residues pruned to eliminate duplicates Z: 12 28.751 2.405 0.592 0.847 1.000 0.727 CA 1.681 12 residues pruned to eliminate duplicates Z: 84 62.118 2.311 1.041 0.485 0.916 0.663 CB 1.603 84 residues pruned to eliminate duplicates Z: 12 18.920 1.930 0.735 0.892 1.000 0.636 CA 1.224 12 residues pruned to eliminate duplicates Z: 26 24.768 2.313 0.495 0.393 0.920 0.480 CB 1.743 26 residues pruned to eliminate duplicates Z: 63 50.644 2.236 0.851 0.582 0.935 0.548 CB 1.535 43 residues pruned to eliminate duplicates Z: 157 80.526 2.308 0.885 0.485 0.923 0.615 CB 1.629 20 residues pruned to eliminate duplicates Z: 18 27.275 1.973 0.740 0.896 1.000 0.647 CB 1.381 18 residues pruned to eliminate duplicates Z: 12 39.809 2.457 0.970 0.906 1.000 1.000 CA 1.764 12 residues pruned to eliminate duplicates Z: 9 28.256 2.164 0.928 0.883 1.000 0.750 CA 1.731 9 residues pruned to eliminate duplicates Z: 20 35.785 2.416 1.163 0.578 0.842 0.632 CB 1.730 20 residues pruned to eliminate duplicates Z: 29 41.846 2.370 1.026 0.555 0.893 0.643 CB 1.749 29 residues pruned to eliminate duplicates Z: 14 28.715 2.209 0.508 0.868 1.000 0.615 CB 1.748 14 residues pruned to eliminate duplicates Z: 61 57.778 2.297 0.966 0.534 0.917 0.650 CB 1.744 61 residues pruned to eliminate duplicates Z: 17 29.597 2.011 0.882 0.917 0.938 0.688 CB 1.472 17 residues pruned to eliminate duplicates Z: 17 27.755 2.072 0.563 0.921 1.000 0.875 CB 1.508 17 residues pruned to eliminate duplicates Z: 7 8.249 2.124 0.368 0.595 0.667 0.500 CA 1.588 7 residues pruned to eliminate duplicates Z: 14 9.676 1.713 0.886 0.342 0.769 0.462 CB 1.283 14 residues pruned to eliminate duplicates Z: 12 23.244 1.992 0.814 0.905 1.000 0.818 CA 1.381 12 residues pruned to eliminate duplicates Z: 9 10.774 1.944 0.956 0.557 0.750 0.625 N 1.263 Z: 17 31.472 2.088 0.761 0.892 1.000 0.688 CB 1.538 17 residues pruned to eliminate duplicates Z: 36 29.458 2.180 0.767 0.533 0.829 0.686 CB 1.510 36 residues pruned to eliminate duplicates Z: 21 17.114 2.085 0.747 0.405 0.850 0.500 CB 1.366 21 residues pruned to eliminate duplicates Z: 55 41.904 2.279 0.834 0.507 0.833 0.481 CB 1.627 55 residues pruned to eliminate duplicates Z: 42 38.252 2.297 1.039 0.422 0.854 0.488 CB 1.621 42 residues pruned to eliminate duplicates Z: 27 29.431 2.258 1.031 0.420 0.846 0.577 CB 1.616 27 residues pruned to eliminate duplicates Z: 12 19.056 1.993 0.699 0.738 0.909 0.545 CB 1.508 12 residues pruned to eliminate duplicates Z: 77 66.477 2.368 1.027 0.553 0.882 0.645 CB 1.712 77 residues pruned to eliminate duplicates Z: 34 43.503 2.361 0.758 0.607 0.970 0.697 CA 1.700 34 residues pruned to eliminate duplicates Z: 12 25.505 2.485 0.370 0.923 1.000 0.909 CA 1.587 12 residues pruned to eliminate duplicates Z: 10 11.506 2.017 0.431 0.784 0.889 0.778 CA 1.165 10 residues pruned to eliminate duplicates Z: 40 29.028 2.038 0.916 0.426 0.897 0.538 CB 1.432 40 residues pruned to eliminate duplicates Z: 59 45.629 2.300 1.035 0.501 0.862 0.569 CB 1.484 59 residues pruned to eliminate duplicates Z: 6 8.979 2.097 -0.041 0.776 1.000 0.800 CB 1.565 Z: 34 35.091 2.350 0.803 0.511 0.879 0.485 CB 1.622 34 residues pruned to eliminate duplicates Z: 14 15.590 2.176 0.718 0.483 0.923 0.538 CB 1.274 14 residues pruned to eliminate duplicates Z: 15 19.491 2.036 0.350 0.782 0.929 0.786 CA 1.591 15 residues pruned to eliminate duplicates Z: 78 72.760 2.335 0.976 0.567 0.961 0.649 CB 1.752 78 residues pruned to eliminate duplicates Z: 6 4.146 1.414 1.022 0.596 0.800 0.800 O 0.740 Z: 115 74.673 2.270 0.932 0.559 0.912 0.640 CB 1.650 92 residues pruned to eliminate duplicates Z: 6 6.455 1.803 0.783 0.613 0.800 0.800 CB 1.009 Z: 41 48.037 2.324 0.881 0.594 0.900 0.725 CA 1.765 41 residues pruned to eliminate duplicates Z: 14 25.468 2.078 1.161 0.571 0.923 0.538 CA 1.591 14 residues pruned to eliminate duplicates Z: 7 4.693 2.017 0.149 0.620 0.833 0.667 CB 0.886 7 residues pruned to eliminate duplicates Z: 77 61.154 2.249 0.991 0.510 0.934 0.658 CB 1.660 77 residues pruned to eliminate duplicates Z: 31 15.101 1.892 0.437 0.432 0.833 0.667 CB 1.306 31 residues pruned to eliminate duplicates Z: 18 22.345 1.934 0.980 0.846 0.824 0.471 CB 1.277 18 residues pruned to eliminate duplicates Z: 7 7.352 2.026 0.126 0.536 1.000 1.000 O 1.270 Z: 17 32.592 2.109 0.772 0.920 1.000 0.812 CB 1.535 17 residues pruned to eliminate duplicates Z: 53 56.124 2.330 0.856 0.563 0.942 0.615 CA 1.796 53 residues pruned to eliminate duplicates Z: 12 8.408 1.776 0.467 0.362 0.818 0.455 O 1.379 12 residues pruned to eliminate duplicates Z: 77 62.283 2.277 0.962 0.565 0.921 0.605 CB 1.631 77 residues pruned to eliminate duplicates Z: 18 30.757 2.383 1.085 0.577 0.824 0.647 CB 1.692 18 residues pruned to eliminate duplicates Z: 12 18.815 2.043 0.473 0.858 0.909 0.909 CA 1.527 12 residues pruned to eliminate duplicates Z: 26 31.007 2.239 0.848 0.475 0.880 0.640 CB 1.747 26 residues pruned to eliminate duplicates Z: 11 31.751 2.476 0.865 0.875 0.900 0.900 CA 1.757 11 residues pruned to eliminate duplicates Z: 9 15.571 2.082 0.452 0.791 0.875 0.875 CB 1.613 9 residues pruned to eliminate duplicates Z: 10 19.216 1.955 0.800 0.830 1.000 0.556 CA 1.369 10 residues pruned to eliminate duplicates Z: 103 72.292 2.330 0.952 0.519 0.902 0.618 CB 1.713 103 residues pruned to eliminate duplicates Z: 10 10.694 1.891 0.622 0.527 0.778 0.556 C 1.456 Z: 128 77.852 2.307 0.980 0.534 0.890 0.630 CB 1.644 128 residues pruned to eliminate duplicates Z: 22 13.577 1.918 0.515 0.378 0.905 0.667 CB 1.283 Z: 13 26.119 2.289 0.534 0.898 1.000 0.917 CA 1.536 13 residues pruned to eliminate duplicates Z: 50 51.483 2.321 0.951 0.566 0.898 0.592 CB 1.696 50 residues pruned to eliminate duplicates Z: 11 18.722 2.011 0.679 0.860 0.900 0.600 CA 1.432 11 residues pruned to eliminate duplicates Z: 16 30.354 2.109 0.720 0.926 1.000 0.800 CB 1.516 16 residues pruned to eliminate duplicates Z: 26 49.182 2.369 1.175 0.609 0.960 0.720 CB 1.793 26 residues pruned to eliminate duplicates Z: 6 3.306 1.682 0.010 0.547 0.800 0.600 N 1.039 6 residues pruned to eliminate duplicates Z: 17 23.586 1.957 0.562 0.899 1.000 0.625 CB 1.379 17 residues pruned to eliminate duplicates Z: 51 41.672 2.257 0.765 0.506 0.860 0.600 CB 1.710 51 residues pruned to eliminate duplicates Z: 34 35.343 2.246 1.018 0.452 0.909 0.606 CB 1.568 34 residues pruned to eliminate duplicates Z: 13 11.591 1.826 0.766 0.435 0.833 0.833 CB 1.331 14 residues pruned to eliminate duplicates Z: 63 63.730 2.328 0.977 0.567 0.919 0.710 CB 1.792 63 residues pruned to eliminate duplicates Z: 8 21.067 2.307 0.610 0.816 1.000 0.571 CA 1.629 8 residues pruned to eliminate duplicates Z: 28 29.660 2.285 0.704 0.555 0.852 0.630 CB 1.631 28 residues pruned to eliminate duplicates Z: 17 10.424 2.001 0.707 0.239 0.750 0.500 CB 1.376 17 residues pruned to eliminate duplicates Z: 12 19.530 1.964 0.571 0.904 1.000 1.000 CA 1.359 12 residues pruned to eliminate duplicates Z: 15 9.834 1.977 0.488 0.490 0.857 0.500 CB 1.053 Z: 33 40.426 2.411 0.772 0.573 0.844 0.656 CB 1.847 33 residues pruned to eliminate duplicates Z: 76 72.384 2.398 1.121 0.567 0.907 0.600 CB 1.699 80 residues pruned to eliminate duplicates Z: 22 30.808 2.292 0.813 0.561 0.905 0.714 CA 1.686 22 residues pruned to eliminate duplicates Z: 72 60.446 2.352 0.988 0.561 0.887 0.634 CB 1.629 72 residues pruned to eliminate duplicates Z: 68 56.574 2.384 0.986 0.457 0.910 0.507 CB 1.675 68 residues pruned to eliminate duplicates Z: 44 47.438 2.314 1.094 0.465 0.907 0.581 CB 1.706 44 residues pruned to eliminate duplicates Z: 6 10.206 1.787 0.387 0.704 1.000 0.800 CB 1.529 6 residues pruned to eliminate duplicates Z: 50 60.917 2.385 0.950 0.603 0.959 0.694 CB 1.769 50 residues pruned to eliminate duplicates Z: 18 19.886 2.081 0.487 0.734 0.941 0.706 CB 1.342 18 residues pruned to eliminate duplicates Z: 50 59.981 2.374 0.904 0.606 0.980 0.612 CB 1.750 50 residues pruned to eliminate duplicates Z: 8 10.993 1.952 0.471 0.674 0.857 0.571 CA 1.437 8 residues pruned to eliminate duplicates Z: 17 24.391 2.030 0.485 0.914 1.000 0.750 CB 1.430 17 residues pruned to eliminate duplicates Z: 8 5.116 1.803 0.534 0.342 0.714 0.429 CB 1.162 Z: 9 10.078 1.868 0.716 0.465 0.875 0.625 CB 1.316 Z: 27 46.612 2.384 1.008 0.582 1.000 0.692 CB 1.765 27 residues pruned to eliminate duplicates Z: 8 18.192 1.996 1.128 0.783 0.857 0.571 CA 1.472 8 residues pruned to eliminate duplicates Z: 14 4.198 1.484 0.569 0.300 0.692 0.385 CB 0.902 Z: 15 10.301 1.867 0.632 0.350 0.786 0.429 CB 1.353 15 residues pruned to eliminate duplicates Z: 93 67.473 2.322 0.897 0.524 0.891 0.630 CB 1.749 93 residues pruned to eliminate duplicates Z: 52 53.791 2.293 0.902 0.585 0.941 0.765 CB 1.693 52 residues pruned to eliminate duplicates Z: 34 41.628 2.308 1.163 0.508 0.909 0.606 CB 1.585 34 residues pruned to eliminate duplicates Z: 18 23.308 1.937 0.738 0.853 0.882 0.294 CB 1.407 18 residues pruned to eliminate duplicates Z: 13 9.338 1.846 0.403 0.351 0.833 0.500 O 1.468 13 residues pruned to eliminate duplicates Z: 7 7.187 1.982 0.178 0.546 0.833 0.667 CB 1.442 Z: 11 19.129 1.979 0.598 0.899 1.000 0.900 CA 1.367 11 residues pruned to eliminate duplicates Z: 12 12.044 1.989 0.526 0.427 0.909 0.455 CB 1.419 12 residues pruned to eliminate duplicates Z: 16 23.107 2.103 0.544 0.803 0.933 0.933 CB 1.511 16 residues pruned to eliminate duplicates Z: 6 5.226 1.510 0.555 0.583 0.800 0.600 CA 1.148 Z: 12 24.861 2.002 0.857 0.893 1.000 0.818 CA 1.448 12 residues pruned to eliminate duplicates Z: 7 6.533 1.749 0.261 0.631 0.833 0.500 CA 1.284 Z: 13 8.246 1.863 0.254 0.225 1.000 0.500 CB 1.404 13 residues pruned to eliminate duplicates Z: 6 9.391 1.986 0.496 0.628 1.000 0.600 CB 1.253 Z: 22 13.343 1.915 0.506 0.414 0.857 0.476 CB 1.289 23 residues pruned to eliminate duplicates Z: 11 20.464 2.044 0.790 0.566 1.000 0.700 CA 1.658 11 residues pruned to eliminate duplicates Z: 12 12.132 1.976 0.736 0.361 0.909 0.545 CB 1.363 12 residues pruned to eliminate duplicates Z: 6 2.625 1.469 0.452 0.520 0.600 0.600 CA 0.900 6 residues pruned to eliminate duplicates Z: 38 39.971 2.287 1.013 0.510 0.892 0.568 CB 1.585 38 residues pruned to eliminate duplicates Z: 7 12.398 2.172 0.348 0.731 1.000 0.667 CB 1.404 7 residues pruned to eliminate duplicates Z: 7 6.784 1.922 0.066 0.526 1.000 0.833 CB 1.318 7 residues pruned to eliminate duplicates Z: 12 23.140 1.980 0.911 0.906 1.000 0.909 CA 1.312 12 residues pruned to eliminate duplicates Z: 9 8.958 1.831 0.626 0.542 0.875 0.500 CB 1.166 9 residues pruned to eliminate duplicates 8 1.829 1.513 0.731 0.320 0.286 0.143 C 1.126 ? Z: 7 5.644 1.902 0.064 0.250 1.000 0.333 CA 1.517 7 1.538 1.704 0.104 0.347 0.500 0.500 CB 0.788 ? Z: 15 17.605 1.777 0.800 0.612 1.000 0.714 CB 1.323 15 residues pruned to eliminate duplicates Z: 12 11.609 1.922 0.692 0.406 0.909 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 16 14.154 1.865 0.535 0.597 0.867 0.733 CB 1.342 16 residues pruned to eliminate duplicates Z: 43 43.548 2.349 0.951 0.541 0.881 0.619 CB 1.599 43 residues pruned to eliminate duplicates Z: 19 15.260 2.076 0.639 0.309 0.889 0.611 CB 1.471 19 residues pruned to eliminate duplicates Z: 9 8.052 1.832 0.244 0.617 0.875 0.625 CB 1.278 6 residues pruned to eliminate duplicates Z: 12 9.925 1.922 0.457 0.436 0.727 0.636 CB 1.570 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 7.651 1.910 0.432 0.222 0.667 0.267 CB 1.501 16 residues pruned to eliminate duplicates Z: 6 4.657 1.793 0.518 0.435 0.600 0.400 CB 1.363 Z: 12 30.393 2.072 1.167 0.700 1.000 0.636 CA 1.700 12 residues pruned to eliminate duplicates Z: 51 57.249 2.385 0.832 0.583 0.940 0.720 CB 1.820 51 residues pruned to eliminate duplicates Z: 52 63.026 2.355 0.957 0.604 0.980 0.667 CB 1.769 52 residues pruned to eliminate duplicates Z: 51 60.704 2.408 0.893 0.599 0.940 0.640 CB 1.822 51 residues pruned to eliminate duplicates Z: 51 58.359 2.375 0.939 0.598 0.900 0.620 CB 1.812 51 residues pruned to eliminate duplicates Z: 88 69.568 2.206 0.902 0.621 0.954 0.747 CB 1.663 88 residues pruned to eliminate duplicates Z: 55 54.869 2.306 0.884 0.568 0.907 0.648 CB 1.773 55 residues pruned to eliminate duplicates Z: 40 57.401 2.436 0.942 0.611 0.949 0.641 CA 1.843 40 residues pruned to eliminate duplicates Z: 50 62.775 2.409 0.888 0.621 0.980 0.653 CB 1.797 50 residues pruned to eliminate duplicates Z: 53 56.184 2.353 0.951 0.568 0.904 0.712 CB 1.759 53 residues pruned to eliminate duplicates Z: 60 45.470 2.235 0.717 0.542 0.898 0.576 CB 1.648 60 residues pruned to eliminate duplicates Z: 51 63.352 2.389 1.045 0.602 0.920 0.640 CB 1.807 51 residues pruned to eliminate duplicates Z: 51 58.712 2.396 0.892 0.569 0.940 0.640 CB 1.822 51 residues pruned to eliminate duplicates Z: 53 61.172 2.339 0.908 0.614 0.942 0.712 CB 1.810 53 residues pruned to eliminate duplicates Z: 51 63.680 2.380 1.062 0.597 0.940 0.640 CB 1.780 51 residues pruned to eliminate duplicates Z: 49 60.545 2.406 0.928 0.596 0.958 0.688 CB 1.794 49 residues pruned to eliminate duplicates Z: 50 68.611 2.427 0.996 0.634 0.980 0.633 CB 1.820 50 residues pruned to eliminate duplicates Z: 51 63.543 2.399 1.067 0.582 0.920 0.660 CB 1.820 51 residues pruned to eliminate duplicates Z: 40 55.831 2.368 1.094 0.579 0.923 0.718 CB 1.810 40 residues pruned to eliminate duplicates Z: 119 76.781 2.357 1.017 0.466 0.898 0.559 CB 1.714 119 residues pruned to eliminate duplicates Z: 50 71.365 2.430 1.150 0.604 0.959 0.653 CB 1.843 50 residues pruned to eliminate duplicates Z: 56 56.236 2.263 0.881 0.551 0.964 0.564 CB 1.758 56 residues pruned to eliminate duplicates Z: 53 59.427 2.336 0.947 0.581 0.923 0.635 CB 1.816 53 residues pruned to eliminate duplicates Z: 53 66.011 2.349 1.003 0.595 0.981 0.577 CB 1.812 53 residues pruned to eliminate duplicates Z: 42 60.795 2.434 1.097 0.599 0.951 0.634 CB 1.779 42 residues pruned to eliminate duplicates Z: 52 65.514 2.363 1.013 0.606 0.980 0.686 CB 1.778 52 residues pruned to eliminate duplicates Z: 51 71.001 2.409 1.072 0.619 1.000 0.720 CB 1.798 51 residues pruned to eliminate duplicates Z: 51 60.381 2.384 1.050 0.595 0.880 0.660 CB 1.813 51 residues pruned to eliminate duplicates Z: 53 65.465 2.352 1.007 0.603 0.962 0.654 CB 1.813 53 residues pruned to eliminate duplicates Z: 51 66.502 2.393 1.103 0.603 0.940 0.660 CB 1.803 51 residues pruned to eliminate duplicates Z: 130 90.693 2.385 1.042 0.521 0.938 0.558 CB 1.712 130 residues pruned to eliminate duplicates Z: 50 69.014 2.423 0.998 0.625 0.980 0.694 CB 1.848 50 residues pruned to eliminate duplicates Z: 52 64.328 2.391 0.974 0.599 0.961 0.725 CB 1.807 52 residues pruned to eliminate duplicates Z: 53 58.592 2.346 0.948 0.586 0.904 0.692 CB 1.811 53 residues pruned to eliminate duplicates Z: 52 64.540 2.367 1.009 0.594 0.941 0.706 CB 1.846 52 residues pruned to eliminate duplicates Z: 51 60.938 2.390 0.989 0.573 0.920 0.660 CB 1.836 51 residues pruned to eliminate duplicates Z: 53 61.778 2.355 1.054 0.595 0.885 0.654 CA 1.829 53 residues pruned to eliminate duplicates Z: 52 67.509 2.376 1.052 0.601 0.961 0.627 CB 1.834 52 residues pruned to eliminate duplicates Z: 51 68.242 2.402 1.087 0.602 0.960 0.740 CB 1.821 51 residues pruned to eliminate duplicates Z: 53 66.362 2.344 1.048 0.627 0.942 0.712 CB 1.804 53 residues pruned to eliminate duplicates Z: 50 62.594 2.418 1.060 0.580 0.898 0.673 CB 1.850 50 residues pruned to eliminate duplicates Z: 50 66.719 2.426 1.040 0.592 0.939 0.755 CB 1.879 50 residues pruned to eliminate duplicates Z: 51 62.554 2.379 0.995 0.596 0.960 0.700 CB 1.771 51 residues pruned to eliminate duplicates Z: 43 36.025 2.247 0.884 0.425 0.857 0.524 CA 1.656 43 residues pruned to eliminate duplicates Z: 47 64.106 2.467 1.044 0.615 0.913 0.674 CB 1.842 47 residues pruned to eliminate duplicates Z: 56 48.815 2.318 0.876 0.561 0.855 0.582 CB 1.670 56 residues pruned to eliminate duplicates Z: 78 71.009 2.355 0.940 0.554 0.948 0.571 CA 1.772 78 residues pruned to eliminate duplicates Z: 82 68.929 2.385 0.997 0.494 0.951 0.568 CB 1.702 82 residues pruned to eliminate duplicates Z: 119 70.907 2.283 0.977 0.488 0.915 0.559 CB 1.600 119 residues pruned to eliminate duplicates Z: 117 82.179 2.396 0.966 0.516 0.897 0.629 CB 1.777 117 residues pruned to eliminate duplicates Z: 98 83.531 2.367 1.084 0.546 0.928 0.619 CB 1.772 98 residues pruned to eliminate duplicates Z: 81 64.227 2.389 0.951 0.498 0.925 0.575 CB 1.669 81 residues pruned to eliminate duplicates Z: 80 65.598 2.360 1.026 0.510 0.924 0.620 CB 1.654 80 residues pruned to eliminate duplicates Z: 42 39.801 2.233 0.881 0.496 0.878 0.537 CB 1.692 42 residues pruned to eliminate duplicates Z: 131 92.588 2.394 1.017 0.537 0.938 0.585 CB 1.727 131 residues pruned to eliminate duplicates Z: 29 34.716 2.271 0.846 0.507 0.964 0.536 CA 1.612 29 residues pruned to eliminate duplicates Z: 127 84.628 2.384 0.991 0.504 0.929 0.611 CB 1.704 127 residues pruned to eliminate duplicates Z: 41 43.349 2.250 1.029 0.493 0.925 0.675 CB 1.634 41 residues pruned to eliminate duplicates Z: 55 53.871 2.343 0.962 0.475 0.963 0.593 CB 1.698 55 residues pruned to eliminate duplicates Z: 101 62.155 2.305 0.942 0.439 0.890 0.540 CB 1.661 101 residues pruned to eliminate duplicates Z: 51 60.453 2.388 1.149 0.538 0.920 0.620 CB 1.745 51 residues pruned to eliminate duplicates Z: 76 66.522 2.420 1.067 0.483 0.907 0.493 CB 1.723 76 residues pruned to eliminate duplicates Z: 129 89.392 2.364 0.995 0.532 0.938 0.562 CB 1.732 129 residues pruned to eliminate duplicates Z: 130 87.856 2.411 0.972 0.535 0.907 0.643 CB 1.733 130 residues pruned to eliminate duplicates Z: 30 42.055 2.254 1.135 0.510 0.966 0.690 CB 1.663 30 residues pruned to eliminate duplicates Z: 40 49.203 2.290 1.088 0.509 0.949 0.615 CA 1.721 40 residues pruned to eliminate duplicates Z: 82 62.904 2.348 0.974 0.473 0.914 0.556 CB 1.696 82 residues pruned to eliminate duplicates Z: 43 39.484 2.170 0.956 0.468 0.929 0.571 CB 1.597 43 residues pruned to eliminate duplicates Z: 125 87.482 2.400 0.998 0.549 0.911 0.589 CB 1.713 125 residues pruned to eliminate duplicates Z: 66 63.956 2.386 1.053 0.502 0.938 0.554 CB 1.722 66 residues pruned to eliminate duplicates Z: 79 72.254 2.366 1.026 0.564 0.910 0.615 CB 1.763 79 residues pruned to eliminate duplicates Z: 78 62.482 2.303 0.905 0.549 0.883 0.558 CB 1.753 78 residues pruned to eliminate duplicates Z: 91 70.000 2.343 0.997 0.494 0.933 0.533 CB 1.699 91 residues pruned to eliminate duplicates Z: 52 57.516 2.376 1.064 0.526 0.922 0.686 CB 1.737 52 residues pruned to eliminate duplicates Z: 118 80.793 2.383 1.027 0.522 0.880 0.624 CB 1.719 118 residues pruned to eliminate duplicates Z: 91 68.716 2.369 0.988 0.489 0.922 0.622 CB 1.687 91 residues pruned to eliminate duplicates Z: 78 67.657 2.385 1.040 0.531 0.909 0.636 CB 1.690 78 residues pruned to eliminate duplicates Z: 51 52.191 2.410 0.969 0.521 0.920 0.580 CB 1.655 51 residues pruned to eliminate duplicates Z: 85 65.086 2.344 0.966 0.513 0.929 0.560 CB 1.638 85 residues pruned to eliminate duplicates Z: 34 35.284 2.419 0.991 0.489 0.848 0.606 CB 1.520 34 residues pruned to eliminate duplicates Z: 76 67.365 2.388 1.084 0.525 0.920 0.560 CB 1.658 76 residues pruned to eliminate duplicates Z: 131 93.500 2.381 1.019 0.559 0.938 0.638 CB 1.717 131 residues pruned to eliminate duplicates Z: 95 72.196 2.358 1.031 0.521 0.904 0.649 CB 1.684 95 residues pruned to eliminate duplicates Z: 51 39.397 2.199 0.969 0.473 0.880 0.560 CB 1.503 51 residues pruned to eliminate duplicates Z: 102 82.679 2.389 1.039 0.554 0.921 0.634 CB 1.741 102 residues pruned to eliminate duplicates Z: 35 35.194 2.358 1.179 0.415 0.794 0.441 CB 1.617 35 residues pruned to eliminate duplicates Z: 56 51.976 2.377 1.020 0.541 0.891 0.636 CB 1.575 56 residues pruned to eliminate duplicates Z: 84 69.920 2.366 1.041 0.547 0.928 0.602 CB 1.636 84 residues pruned to eliminate duplicates Z: 22 42.656 2.347 1.086 0.594 0.952 0.762 CB 1.825 22 residues pruned to eliminate duplicates Z: 56 50.148 2.362 0.982 0.539 0.855 0.564 CB 1.626 56 residues pruned to eliminate duplicates Z: 79 67.615 2.369 1.014 0.535 0.936 0.590 CB 1.656 79 residues pruned to eliminate duplicates Z: 54 52.860 2.409 1.044 0.563 0.868 0.566 CB 1.598 54 residues pruned to eliminate duplicates Z: 80 70.102 2.407 1.079 0.563 0.911 0.633 CB 1.627 80 residues pruned to eliminate duplicates Z: 90 59.860 2.327 0.922 0.522 0.865 0.562 CB 1.605 90 residues pruned to eliminate duplicates Z: 39 34.657 2.352 0.843 0.483 0.816 0.579 CB 1.617 39 residues pruned to eliminate duplicates Z: 32 42.722 2.390 1.083 0.537 0.903 0.548 CB 1.645 32 residues pruned to eliminate duplicates Z: 27 33.011 2.303 1.271 0.478 0.808 0.462 CB 1.567 27 residues pruned to eliminate duplicates Z: 21 36.583 2.433 1.219 0.539 0.850 0.600 CB 1.715 21 residues pruned to eliminate duplicates Z: 35 48.387 2.414 1.070 0.553 0.912 0.588 CB 1.730 35 residues pruned to eliminate duplicates Z: 85 66.415 2.372 0.992 0.529 0.917 0.548 CB 1.626 85 residues pruned to eliminate duplicates Z: 32 33.268 2.325 0.780 0.536 0.871 0.484 CB 1.600 32 residues pruned to eliminate duplicates Z: 22 36.544 2.361 1.219 0.530 0.857 0.524 CB 1.725 22 residues pruned to eliminate duplicates Z: 31 41.084 2.378 1.144 0.552 0.900 0.533 CB 1.554 31 residues pruned to eliminate duplicates Z: 42 43.523 2.331 1.030 0.495 0.902 0.537 CB 1.600 42 residues pruned to eliminate duplicates Z: 34 40.161 2.380 1.153 0.531 0.848 0.455 CB 1.559 34 residues pruned to eliminate duplicates Z: 25 32.912 2.337 0.943 0.513 0.875 0.500 CB 1.669 25 residues pruned to eliminate duplicates Z: 28 28.280 2.304 0.812 0.491 0.889 0.481 CB 1.479 28 residues pruned to eliminate duplicates Z: 30 47.509 2.440 1.229 0.583 0.897 0.690 CB 1.670 30 residues pruned to eliminate duplicates Z: 28 29.800 2.268 0.951 0.442 0.889 0.741 CB 1.548 28 residues pruned to eliminate duplicates Z: 76 74.200 2.407 1.089 0.568 0.933 0.667 CB 1.710 76 residues pruned to eliminate duplicates Z: 31 35.710 2.319 0.983 0.522 0.867 0.633 CB 1.600 31 residues pruned to eliminate duplicates Z: 22 40.266 2.392 1.145 0.568 0.952 0.619 CA 1.685 22 residues pruned to eliminate duplicates Z: 32 45.062 2.423 1.143 0.528 0.871 0.548 CB 1.741 32 residues pruned to eliminate duplicates Z: 31 43.520 2.412 1.032 0.582 0.900 0.733 CB 1.665 31 residues pruned to eliminate duplicates Z: 62 50.696 2.265 1.045 0.502 0.836 0.557 CB 1.672 62 residues pruned to eliminate duplicates Z: 28 35.662 2.306 1.048 0.463 0.926 0.444 CB 1.629 28 residues pruned to eliminate duplicates Z: 34 45.162 2.400 1.092 0.526 0.909 0.576 CB 1.679 34 residues pruned to eliminate duplicates Z: 86 62.290 2.311 0.993 0.531 0.882 0.600 CB 1.613 86 residues pruned to eliminate duplicates Z: 80 71.880 2.367 1.134 0.544 0.911 0.671 CB 1.684 80 residues pruned to eliminate duplicates Z: 42 44.607 2.226 0.950 0.498 0.951 0.610 CB 1.691 42 residues pruned to eliminate duplicates Z: 18 19.734 2.222 0.811 0.428 0.824 0.353 CB 1.556 18 residues pruned to eliminate duplicates Z: 40 35.184 2.289 0.940 0.451 0.821 0.538 CB 1.627 40 residues pruned to eliminate duplicates Z: 22 16.004 2.167 0.710 0.264 0.810 0.333 CA 1.525 22 residues pruned to eliminate duplicates Z: 25 26.984 2.241 0.928 0.480 0.917 0.625 CB 1.419 25 residues pruned to eliminate duplicates Z: 14 13.803 2.181 0.577 0.466 0.769 0.615 CB 1.499 14 residues pruned to eliminate duplicates Z: 36 42.878 2.418 1.123 0.504 0.857 0.571 CB 1.641 36 residues pruned to eliminate duplicates Z: 19 13.909 2.176 0.575 0.417 0.778 0.444 CB 1.341 19 residues pruned to eliminate duplicates Z: 19 10.545 2.075 0.479 0.352 0.722 0.333 CB 1.316 19 residues pruned to eliminate duplicates Z: 89 64.445 2.312 0.974 0.541 0.898 0.591 CB 1.611 89 residues pruned to eliminate duplicates Z: 40 38.198 2.313 0.889 0.496 0.872 0.590 CB 1.612 40 residues pruned to eliminate duplicates Z: 79 57.462 2.234 0.872 0.543 0.897 0.667 CB 1.663 79 residues pruned to eliminate duplicates Z: 68 61.716 2.313 1.010 0.584 0.925 0.642 CB 1.617 68 residues pruned to eliminate duplicates Z: 57 49.604 2.334 0.888 0.561 0.911 0.679 CB 1.557 57 residues pruned to eliminate duplicates Z: 35 38.120 2.245 0.936 0.563 0.941 0.706 CB 1.503 35 residues pruned to eliminate duplicates Z: 49 44.740 2.310 0.900 0.530 0.938 0.667 CB 1.523 49 residues pruned to eliminate duplicates Z: 25 29.020 2.261 0.659 0.557 0.958 0.625 CB 1.558 25 residues pruned to eliminate duplicates Z: 20 23.575 2.166 0.586 0.624 0.895 0.632 CB 1.566 20 residues pruned to eliminate duplicates Z: 26 21.347 2.173 0.626 0.485 0.840 0.640 CB 1.461 26 residues pruned to eliminate duplicates Z: 28 24.433 2.143 0.514 0.522 0.926 0.704 CB 1.532 28 residues pruned to eliminate duplicates Z: 26 34.121 2.225 0.872 0.618 1.000 0.840 CA 1.465 26 residues pruned to eliminate duplicates Z: 52 43.478 2.202 0.850 0.609 0.882 0.588 CB 1.528 52 residues pruned to eliminate duplicates Z: 27 29.335 2.150 0.680 0.629 0.962 0.731 CB 1.468 27 residues pruned to eliminate duplicates Z: 26 21.771 1.982 0.727 0.614 0.800 0.400 CB 1.427 26 residues pruned to eliminate duplicates Z: 28 28.685 2.161 0.788 0.613 0.852 0.667 CB 1.506 28 residues pruned to eliminate duplicates Z: 82 66.078 2.276 0.880 0.632 0.914 0.704 CB 1.659 82 residues pruned to eliminate duplicates Z: 37 28.714 2.182 0.777 0.547 0.889 0.778 CB 1.326 37 residues pruned to eliminate duplicates Z: 57 45.292 2.184 0.864 0.555 0.893 0.571 CB 1.578 57 residues pruned to eliminate duplicates Z: 18 27.598 2.155 0.991 0.711 0.941 0.588 CB 1.369 18 residues pruned to eliminate duplicates Z: 59 47.622 2.240 1.019 0.554 0.879 0.586 CB 1.491 59 residues pruned to eliminate duplicates Z: 35 27.670 2.039 0.862 0.544 0.853 0.676 CB 1.403 35 residues pruned to eliminate duplicates Z: 29 33.310 2.113 0.852 0.624 1.000 0.679 CB 1.431 29 residues pruned to eliminate duplicates 172 residues left after pruning, divided into chains as follows: A: 154 B: 18 CC for partial structure against native data = 41.47 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.846, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 1.031, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 1.068, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 1.097, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 1.111, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 1.124, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 1.130, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 1.135, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 1.137, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1103 peaks > 0.5 sigma used to seed fragment search Space for about 392 unique residues taking solvent into account 233 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 36.282 2.488 0.821 0.868 1.000 0.800 CB 1.850 B: 12 34.877 2.531 0.788 0.879 0.909 0.818 CA 1.853 11 residues pruned to eliminate duplicates C: 12 41.286 2.463 1.055 0.909 1.000 0.818 CA 1.745 12 residues pruned to eliminate duplicates D: 12 40.074 2.517 1.118 0.875 0.909 0.818 CB 1.813 12 residues pruned to eliminate duplicates E: 14 17.860 2.184 1.058 0.438 0.769 0.615 CB 1.529 F: 13 28.017 2.386 0.498 0.879 1.000 0.917 CA 1.642 13 residues pruned to eliminate duplicates G: 12 39.940 2.525 0.859 0.881 1.000 0.818 CB 1.858 12 residues pruned to eliminate duplicates H: 12 34.067 2.505 0.852 0.903 0.909 0.818 CB 1.737 12 residues pruned to eliminate duplicates I: 67 59.353 2.377 0.985 0.493 0.924 0.591 CB 1.687 14 residues pruned to eliminate duplicates J: 10 40.499 2.572 0.955 0.848 1.000 0.667 CA 1.992 10 residues pruned to eliminate duplicates K: 26 27.947 2.296 0.918 0.453 0.840 0.400 CB 1.585 11 residues pruned to eliminate duplicates L: 132 79.362 2.320 0.947 0.553 0.885 0.588 CB 1.647 95 residues pruned to eliminate duplicates M: 10 26.195 2.115 1.010 0.887 1.000 0.667 CA 1.481 10 residues pruned to eliminate duplicates N: 12 33.736 2.475 1.065 0.889 0.818 0.818 CA 1.751 12 residues pruned to eliminate duplicates O: 10 15.393 2.111 0.967 0.480 0.778 0.778 CB 1.621 P: 31 40.373 2.320 1.038 0.535 0.867 0.567 CB 1.738 35 residues pruned to eliminate duplicates Q: 10 15.078 2.108 0.811 0.360 1.000 0.444 CA 1.530 9 residues pruned to eliminate duplicates R: 91 69.624 2.305 0.972 0.560 0.900 0.600 CB 1.692 91 residues pruned to eliminate duplicates S: 21 41.663 2.363 1.168 0.594 1.000 0.600 CB 1.663 21 residues pruned to eliminate duplicates T: 71 53.503 2.286 0.944 0.546 0.871 0.657 CB 1.578 71 residues pruned to eliminate duplicates U: 10 22.448 2.080 0.747 0.886 1.000 0.667 CA 1.486 10 residues pruned to eliminate duplicates V: 49 49.399 2.356 0.962 0.573 0.917 0.583 CB 1.569 49 residues pruned to eliminate duplicates W: 16 25.973 2.119 0.472 0.894 1.000 0.867 CB 1.543 X: 136 83.535 2.356 0.933 0.512 0.911 0.615 CB 1.712 135 residues pruned to eliminate duplicates Y: 53 61.123 2.334 0.947 0.586 0.962 0.635 CB 1.787 53 residues pruned to eliminate duplicates Z: 92 66.984 2.346 0.985 0.517 0.901 0.626 CB 1.645 89 residues pruned to eliminate duplicates Z: 9 27.583 2.189 0.793 0.893 1.000 0.750 CA 1.784 9 residues pruned to eliminate duplicates Z: 35 37.897 2.354 0.956 0.517 0.882 0.529 CB 1.573 32 residues pruned to eliminate duplicates Z: 10 25.568 2.081 0.831 0.887 1.000 0.778 CA 1.613 10 residues pruned to eliminate duplicates Z: 101 61.423 2.281 0.899 0.482 0.880 0.540 CB 1.641 101 residues pruned to eliminate duplicates Z: 14 30.485 2.228 0.760 0.897 1.000 0.692 CB 1.543 16 residues pruned to eliminate duplicates Z: 25 23.577 2.087 0.891 0.517 0.917 0.542 CB 1.308 25 residues pruned to eliminate duplicates Z: 12 27.364 2.006 1.079 0.854 1.000 0.727 CA 1.461 12 residues pruned to eliminate duplicates Z: 103 78.083 2.379 0.896 0.544 0.941 0.657 CB 1.745 103 residues pruned to eliminate duplicates Z: 10 15.781 2.125 1.274 0.375 0.778 0.556 CA 1.600 11 residues pruned to eliminate duplicates Z: 33 43.665 2.402 1.119 0.549 0.906 0.500 CB 1.596 38 residues pruned to eliminate duplicates Z: 58 46.748 2.294 0.843 0.496 0.895 0.632 CB 1.643 58 residues pruned to eliminate duplicates Z: 10 21.197 2.081 0.625 0.889 1.000 0.778 CA 1.504 10 residues pruned to eliminate duplicates Z: 17 29.865 2.065 0.774 0.903 0.938 0.688 CB 1.549 14 residues pruned to eliminate duplicates Z: 18 25.850 1.988 0.469 0.912 1.000 0.765 CA 1.521 18 residues pruned to eliminate duplicates Z: 17 24.621 2.058 0.516 0.899 1.000 0.875 CB 1.410 17 residues pruned to eliminate duplicates Z: 16 21.008 2.115 0.258 0.911 0.933 0.867 CB 1.548 16 residues pruned to eliminate duplicates Z: 135 82.068 2.324 0.969 0.516 0.925 0.619 CB 1.647 135 residues pruned to eliminate duplicates Z: 140 89.273 2.337 1.005 0.542 0.928 0.576 CB 1.670 141 residues pruned to eliminate duplicates Z: 70 42.045 2.299 0.933 0.391 0.841 0.507 CB 1.521 29 residues pruned to eliminate duplicates Z: 16 26.550 2.116 0.607 0.920 0.933 0.867 CB 1.522 16 residues pruned to eliminate duplicates Z: 43 47.415 2.263 0.909 0.569 0.952 0.667 CB 1.664 43 residues pruned to eliminate duplicates Z: 12 20.917 2.040 0.465 0.924 1.000 0.909 CA 1.482 12 residues pruned to eliminate duplicates Z: 12 19.076 1.962 0.650 0.823 1.000 0.727 CA 1.343 12 residues pruned to eliminate duplicates Z: 51 51.142 2.407 0.853 0.503 0.920 0.680 CB 1.757 51 residues pruned to eliminate duplicates Z: 30 25.631 2.173 0.726 0.431 0.828 0.621 CA 1.647 30 residues pruned to eliminate duplicates Z: 51 56.685 2.407 0.948 0.527 0.960 0.660 CB 1.733 51 residues pruned to eliminate duplicates Z: 56 45.803 2.258 0.904 0.568 0.891 0.691 CB 1.509 73 residues pruned to eliminate duplicates Z: 8 9.535 2.046 0.420 0.549 0.857 0.571 CB 1.380 8 residues pruned to eliminate duplicates Z: 28 32.044 2.174 0.844 0.585 0.926 0.630 CB 1.531 28 residues pruned to eliminate duplicates Z: 17 27.613 2.034 0.685 0.909 0.938 0.812 CB 1.525 Z: 12 10.729 2.005 0.664 0.358 0.818 0.545 CB 1.382 Z: 100 60.947 2.207 1.013 0.515 0.869 0.535 CB 1.564 100 residues pruned to eliminate duplicates Z: 10 14.500 2.185 0.694 0.527 0.778 0.778 CB 1.634 10 residues pruned to eliminate duplicates Z: 17 25.880 2.051 0.492 0.916 1.000 0.875 CB 1.493 17 residues pruned to eliminate duplicates Z: 55 46.491 2.249 0.687 0.539 0.926 0.574 CB 1.734 56 residues pruned to eliminate duplicates Z: 12 22.995 2.007 0.798 0.921 1.000 0.909 CA 1.353 12 residues pruned to eliminate duplicates Z: 10 11.447 2.239 0.728 0.535 0.778 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 10 24.118 2.088 0.822 0.903 1.000 0.778 CA 1.506 10 residues pruned to eliminate duplicates Z: 6 7.734 1.802 0.807 0.706 0.800 0.400 CB 1.101 Z: 29 36.340 2.235 0.960 0.545 0.929 0.643 CA 1.616 29 residues pruned to eliminate duplicates Z: 9 10.151 2.052 0.982 0.592 1.000 0.875 CB 0.808 9 residues pruned to eliminate duplicates Z: 12 32.946 2.444 1.017 0.864 0.909 0.818 CB 1.625 12 residues pruned to eliminate duplicates Z: 6 7.804 1.802 0.324 0.607 1.000 0.200 CA 1.321 6 residues pruned to eliminate duplicates Z: 12 13.238 2.010 0.808 0.393 0.909 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 18 13.560 2.018 0.588 0.464 0.824 0.529 CB 1.293 18 residues pruned to eliminate duplicates Z: 82 56.864 2.301 0.938 0.497 0.901 0.519 CB 1.576 82 residues pruned to eliminate duplicates Z: 6 3.391 1.293 0.488 0.864 1.000 0.600 N 0.578 6 residues pruned to eliminate duplicates Z: 11 14.189 2.066 0.134 0.929 1.000 0.900 CA 1.341 11 residues pruned to eliminate duplicates Z: 9 29.906 2.158 1.122 0.885 1.000 0.875 CA 1.667 9 residues pruned to eliminate duplicates Z: 9 8.243 1.916 0.291 0.426 0.875 0.500 CB 1.455 Z: 17 19.523 1.914 0.934 0.520 0.812 0.562 CA 1.590 17 residues pruned to eliminate duplicates Z: 13 17.026 1.989 0.627 0.757 0.917 0.500 CB 1.318 13 residues pruned to eliminate duplicates Z: 13 19.808 2.293 0.291 0.860 1.000 0.583 CA 1.421 13 residues pruned to eliminate duplicates Z: 15 17.849 1.959 1.155 0.430 0.786 0.571 CB 1.547 15 residues pruned to eliminate duplicates Z: 10 23.559 2.014 0.800 0.898 1.000 0.889 CA 1.550 10 residues pruned to eliminate duplicates Z: 41 29.033 2.135 0.787 0.358 0.925 0.500 CB 1.517 64 residues pruned to eliminate duplicates Z: 16 24.590 2.069 0.400 0.874 1.000 0.733 CA 1.595 Z: 18 11.338 1.934 0.497 0.390 0.824 0.647 CA 1.295 18 residues pruned to eliminate duplicates Z: 18 25.259 1.965 0.547 0.916 1.000 0.706 CB 1.423 16 residues pruned to eliminate duplicates Z: 12 16.207 1.946 0.567 0.855 0.818 0.818 CA 1.446 12 residues pruned to eliminate duplicates Z: 7 6.990 1.926 0.052 0.563 1.000 0.500 N 1.326 Z: 7 4.238 1.843 -0.074 0.572 0.833 0.500 N 1.135 Z: 17 23.858 1.948 0.431 0.902 1.000 0.750 CB 1.527 17 residues pruned to eliminate duplicates Z: 15 23.023 2.001 0.780 0.540 1.000 0.786 CB 1.661 15 residues pruned to eliminate duplicates Z: 17 14.923 2.046 0.615 0.372 0.875 0.625 CB 1.481 12 residues pruned to eliminate duplicates Z: 7 8.832 1.964 0.049 0.770 1.000 0.833 CB 1.379 7 residues pruned to eliminate duplicates Z: 17 15.775 1.923 0.754 0.414 0.812 0.625 CB 1.575 17 residues pruned to eliminate duplicates Z: 51 63.904 2.378 0.966 0.630 0.940 0.660 CB 1.821 51 residues pruned to eliminate duplicates Z: 32 31.911 2.243 0.895 0.513 0.871 0.452 CB 1.528 32 residues pruned to eliminate duplicates 6 1.647 1.696 0.657 0.287 0.600 0.400 N 0.555 ? Z: 7 6.288 1.957 0.101 0.621 1.000 0.667 CB 1.062 6 residues pruned to eliminate duplicates Z: 8 3.621 1.898 0.444 0.376 0.429 0.286 N 1.331 8 residues pruned to eliminate duplicates Z: 51 56.981 2.372 0.895 0.600 0.920 0.660 CB 1.771 51 residues pruned to eliminate duplicates Z: 95 59.335 2.259 0.925 0.485 0.883 0.532 CB 1.618 95 residues pruned to eliminate duplicates Z: 8 9.020 1.852 0.246 0.667 1.000 0.857 CB 1.265 Z: 19 13.511 2.023 0.320 0.571 0.778 0.556 CB 1.431 19 residues pruned to eliminate duplicates Z: 32 34.503 2.323 1.088 0.491 0.839 0.548 CB 1.538 32 residues pruned to eliminate duplicates Z: 51 58.795 2.351 0.892 0.595 0.960 0.680 CB 1.778 52 residues pruned to eliminate duplicates Z: 6 11.496 1.960 0.868 0.668 0.800 0.800 CB 1.503 Z: 13 11.745 2.057 0.611 0.355 0.917 0.667 CB 1.305 15 residues pruned to eliminate duplicates Z: 8 7.340 1.930 0.760 0.511 0.714 0.714 N 1.131 Z: 14 21.757 2.008 0.691 0.529 1.000 0.692 CA 1.728 14 residues pruned to eliminate duplicates Z: 40 51.230 2.338 0.848 0.623 0.974 0.692 CA 1.735 40 residues pruned to eliminate duplicates Z: 12 24.435 1.992 0.840 0.921 1.000 0.818 CA 1.415 12 residues pruned to eliminate duplicates Z: 54 40.402 2.312 0.781 0.509 0.830 0.566 CB 1.609 54 residues pruned to eliminate duplicates Z: 79 65.314 2.318 0.951 0.586 0.872 0.692 CB 1.728 79 residues pruned to eliminate duplicates Z: 10 24.396 1.982 0.924 0.886 1.000 0.667 CA 1.539 10 residues pruned to eliminate duplicates Z: 18 16.379 2.263 0.889 0.238 0.765 0.647 CA 1.647 18 residues pruned to eliminate duplicates Z: 54 53.823 2.348 0.953 0.543 0.943 0.679 CB 1.638 54 residues pruned to eliminate duplicates Z: 9 14.864 2.011 0.676 0.756 0.875 0.500 CA 1.419 9 residues pruned to eliminate duplicates Z: 110 77.695 2.298 0.992 0.582 0.890 0.651 CB 1.689 110 residues pruned to eliminate duplicates Z: 9 10.015 1.931 0.950 0.480 0.750 0.375 CB 1.278 Z: 13 26.366 2.160 0.763 0.836 0.917 0.833 CB 1.633 13 residues pruned to eliminate duplicates Z: 93 53.721 2.286 0.944 0.484 0.815 0.565 CB 1.571 65 residues pruned to eliminate duplicates Z: 64 58.427 2.425 1.012 0.476 0.921 0.556 CB 1.679 71 residues pruned to eliminate duplicates Z: 10 10.929 2.128 0.706 0.249 0.889 0.667 CA 1.508 3 residues pruned to eliminate duplicates Z: 46 37.375 2.141 0.842 0.519 0.867 0.422 CB 1.600 39 residues pruned to eliminate duplicates Z: 12 19.422 2.242 0.917 0.585 0.909 0.727 CB 1.381 12 residues pruned to eliminate duplicates Z: 45 52.266 2.254 1.052 0.525 0.955 0.614 CB 1.741 45 residues pruned to eliminate duplicates Z: 44 39.298 2.183 0.798 0.611 0.884 0.628 CB 1.555 48 residues pruned to eliminate duplicates Z: 43 34.422 2.121 0.752 0.493 0.881 0.619 CA 1.634 43 residues pruned to eliminate duplicates Z: 24 13.775 1.998 0.498 0.345 0.783 0.522 CB 1.452 15 residues pruned to eliminate duplicates Z: 21 16.374 2.120 0.957 0.402 0.800 0.500 CB 1.223 20 residues pruned to eliminate duplicates Z: 57 49.742 2.256 0.893 0.582 0.929 0.500 CB 1.549 11 residues pruned to eliminate duplicates Z: 7 4.035 1.759 -0.071 0.505 0.833 0.500 CB 1.204 6 residues pruned to eliminate duplicates Z: 8 3.061 1.740 0.648 0.226 0.571 0.429 CB 0.972 Z: 8 12.750 2.124 0.625 0.690 0.857 0.286 CB 1.369 8 residues pruned to eliminate duplicates Z: 27 28.459 2.226 0.829 0.538 0.846 0.538 CB 1.561 27 residues pruned to eliminate duplicates Z: 77 64.172 2.355 0.997 0.529 0.908 0.513 CB 1.675 77 residues pruned to eliminate duplicates Z: 11 11.410 1.847 0.326 0.597 1.000 0.600 CB 1.344 Z: 14 18.599 1.996 0.661 0.474 1.000 0.769 CB 1.597 14 residues pruned to eliminate duplicates Z: 7 4.705 1.793 0.592 0.386 0.667 0.500 O 1.139 5 residues pruned to eliminate duplicates Z: 39 51.857 2.359 0.984 0.663 0.921 0.447 CB 1.678 30 residues pruned to eliminate duplicates Z: 8 19.331 2.382 1.288 0.494 0.857 0.571 CB 1.574 8 residues pruned to eliminate duplicates Z: 29 32.265 2.257 1.039 0.575 0.857 0.536 CB 1.438 29 residues pruned to eliminate duplicates Z: 12 23.180 1.959 0.845 0.909 1.000 0.909 CA 1.373 12 residues pruned to eliminate duplicates Z: 13 5.913 1.966 0.107 0.241 0.750 0.250 CB 1.410 13 residues pruned to eliminate duplicates Z: 8 17.980 1.988 1.071 0.802 0.857 0.714 CA 1.479 8 residues pruned to eliminate duplicates Z: 23 13.931 1.990 0.345 0.350 0.864 0.500 CB 1.511 25 residues pruned to eliminate duplicates Z: 11 24.816 2.313 0.564 0.911 1.000 1.000 CA 1.537 11 residues pruned to eliminate duplicates Z: 97 63.817 2.233 0.904 0.569 0.854 0.573 CB 1.678 97 residues pruned to eliminate duplicates Z: 6 5.039 1.694 0.144 0.473 1.000 0.600 CA 1.195 Z: 13 24.182 1.935 0.954 0.661 1.000 0.833 CA 1.590 13 residues pruned to eliminate duplicates Z: 78 55.292 2.316 0.899 0.472 0.896 0.584 CB 1.644 78 residues pruned to eliminate duplicates Z: 16 11.091 1.960 0.353 0.338 0.867 0.533 CB 1.488 16 residues pruned to eliminate duplicates Z: 9 5.386 1.580 0.878 0.364 0.750 0.375 C 0.990 Z: 11 16.453 2.110 0.399 0.927 1.000 0.900 CA 1.235 11 residues pruned to eliminate duplicates Z: 17 24.358 1.977 0.800 0.870 0.938 0.562 CB 1.332 17 residues pruned to eliminate duplicates Z: 47 37.844 2.258 0.753 0.545 0.935 0.609 CB 1.443 56 residues pruned to eliminate duplicates Z: 8 3.998 1.451 0.550 0.470 0.857 0.571 CB 0.808 8 residues pruned to eliminate duplicates Z: 9 6.361 1.613 0.427 0.375 1.000 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 6 2.297 1.689 0.717 0.283 0.600 0.400 CB 0.754 Z: 93 56.111 2.270 0.994 0.485 0.837 0.554 CB 1.567 10 residues pruned to eliminate duplicates Z: 13 10.603 1.975 0.575 0.360 0.833 0.417 CB 1.374 13 residues pruned to eliminate duplicates Z: 14 3.305 1.823 0.126 0.286 0.692 0.385 CB 0.821 Z: 8 18.830 1.993 0.815 0.758 1.000 0.286 CA 1.564 8 residues pruned to eliminate duplicates Z: 19 16.312 2.264 0.446 0.476 0.778 0.500 CB 1.546 19 residues pruned to eliminate duplicates Z: 7 3.784 1.746 -0.057 0.500 0.667 0.500 O 1.408 7 residues pruned to eliminate duplicates Z: 12 32.860 2.445 0.624 0.865 1.000 0.636 CB 1.827 12 residues pruned to eliminate duplicates Z: 6 4.982 1.704 0.531 0.493 0.800 0.800 N 1.075 Z: 22 14.792 1.963 0.363 0.389 0.952 0.381 CB 1.425 22 residues pruned to eliminate duplicates Z: 12 19.082 1.890 0.520 0.913 1.000 1.000 CB 1.417 12 residues pruned to eliminate duplicates Z: 30 39.485 2.211 1.041 0.554 0.897 0.655 CB 1.719 32 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 114 78.245 2.262 0.920 0.555 0.947 0.628 CB 1.697 114 residues pruned to eliminate duplicates Z: 52 66.127 2.371 0.978 0.615 0.980 0.745 CA 1.806 52 residues pruned to eliminate duplicates Z: 15 20.910 2.064 0.770 0.483 0.929 0.786 CB 1.677 15 residues pruned to eliminate duplicates Z: 78 65.392 2.301 0.898 0.580 0.922 0.623 CB 1.713 78 residues pruned to eliminate duplicates Z: 54 56.854 2.316 0.989 0.573 0.925 0.604 CB 1.710 54 residues pruned to eliminate duplicates Z: 110 80.685 2.333 0.954 0.522 0.945 0.642 CB 1.755 58 residues pruned to eliminate duplicates Z: 13 21.359 2.020 0.623 0.834 1.000 0.750 CA 1.410 13 residues pruned to eliminate duplicates Z: 152 86.136 2.325 0.897 0.527 0.921 0.629 CB 1.680 135 residues pruned to eliminate duplicates Z: 12 15.326 1.983 0.358 0.869 1.000 0.909 CA 1.253 12 residues pruned to eliminate duplicates Z: 65 49.592 2.345 0.838 0.436 0.906 0.562 CB 1.696 65 residues pruned to eliminate duplicates Z: 76 67.940 2.402 0.991 0.517 0.920 0.533 CB 1.753 76 residues pruned to eliminate duplicates Z: 26 43.552 2.387 1.013 0.576 0.960 0.840 CA 1.755 26 residues pruned to eliminate duplicates Z: 77 61.172 2.281 0.960 0.514 0.947 0.697 CB 1.633 77 residues pruned to eliminate duplicates Z: 65 56.134 2.396 0.851 0.476 0.938 0.656 CB 1.729 65 residues pruned to eliminate duplicates Z: 79 68.945 2.329 1.011 0.562 0.910 0.654 CA 1.724 79 residues pruned to eliminate duplicates Z: 54 43.317 2.350 0.792 0.433 0.887 0.566 CB 1.707 54 residues pruned to eliminate duplicates Z: 79 60.759 2.389 0.935 0.500 0.872 0.577 CB 1.706 79 residues pruned to eliminate duplicates Z: 66 52.413 2.324 0.915 0.472 0.892 0.631 CB 1.685 66 residues pruned to eliminate duplicates Z: 75 59.642 2.367 0.951 0.495 0.919 0.514 CB 1.642 75 residues pruned to eliminate duplicates Z: 93 64.258 2.296 0.967 0.470 0.913 0.630 CB 1.676 93 residues pruned to eliminate duplicates Z: 151 85.123 2.323 0.903 0.511 0.913 0.580 CB 1.703 144 residues pruned to eliminate duplicates Z: 6 7.849 1.838 1.553 0.308 1.000 0.600 CB 0.926 6 residues pruned to eliminate duplicates Z: 81 62.788 2.393 0.985 0.488 0.900 0.512 CB 1.663 81 residues pruned to eliminate duplicates Z: 87 57.474 2.292 0.925 0.483 0.872 0.640 CB 1.638 87 residues pruned to eliminate duplicates Z: 83 55.641 2.349 0.801 0.457 0.927 0.549 CB 1.637 83 residues pruned to eliminate duplicates Z: 49 46.721 2.342 0.885 0.471 0.938 0.562 CB 1.679 49 residues pruned to eliminate duplicates Z: 67 60.816 2.394 1.044 0.505 0.909 0.591 CB 1.675 67 residues pruned to eliminate duplicates Z: 53 46.412 2.370 0.802 0.469 0.923 0.538 CB 1.685 53 residues pruned to eliminate duplicates Z: 153 92.758 2.355 0.940 0.544 0.934 0.592 CB 1.688 155 residues pruned to eliminate duplicates Z: 6 6.323 1.903 1.030 0.399 1.000 0.400 CA 0.814 6 residues pruned to eliminate duplicates Z: 34 32.165 2.338 0.916 0.386 0.879 0.545 CB 1.606 34 residues pruned to eliminate duplicates Z: 76 67.586 2.389 1.053 0.507 0.947 0.587 CB 1.670 76 residues pruned to eliminate duplicates Z: 37 34.578 2.328 1.004 0.388 0.833 0.583 CB 1.668 37 residues pruned to eliminate duplicates Z: 47 50.637 2.311 0.973 0.519 0.913 0.543 CB 1.760 47 residues pruned to eliminate duplicates Z: 50 58.859 2.421 1.103 0.519 0.939 0.653 CB 1.727 50 residues pruned to eliminate duplicates Z: 56 51.868 2.314 0.973 0.469 0.945 0.564 CB 1.672 56 residues pruned to eliminate duplicates Z: 66 58.157 2.361 1.012 0.497 0.923 0.600 CB 1.650 66 residues pruned to eliminate duplicates Z: 89 58.631 2.343 0.961 0.476 0.875 0.568 CB 1.593 89 residues pruned to eliminate duplicates Z: 74 64.969 2.396 0.951 0.520 0.959 0.589 CB 1.664 74 residues pruned to eliminate duplicates Z: 80 66.754 2.400 1.001 0.524 0.911 0.532 CB 1.676 80 residues pruned to eliminate duplicates Z: 153 90.692 2.336 0.951 0.564 0.934 0.612 CB 1.624 153 residues pruned to eliminate duplicates Z: 127 86.894 2.380 0.959 0.535 0.937 0.627 CB 1.714 127 residues pruned to eliminate duplicates Z: 133 81.652 2.336 0.948 0.522 0.909 0.598 CB 1.682 133 residues pruned to eliminate duplicates Z: 127 79.637 2.374 0.929 0.524 0.905 0.540 CB 1.672 127 residues pruned to eliminate duplicates Z: 95 67.037 2.333 0.960 0.506 0.915 0.585 CB 1.643 95 residues pruned to eliminate duplicates Z: 82 61.655 2.328 0.991 0.482 0.889 0.593 CB 1.693 82 residues pruned to eliminate duplicates Z: 104 81.151 2.364 0.977 0.537 0.932 0.612 CB 1.770 104 residues pruned to eliminate duplicates Z: 123 89.007 2.369 0.975 0.554 0.934 0.590 CB 1.748 123 residues pruned to eliminate duplicates Z: 42 31.529 2.243 1.007 0.415 0.805 0.512 CB 1.486 42 residues pruned to eliminate duplicates Z: 50 51.382 2.415 1.038 0.452 0.898 0.531 CB 1.744 50 residues pruned to eliminate duplicates Z: 37 39.576 2.392 1.071 0.427 0.861 0.556 CB 1.668 37 residues pruned to eliminate duplicates Z: 37 38.315 2.324 1.078 0.506 0.833 0.667 CB 1.578 37 residues pruned to eliminate duplicates Z: 17 17.085 2.304 0.573 0.435 0.750 0.625 CB 1.681 17 residues pruned to eliminate duplicates Z: 122 86.835 2.347 0.998 0.582 0.917 0.678 CB 1.697 125 residues pruned to eliminate duplicates Z: 6 6.065 1.623 0.531 0.337 1.000 0.800 O 1.305 6 residues pruned to eliminate duplicates Z: 14 12.412 1.996 0.665 0.166 1.000 0.462 CB 1.555 14 residues pruned to eliminate duplicates Z: 23 33.158 2.304 1.074 0.516 0.864 0.500 CB 1.686 23 residues pruned to eliminate duplicates Z: 35 31.109 2.322 0.832 0.515 0.824 0.471 CB 1.500 35 residues pruned to eliminate duplicates Z: 74 63.001 2.351 0.995 0.524 0.918 0.644 CB 1.673 74 residues pruned to eliminate duplicates Z: 21 34.632 2.390 1.183 0.567 0.850 0.450 CB 1.636 21 residues pruned to eliminate duplicates Z: 44 45.737 2.388 0.885 0.532 0.907 0.558 CB 1.656 44 residues pruned to eliminate duplicates Z: 21 29.349 2.395 0.946 0.527 0.850 0.500 CB 1.613 21 residues pruned to eliminate duplicates Z: 36 23.084 2.191 0.772 0.391 0.829 0.429 CB 1.362 36 residues pruned to eliminate duplicates Z: 26 31.641 2.311 0.829 0.520 0.960 0.440 CB 1.529 26 residues pruned to eliminate duplicates Z: 29 41.552 2.409 1.029 0.591 0.929 0.607 CB 1.586 29 residues pruned to eliminate duplicates Z: 22 31.108 2.266 1.051 0.530 0.905 0.429 CB 1.568 22 residues pruned to eliminate duplicates Z: 66 64.004 2.380 0.980 0.563 0.938 0.631 CB 1.689 66 residues pruned to eliminate duplicates Z: 21 30.606 2.304 1.043 0.570 0.850 0.450 CB 1.600 21 residues pruned to eliminate duplicates Z: 32 38.480 2.299 1.120 0.547 0.903 0.516 CB 1.500 32 residues pruned to eliminate duplicates Z: 27 39.059 2.349 1.168 0.519 0.885 0.538 CB 1.669 27 residues pruned to eliminate duplicates Z: 22 28.089 2.287 0.853 0.541 0.952 0.619 CB 1.459 22 residues pruned to eliminate duplicates Z: 27 26.141 2.182 0.893 0.504 0.846 0.346 CB 1.462 27 residues pruned to eliminate duplicates Z: 32 39.434 2.380 0.976 0.571 0.903 0.581 CB 1.556 32 residues pruned to eliminate duplicates Z: 16 22.502 2.306 0.945 0.462 0.800 0.467 CB 1.683 16 residues pruned to eliminate duplicates Z: 86 69.886 2.355 1.061 0.544 0.918 0.635 CB 1.629 86 residues pruned to eliminate duplicates Z: 41 32.483 2.249 1.099 0.435 0.825 0.400 CB 1.411 41 residues pruned to eliminate duplicates Z: 20 38.061 2.393 0.980 0.610 1.000 0.579 CB 1.660 20 residues pruned to eliminate duplicates Z: 39 41.944 2.282 0.927 0.521 0.895 0.632 CA 1.693 39 residues pruned to eliminate duplicates Z: 54 51.102 2.322 1.099 0.526 0.868 0.585 CB 1.618 54 residues pruned to eliminate duplicates Z: 84 68.038 2.341 1.079 0.542 0.916 0.602 CB 1.609 84 residues pruned to eliminate duplicates Z: 75 64.825 2.327 1.073 0.559 0.919 0.622 CB 1.606 75 residues pruned to eliminate duplicates Z: 80 64.270 2.354 1.024 0.544 0.911 0.595 CB 1.595 80 residues pruned to eliminate duplicates Z: 41 29.640 2.243 0.856 0.445 0.825 0.425 CB 1.444 41 residues pruned to eliminate duplicates Z: 6 3.553 1.978 -0.170 0.512 1.000 0.400 CB 0.956 6 residues pruned to eliminate duplicates Z: 27 13.696 2.058 0.857 0.258 0.769 0.615 CB 1.206 27 residues pruned to eliminate duplicates Z: 20 20.329 2.183 0.853 0.406 0.842 0.632 CB 1.511 20 residues pruned to eliminate duplicates Z: 11 13.037 2.090 0.939 0.427 0.700 0.700 CB 1.568 11 residues pruned to eliminate duplicates Z: 12 8.168 2.015 0.362 0.235 0.818 0.364 CB 1.492 12 residues pruned to eliminate duplicates Z: 14 5.851 1.792 0.471 0.228 0.692 0.462 CA 1.222 14 residues pruned to eliminate duplicates Z: 27 26.532 2.229 0.562 0.552 0.923 0.692 CB 1.539 27 residues pruned to eliminate duplicates Z: 47 36.336 2.216 0.764 0.517 0.870 0.543 CB 1.549 47 residues pruned to eliminate duplicates Z: 59 47.964 2.308 0.896 0.514 0.897 0.621 CB 1.583 59 residues pruned to eliminate duplicates Z: 15 19.634 2.214 0.786 0.525 0.857 0.500 CB 1.511 15 residues pruned to eliminate duplicates Z: 26 29.728 2.236 0.678 0.571 0.960 0.680 CB 1.541 26 residues pruned to eliminate duplicates Z: 26 18.542 2.167 0.543 0.494 0.800 0.560 CB 1.394 26 residues pruned to eliminate duplicates Z: 26 32.486 2.266 0.775 0.591 0.960 0.720 CB 1.542 26 residues pruned to eliminate duplicates Z: 19 25.531 2.154 0.742 0.661 0.889 0.667 CA 1.555 19 residues pruned to eliminate duplicates Z: 20 20.639 2.234 0.525 0.589 0.842 0.684 CB 1.515 20 residues pruned to eliminate duplicates Z: 27 28.798 2.175 0.937 0.558 0.846 0.731 CB 1.497 27 residues pruned to eliminate duplicates Z: 19 31.100 2.265 0.891 0.682 0.944 0.611 CB 1.532 19 residues pruned to eliminate duplicates Z: 23 32.775 2.320 0.794 0.597 0.955 0.682 CB 1.604 23 residues pruned to eliminate duplicates Z: 28 26.019 2.193 0.769 0.527 0.889 0.704 CB 1.414 28 residues pruned to eliminate duplicates Z: 69 54.064 2.284 0.887 0.522 0.897 0.632 CB 1.660 69 residues pruned to eliminate duplicates Z: 26 32.291 2.222 0.960 0.607 0.920 0.400 CB 1.457 26 residues pruned to eliminate duplicates Z: 26 26.997 2.229 0.859 0.495 0.880 0.520 CB 1.488 26 residues pruned to eliminate duplicates Z: 25 31.062 2.251 0.827 0.630 0.917 0.583 CB 1.488 25 residues pruned to eliminate duplicates Z: 27 26.723 2.168 0.845 0.576 0.885 0.577 CB 1.377 27 residues pruned to eliminate duplicates Z: 23 23.321 2.080 0.597 0.684 0.909 0.409 CB 1.391 23 residues pruned to eliminate duplicates Z: 28 26.377 2.126 0.752 0.521 0.926 0.444 CB 1.441 28 residues pruned to eliminate duplicates Z: 72 57.793 2.290 0.733 0.612 0.901 0.676 CB 1.724 72 residues pruned to eliminate duplicates Z: 80 62.691 2.295 0.809 0.572 0.911 0.709 CB 1.738 80 residues pruned to eliminate duplicates Z: 61 48.009 2.183 0.798 0.552 0.900 0.567 CB 1.668 61 residues pruned to eliminate duplicates Z: 27 37.167 2.282 0.897 0.594 0.923 0.385 CB 1.668 27 residues pruned to eliminate duplicates Z: 21 39.342 2.416 1.001 0.616 0.900 0.650 CB 1.812 21 residues pruned to eliminate duplicates Z: 52 58.224 2.345 0.905 0.590 0.941 0.686 CB 1.779 52 residues pruned to eliminate duplicates Z: 51 61.703 2.386 0.965 0.609 0.920 0.740 CB 1.824 51 residues pruned to eliminate duplicates Z: 52 57.669 2.355 0.882 0.609 0.922 0.608 CB 1.783 52 residues pruned to eliminate duplicates Z: 28 34.047 2.300 0.853 0.567 0.889 0.519 CB 1.621 28 residues pruned to eliminate duplicates Z: 53 52.691 2.333 0.872 0.599 0.885 0.673 CB 1.721 53 residues pruned to eliminate duplicates Z: 54 53.385 2.291 0.772 0.609 0.925 0.698 CB 1.760 54 residues pruned to eliminate duplicates Z: 53 55.778 2.332 0.812 0.595 0.942 0.654 CB 1.773 53 residues pruned to eliminate duplicates Z: 22 38.247 2.392 0.934 0.607 0.905 0.667 CB 1.801 22 residues pruned to eliminate duplicates Z: 52 60.237 2.371 0.915 0.603 0.941 0.706 CB 1.789 52 residues pruned to eliminate duplicates Z: 51 60.719 2.366 0.869 0.608 0.960 0.680 CB 1.826 51 residues pruned to eliminate duplicates Z: 52 60.435 2.361 0.847 0.596 1.000 0.647 CB 1.770 52 residues pruned to eliminate duplicates Z: 55 51.114 2.281 0.857 0.592 0.870 0.630 CB 1.728 55 residues pruned to eliminate duplicates Z: 27 35.747 2.316 0.720 0.613 0.923 0.538 CB 1.713 27 residues pruned to eliminate duplicates Z: 56 49.360 2.232 0.863 0.553 0.909 0.636 CB 1.672 56 residues pruned to eliminate duplicates Z: 52 58.100 2.361 0.979 0.565 0.902 0.686 CB 1.812 52 residues pruned to eliminate duplicates Z: 59 54.731 2.256 0.963 0.553 0.879 0.603 CB 1.752 59 residues pruned to eliminate duplicates Z: 52 57.300 2.345 0.910 0.598 0.922 0.725 CB 1.769 52 residues pruned to eliminate duplicates Z: 54 58.796 2.308 0.952 0.600 0.925 0.623 CA 1.762 54 residues pruned to eliminate duplicates Z: 51 62.829 2.387 0.896 0.618 0.960 0.640 CB 1.829 51 residues pruned to eliminate duplicates Z: 78 64.417 2.296 0.896 0.573 0.935 0.649 CB 1.681 78 residues pruned to eliminate duplicates Z: 53 58.136 2.344 0.881 0.600 0.923 0.654 CB 1.801 53 residues pruned to eliminate duplicates Z: 54 56.345 2.287 0.912 0.602 0.906 0.585 CB 1.774 54 residues pruned to eliminate duplicates Z: 56 57.665 2.274 0.955 0.568 0.945 0.655 CB 1.732 56 residues pruned to eliminate duplicates Z: 52 64.016 2.370 1.033 0.604 0.941 0.647 CB 1.790 52 residues pruned to eliminate duplicates Z: 52 65.771 2.371 1.026 0.599 0.980 0.667 CB 1.780 52 residues pruned to eliminate duplicates Z: 53 62.618 2.349 0.936 0.607 0.962 0.635 CB 1.795 53 residues pruned to eliminate duplicates Z: 56 59.484 2.255 0.985 0.563 0.964 0.673 CB 1.749 56 residues pruned to eliminate duplicates Z: 43 59.264 2.374 1.094 0.606 0.929 0.667 CB 1.791 43 residues pruned to eliminate duplicates Z: 53 60.297 2.333 0.968 0.592 0.942 0.635 CB 1.770 53 residues pruned to eliminate duplicates Z: 53 62.235 2.335 1.026 0.580 0.923 0.635 CB 1.829 53 residues pruned to eliminate duplicates Z: 52 61.382 2.351 0.991 0.613 0.922 0.529 CB 1.791 52 residues pruned to eliminate duplicates Z: 52 63.466 2.342 1.063 0.582 0.961 0.627 CB 1.770 52 residues pruned to eliminate duplicates Z: 53 62.928 2.344 1.073 0.602 0.923 0.673 CB 1.767 53 residues pruned to eliminate duplicates Z: 51 62.618 2.394 0.985 0.613 0.920 0.660 CB 1.820 51 residues pruned to eliminate duplicates Z: 52 65.027 2.368 1.015 0.613 0.961 0.667 CB 1.784 52 residues pruned to eliminate duplicates Z: 25 14.492 1.929 0.461 0.344 0.875 0.542 CB 1.421 25 residues pruned to eliminate duplicates Z: 6 7.621 1.700 1.012 0.357 1.000 0.400 CA 1.163 6 residues pruned to eliminate duplicates Z: 23 12.498 2.010 0.135 0.359 0.909 0.682 CB 1.495 23 residues pruned to eliminate duplicates Z: 24 16.108 2.004 0.464 0.320 0.957 0.609 CB 1.460 24 residues pruned to eliminate duplicates Z: 27 13.215 1.936 0.373 0.304 0.923 0.577 CB 1.313 27 residues pruned to eliminate duplicates Z: 23 15.775 2.035 0.421 0.330 0.909 0.591 CB 1.542 23 residues pruned to eliminate duplicates Z: 7 8.373 1.930 0.843 0.418 0.833 0.667 CA 1.256 7 residues pruned to eliminate duplicates Z: 21 15.487 2.107 0.318 0.360 0.900 0.450 CB 1.612 21 residues pruned to eliminate duplicates Z: 23 13.367 1.965 0.451 0.315 0.818 0.409 CB 1.500 23 residues pruned to eliminate duplicates Z: 20 14.497 2.145 0.479 0.304 0.842 0.421 CB 1.547 20 residues pruned to eliminate duplicates Z: 22 13.532 2.044 0.209 0.353 0.905 0.571 CB 1.549 22 residues pruned to eliminate duplicates Z: 26 12.104 1.921 0.420 0.303 0.840 0.360 CB 1.315 26 residues pruned to eliminate duplicates Z: 26 12.581 1.896 0.280 0.310 0.960 0.520 CB 1.333 26 residues pruned to eliminate duplicates Z: 23 14.168 2.027 0.372 0.251 1.000 0.455 CB 1.447 25 residues pruned to eliminate duplicates Z: 6 3.472 1.605 0.036 0.444 1.000 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 23 12.094 1.986 0.378 0.325 0.864 0.455 CB 1.323 23 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 152 B: 19 CC for partial structure against native data = 40.23 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.717, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.834, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 1.015, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 1.057, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 1.092, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 1.108, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 1.125, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 1.133, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 1.141, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 1.145, Connect. = 0.810 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.56 - 3.58 - 3.12 - 2.82 - 2.62 - 2.46 - 2.33 - 2.23 - 2.14 - 2.07 0.792 0.830 0.798 0.776 0.745 0.729 0.712 0.682 0.667 0.649 0.902 0.939 0.914 0.899 0.863 0.851 0.824 0.783 0.783 0.753 N 2317 2334 2290 2379 2247 2340 2394 2250 2374 2165 Estimated mean FOM = 0.738 Pseudo-free CC = 76.17 % Best trace (cycle 3 with CC 41.47%) was saved as ./1vr3-2.1-parrot-noncs/1vr3-2.1-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.9 - FFTs and peak-searches 5.8 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 356.8 - Tripeptide search 6422.3 - Chain tracing 0.0 - NCS analysis 10.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:38:07 Total time: 6798.99 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 113.86 Used memory is bytes: 18296480