++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:57:16 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: ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.ins Phases from ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.phi Native data from ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.hkl Listing output to ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.lst Phases output to ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.phs Poly-Ala trace output to ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 34433 Reflections read from file ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.phi 34433 Reflections read from file ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.hkl 34433 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000326h^2 +0.000129k^2 -0.000101l^2 +0.000000kl +0.000000hl +0.000000hk 616 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 45 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.728 = 0.300, Contrast = 0.121, Connect. = 0.551 for dens.mod. cycle 1 = 0.300, Contrast = 0.331, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.761, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.781, Connect. = 0.798 for dens.mod. cycle 6 = 0.300, Contrast = 0.791, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.798, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.803, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1512 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 330 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 63 42.356 2.170 1.017 0.483 0.871 0.548 CB 1.436 B: 54 49.022 2.230 0.919 0.601 0.962 0.623 CB 1.485 41 residues pruned to eliminate duplicates C: 48 35.618 2.123 0.817 0.545 0.915 0.596 CB 1.408 D: 20 23.839 2.086 0.732 0.867 0.947 0.789 CB 1.169 E: 41 32.911 1.968 0.868 0.704 0.925 0.625 CB 1.270 13 residues pruned to eliminate duplicates F: 31 35.371 1.971 1.025 0.809 0.967 0.533 CB 1.279 31 residues pruned to eliminate duplicates G: 11 9.734 2.085 0.432 0.341 0.900 0.500 CA 1.363 H: 8 6.923 1.860 0.827 0.537 0.714 0.571 CB 1.040 8 residues pruned to eliminate duplicates I: 104 55.336 2.203 0.860 0.512 0.903 0.534 CB 1.456 59 residues pruned to eliminate duplicates J: 63 49.883 2.307 0.871 0.533 0.919 0.581 CB 1.546 65 residues pruned to eliminate duplicates K: 51 32.850 2.110 0.750 0.531 0.880 0.560 CB 1.386 51 residues pruned to eliminate duplicates L: 18 20.115 2.084 1.171 0.285 0.882 0.471 CB 1.558 18 residues pruned to eliminate duplicates M: 17 29.146 2.176 0.975 0.872 1.000 0.875 CB 1.236 17 residues pruned to eliminate duplicates N: 97 56.802 2.234 0.917 0.514 0.906 0.635 CB 1.474 97 residues pruned to eliminate duplicates O: 9 23.536 2.140 1.093 0.837 1.000 0.875 CB 1.389 9 residues pruned to eliminate duplicates P: 82 48.688 2.228 0.744 0.547 0.889 0.667 CB 1.497 82 residues pruned to eliminate duplicates Q: 12 23.482 2.200 1.263 0.488 0.909 0.545 CA 1.583 12 residues pruned to eliminate duplicates R: 40 27.939 2.029 0.860 0.477 0.846 0.718 CB 1.434 40 residues pruned to eliminate duplicates S: 79 55.680 2.237 0.955 0.569 0.885 0.641 CB 1.524 80 residues pruned to eliminate duplicates T: 11 12.774 2.119 0.849 0.409 0.800 0.600 CB 1.417 11 residues pruned to eliminate duplicates U: 67 44.091 2.149 0.998 0.565 0.879 0.636 CB 1.350 58 residues pruned to eliminate duplicates V: 9 29.378 2.286 1.233 0.901 0.875 0.625 CB 1.660 9 residues pruned to eliminate duplicates W: 10 25.966 2.254 0.813 0.892 1.000 0.778 CB 1.521 10 residues pruned to eliminate duplicates X: 6 9.910 1.664 0.589 0.810 1.000 0.600 N 1.280 6 residues pruned to eliminate duplicates Y: 12 19.408 2.158 1.444 0.471 0.818 0.545 CB 1.397 12 residues pruned to eliminate duplicates Z: 11 26.947 2.205 1.059 0.824 1.000 0.800 CB 1.417 11 residues pruned to eliminate duplicates Z: 11 23.343 2.026 0.929 0.850 1.000 0.900 CA 1.399 11 residues pruned to eliminate duplicates Z: 30 28.095 2.044 0.738 0.632 0.897 0.655 CB 1.448 30 residues pruned to eliminate duplicates Z: 21 33.171 2.041 0.939 0.893 1.000 0.800 CB 1.346 19 residues pruned to eliminate duplicates Z: 21 21.877 1.892 0.549 0.909 1.000 0.900 CB 1.185 21 residues pruned to eliminate duplicates Z: 17 37.383 2.208 1.238 0.871 1.000 0.625 CB 1.379 18 residues pruned to eliminate duplicates Z: 7 4.989 1.587 0.761 0.387 0.833 0.500 CB 0.986 7 residues pruned to eliminate duplicates Z: 105 67.862 2.262 0.953 0.617 0.933 0.683 CB 1.446 97 residues pruned to eliminate duplicates Z: 11 14.387 2.303 0.821 0.469 0.800 0.700 CB 1.398 11 residues pruned to eliminate duplicates Z: 10 27.985 2.241 0.921 0.910 1.000 0.778 CB 1.537 10 residues pruned to eliminate duplicates Z: 9 13.869 2.103 1.080 0.482 0.750 0.625 CA 1.522 9 residues pruned to eliminate duplicates Z: 10 30.045 2.146 1.027 0.900 1.000 0.667 CB 1.644 10 residues pruned to eliminate duplicates Z: 30 40.091 2.144 1.165 0.782 0.966 0.759 CB 1.295 30 residues pruned to eliminate duplicates Z: 6 3.304 1.616 0.353 0.317 0.800 0.400 CB 1.034 6 residues pruned to eliminate duplicates Z: 126 58.136 2.111 0.883 0.570 0.888 0.576 CB 1.377 110 residues pruned to eliminate duplicates Z: 20 32.287 2.129 1.008 0.865 1.000 0.789 CB 1.269 20 residues pruned to eliminate duplicates Z: 21 26.115 1.889 0.837 0.914 1.000 0.550 CB 1.190 21 residues pruned to eliminate duplicates Z: 118 54.918 2.190 0.764 0.563 0.872 0.632 CB 1.418 118 residues pruned to eliminate duplicates Z: 13 19.848 2.039 0.384 0.857 0.917 0.750 CB 1.632 13 residues pruned to eliminate duplicates Z: 43 32.275 2.091 0.741 0.518 0.952 0.619 CB 1.411 43 residues pruned to eliminate duplicates Z: 8 3.536 1.712 0.830 0.459 0.714 0.429 CB 0.622 Z: 11 22.164 2.146 0.878 0.893 1.000 0.900 CB 1.248 11 residues pruned to eliminate duplicates Z: 22 32.825 1.999 1.081 0.845 0.952 0.762 CB 1.344 22 residues pruned to eliminate duplicates Z: 33 40.977 2.230 1.247 0.508 0.906 0.594 CB 1.583 33 residues pruned to eliminate duplicates Z: 75 41.719 2.143 0.841 0.565 0.851 0.622 CB 1.357 75 residues pruned to eliminate duplicates Z: 14 13.570 1.996 0.703 0.476 0.846 0.846 CB 1.340 14 residues pruned to eliminate duplicates Z: 24 27.237 2.084 0.926 0.532 0.913 0.652 CB 1.501 24 residues pruned to eliminate duplicates Z: 10 23.275 2.108 0.720 0.910 1.000 0.889 CA 1.517 10 residues pruned to eliminate duplicates Z: 11 22.579 2.072 0.850 0.885 1.000 0.700 CB 1.345 11 residues pruned to eliminate duplicates Z: 13 19.901 2.040 0.401 0.867 0.917 0.750 CA 1.605 13 residues pruned to eliminate duplicates Z: 12 20.194 2.081 0.300 0.933 1.000 0.909 CA 1.572 12 residues pruned to eliminate duplicates Z: 20 32.538 2.120 1.090 0.876 1.000 0.842 CB 1.225 20 residues pruned to eliminate duplicates Z: 92 49.565 2.078 1.033 0.555 0.890 0.571 CB 1.309 97 residues pruned to eliminate duplicates Z: 17 27.565 2.011 0.855 0.956 1.000 1.000 CB 1.269 17 residues pruned to eliminate duplicates Z: 10 5.388 1.749 1.128 0.385 0.667 0.444 CB 0.818 10 residues pruned to eliminate duplicates Z: 10 23.037 2.041 0.968 0.839 0.889 0.556 CB 1.606 10 residues pruned to eliminate duplicates Z: 57 49.898 2.280 0.984 0.520 0.964 0.500 CB 1.499 57 residues pruned to eliminate duplicates Z: 20 28.292 2.118 0.802 0.865 0.947 0.737 CB 1.316 20 residues pruned to eliminate duplicates Z: 12 17.252 2.071 0.243 0.877 0.909 0.818 CA 1.614 12 residues pruned to eliminate duplicates Z: 84 48.986 2.175 0.905 0.563 0.867 0.602 CB 1.408 84 residues pruned to eliminate duplicates Z: 21 16.212 1.920 0.792 0.385 0.900 0.600 CB 1.323 21 residues pruned to eliminate duplicates Z: 31 34.392 2.098 1.136 0.766 0.933 0.667 CB 1.186 31 residues pruned to eliminate duplicates Z: 10 21.569 2.132 0.914 0.895 0.889 0.889 CB 1.421 10 residues pruned to eliminate duplicates Z: 19 24.926 2.215 1.057 0.475 0.889 0.500 CB 1.488 19 residues pruned to eliminate duplicates Z: 19 24.147 2.224 0.927 0.493 0.833 0.556 CB 1.604 19 residues pruned to eliminate duplicates Z: 24 26.937 2.140 0.903 0.474 0.957 0.652 CB 1.481 24 residues pruned to eliminate duplicates Z: 28 35.532 2.063 1.109 0.798 0.889 0.481 CB 1.362 28 residues pruned to eliminate duplicates Z: 8 30.115 2.421 1.155 0.744 1.000 0.714 CB 1.753 8 residues pruned to eliminate duplicates Z: 13 14.059 1.907 0.570 0.524 0.917 0.667 CB 1.445 13 residues pruned to eliminate duplicates Z: 14 16.436 1.712 0.433 0.902 1.000 0.769 CA 1.325 14 residues pruned to eliminate duplicates Z: 57 54.057 2.311 1.195 0.544 0.893 0.661 CB 1.528 57 residues pruned to eliminate duplicates Z: 27 20.771 2.044 0.484 0.564 0.885 0.769 CB 1.428 27 residues pruned to eliminate duplicates Z: 38 40.818 2.070 1.064 0.731 0.946 0.757 CB 1.349 38 residues pruned to eliminate duplicates Z: 37 24.764 2.019 0.680 0.612 0.806 0.556 CB 1.358 37 residues pruned to eliminate duplicates Z: 21 30.230 2.048 0.876 0.874 1.000 0.850 CB 1.281 21 residues pruned to eliminate duplicates Z: 11 21.811 2.138 0.868 0.897 1.000 0.800 CB 1.236 11 residues pruned to eliminate duplicates Z: 36 30.800 2.067 0.705 0.653 0.886 0.714 CB 1.446 36 residues pruned to eliminate duplicates Z: 42 37.168 2.177 1.027 0.483 0.951 0.634 CB 1.406 42 residues pruned to eliminate duplicates Z: 19 29.036 2.008 1.033 0.955 0.944 0.556 CB 1.220 19 residues pruned to eliminate duplicates Z: 13 9.823 1.920 0.355 0.435 0.833 0.667 CB 1.398 13 residues pruned to eliminate duplicates Z: 35 25.114 2.005 0.698 0.567 0.853 0.588 CB 1.390 35 residues pruned to eliminate duplicates Z: 10 18.688 2.048 0.858 0.641 1.000 0.778 CB 1.435 10 residues pruned to eliminate duplicates Z: 60 48.214 2.253 0.901 0.576 0.881 0.661 CB 1.546 60 residues pruned to eliminate duplicates Z: 12 29.433 2.305 1.445 0.525 1.000 0.636 CB 1.536 12 residues pruned to eliminate duplicates Z: 62 43.273 2.174 0.778 0.598 0.885 0.623 CB 1.475 62 residues pruned to eliminate duplicates Z: 12 17.923 1.922 0.307 0.933 1.000 0.818 CB 1.501 12 residues pruned to eliminate duplicates Z: 9 17.858 2.083 0.343 0.881 1.000 1.000 CB 1.635 9 residues pruned to eliminate duplicates Z: 66 52.646 2.175 0.993 0.605 0.938 0.600 CB 1.452 66 residues pruned to eliminate duplicates Z: 24 23.420 2.115 0.884 0.509 0.870 0.609 CB 1.397 24 residues pruned to eliminate duplicates Z: 63 48.939 2.199 0.947 0.603 0.935 0.613 CB 1.407 63 residues pruned to eliminate duplicates Z: 97 61.844 2.246 1.029 0.531 0.906 0.646 CB 1.483 97 residues pruned to eliminate duplicates Z: 15 25.460 2.166 1.185 0.490 0.929 0.571 CB 1.564 15 residues pruned to eliminate duplicates Z: 102 59.520 2.139 1.063 0.567 0.911 0.594 CB 1.380 102 residues pruned to eliminate duplicates Z: 9 3.718 1.828 -0.074 0.507 0.750 0.625 CB 1.028 Z: 35 30.123 2.123 0.732 0.653 0.853 0.618 CB 1.428 35 residues pruned to eliminate duplicates Z: 20 23.049 1.921 0.693 0.925 0.947 0.842 CB 1.204 20 residues pruned to eliminate duplicates Z: 24 24.597 2.186 0.997 0.461 0.826 0.522 CB 1.480 24 residues pruned to eliminate duplicates Z: 19 30.665 1.989 1.093 0.952 0.944 0.722 CB 1.265 19 residues pruned to eliminate duplicates Z: 14 35.564 2.318 0.907 0.941 1.000 1.000 CB 1.548 14 residues pruned to eliminate duplicates Z: 7 17.378 1.747 1.272 0.874 1.000 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 110 66.249 2.212 0.949 0.616 0.927 0.624 CB 1.423 110 residues pruned to eliminate duplicates Z: 6 11.267 1.677 0.693 0.813 1.000 1.000 CA 1.351 6 residues pruned to eliminate duplicates Z: 22 23.515 1.817 0.873 0.883 0.952 0.667 CB 1.145 22 residues pruned to eliminate duplicates Z: 23 32.241 2.190 1.274 0.562 0.909 0.545 CB 1.429 23 residues pruned to eliminate duplicates Z: 19 25.848 1.971 0.886 0.936 0.944 0.667 CB 1.209 19 residues pruned to eliminate duplicates Z: 12 21.342 2.076 0.486 0.924 0.909 0.818 CB 1.611 12 residues pruned to eliminate duplicates Z: 10 9.937 1.569 0.582 0.509 1.000 0.667 CB 1.323 Z: 12 16.486 1.912 0.211 0.924 1.000 0.909 CB 1.508 12 residues pruned to eliminate duplicates Z: 8 14.948 1.946 0.879 0.805 0.857 0.286 CA 1.381 8 residues pruned to eliminate duplicates Z: 11 20.021 2.098 0.848 0.900 1.000 0.700 CB 1.167 11 residues pruned to eliminate duplicates Z: 49 35.771 2.217 0.789 0.539 0.833 0.604 CB 1.503 49 residues pruned to eliminate duplicates Z: 19 29.104 1.984 0.804 0.957 1.000 0.889 CB 1.315 19 residues pruned to eliminate duplicates Z: 21 22.026 1.873 0.674 0.896 1.000 0.600 CB 1.125 21 residues pruned to eliminate duplicates Z: 27 36.404 2.251 1.263 0.581 0.885 0.423 CB 1.466 27 residues pruned to eliminate duplicates Z: 11 9.675 1.700 0.890 0.410 0.800 0.500 CA 1.307 11 residues pruned to eliminate duplicates Z: 7 11.830 1.957 0.883 0.871 0.833 0.667 CB 1.147 7 residues pruned to eliminate duplicates Z: 77 45.717 2.149 0.855 0.573 0.895 0.605 CB 1.370 77 residues pruned to eliminate duplicates Z: 8 7.943 1.696 0.701 0.544 0.857 0.714 CB 1.164 9 residues pruned to eliminate duplicates Z: 31 29.446 2.151 0.737 0.620 0.900 0.667 CB 1.427 31 residues pruned to eliminate duplicates Z: 13 18.710 1.951 0.335 0.902 1.000 0.583 CB 1.479 13 residues pruned to eliminate duplicates Z: 22 24.043 1.808 0.859 0.881 0.905 0.667 CB 1.249 22 residues pruned to eliminate duplicates Z: 10 4.242 1.653 0.527 0.375 0.889 0.333 CB 0.720 10 residues pruned to eliminate duplicates Z: 7 7.830 1.653 0.715 0.564 0.833 0.833 CB 1.272 Z: 21 25.394 1.899 0.756 0.920 1.000 0.750 CB 1.199 21 residues pruned to eliminate duplicates Z: 8 9.655 1.852 0.993 0.703 0.714 0.429 CB 1.151 8 residues pruned to eliminate duplicates Z: 8 3.555 1.547 -0.109 0.815 0.714 0.714 CB 1.037 8 residues pruned to eliminate duplicates Z: 9 9.320 1.858 1.440 0.618 0.875 0.750 CB 0.743 9 residues pruned to eliminate duplicates Z: 29 29.938 1.969 1.041 0.802 0.893 0.536 CB 1.211 29 residues pruned to eliminate duplicates Z: 18 21.817 2.123 1.231 0.525 0.824 0.529 CB 1.324 18 residues pruned to eliminate duplicates Z: 39 43.395 2.255 1.085 0.569 0.921 0.658 CB 1.520 39 residues pruned to eliminate duplicates Z: 86 50.874 2.159 0.887 0.558 0.882 0.659 CB 1.451 86 residues pruned to eliminate duplicates Z: 8 9.496 1.608 0.599 0.752 0.857 0.714 CB 1.300 7 residues pruned to eliminate duplicates Z: 8 7.376 1.635 0.590 0.466 0.857 0.714 C 1.296 7 residues pruned to eliminate duplicates Z: 21 24.308 1.868 0.821 0.914 0.950 0.650 CB 1.190 22 residues pruned to eliminate duplicates Z: 90 55.013 2.231 0.916 0.570 0.876 0.674 CB 1.454 90 residues pruned to eliminate duplicates Z: 11 21.271 1.998 1.188 0.517 1.000 0.900 CB 1.513 11 residues pruned to eliminate duplicates Z: 14 11.547 1.716 -0.025 0.912 1.000 0.923 CA 1.356 14 residues pruned to eliminate duplicates Z: 19 19.293 1.952 0.502 0.782 0.889 0.722 CB 1.361 19 residues pruned to eliminate duplicates Z: 13 14.093 1.957 0.785 0.525 0.833 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 7 11.697 1.676 0.950 0.560 1.000 0.833 CA 1.379 8 residues pruned to eliminate duplicates Z: 12 4.787 1.466 0.482 0.450 0.727 0.636 CB 0.961 12 residues pruned to eliminate duplicates Z: 19 14.053 1.966 0.159 0.628 0.944 0.833 CB 1.365 19 residues pruned to eliminate duplicates Z: 44 33.934 2.070 0.974 0.496 0.907 0.651 CB 1.402 44 residues pruned to eliminate duplicates Z: 15 28.985 2.091 1.306 0.653 0.929 0.786 CB 1.501 15 residues pruned to eliminate duplicates Z: 6 3.667 1.565 0.428 0.784 0.600 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 12 12.274 1.853 0.030 0.923 1.000 0.818 CB 1.362 12 residues pruned to eliminate duplicates Z: 50 39.865 2.205 0.954 0.517 0.939 0.694 CB 1.384 50 residues pruned to eliminate duplicates Z: 8 3.707 1.664 0.548 0.372 0.714 0.429 CB 0.873 Z: 31 33.143 1.865 1.135 0.798 0.967 0.433 CB 1.210 31 residues pruned to eliminate duplicates Z: 10 19.876 1.892 1.077 0.632 1.000 0.889 CA 1.489 10 residues pruned to eliminate duplicates Z: 12 18.717 2.067 0.185 0.929 1.000 1.000 CA 1.612 12 residues pruned to eliminate duplicates Z: 24 23.472 2.121 0.883 0.502 0.870 0.652 CB 1.407 24 residues pruned to eliminate duplicates Z: 13 18.306 1.939 0.293 0.904 1.000 0.833 CA 1.500 13 residues pruned to eliminate duplicates Z: 15 30.223 2.184 0.770 0.905 1.000 0.857 CB 1.487 15 residues pruned to eliminate duplicates Z: 15 14.072 1.885 0.181 0.798 0.929 0.643 CB 1.401 15 residues pruned to eliminate duplicates Z: 6 3.216 1.517 0.079 0.457 0.800 0.800 O 1.148 Z: 21 25.585 1.906 0.773 0.916 1.000 0.950 CB 1.196 21 residues pruned to eliminate duplicates Z: 21 26.311 1.869 0.961 0.913 1.000 0.700 CB 1.136 21 residues pruned to eliminate duplicates Z: 12 9.885 1.875 -0.122 0.869 1.000 0.909 CA 1.322 12 residues pruned to eliminate duplicates Z: 8 9.226 1.766 0.793 0.540 0.857 0.571 CB 1.235 8 residues pruned to eliminate duplicates Z: 29 30.527 1.947 0.892 0.658 0.964 0.714 CB 1.403 29 residues pruned to eliminate duplicates Z: 48 41.374 2.106 0.916 0.669 0.936 0.553 CB 1.367 48 residues pruned to eliminate duplicates Z: 59 44.815 2.167 1.205 0.532 0.879 0.621 CB 1.357 59 residues pruned to eliminate duplicates Z: 18 17.334 1.947 0.433 0.793 0.882 0.588 CB 1.320 18 residues pruned to eliminate duplicates Z: 54 54.711 2.322 1.194 0.552 0.943 0.642 CB 1.487 54 residues pruned to eliminate duplicates Z: 84 51.724 2.194 0.880 0.580 0.892 0.614 CB 1.430 84 residues pruned to eliminate duplicates Z: 20 18.746 1.981 0.821 0.544 0.895 0.684 CB 1.276 20 residues pruned to eliminate duplicates Z: 9 7.527 1.551 0.555 0.671 0.875 0.625 CB 1.078 9 residues pruned to eliminate duplicates Z: 11 3.705 1.601 0.240 0.277 0.700 0.400 N 1.086 11 residues pruned to eliminate duplicates Z: 21 25.074 1.885 0.686 0.912 1.000 0.950 CB 1.250 21 residues pruned to eliminate duplicates Z: 7 7.393 1.533 0.698 0.632 0.833 0.667 N 1.229 6 residues pruned to eliminate duplicates Z: 9 20.652 2.132 0.715 0.666 1.000 0.625 CB 1.714 9 residues pruned to eliminate duplicates Z: 19 17.189 1.881 0.307 0.900 1.000 0.944 CB 1.177 19 residues pruned to eliminate duplicates Z: 34 30.434 2.054 0.762 0.644 0.939 0.727 CB 1.362 34 residues pruned to eliminate duplicates Z: 13 17.899 1.858 0.299 0.941 1.000 0.750 CA 1.486 13 residues pruned to eliminate duplicates Z: 6 5.429 1.643 0.687 0.663 0.800 0.400 CB 0.941 6 residues pruned to eliminate duplicates Z: 18 23.038 2.005 0.897 0.802 1.000 0.765 CB 1.129 18 residues pruned to eliminate duplicates Z: 18 22.454 2.105 0.916 0.467 0.882 0.706 CB 1.583 18 residues pruned to eliminate duplicates Z: 54 43.177 2.186 1.139 0.557 0.868 0.660 CB 1.382 54 residues pruned to eliminate duplicates Z: 23 28.211 1.969 0.903 0.835 1.000 0.864 CB 1.202 23 residues pruned to eliminate duplicates Z: 8 8.302 1.694 0.454 0.754 1.000 0.714 CB 1.016 8 residues pruned to eliminate duplicates Z: 45 28.153 2.042 0.723 0.530 0.864 0.545 CB 1.356 45 residues pruned to eliminate duplicates Z: 57 44.501 2.244 0.988 0.520 0.857 0.554 CB 1.524 57 residues pruned to eliminate duplicates Z: 41 37.145 2.160 0.874 0.696 0.925 0.800 CB 1.311 41 residues pruned to eliminate duplicates Z: 18 15.963 1.862 0.941 0.455 0.882 0.471 CB 1.271 18 residues pruned to eliminate duplicates Z: 29 18.593 1.974 0.378 0.575 0.821 0.607 CB 1.463 29 residues pruned to eliminate duplicates Z: 12 13.906 1.881 0.167 0.876 1.000 0.909 CA 1.388 12 residues pruned to eliminate duplicates Z: 7 4.543 1.571 0.387 0.379 0.833 0.500 CB 1.162 7 residues pruned to eliminate duplicates Z: 37 34.179 2.178 1.044 0.464 0.889 0.639 CB 1.493 37 residues pruned to eliminate duplicates Z: 6 5.746 1.649 0.170 0.611 1.000 0.600 N 1.198 Z: 10 6.875 1.816 0.666 0.593 1.000 0.556 CB 0.693 Z: 12 33.582 2.412 0.816 0.935 1.000 1.000 CB 1.611 12 residues pruned to eliminate duplicates Z: 15 11.951 1.872 0.687 0.400 0.857 0.500 CB 1.310 15 residues pruned to eliminate duplicates Z: 18 15.145 1.906 0.479 0.821 0.765 0.529 CB 1.290 18 residues pruned to eliminate duplicates Z: 6 4.392 1.769 -0.312 0.511 1.000 0.200 C 1.595 Z: 19 15.939 2.042 0.796 0.343 1.000 0.556 CB 1.215 19 residues pruned to eliminate duplicates Z: 7 5.682 1.620 0.472 0.493 0.833 0.833 CB 1.175 7 residues pruned to eliminate duplicates Z: 32 42.848 2.297 1.142 0.674 0.903 0.774 CB 1.474 39 residues pruned to eliminate duplicates Z: 8 18.259 2.077 0.998 0.581 1.000 0.857 CB 1.538 8 residues pruned to eliminate duplicates Z: 7 4.741 1.610 0.329 0.558 0.833 0.667 CB 1.026 7 residues pruned to eliminate duplicates Z: 12 24.012 2.135 1.111 0.516 1.000 0.727 CB 1.580 12 residues pruned to eliminate duplicates Z: 44 38.794 2.136 0.847 0.596 0.930 0.628 CB 1.470 44 residues pruned to eliminate duplicates Z: 6 3.793 1.816 0.082 0.730 1.000 0.800 CB 0.702 4 residues pruned to eliminate duplicates Z: 21 24.969 2.149 0.964 0.521 0.900 0.600 CB 1.440 21 residues pruned to eliminate duplicates Z: 10 9.245 1.613 0.741 0.509 0.889 0.667 CB 1.224 10 residues pruned to eliminate duplicates Z: 6 8.755 1.609 1.006 0.857 1.000 1.000 CB 0.894 Z: 6 5.913 1.738 0.468 0.491 1.000 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 7 19.722 2.042 0.887 0.726 1.000 0.667 CB 1.704 7 residues pruned to eliminate duplicates Z: 99 52.585 2.102 0.953 0.562 0.908 0.663 CB 1.342 99 residues pruned to eliminate duplicates Z: 56 37.194 2.105 0.978 0.483 0.873 0.600 CB 1.404 56 residues pruned to eliminate duplicates Z: 11 15.387 1.983 1.120 0.547 0.900 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 7 8.804 1.769 0.559 0.700 1.000 1.000 CB 1.086 7 residues pruned to eliminate duplicates Z: 13 25.172 2.010 0.622 0.937 1.000 0.833 CB 1.552 13 residues pruned to eliminate duplicates Z: 7 12.237 1.880 0.803 0.856 1.000 0.833 CB 1.087 7 residues pruned to eliminate duplicates Z: 6 2.408 2.079 0.000 0.412 0.400 0.400 CB 1.419 Z: 9 26.138 2.233 0.931 0.884 1.000 0.625 CB 1.548 9 residues pruned to eliminate duplicates Z: 7 2.925 1.545 0.249 0.247 0.833 0.333 CB 0.994 Z: 7 5.242 1.537 0.428 0.591 0.833 0.667 CB 1.072 7 residues pruned to eliminate duplicates Z: 69 44.632 2.145 0.944 0.565 0.912 0.603 CB 1.336 69 residues pruned to eliminate duplicates Z: 13 19.974 2.132 0.779 0.590 0.917 0.583 CB 1.520 13 residues pruned to eliminate duplicates Z: 50 34.618 2.128 0.736 0.578 0.878 0.612 CB 1.415 50 residues pruned to eliminate duplicates Z: 27 22.598 2.032 0.797 0.527 0.885 0.654 CB 1.336 27 residues pruned to eliminate duplicates Z: 20 21.130 1.861 0.570 0.910 1.000 0.895 CB 1.177 20 residues pruned to eliminate duplicates Z: 41 25.537 2.077 0.701 0.547 0.800 0.525 CB 1.364 41 residues pruned to eliminate duplicates Z: 35 38.350 2.131 1.146 0.582 0.912 0.618 CB 1.458 35 residues pruned to eliminate duplicates Z: 12 3.868 1.441 0.377 0.220 0.727 0.182 N 1.122 Z: 53 31.672 1.987 0.791 0.500 0.942 0.615 CB 1.310 53 residues pruned to eliminate duplicates Z: 9 16.912 2.231 1.155 0.382 0.875 0.500 CB 1.611 9 residues pruned to eliminate duplicates Z: 19 22.845 2.192 0.584 0.548 0.944 0.833 CB 1.567 19 residues pruned to eliminate duplicates Z: 15 16.676 1.835 0.649 0.810 1.000 0.714 CB 1.125 15 residues pruned to eliminate duplicates Z: 82 58.204 2.246 0.977 0.566 0.914 0.630 CB 1.496 82 residues pruned to eliminate duplicates Z: 55 37.471 2.071 0.892 0.640 0.907 0.630 CB 1.257 55 residues pruned to eliminate duplicates Z: 50 40.202 2.020 0.927 0.596 0.959 0.694 CB 1.404 50 residues pruned to eliminate duplicates Z: 15 15.700 1.977 0.548 0.435 1.000 0.571 CB 1.466 15 residues pruned to eliminate duplicates Z: 31 32.620 1.948 0.891 0.791 0.933 0.767 CB 1.341 31 residues pruned to eliminate duplicates 261 residues left after pruning, divided into chains as follows: A: 131 B: 7 C: 123 CC for partial structure against native data = 41.38 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.615, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.743, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.759, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.775, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.780, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.786, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.790, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1611 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 46 51.026 2.326 1.075 0.613 0.933 0.600 CB 1.518 B: 48 47.176 2.316 1.036 0.548 0.936 0.553 CB 1.488 C: 57 45.180 2.224 0.956 0.531 0.893 0.589 CB 1.509 47 residues pruned to eliminate duplicates D: 42 39.173 2.264 0.855 0.677 0.927 0.780 CB 1.336 36 residues pruned to eliminate duplicates E: 83 59.616 2.284 0.905 0.591 0.902 0.683 CB 1.538 58 residues pruned to eliminate duplicates F: 17 33.464 2.157 1.178 0.871 1.000 0.875 CB 1.299 22 residues pruned to eliminate duplicates G: 18 20.320 2.151 1.166 0.374 0.824 0.588 CB 1.469 H: 31 40.014 2.096 0.974 0.800 0.967 0.667 CB 1.405 I: 38 34.281 2.183 0.948 0.626 0.865 0.568 CB 1.361 33 residues pruned to eliminate duplicates J: 10 34.048 2.219 1.268 0.886 1.000 0.667 CA 1.627 10 residues pruned to eliminate duplicates K: 11 15.075 2.291 0.524 0.475 0.900 0.800 CB 1.557 11 residues pruned to eliminate duplicates L: 11 24.285 2.135 0.847 0.886 0.900 0.600 CB 1.561 11 residues pruned to eliminate duplicates M: 17 31.701 2.226 1.048 0.872 0.938 0.750 CB 1.352 17 residues pruned to eliminate duplicates N: 42 38.171 2.329 0.927 0.507 0.878 0.683 CB 1.502 36 residues pruned to eliminate duplicates O: 20 33.983 2.116 1.139 0.881 0.947 0.895 CB 1.316 21 residues pruned to eliminate duplicates P: 21 28.456 1.987 0.894 0.889 0.900 0.700 CB 1.352 21 residues pruned to eliminate duplicates Q: 78 53.666 2.374 0.620 0.562 0.909 0.610 CB 1.646 29 residues pruned to eliminate duplicates R: 7 6.974 1.661 0.708 0.734 0.833 0.500 N 0.976 7 residues pruned to eliminate duplicates S: 15 26.742 2.175 1.173 0.507 1.000 0.714 CB 1.501 15 residues pruned to eliminate duplicates T: 81 50.001 2.255 0.768 0.543 0.887 0.625 CB 1.515 81 residues pruned to eliminate duplicates U: 13 35.187 2.431 0.855 0.930 1.000 1.000 CB 1.575 13 residues pruned to eliminate duplicates V: 9 23.597 2.413 0.659 0.891 1.000 0.750 CB 1.498 9 residues pruned to eliminate duplicates W: 64 51.559 2.294 0.915 0.567 0.921 0.587 CB 1.505 61 residues pruned to eliminate duplicates X: 83 54.077 2.274 0.854 0.532 0.902 0.573 CB 1.521 83 residues pruned to eliminate duplicates Y: 21 20.888 2.176 0.312 0.687 0.850 0.750 CB 1.621 21 residues pruned to eliminate duplicates Z: 21 29.237 2.000 0.713 0.913 1.000 0.950 CB 1.351 21 residues pruned to eliminate duplicates Z: 11 29.171 2.139 1.082 0.908 1.000 0.700 CA 1.471 11 residues pruned to eliminate duplicates Z: 29 36.226 2.158 1.097 0.727 0.964 0.607 CB 1.279 29 residues pruned to eliminate duplicates Z: 16 35.391 2.213 1.008 0.901 1.000 0.800 CB 1.468 16 residues pruned to eliminate duplicates Z: 9 25.826 2.318 0.856 0.884 0.875 0.750 CA 1.753 9 residues pruned to eliminate duplicates Z: 60 50.055 2.297 0.893 0.664 0.915 0.695 CB 1.407 60 residues pruned to eliminate duplicates Z: 11 26.103 2.177 1.110 0.881 1.000 0.800 CB 1.301 11 residues pruned to eliminate duplicates Z: 10 25.419 2.189 0.831 0.916 1.000 0.889 CB 1.492 10 residues pruned to eliminate duplicates Z: 10 23.070 2.222 0.679 0.909 0.889 0.667 CA 1.645 10 residues pruned to eliminate duplicates Z: 81 48.655 2.216 0.786 0.544 0.887 0.575 CB 1.483 81 residues pruned to eliminate duplicates Z: 13 14.819 2.092 0.696 0.497 0.917 0.833 CB 1.319 13 residues pruned to eliminate duplicates Z: 21 31.336 2.022 0.849 0.919 1.000 0.800 CB 1.321 21 residues pruned to eliminate duplicates Z: 79 59.144 2.356 0.857 0.576 0.910 0.641 CB 1.563 79 residues pruned to eliminate duplicates Z: 12 21.597 2.101 0.546 0.902 0.909 0.545 CA 1.573 12 residues pruned to eliminate duplicates Z: 24 20.895 2.095 0.770 0.449 0.870 0.478 CB 1.425 23 residues pruned to eliminate duplicates Z: 94 72.102 2.366 1.041 0.603 0.925 0.656 CB 1.517 109 residues pruned to eliminate duplicates Z: 10 22.832 2.334 0.545 0.912 1.000 0.889 CB 1.495 10 residues pruned to eliminate duplicates Z: 74 53.578 2.392 0.703 0.555 0.890 0.644 CB 1.639 66 residues pruned to eliminate duplicates Z: 12 21.761 2.096 0.358 0.915 1.000 0.636 CA 1.629 13 residues pruned to eliminate duplicates Z: 21 31.266 1.992 0.871 0.898 1.000 0.650 CB 1.341 21 residues pruned to eliminate duplicates Z: 15 29.771 2.224 0.966 0.921 0.929 0.714 CB 1.379 15 residues pruned to eliminate duplicates Z: 14 16.175 2.005 0.501 0.619 0.923 0.692 CB 1.443 14 residues pruned to eliminate duplicates Z: 13 46.455 2.474 1.321 0.951 1.000 1.000 CB 1.610 20 residues pruned to eliminate duplicates Z: 64 51.864 2.396 0.807 0.526 0.921 0.571 CB 1.599 64 residues pruned to eliminate duplicates Z: 10 22.924 2.223 0.439 0.925 1.000 0.889 CB 1.676 11 residues pruned to eliminate duplicates Z: 19 20.932 2.151 0.353 0.667 0.889 0.833 CB 1.634 19 residues pruned to eliminate duplicates Z: 16 31.511 2.282 0.969 0.848 0.933 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 29 48.335 2.400 1.202 0.554 0.964 0.643 CB 1.700 29 residues pruned to eliminate duplicates Z: 13 13.295 2.188 0.856 0.404 0.833 0.500 CB 1.255 13 residues pruned to eliminate duplicates Z: 102 65.711 2.270 1.006 0.537 0.931 0.693 CB 1.488 97 residues pruned to eliminate duplicates Z: 98 66.876 2.378 0.809 0.603 0.907 0.649 CB 1.577 98 residues pruned to eliminate duplicates Z: 18 17.895 2.079 0.782 0.404 0.882 0.647 CB 1.468 18 residues pruned to eliminate duplicates Z: 54 34.328 2.044 0.767 0.616 0.868 0.585 CB 1.347 57 residues pruned to eliminate duplicates Z: 44 41.817 2.309 1.072 0.539 0.884 0.651 CB 1.451 44 residues pruned to eliminate duplicates Z: 51 34.634 2.061 0.893 0.564 0.880 0.540 CB 1.341 32 residues pruned to eliminate duplicates Z: 32 42.093 2.390 0.985 0.581 0.935 0.677 CB 1.576 32 residues pruned to eliminate duplicates Z: 65 50.608 2.257 0.912 0.591 0.922 0.641 CB 1.457 65 residues pruned to eliminate duplicates Z: 77 59.561 2.356 0.886 0.556 0.908 0.632 CB 1.603 77 residues pruned to eliminate duplicates Z: 10 28.044 2.171 0.995 0.891 0.889 0.556 CA 1.745 10 residues pruned to eliminate duplicates Z: 53 48.099 2.304 0.891 0.616 0.904 0.712 CB 1.517 53 residues pruned to eliminate duplicates Z: 31 19.860 1.913 0.906 0.402 0.833 0.567 CB 1.324 31 residues pruned to eliminate duplicates Z: 67 50.866 2.261 0.884 0.611 0.894 0.636 CB 1.480 67 residues pruned to eliminate duplicates Z: 85 58.439 2.223 0.964 0.578 0.940 0.655 CB 1.441 84 residues pruned to eliminate duplicates Z: 74 43.096 2.325 0.596 0.550 0.822 0.644 CB 1.575 74 residues pruned to eliminate duplicates Z: 21 28.811 2.016 0.680 0.915 1.000 0.750 CB 1.345 21 residues pruned to eliminate duplicates Z: 74 50.540 2.242 0.738 0.587 0.918 0.630 CB 1.521 74 residues pruned to eliminate duplicates Z: 44 37.385 2.077 0.937 0.587 0.930 0.605 CB 1.401 44 residues pruned to eliminate duplicates Z: 31 27.263 2.213 0.459 0.580 0.933 0.667 CB 1.530 31 residues pruned to eliminate duplicates Z: 33 37.338 2.032 0.994 0.773 0.969 0.594 CB 1.321 33 residues pruned to eliminate duplicates Z: 17 18.211 2.058 1.085 0.408 0.812 0.438 CB 1.438 17 residues pruned to eliminate duplicates Z: 39 38.429 2.326 0.901 0.528 0.868 0.605 CB 1.579 39 residues pruned to eliminate duplicates Z: 12 22.253 2.092 0.404 0.874 1.000 0.909 CA 1.663 12 residues pruned to eliminate duplicates Z: 11 22.837 2.147 1.123 0.468 1.000 0.700 CB 1.636 11 residues pruned to eliminate duplicates Z: 20 30.849 2.001 0.957 0.905 1.000 0.737 CB 1.287 20 residues pruned to eliminate duplicates Z: 14 13.488 1.874 0.565 0.473 0.923 0.692 CB 1.420 14 residues pruned to eliminate duplicates Z: 12 17.547 1.884 0.592 0.933 0.909 0.727 CB 1.354 12 residues pruned to eliminate duplicates Z: 15 13.561 1.696 0.190 0.927 1.000 0.714 CB 1.259 15 residues pruned to eliminate duplicates Z: 74 50.443 2.259 0.761 0.573 0.904 0.575 CB 1.530 74 residues pruned to eliminate duplicates Z: 7 5.960 1.717 0.466 0.516 0.667 0.500 C 1.428 Z: 51 31.534 2.151 0.751 0.484 0.880 0.520 CB 1.368 51 residues pruned to eliminate duplicates Z: 14 36.367 2.357 0.910 0.937 1.000 0.846 CB 1.560 13 residues pruned to eliminate duplicates Z: 12 21.912 2.116 0.616 0.911 0.909 0.818 CB 1.506 12 residues pruned to eliminate duplicates Z: 43 31.847 2.033 0.741 0.571 0.881 0.571 CB 1.471 43 residues pruned to eliminate duplicates Z: 21 27.970 2.013 0.600 0.918 1.000 0.850 CB 1.369 21 residues pruned to eliminate duplicates Z: 21 35.802 2.429 0.899 0.606 0.950 0.650 CB 1.651 21 residues pruned to eliminate duplicates Z: 79 63.428 2.393 0.909 0.610 0.923 0.641 CB 1.534 79 residues pruned to eliminate duplicates Z: 7 10.700 1.939 0.884 0.680 0.833 0.833 CB 1.216 Z: 44 33.869 2.212 1.016 0.455 0.837 0.535 CB 1.449 44 residues pruned to eliminate duplicates Z: 8 9.432 1.673 0.648 0.744 0.857 0.857 CB 1.213 7 residues pruned to eliminate duplicates Z: 18 26.882 1.999 0.687 0.901 1.000 0.824 CB 1.380 18 residues pruned to eliminate duplicates Z: 7 14.714 1.903 0.496 0.834 1.000 0.833 CB 1.582 8 residues pruned to eliminate duplicates Z: 28 24.258 2.095 0.484 0.659 0.889 0.630 CB 1.458 28 residues pruned to eliminate duplicates Z: 21 32.923 2.007 0.983 0.902 1.000 0.650 CB 1.319 21 residues pruned to eliminate duplicates Z: 95 62.014 2.339 0.784 0.532 0.926 0.638 CB 1.605 95 residues pruned to eliminate duplicates Z: 8 8.714 1.788 0.551 0.832 0.714 0.429 CB 1.249 8 residues pruned to eliminate duplicates Z: 24 19.287 2.104 0.762 0.453 0.826 0.565 CB 1.377 24 residues pruned to eliminate duplicates Z: 29 36.600 2.093 0.916 0.797 0.964 0.643 CB 1.379 29 residues pruned to eliminate duplicates Z: 12 18.358 2.109 0.269 0.870 1.000 0.909 CB 1.509 12 residues pruned to eliminate duplicates Z: 14 9.292 1.989 0.493 0.344 0.769 0.615 CB 1.337 14 residues pruned to eliminate duplicates Z: 52 39.550 2.161 0.919 0.615 0.902 0.627 CB 1.328 52 residues pruned to eliminate duplicates Z: 34 26.053 2.040 0.882 0.686 0.879 0.697 CB 1.134 27 residues pruned to eliminate duplicates Z: 114 56.072 2.164 0.802 0.568 0.885 0.575 CB 1.431 114 residues pruned to eliminate duplicates Z: 9 25.477 2.337 1.040 0.644 1.000 0.750 CA 1.652 9 residues pruned to eliminate duplicates Z: 20 24.875 1.965 0.801 0.887 0.947 0.474 CB 1.228 20 residues pruned to eliminate duplicates Z: 11 28.463 2.065 1.041 0.913 1.000 0.700 CA 1.511 11 residues pruned to eliminate duplicates Z: 61 42.690 2.276 0.836 0.501 0.867 0.600 CB 1.520 61 residues pruned to eliminate duplicates Z: 25 36.410 2.260 1.000 0.725 0.917 0.667 CB 1.464 25 residues pruned to eliminate duplicates Z: 14 15.025 1.726 0.276 0.899 1.000 0.923 CA 1.353 14 residues pruned to eliminate duplicates Z: 41 47.406 2.340 1.113 0.560 0.900 0.600 CB 1.590 41 residues pruned to eliminate duplicates Z: 7 14.623 1.997 1.147 0.782 1.000 0.833 CB 1.086 7 residues pruned to eliminate duplicates Z: 38 31.034 2.165 0.900 0.643 0.838 0.703 CB 1.294 38 residues pruned to eliminate duplicates Z: 14 16.276 1.771 0.403 0.864 1.000 0.692 CB 1.332 14 residues pruned to eliminate duplicates Z: 7 11.602 1.995 0.821 0.764 0.833 0.333 CA 1.238 7 residues pruned to eliminate duplicates Z: 7 8.915 2.030 0.379 0.822 0.833 0.667 CB 1.180 7 residues pruned to eliminate duplicates Z: 6 9.404 2.247 0.656 0.605 0.800 0.800 CB 1.278 6 residues pruned to eliminate duplicates Z: 6 5.943 1.776 0.834 0.495 0.800 0.600 CB 1.025 Z: 37 33.833 2.286 0.659 0.548 0.889 0.583 CB 1.597 37 residues pruned to eliminate duplicates Z: 42 32.696 2.026 0.812 0.661 0.878 0.561 CB 1.365 42 residues pruned to eliminate duplicates Z: 20 25.585 1.956 0.747 0.923 0.947 0.895 CB 1.275 20 residues pruned to eliminate duplicates Z: 6 4.177 1.807 -0.188 0.846 0.800 0.600 CB 1.183 6 residues pruned to eliminate duplicates Z: 6 4.016 1.547 0.793 0.559 0.800 0.400 CB 0.764 Z: 25 13.349 1.827 0.560 0.645 0.792 0.458 CB 1.055 25 residues pruned to eliminate duplicates Z: 8 8.190 1.769 0.387 0.576 0.857 0.857 CB 1.367 8 residues pruned to eliminate duplicates Z: 83 50.642 2.244 0.748 0.535 0.890 0.598 CB 1.548 83 residues pruned to eliminate duplicates Z: 36 29.807 2.246 0.913 0.427 0.829 0.514 CB 1.527 23 residues pruned to eliminate duplicates 6 1.589 1.807 0.034 0.749 1.000 0.600 CB 0.305 ? Z: 44 53.455 2.433 1.058 0.549 0.953 0.651 CB 1.628 44 residues pruned to eliminate duplicates Z: 13 16.774 2.016 0.630 0.523 1.000 0.500 CB 1.440 13 residues pruned to eliminate duplicates Z: 16 20.581 2.024 0.966 0.509 0.933 0.733 CB 1.418 16 residues pruned to eliminate duplicates Z: 10 16.178 2.096 0.624 0.543 1.000 0.778 CB 1.520 10 residues pruned to eliminate duplicates Z: 6 6.968 1.984 0.718 0.855 0.600 0.400 CB 1.125 6 residues pruned to eliminate duplicates Z: 81 53.182 2.221 0.801 0.584 0.913 0.625 CB 1.502 81 residues pruned to eliminate duplicates Z: 6 6.229 1.696 0.354 0.820 1.000 0.800 CA 0.919 6 residues pruned to eliminate duplicates Z: 11 13.943 1.903 0.169 0.922 1.000 1.000 CB 1.393 11 residues pruned to eliminate duplicates Z: 7 5.301 1.420 0.353 0.572 1.000 0.667 CB 1.050 Z: 21 28.015 2.012 0.604 0.904 1.000 0.950 CB 1.383 21 residues pruned to eliminate duplicates Z: 23 27.209 2.281 0.789 0.477 0.909 0.455 CB 1.601 23 residues pruned to eliminate duplicates Z: 21 26.756 1.996 0.661 0.912 1.000 0.850 CB 1.279 21 residues pruned to eliminate duplicates Z: 7 3.677 1.473 1.071 0.233 0.667 0.167 N 1.007 Z: 18 11.185 1.898 0.452 0.548 0.824 0.588 CB 1.140 18 residues pruned to eliminate duplicates Z: 12 13.175 1.894 0.145 0.846 1.000 0.727 CA 1.360 12 residues pruned to eliminate duplicates Z: 11 21.365 2.060 1.263 0.616 0.900 0.700 CB 1.443 11 residues pruned to eliminate duplicates Z: 50 32.167 2.033 0.802 0.567 0.898 0.612 CB 1.309 50 residues pruned to eliminate duplicates Z: 11 5.657 1.921 0.378 0.342 0.600 0.500 CB 1.339 Z: 12 4.721 1.530 0.536 0.320 0.818 0.364 CB 0.902 12 residues pruned to eliminate duplicates Z: 25 17.543 1.981 0.881 0.427 0.875 0.542 CB 1.185 25 residues pruned to eliminate duplicates Z: 9 6.163 1.716 0.448 0.458 0.750 0.625 N 1.221 5 residues pruned to eliminate duplicates Z: 6 3.010 1.783 -0.092 0.414 0.800 0.400 CB 1.137 Z: 18 15.947 1.968 0.612 0.796 0.765 0.471 CB 1.230 18 residues pruned to eliminate duplicates Z: 12 21.847 2.080 0.509 0.926 0.909 0.727 CB 1.619 12 residues pruned to eliminate duplicates Z: 14 40.353 2.252 1.130 0.911 1.000 0.923 CA 1.654 14 residues pruned to eliminate duplicates Z: 102 60.035 2.191 0.839 0.611 0.901 0.703 CB 1.481 102 residues pruned to eliminate duplicates Z: 10 5.019 1.526 0.683 0.331 0.889 0.444 CB 0.882 9 residues pruned to eliminate duplicates Z: 14 15.216 2.217 0.645 0.438 0.846 0.615 CB 1.458 14 residues pruned to eliminate duplicates Z: 74 49.680 2.226 0.870 0.577 0.863 0.562 CB 1.503 74 residues pruned to eliminate duplicates Z: 11 8.516 1.853 0.527 0.484 0.800 0.500 CB 1.210 11 residues pruned to eliminate duplicates Z: 22 20.761 2.072 0.713 0.589 0.810 0.619 CB 1.448 22 residues pruned to eliminate duplicates Z: 6 3.853 1.334 0.225 0.733 0.800 0.200 CB 1.068 6 residues pruned to eliminate duplicates Z: 11 26.354 2.028 1.122 0.840 1.000 0.600 CA 1.445 11 residues pruned to eliminate duplicates Z: 8 5.378 1.408 0.961 0.527 0.714 0.571 N 1.004 8 residues pruned to eliminate duplicates Z: 6 4.080 1.737 0.036 0.400 0.800 0.400 O 1.407 Z: 20 27.422 1.982 0.771 0.898 1.000 0.737 CB 1.281 20 residues pruned to eliminate duplicates Z: 13 8.818 1.899 0.639 0.462 0.833 0.417 CB 1.020 13 residues pruned to eliminate duplicates Z: 8 10.494 1.868 0.559 0.611 0.857 0.714 CB 1.430 8 residues pruned to eliminate duplicates Z: 6 2.813 1.304 0.097 0.442 1.000 0.400 CA 0.934 Z: 84 49.330 2.205 0.767 0.532 0.916 0.590 CB 1.472 84 residues pruned to eliminate duplicates Z: 8 4.141 1.570 0.055 0.492 0.857 0.714 C 1.112 Z: 21 28.645 1.998 0.636 0.903 1.000 0.900 CB 1.397 21 residues pruned to eliminate duplicates Z: 7 6.112 1.835 -0.127 0.545 1.000 0.500 CB 1.490 Z: 18 18.196 1.899 0.967 0.540 0.882 0.706 CB 1.287 18 residues pruned to eliminate duplicates Z: 13 23.458 2.016 0.646 0.918 1.000 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 6 3.649 1.883 -0.299 0.677 0.800 0.800 CB 1.313 Z: 40 46.649 2.383 1.193 0.573 0.897 0.590 CB 1.483 40 residues pruned to eliminate duplicates Z: 16 13.199 2.123 0.281 0.502 0.933 0.667 CB 1.339 16 residues pruned to eliminate duplicates Z: 42 39.036 2.382 0.573 0.559 0.951 0.707 CB 1.616 37 residues pruned to eliminate duplicates Z: 13 15.833 1.859 0.260 0.903 1.000 0.833 CA 1.391 13 residues pruned to eliminate duplicates Z: 70 42.758 2.176 0.671 0.550 0.899 0.594 CB 1.501 70 residues pruned to eliminate duplicates Z: 44 40.089 2.281 0.911 0.535 0.884 0.628 CB 1.533 44 residues pruned to eliminate duplicates Z: 27 26.690 2.119 0.909 0.513 0.923 0.654 CB 1.384 27 residues pruned to eliminate duplicates Z: 6 2.703 1.869 0.129 0.232 0.600 0.600 N 1.305 Z: 83 51.752 2.238 0.736 0.568 0.890 0.634 CB 1.547 83 residues pruned to eliminate duplicates Z: 9 10.560 1.547 0.703 0.776 1.000 1.000 CB 1.110 9 residues pruned to eliminate duplicates Z: 81 66.406 2.380 0.984 0.619 0.913 0.688 CB 1.539 86 residues pruned to eliminate duplicates Z: 8 8.200 1.710 0.357 0.480 1.000 0.571 C 1.363 8 residues pruned to eliminate duplicates Z: 8 9.014 1.696 0.481 0.694 0.857 0.857 CB 1.326 8 residues pruned to eliminate duplicates Z: 39 32.876 2.171 0.943 0.512 0.895 0.605 CB 1.396 39 residues pruned to eliminate duplicates Z: 44 48.698 2.372 1.008 0.632 0.884 0.674 CB 1.559 46 residues pruned to eliminate duplicates Z: 32 33.552 2.345 0.856 0.486 0.935 0.677 CB 1.501 32 residues pruned to eliminate duplicates Z: 18 17.792 1.784 0.600 0.755 1.000 0.588 CB 1.205 17 residues pruned to eliminate duplicates Z: 10 27.965 2.180 1.184 0.670 1.000 0.778 CA 1.673 10 residues pruned to eliminate duplicates Z: 22 18.659 1.867 0.818 0.819 0.905 0.619 CB 1.005 15 residues pruned to eliminate duplicates Z: 17 10.676 1.892 0.515 0.446 0.938 0.625 CB 1.049 17 residues pruned to eliminate duplicates Z: 12 16.091 2.058 0.546 0.581 1.000 0.545 CB 1.411 12 residues pruned to eliminate duplicates Z: 7 3.628 1.539 0.194 0.393 0.833 0.500 CB 1.083 Z: 6 6.586 2.033 0.881 0.726 1.000 0.800 CB 0.628 6 residues pruned to eliminate duplicates Z: 31 36.011 2.328 0.995 0.524 0.867 0.600 CB 1.595 31 residues pruned to eliminate duplicates Z: 7 8.963 1.536 0.915 0.664 1.000 0.667 CA 1.068 7 residues pruned to eliminate duplicates Z: 19 32.168 2.044 0.813 0.936 1.000 1.000 CB 1.425 19 residues pruned to eliminate duplicates Z: 6 4.139 1.660 0.078 0.672 0.800 0.800 O 1.103 5 residues pruned to eliminate duplicates Z: 77 49.332 2.263 0.749 0.532 0.895 0.605 CB 1.548 77 residues pruned to eliminate duplicates Z: 6 13.980 1.995 0.618 0.862 1.000 0.600 CA 1.422 6 residues pruned to eliminate duplicates Z: 7 5.117 1.475 0.360 0.609 1.000 1.000 CB 0.939 Z: 7 17.664 1.897 1.108 0.799 1.000 0.500 CA 1.388 7 residues pruned to eliminate duplicates Z: 19 30.477 2.060 0.805 0.937 0.944 0.833 CB 1.423 19 residues pruned to eliminate duplicates Z: 9 9.172 1.686 0.680 0.552 0.875 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 11 22.963 2.327 0.872 0.575 0.900 0.900 CB 1.724 11 residues pruned to eliminate duplicates Z: 18 18.017 1.991 0.707 0.486 0.941 0.588 CB 1.385 18 residues pruned to eliminate duplicates Z: 14 6.861 1.760 0.566 0.263 0.846 0.538 CB 1.069 14 residues pruned to eliminate duplicates Z: 11 13.182 2.002 0.656 0.582 0.800 0.600 CA 1.453 11 residues pruned to eliminate duplicates Z: 6 3.320 1.791 -0.343 0.565 0.800 0.400 O 1.480 Z: 24 18.500 1.854 1.033 0.448 0.913 0.478 CB 1.183 24 residues pruned to eliminate duplicates Z: 16 11.102 1.940 0.854 0.229 0.733 0.400 CB 1.490 16 residues pruned to eliminate duplicates Z: 8 19.691 1.969 1.388 0.769 0.857 0.286 CB 1.455 8 residues pruned to eliminate duplicates Z: 7 4.911 1.346 0.506 0.601 0.833 0.833 C 1.077 7 residues pruned to eliminate duplicates Z: 101 55.454 2.166 0.792 0.632 0.890 0.640 CB 1.418 101 residues pruned to eliminate duplicates Z: 20 19.872 1.958 0.202 0.903 1.000 0.895 CA 1.381 20 residues pruned to eliminate duplicates Z: 10 26.692 2.129 0.740 0.914 1.000 1.000 CA 1.698 10 residues pruned to eliminate duplicates 8 1.765 1.224 0.377 0.292 0.714 0.429 CB 0.700 ? Z: 13 21.510 1.931 0.482 0.887 1.000 0.750 CA 1.565 13 residues pruned to eliminate duplicates Z: 31 28.651 1.945 0.832 0.699 0.933 0.667 CB 1.312 31 residues pruned to eliminate duplicates Z: 52 51.194 2.381 1.033 0.529 0.902 0.725 CB 1.596 52 residues pruned to eliminate duplicates Z: 7 5.162 1.612 0.560 0.582 0.833 0.667 CB 0.929 Z: 32 19.852 1.931 0.404 0.593 0.903 0.581 CB 1.332 32 residues pruned to eliminate duplicates Z: 15 20.002 2.081 0.814 0.474 0.929 0.643 CB 1.567 15 residues pruned to eliminate duplicates Z: 7 3.954 1.808 0.322 0.559 0.667 0.500 CB 0.956 6 residues pruned to eliminate duplicates Z: 48 39.469 2.176 0.806 0.610 0.894 0.638 CB 1.477 48 residues pruned to eliminate duplicates Z: 49 29.711 2.123 0.614 0.473 0.875 0.562 CB 1.469 42 residues pruned to eliminate duplicates Z: 11 7.920 1.908 0.337 0.513 0.800 0.700 CB 1.211 11 residues pruned to eliminate duplicates Z: 24 15.877 1.970 0.878 0.317 0.870 0.565 CB 1.260 24 residues pruned to eliminate duplicates Z: 7 5.758 1.366 0.688 0.494 0.833 0.667 C 1.232 7 residues pruned to eliminate duplicates Z: 10 21.616 1.941 1.259 0.659 1.000 1.000 CB 1.417 10 residues pruned to eliminate duplicates Z: 6 3.313 1.656 -0.247 0.771 1.000 0.800 CB 0.934 Z: 38 32.633 2.285 0.520 0.594 0.892 0.595 CB 1.583 35 residues pruned to eliminate duplicates Z: 8 8.063 1.685 0.826 0.556 0.857 0.571 CB 1.094 6 residues pruned to eliminate duplicates Z: 89 54.895 2.377 0.648 0.536 0.898 0.614 CB 1.606 89 residues pruned to eliminate duplicates Z: 6 3.422 1.313 0.488 0.602 1.000 0.600 CB 0.711 Using tripeptides from previous cycle as seeds Z: 33 36.642 2.048 0.848 0.755 0.938 0.656 CB 1.455 33 residues pruned to eliminate duplicates Z: 21 29.562 2.011 0.725 0.895 1.000 0.750 CB 1.366 21 residues pruned to eliminate duplicates Z: 31 36.403 2.098 0.879 0.782 0.933 0.767 CB 1.409 31 residues pruned to eliminate duplicates Z: 31 38.473 2.112 0.814 0.783 0.967 0.733 CB 1.478 31 residues pruned to eliminate duplicates Z: 33 34.903 2.029 0.783 0.753 0.969 0.750 CB 1.405 32 residues pruned to eliminate duplicates Z: 21 27.339 1.998 0.668 0.883 1.000 0.750 CB 1.327 21 residues pruned to eliminate duplicates Z: 33 37.869 2.067 0.937 0.709 0.938 0.781 CB 1.476 36 residues pruned to eliminate duplicates Z: 21 33.492 2.011 0.983 0.901 1.000 0.800 CB 1.340 21 residues pruned to eliminate duplicates Z: 21 31.310 1.997 0.894 0.897 1.000 0.850 CB 1.326 21 residues pruned to eliminate duplicates Z: 26 21.462 1.809 0.718 0.759 0.920 0.640 CB 1.192 26 residues pruned to eliminate duplicates Z: 47 40.524 2.153 0.806 0.651 0.891 0.630 CB 1.498 47 residues pruned to eliminate duplicates Z: 24 25.152 1.912 0.837 0.826 0.957 0.565 CB 1.177 22 residues pruned to eliminate duplicates Z: 21 31.055 2.017 0.833 0.909 1.000 0.600 CB 1.333 21 residues pruned to eliminate duplicates Z: 32 35.250 2.086 0.948 0.774 0.903 0.516 CB 1.354 32 residues pruned to eliminate duplicates Z: 39 39.537 2.124 0.897 0.725 0.895 0.684 CB 1.452 40 residues pruned to eliminate duplicates Z: 20 29.308 2.008 0.799 0.904 1.000 0.684 CB 1.325 21 residues pruned to eliminate duplicates Z: 21 30.882 2.010 0.865 0.905 1.000 0.650 CB 1.311 21 residues pruned to eliminate duplicates Z: 112 62.190 2.186 0.848 0.619 0.901 0.595 CB 1.449 112 residues pruned to eliminate duplicates Z: 113 57.009 2.200 0.825 0.599 0.848 0.625 CB 1.439 113 residues pruned to eliminate duplicates Z: 42 40.154 2.082 1.041 0.692 0.927 0.537 CB 1.335 41 residues pruned to eliminate duplicates Z: 25 29.505 1.977 0.998 0.791 0.958 0.583 CB 1.232 25 residues pruned to eliminate duplicates Z: 31 39.874 2.096 1.014 0.804 0.933 0.767 CB 1.417 31 residues pruned to eliminate duplicates Z: 34 36.186 1.992 1.028 0.760 0.939 0.515 CB 1.317 34 residues pruned to eliminate duplicates Z: 32 39.357 2.081 1.001 0.781 0.968 0.452 CB 1.369 32 residues pruned to eliminate duplicates Z: 23 18.788 2.016 0.714 0.485 0.864 0.545 CA 1.363 23 residues pruned to eliminate duplicates Z: 32 39.963 2.057 1.021 0.780 0.968 0.645 CB 1.393 32 residues pruned to eliminate duplicates Z: 30 39.855 2.071 1.080 0.798 0.931 0.655 CB 1.421 30 residues pruned to eliminate duplicates Z: 40 38.700 2.137 0.877 0.655 0.923 0.590 CB 1.449 40 residues pruned to eliminate duplicates Z: 82 53.089 2.269 0.801 0.571 0.914 0.642 CB 1.476 82 residues pruned to eliminate duplicates Z: 83 47.969 2.243 0.755 0.536 0.878 0.598 CB 1.480 83 residues pruned to eliminate duplicates Z: 37 28.659 2.134 0.878 0.468 0.917 0.556 CB 1.344 37 residues pruned to eliminate duplicates Z: 85 49.843 2.256 0.747 0.524 0.893 0.560 CB 1.509 85 residues pruned to eliminate duplicates Z: 6 5.158 2.239 0.302 0.216 0.800 0.200 CB 1.382 6 residues pruned to eliminate duplicates Z: 82 48.743 2.260 0.648 0.553 0.914 0.630 CB 1.511 82 residues pruned to eliminate duplicates Z: 23 17.854 2.086 0.576 0.450 0.909 0.545 CB 1.340 23 residues pruned to eliminate duplicates Z: 24 15.452 1.999 0.512 0.402 0.957 0.565 CB 1.236 24 residues pruned to eliminate duplicates Z: 83 49.974 2.241 0.773 0.556 0.890 0.610 CB 1.477 83 residues pruned to eliminate duplicates Z: 74 47.817 2.253 0.685 0.558 0.918 0.658 CB 1.517 74 residues pruned to eliminate duplicates Z: 23 20.902 2.148 0.840 0.482 0.818 0.636 CB 1.403 23 residues pruned to eliminate duplicates Z: 79 48.879 2.233 0.707 0.560 0.885 0.590 CB 1.548 79 residues pruned to eliminate duplicates Z: 105 61.326 2.200 0.851 0.616 0.904 0.654 CB 1.463 105 residues pruned to eliminate duplicates Z: 10 8.273 1.916 0.390 0.479 0.778 0.556 CB 1.360 10 residues pruned to eliminate duplicates Z: 15 10.541 1.993 0.275 0.463 0.786 0.500 CB 1.465 15 residues pruned to eliminate duplicates Z: 13 10.242 2.031 0.497 0.487 0.750 0.500 CB 1.314 13 residues pruned to eliminate duplicates Z: 15 11.535 2.010 0.525 0.456 0.786 0.571 CB 1.338 15 residues pruned to eliminate duplicates Z: 67 49.470 2.264 0.834 0.582 0.894 0.591 CB 1.516 67 residues pruned to eliminate duplicates Z: 66 48.871 2.277 0.744 0.579 0.908 0.615 CB 1.558 66 residues pruned to eliminate duplicates Z: 84 53.301 2.260 0.808 0.567 0.892 0.602 CB 1.506 84 residues pruned to eliminate duplicates Z: 89 47.968 2.196 0.722 0.535 0.875 0.591 CB 1.493 89 residues pruned to eliminate duplicates Z: 65 45.183 2.247 0.659 0.569 0.922 0.562 CB 1.537 65 residues pruned to eliminate duplicates Z: 75 51.147 2.275 0.787 0.586 0.892 0.608 CB 1.510 75 residues pruned to eliminate duplicates Z: 40 42.773 2.338 1.004 0.547 0.923 0.615 CB 1.513 40 residues pruned to eliminate duplicates Z: 50 36.824 2.238 0.809 0.517 0.857 0.571 CB 1.490 50 residues pruned to eliminate duplicates Z: 74 48.032 2.270 0.717 0.596 0.877 0.630 CB 1.501 74 residues pruned to eliminate duplicates Z: 83 53.093 2.254 0.842 0.578 0.866 0.622 CB 1.513 83 residues pruned to eliminate duplicates Z: 84 53.419 2.266 0.787 0.563 0.892 0.602 CB 1.528 84 residues pruned to eliminate duplicates Z: 66 51.908 2.276 0.856 0.610 0.877 0.692 CB 1.565 66 residues pruned to eliminate duplicates Z: 68 50.930 2.255 0.806 0.585 0.925 0.552 CB 1.522 68 residues pruned to eliminate duplicates Z: 82 47.331 2.241 0.678 0.545 0.877 0.593 CB 1.526 82 residues pruned to eliminate duplicates Z: 81 53.270 2.274 0.781 0.587 0.875 0.613 CB 1.546 81 residues pruned to eliminate duplicates Z: 67 42.011 2.220 0.713 0.574 0.848 0.545 CB 1.492 67 residues pruned to eliminate duplicates Z: 66 49.116 2.258 0.768 0.581 0.908 0.615 CB 1.556 66 residues pruned to eliminate duplicates Z: 67 50.794 2.265 0.831 0.587 0.909 0.636 CB 1.525 67 residues pruned to eliminate duplicates Z: 83 50.310 2.254 0.749 0.541 0.866 0.537 CB 1.563 83 residues pruned to eliminate duplicates Z: 67 46.958 2.260 0.755 0.576 0.879 0.606 CB 1.542 67 residues pruned to eliminate duplicates Z: 65 52.043 2.266 0.879 0.589 0.906 0.578 CB 1.549 65 residues pruned to eliminate duplicates Z: 66 48.795 2.270 0.784 0.578 0.892 0.631 CB 1.554 66 residues pruned to eliminate duplicates Z: 74 49.784 2.253 0.812 0.565 0.904 0.575 CB 1.482 74 residues pruned to eliminate duplicates Z: 16 18.948 2.061 0.817 0.489 0.867 0.400 CB 1.525 16 residues pruned to eliminate duplicates Z: 64 50.515 2.272 0.809 0.594 0.937 0.603 CB 1.511 64 residues pruned to eliminate duplicates Z: 40 41.557 2.276 1.053 0.534 0.923 0.564 CB 1.491 40 residues pruned to eliminate duplicates Z: 66 53.252 2.270 0.899 0.585 0.938 0.677 CB 1.505 66 residues pruned to eliminate duplicates Z: 51 43.138 2.260 0.929 0.541 0.880 0.600 CB 1.527 51 residues pruned to eliminate duplicates Z: 66 47.949 2.263 0.806 0.573 0.892 0.631 CB 1.520 66 residues pruned to eliminate duplicates Z: 67 51.711 2.260 0.872 0.578 0.924 0.621 CB 1.509 67 residues pruned to eliminate duplicates Z: 74 46.439 2.247 0.764 0.573 0.863 0.603 CB 1.481 74 residues pruned to eliminate duplicates Z: 85 50.735 2.229 0.759 0.571 0.905 0.631 CB 1.457 85 residues pruned to eliminate duplicates Z: 65 52.103 2.283 0.868 0.599 0.906 0.594 CB 1.534 65 residues pruned to eliminate duplicates Z: 57 44.078 2.252 0.721 0.580 0.946 0.696 CB 1.487 57 residues pruned to eliminate duplicates Z: 37 28.273 2.131 0.550 0.581 0.889 0.667 CB 1.485 37 residues pruned to eliminate duplicates Z: 66 49.787 2.216 0.862 0.588 0.938 0.615 CB 1.466 66 residues pruned to eliminate duplicates Z: 67 50.230 2.271 0.894 0.582 0.894 0.621 CB 1.486 67 residues pruned to eliminate duplicates Z: 36 26.615 2.128 0.543 0.621 0.857 0.486 CB 1.426 36 residues pruned to eliminate duplicates Z: 27 18.771 2.089 0.353 0.551 0.846 0.654 CB 1.464 27 residues pruned to eliminate duplicates Z: 33 24.096 2.118 0.515 0.598 0.844 0.594 CB 1.433 33 residues pruned to eliminate duplicates Z: 77 45.560 2.206 0.757 0.577 0.868 0.605 CB 1.442 77 residues pruned to eliminate duplicates Z: 35 26.906 2.098 0.680 0.590 0.882 0.647 CB 1.361 35 residues pruned to eliminate duplicates Z: 34 21.863 2.082 0.431 0.565 0.848 0.576 CB 1.413 34 residues pruned to eliminate duplicates Z: 34 30.469 2.148 0.707 0.615 0.879 0.636 CB 1.476 34 residues pruned to eliminate duplicates Z: 66 49.210 2.245 0.820 0.594 0.923 0.585 CB 1.480 66 residues pruned to eliminate duplicates Z: 80 51.554 2.210 0.806 0.573 0.899 0.620 CB 1.507 80 residues pruned to eliminate duplicates Z: 67 48.189 2.256 0.875 0.580 0.864 0.697 CB 1.503 67 residues pruned to eliminate duplicates Z: 28 21.638 2.017 0.482 0.637 0.889 0.593 CB 1.378 28 residues pruned to eliminate duplicates Z: 34 27.960 2.095 0.680 0.624 0.879 0.606 CB 1.400 34 residues pruned to eliminate duplicates Z: 73 53.707 2.240 0.813 0.595 0.917 0.653 CB 1.553 73 residues pruned to eliminate duplicates Z: 66 49.659 2.263 0.873 0.594 0.908 0.615 CB 1.463 66 residues pruned to eliminate duplicates Z: 41 31.021 2.059 0.806 0.533 0.900 0.600 CB 1.419 41 residues pruned to eliminate duplicates Z: 36 34.399 2.135 0.744 0.633 0.914 0.657 CB 1.507 36 residues pruned to eliminate duplicates Z: 36 32.319 2.128 0.797 0.639 0.886 0.571 CB 1.416 36 residues pruned to eliminate duplicates Z: 65 53.486 2.261 0.915 0.618 0.922 0.609 CB 1.498 65 residues pruned to eliminate duplicates Z: 36 35.522 2.130 0.827 0.651 0.914 0.743 CB 1.466 36 residues pruned to eliminate duplicates Z: 29 24.620 2.047 0.668 0.632 0.893 0.571 CB 1.348 29 residues pruned to eliminate duplicates Z: 67 53.138 2.265 0.938 0.605 0.909 0.652 CB 1.483 67 residues pruned to eliminate duplicates Z: 67 50.178 2.259 0.909 0.588 0.894 0.561 CB 1.473 67 residues pruned to eliminate duplicates Z: 67 51.214 2.212 0.971 0.582 0.924 0.636 CB 1.446 67 residues pruned to eliminate duplicates Z: 75 53.524 2.231 1.003 0.576 0.905 0.649 CB 1.429 75 residues pruned to eliminate duplicates Z: 27 34.874 2.108 0.964 0.674 0.962 0.577 CB 1.464 27 residues pruned to eliminate duplicates Z: 76 56.898 2.224 1.017 0.594 0.933 0.627 CB 1.434 76 residues pruned to eliminate duplicates Z: 30 28.784 2.040 0.852 0.635 0.966 0.690 CB 1.291 30 residues pruned to eliminate duplicates Z: 83 58.798 2.233 1.004 0.574 0.915 0.598 CB 1.477 83 residues pruned to eliminate duplicates Z: 10 14.291 2.024 0.761 0.648 1.000 0.556 CB 1.164 10 residues pruned to eliminate duplicates Z: 53 41.638 2.120 0.926 0.568 0.942 0.654 CB 1.406 53 residues pruned to eliminate duplicates Z: 18 23.804 2.059 1.166 0.466 0.941 0.471 CB 1.424 18 residues pruned to eliminate duplicates Z: 7 7.185 1.757 0.796 0.401 1.000 0.333 CB 1.032 7 residues pruned to eliminate duplicates Z: 86 55.419 2.171 0.979 0.545 0.929 0.600 CB 1.441 86 residues pruned to eliminate duplicates Z: 18 20.043 2.069 0.855 0.545 0.941 0.529 CB 1.288 18 residues pruned to eliminate duplicates Z: 54 41.262 2.083 0.975 0.570 0.925 0.679 CB 1.393 54 residues pruned to eliminate duplicates Z: 20 14.643 1.939 0.800 0.447 0.684 0.474 CB 1.485 20 residues pruned to eliminate duplicates Z: 15 22.066 2.101 0.950 0.466 0.929 0.429 CB 1.605 15 residues pruned to eliminate duplicates Z: 100 56.684 2.212 0.946 0.553 0.879 0.616 CB 1.430 100 residues pruned to eliminate duplicates Z: 15 18.150 2.101 0.834 0.539 0.857 0.643 CB 1.414 15 residues pruned to eliminate duplicates Z: 83 56.228 2.214 1.034 0.562 0.915 0.585 CB 1.420 83 residues pruned to eliminate duplicates Z: 18 20.284 2.073 0.983 0.493 0.882 0.471 CB 1.366 18 residues pruned to eliminate duplicates Z: 17 15.042 2.016 0.931 0.429 0.875 0.562 CB 1.188 17 residues pruned to eliminate duplicates Z: 100 62.181 2.215 0.961 0.570 0.929 0.596 CB 1.447 100 residues pruned to eliminate duplicates Z: 8 8.335 1.944 0.818 0.430 0.857 0.429 CB 1.118 8 residues pruned to eliminate duplicates Z: 7 7.501 1.910 0.547 0.615 1.000 0.500 CB 0.929 7 residues pruned to eliminate duplicates Z: 48 30.449 2.045 0.706 0.559 0.915 0.596 CB 1.314 48 residues pruned to eliminate duplicates Z: 10 9.331 1.831 0.723 0.512 0.778 0.222 CB 1.252 10 residues pruned to eliminate duplicates Z: 8 9.286 1.717 0.519 0.676 0.857 0.571 CB 1.335 8 residues pruned to eliminate duplicates Z: 9 8.870 1.688 0.490 0.592 0.875 0.375 CB 1.304 9 residues pruned to eliminate duplicates Z: 8 9.823 1.696 0.442 0.787 0.857 0.714 CB 1.376 8 residues pruned to eliminate duplicates Z: 7 7.231 1.629 0.173 0.707 1.000 0.667 CA 1.281 7 residues pruned to eliminate duplicates Z: 9 8.543 1.672 0.546 0.703 0.875 0.750 CB 1.110 9 residues pruned to eliminate duplicates Z: 17 31.672 2.214 0.989 0.847 1.000 0.688 CB 1.335 21 residues pruned to eliminate duplicates Z: 23 46.827 2.416 1.347 0.773 0.909 0.773 CB 1.522 23 residues pruned to eliminate duplicates Z: 39 35.656 2.210 0.941 0.642 0.868 0.684 CB 1.360 36 residues pruned to eliminate duplicates Z: 48 47.268 2.317 0.956 0.623 0.915 0.660 CB 1.482 48 residues pruned to eliminate duplicates Z: 106 67.944 2.323 0.841 0.616 0.914 0.705 CB 1.519 105 residues pruned to eliminate duplicates Z: 28 41.648 2.255 1.152 0.766 0.963 0.741 CB 1.355 28 residues pruned to eliminate duplicates Z: 31 48.062 2.362 1.119 0.675 0.933 0.700 CB 1.599 37 residues pruned to eliminate duplicates Z: 28 41.360 2.212 1.209 0.796 0.963 0.778 CB 1.305 28 residues pruned to eliminate duplicates Z: 18 33.675 2.165 1.229 0.829 1.000 0.765 CB 1.274 15 residues pruned to eliminate duplicates Z: 26 42.748 2.301 1.218 0.787 0.960 0.800 CB 1.356 26 residues pruned to eliminate duplicates Z: 40 41.797 2.262 0.888 0.691 0.923 0.795 CB 1.425 38 residues pruned to eliminate duplicates Z: 30 35.625 2.171 1.067 0.743 0.931 0.690 CB 1.274 30 residues pruned to eliminate duplicates Z: 29 37.541 2.188 1.076 0.760 0.929 0.750 CB 1.335 29 residues pruned to eliminate duplicates Z: 25 37.455 2.349 1.007 0.682 0.917 0.708 CB 1.497 25 residues pruned to eliminate duplicates Z: 30 32.387 2.220 0.950 0.720 0.897 0.724 CB 1.270 30 residues pruned to eliminate duplicates Z: 22 49.503 2.461 1.510 0.774 0.952 0.762 CB 1.441 29 residues pruned to eliminate duplicates Z: 24 45.012 2.395 1.187 0.739 0.957 0.696 CB 1.512 22 residues pruned to eliminate duplicates Z: 25 40.196 2.324 1.263 0.739 0.958 0.792 CB 1.314 25 residues pruned to eliminate duplicates Z: 38 45.137 2.436 0.948 0.606 0.892 0.676 CB 1.586 38 residues pruned to eliminate duplicates Z: 132 64.335 2.268 0.817 0.554 0.863 0.588 CB 1.500 132 residues pruned to eliminate duplicates Z: 51 40.611 2.237 0.857 0.593 0.900 0.600 CB 1.406 51 residues pruned to eliminate duplicates Z: 37 37.628 2.281 0.861 0.623 0.917 0.611 CB 1.436 37 residues pruned to eliminate duplicates Z: 11 20.136 2.369 0.847 0.520 0.900 0.700 CB 1.585 11 residues pruned to eliminate duplicates Z: 22 23.341 2.288 1.063 0.436 0.714 0.476 CB 1.615 22 residues pruned to eliminate duplicates Z: 81 51.567 2.331 0.691 0.521 0.900 0.625 CB 1.591 81 residues pruned to eliminate duplicates Z: 11 16.486 2.379 0.843 0.446 0.800 0.800 CB 1.571 11 residues pruned to eliminate duplicates Z: 64 50.754 2.404 0.715 0.513 0.952 0.587 CB 1.607 64 residues pruned to eliminate duplicates Z: 32 43.215 2.439 0.878 0.533 0.968 0.581 CB 1.695 32 residues pruned to eliminate duplicates Z: 43 46.951 2.343 1.008 0.638 0.905 0.643 CB 1.495 43 residues pruned to eliminate duplicates Z: 84 72.809 2.438 0.938 0.589 0.940 0.614 CB 1.654 85 residues pruned to eliminate duplicates Z: 77 57.262 2.388 0.706 0.573 0.921 0.605 CB 1.632 77 residues pruned to eliminate duplicates Z: 78 54.285 2.372 0.689 0.569 0.922 0.636 CB 1.566 78 residues pruned to eliminate duplicates Z: 89 63.677 2.371 0.913 0.565 0.898 0.580 CB 1.566 89 residues pruned to eliminate duplicates Z: 86 67.589 2.411 0.927 0.554 0.941 0.600 CB 1.591 86 residues pruned to eliminate duplicates Z: 17 26.535 2.415 0.931 0.519 0.875 0.500 CB 1.596 17 residues pruned to eliminate duplicates Z: 100 65.837 2.348 0.780 0.593 0.919 0.667 CB 1.577 100 residues pruned to eliminate duplicates Z: 34 43.838 2.397 0.945 0.569 0.939 0.697 CB 1.630 34 residues pruned to eliminate duplicates Z: 42 36.293 2.294 0.841 0.490 0.951 0.683 CB 1.425 42 residues pruned to eliminate duplicates Z: 84 48.490 2.297 0.753 0.525 0.855 0.627 CB 1.506 79 residues pruned to eliminate duplicates Z: 6 5.781 1.763 0.780 0.404 1.000 0.200 CA 0.911 6 residues pruned to eliminate duplicates Z: 57 46.178 2.383 0.876 0.505 0.857 0.607 CB 1.603 57 residues pruned to eliminate duplicates Z: 51 43.972 2.412 0.696 0.511 0.920 0.640 CB 1.635 51 residues pruned to eliminate duplicates Z: 85 47.872 2.296 0.755 0.509 0.845 0.571 CB 1.520 85 residues pruned to eliminate duplicates Z: 86 67.153 2.407 0.931 0.587 0.918 0.612 CB 1.571 86 residues pruned to eliminate duplicates Z: 98 74.501 2.398 0.924 0.605 0.928 0.660 CB 1.600 98 residues pruned to eliminate duplicates Z: 8 14.785 2.314 0.661 0.572 0.857 0.857 CA 1.582 8 residues pruned to eliminate duplicates Z: 32 36.294 2.381 0.945 0.503 0.871 0.613 CB 1.611 32 residues pruned to eliminate duplicates Z: 39 43.404 2.308 0.859 0.529 0.947 0.658 CB 1.684 39 residues pruned to eliminate duplicates Z: 61 51.553 2.370 0.729 0.573 0.933 0.650 CB 1.621 61 residues pruned to eliminate duplicates Z: 45 44.637 2.418 0.931 0.524 0.886 0.705 CB 1.589 45 residues pruned to eliminate duplicates Z: 103 62.299 2.304 0.893 0.524 0.912 0.608 CB 1.515 82 residues pruned to eliminate duplicates Z: 10 30.137 2.363 0.963 0.918 1.000 0.889 CB 1.527 10 residues pruned to eliminate duplicates Z: 77 50.172 2.347 0.783 0.508 0.829 0.539 CB 1.646 77 residues pruned to eliminate duplicates Z: 48 50.393 2.426 0.924 0.526 0.915 0.702 CB 1.678 48 residues pruned to eliminate duplicates Z: 66 49.494 2.308 0.778 0.536 0.923 0.585 CB 1.564 66 residues pruned to eliminate duplicates Z: 59 48.121 2.360 0.776 0.568 0.862 0.586 CB 1.637 59 residues pruned to eliminate duplicates Z: 83 65.252 2.315 1.119 0.598 0.915 0.646 CB 1.463 76 residues pruned to eliminate duplicates Z: 6 5.613 1.904 0.530 0.351 0.800 0.200 CB 1.266 6 residues pruned to eliminate duplicates Z: 107 67.378 2.314 0.928 0.596 0.887 0.642 CB 1.509 107 residues pruned to eliminate duplicates Z: 105 62.861 2.272 0.874 0.573 0.913 0.635 CB 1.478 105 residues pruned to eliminate duplicates Z: 76 58.980 2.388 0.907 0.534 0.907 0.613 CB 1.594 76 residues pruned to eliminate duplicates Z: 60 51.022 2.317 0.880 0.535 0.932 0.627 CB 1.581 60 residues pruned to eliminate duplicates Z: 97 58.374 2.312 0.886 0.511 0.875 0.625 CB 1.544 97 residues pruned to eliminate duplicates Z: 39 53.538 2.425 1.211 0.591 0.921 0.684 CB 1.612 39 residues pruned to eliminate duplicates Z: 46 47.635 2.413 1.014 0.509 0.867 0.644 CB 1.671 46 residues pruned to eliminate duplicates Z: 131 66.949 2.228 0.922 0.547 0.908 0.592 CB 1.443 131 residues pruned to eliminate duplicates Z: 103 69.956 2.336 0.923 0.629 0.922 0.676 CB 1.482 103 residues pruned to eliminate duplicates Z: 61 56.555 2.361 0.912 0.591 0.933 0.683 CB 1.588 61 residues pruned to eliminate duplicates Z: 61 50.095 2.312 0.799 0.566 0.933 0.650 CB 1.562 61 residues pruned to eliminate duplicates Z: 61 53.903 2.333 0.937 0.574 0.933 0.667 CB 1.535 61 residues pruned to eliminate duplicates Z: 77 65.584 2.385 0.980 0.581 0.908 0.618 CB 1.624 77 residues pruned to eliminate duplicates Z: 63 56.084 2.414 0.975 0.521 0.903 0.629 CB 1.621 63 residues pruned to eliminate duplicates Z: 104 72.960 2.328 0.935 0.615 0.942 0.621 CB 1.520 104 residues pruned to eliminate duplicates Z: 105 69.395 2.337 0.952 0.596 0.885 0.644 CB 1.539 105 residues pruned to eliminate duplicates Z: 57 53.607 2.382 0.909 0.564 0.911 0.643 CB 1.627 57 residues pruned to eliminate duplicates Z: 76 58.804 2.389 0.890 0.565 0.880 0.667 CB 1.605 76 residues pruned to eliminate duplicates Z: 60 54.928 2.334 0.908 0.557 0.966 0.627 CB 1.573 60 residues pruned to eliminate duplicates Z: 46 47.904 2.402 1.078 0.500 0.911 0.556 CB 1.570 46 residues pruned to eliminate duplicates Z: 105 71.740 2.334 0.918 0.614 0.923 0.644 CB 1.529 106 residues pruned to eliminate duplicates Z: 13 15.635 2.159 0.015 0.762 1.000 0.917 CB 1.633 13 residues pruned to eliminate duplicates Z: 26 22.391 2.132 0.444 0.585 0.840 0.640 CB 1.596 26 residues pruned to eliminate duplicates Z: 31 27.579 2.006 0.643 0.581 0.900 0.567 CB 1.570 31 residues pruned to eliminate duplicates Z: 47 41.190 2.204 0.992 0.570 0.848 0.674 CB 1.524 47 residues pruned to eliminate duplicates Z: 33 26.223 2.091 0.619 0.599 0.875 0.625 CB 1.424 33 residues pruned to eliminate duplicates Z: 23 23.834 2.150 0.445 0.651 0.909 0.727 CB 1.563 23 residues pruned to eliminate duplicates Z: 77 64.298 2.378 0.984 0.588 0.895 0.684 CB 1.606 77 residues pruned to eliminate duplicates Z: 75 62.174 2.385 0.898 0.572 0.932 0.676 CB 1.597 75 residues pruned to eliminate duplicates Z: 59 54.771 2.361 0.892 0.597 0.914 0.672 CB 1.606 59 residues pruned to eliminate duplicates Z: 103 60.861 2.277 0.911 0.523 0.892 0.578 CB 1.517 103 residues pruned to eliminate duplicates Z: 58 58.066 2.365 0.968 0.594 0.965 0.754 CB 1.566 58 residues pruned to eliminate duplicates Z: 84 58.398 2.319 0.858 0.566 0.892 0.663 CB 1.565 84 residues pruned to eliminate duplicates Z: 26 21.106 2.080 0.410 0.561 0.840 0.680 CB 1.614 26 residues pruned to eliminate duplicates Z: 100 71.214 2.353 0.924 0.611 0.919 0.646 CB 1.548 100 residues pruned to eliminate duplicates Z: 106 68.584 2.300 0.958 0.583 0.924 0.638 CB 1.486 106 residues pruned to eliminate duplicates Z: 86 61.078 2.261 1.071 0.527 0.941 0.612 CB 1.463 86 residues pruned to eliminate duplicates Z: 85 65.404 2.293 1.037 0.577 0.952 0.690 CB 1.490 85 residues pruned to eliminate duplicates Z: 45 38.103 2.189 0.883 0.519 0.932 0.568 CB 1.468 54 residues pruned to eliminate duplicates Z: 6 2.722 1.576 0.182 0.202 0.800 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 78 56.487 2.288 0.954 0.532 0.909 0.623 CB 1.535 78 residues pruned to eliminate duplicates Z: 19 17.310 2.128 0.979 0.299 0.833 0.500 CB 1.454 19 residues pruned to eliminate duplicates Z: 46 33.775 2.111 0.836 0.547 0.889 0.622 CB 1.396 46 residues pruned to eliminate duplicates Z: 19 20.676 2.107 1.076 0.331 0.889 0.389 CB 1.508 19 residues pruned to eliminate duplicates Z: 23 21.850 2.126 1.010 0.408 0.909 0.591 CB 1.320 23 residues pruned to eliminate duplicates Z: 18 17.693 2.146 0.940 0.319 0.824 0.588 CB 1.530 18 residues pruned to eliminate duplicates Z: 38 35.046 2.182 0.890 0.459 0.919 0.649 CB 1.586 38 residues pruned to eliminate duplicates Z: 78 64.153 2.282 1.071 0.555 0.948 0.662 CB 1.546 78 residues pruned to eliminate duplicates Z: 41 35.230 2.197 0.869 0.509 0.900 0.650 CB 1.494 41 residues pruned to eliminate duplicates Z: 15 19.346 2.220 1.088 0.410 0.857 0.429 CB 1.430 15 residues pruned to eliminate duplicates Z: 19 15.424 2.065 0.962 0.323 0.833 0.500 CB 1.309 19 residues pruned to eliminate duplicates Z: 113 74.672 2.287 1.159 0.536 0.893 0.607 CB 1.544 113 residues pruned to eliminate duplicates Z: 22 19.910 2.087 0.911 0.383 0.952 0.524 CB 1.295 22 residues pruned to eliminate duplicates Z: 53 32.285 2.156 0.696 0.503 0.808 0.519 CB 1.511 53 residues pruned to eliminate duplicates Z: 18 24.297 2.223 1.086 0.392 0.941 0.529 CB 1.514 18 residues pruned to eliminate duplicates Z: 44 32.482 2.220 0.700 0.511 0.860 0.581 CB 1.508 44 residues pruned to eliminate duplicates Z: 12 13.306 2.075 0.635 0.512 0.727 0.545 CB 1.608 12 residues pruned to eliminate duplicates Z: 128 74.637 2.268 1.014 0.580 0.937 0.661 CB 1.433 128 residues pruned to eliminate duplicates Z: 45 27.091 2.031 0.734 0.551 0.818 0.568 CB 1.348 45 residues pruned to eliminate duplicates 274 residues left after pruning, divided into chains as follows: A: 6 B: 132 C: 7 D: 129 CC for partial structure against native data = 44.52 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.528, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.611, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.737, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.753, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.767, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.772, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.778, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.779, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.782, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.782, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1651 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 18.286 2.341 0.612 0.508 0.909 0.818 CB 1.594 B: 33 48.020 2.402 1.040 0.673 0.906 0.781 CB 1.631 12 residues pruned to eliminate duplicates C: 87 50.020 2.229 0.764 0.545 0.872 0.605 CB 1.505 D: 66 50.373 2.279 0.731 0.646 0.938 0.708 CB 1.473 39 residues pruned to eliminate duplicates E: 10 12.890 2.278 0.604 0.318 0.778 0.556 CA 1.848 10 residues pruned to eliminate duplicates F: 20 34.163 2.115 0.995 0.867 1.000 0.789 CB 1.359 15 residues pruned to eliminate duplicates G: 77 47.962 2.215 0.814 0.576 0.868 0.645 CB 1.465 76 residues pruned to eliminate duplicates H: 66 51.469 2.254 0.864 0.586 0.938 0.615 CB 1.491 68 residues pruned to eliminate duplicates I: 43 38.580 2.226 0.822 0.534 0.905 0.595 CB 1.568 J: 15 20.394 2.067 1.271 0.372 0.857 0.571 CB 1.553 15 residues pruned to eliminate duplicates K: 18 37.227 2.173 1.247 0.859 0.941 0.706 CB 1.445 18 residues pruned to eliminate duplicates L: 15 40.270 2.273 1.043 0.927 1.000 0.929 CB 1.625 15 residues pruned to eliminate duplicates M: 29 17.010 2.084 0.333 0.532 0.786 0.571 CB 1.427 29 residues pruned to eliminate duplicates N: 40 29.799 1.951 0.761 0.643 0.897 0.538 CB 1.354 O: 10 25.296 2.207 0.914 0.884 1.000 0.667 CB 1.442 10 residues pruned to eliminate duplicates P: 9 37.562 2.406 1.142 0.907 1.000 0.750 CB 1.831 9 residues pruned to eliminate duplicates Q: 109 66.571 2.288 0.855 0.614 0.907 0.676 CB 1.493 114 residues pruned to eliminate duplicates R: 25 37.172 2.306 1.144 0.723 0.875 0.750 CB 1.433 25 residues pruned to eliminate duplicates S: 17 16.057 2.176 0.561 0.442 0.812 0.750 CB 1.543 17 residues pruned to eliminate duplicates T: 19 33.230 2.118 1.083 0.854 1.000 0.833 CB 1.311 19 residues pruned to eliminate duplicates U: 24 26.303 2.127 1.011 0.481 0.826 0.652 CB 1.581 24 residues pruned to eliminate duplicates V: 10 15.116 1.986 1.146 0.532 0.889 0.778 CB 1.289 10 residues pruned to eliminate duplicates W: 10 25.245 2.115 1.033 0.898 1.000 0.667 CA 1.400 10 residues pruned to eliminate duplicates X: 21 30.064 1.998 0.875 0.903 0.950 0.800 CB 1.347 21 residues pruned to eliminate duplicates Y: 18 32.922 2.213 0.962 0.845 1.000 0.765 CB 1.367 18 residues pruned to eliminate duplicates Z: 11 23.376 2.171 0.639 0.902 1.000 0.800 CB 1.481 11 residues pruned to eliminate duplicates Z: 21 31.767 1.999 0.864 0.903 1.000 0.750 CB 1.358 21 residues pruned to eliminate duplicates Z: 82 50.467 2.239 0.771 0.574 0.889 0.642 CB 1.482 82 residues pruned to eliminate duplicates Z: 23 18.975 2.061 0.446 0.661 0.818 0.682 CB 1.430 23 residues pruned to eliminate duplicates Z: 21 30.289 1.999 0.764 0.912 1.000 0.800 CB 1.360 21 residues pruned to eliminate duplicates Z: 17 23.081 2.156 1.006 0.421 0.938 0.688 CB 1.545 Z: 10 25.725 2.246 0.851 0.883 0.889 0.667 CB 1.678 10 residues pruned to eliminate duplicates Z: 101 64.533 2.312 0.792 0.599 0.940 0.680 CB 1.507 101 residues pruned to eliminate duplicates Z: 76 61.980 2.371 0.960 0.564 0.907 0.667 CB 1.597 75 residues pruned to eliminate duplicates Z: 84 53.563 2.261 0.755 0.550 0.904 0.602 CB 1.562 86 residues pruned to eliminate duplicates Z: 48 52.377 2.409 1.050 0.526 0.936 0.617 CB 1.611 48 residues pruned to eliminate duplicates Z: 12 15.419 2.188 0.843 0.428 0.818 0.818 CB 1.518 12 residues pruned to eliminate duplicates Z: 41 46.898 2.354 1.067 0.550 0.925 0.675 CB 1.568 41 residues pruned to eliminate duplicates Z: 11 19.861 2.110 0.351 0.906 1.000 0.800 CA 1.566 14 residues pruned to eliminate duplicates Z: 52 41.249 2.111 0.925 0.647 0.882 0.490 CB 1.405 64 residues pruned to eliminate duplicates Z: 10 27.854 2.218 0.786 0.890 1.000 0.778 CA 1.685 10 residues pruned to eliminate duplicates Z: 21 25.462 1.971 0.598 0.887 1.000 0.650 CB 1.304 21 residues pruned to eliminate duplicates Z: 61 50.150 2.286 1.052 0.532 0.900 0.633 CB 1.486 61 residues pruned to eliminate duplicates Z: 20 31.224 2.002 0.855 0.910 1.000 0.842 CB 1.368 20 residues pruned to eliminate duplicates Z: 14 36.306 2.250 0.991 0.897 1.000 1.000 CB 1.608 14 residues pruned to eliminate duplicates Z: 60 47.782 2.286 0.844 0.538 0.915 0.593 CB 1.553 60 residues pruned to eliminate duplicates Z: 11 32.975 2.196 1.367 0.829 1.000 0.800 CB 1.509 11 residues pruned to eliminate duplicates Z: 10 28.814 2.215 0.711 0.921 1.000 1.000 CB 1.783 10 residues pruned to eliminate duplicates Z: 28 36.647 2.399 0.808 0.506 0.963 0.519 CB 1.679 28 residues pruned to eliminate duplicates Z: 81 58.268 2.303 0.896 0.570 0.913 0.600 CB 1.529 74 residues pruned to eliminate duplicates Z: 74 52.991 2.251 0.742 0.589 0.945 0.644 CB 1.537 74 residues pruned to eliminate duplicates Z: 10 28.154 2.345 0.857 0.904 1.000 0.889 CB 1.535 10 residues pruned to eliminate duplicates Z: 11 31.946 2.210 1.324 0.827 1.000 0.800 CB 1.482 11 residues pruned to eliminate duplicates Z: 25 16.147 2.115 0.695 0.400 0.750 0.500 CB 1.363 25 residues pruned to eliminate duplicates Z: 12 17.084 2.085 0.086 0.929 1.000 0.818 CB 1.592 12 residues pruned to eliminate duplicates Z: 28 41.443 2.261 1.069 0.800 0.963 0.815 CB 1.362 28 residues pruned to eliminate duplicates Z: 12 18.932 2.068 0.199 0.937 1.000 1.000 CB 1.603 12 residues pruned to eliminate duplicates Z: 74 52.868 2.260 0.859 0.574 0.877 0.658 CB 1.564 74 residues pruned to eliminate duplicates Z: 18 27.249 2.393 0.687 0.507 0.941 0.529 CB 1.728 18 residues pruned to eliminate duplicates Z: 30 37.584 2.217 0.921 0.784 0.966 0.724 CB 1.322 30 residues pruned to eliminate duplicates Z: 50 28.675 2.123 0.714 0.472 0.857 0.571 CB 1.352 52 residues pruned to eliminate duplicates Z: 72 51.145 2.268 0.706 0.599 0.930 0.606 CB 1.536 72 residues pruned to eliminate duplicates Z: 41 29.950 2.110 0.780 0.463 0.875 0.650 CB 1.497 41 residues pruned to eliminate duplicates Z: 22 33.159 2.063 1.073 0.859 0.952 0.667 CB 1.307 22 residues pruned to eliminate duplicates Z: 12 19.462 2.116 1.022 0.414 0.818 0.818 CB 1.834 12 residues pruned to eliminate duplicates Z: 47 41.848 2.275 0.895 0.546 0.891 0.630 CB 1.535 47 residues pruned to eliminate duplicates Z: 7 10.784 1.921 1.043 0.708 1.000 0.833 CB 0.929 Z: 34 26.811 2.121 0.537 0.611 0.909 0.636 CB 1.419 34 residues pruned to eliminate duplicates Z: 67 47.345 2.307 0.751 0.570 0.864 0.652 CB 1.562 67 residues pruned to eliminate duplicates Z: 38 51.505 2.426 1.122 0.632 0.892 0.703 CB 1.629 38 residues pruned to eliminate duplicates Z: 28 39.986 2.445 1.053 0.524 0.852 0.704 CB 1.757 28 residues pruned to eliminate duplicates Z: 12 21.759 2.052 0.425 0.931 1.000 0.909 CA 1.568 12 residues pruned to eliminate duplicates Z: 30 22.833 2.107 0.519 0.582 0.793 0.690 CB 1.544 30 residues pruned to eliminate duplicates Z: 17 14.853 1.981 0.818 0.455 0.875 0.500 CB 1.233 5 residues pruned to eliminate duplicates Z: 13 16.181 1.774 0.394 0.903 1.000 1.000 CA 1.346 13 residues pruned to eliminate duplicates Z: 21 25.646 1.870 0.782 0.871 0.950 0.600 CB 1.322 21 residues pruned to eliminate duplicates Z: 46 33.596 2.070 0.827 0.577 0.933 0.511 CB 1.317 45 residues pruned to eliminate duplicates Z: 14 35.490 2.283 0.856 0.920 1.000 0.923 CB 1.635 14 residues pruned to eliminate duplicates Z: 6 4.361 1.868 -0.392 0.727 1.000 0.800 C 1.400 Z: 12 24.292 2.113 1.028 0.864 0.818 0.636 CB 1.531 12 residues pruned to eliminate duplicates Z: 21 16.252 1.950 0.319 0.674 0.950 0.750 CB 1.267 21 residues pruned to eliminate duplicates Z: 12 18.461 2.023 0.275 0.878 1.000 0.818 CA 1.566 12 residues pruned to eliminate duplicates Z: 16 7.409 1.580 0.789 0.361 0.800 0.600 CB 0.982 Z: 11 25.821 2.148 0.565 0.933 1.000 0.800 CB 1.696 11 residues pruned to eliminate duplicates Z: 85 58.577 2.254 0.915 0.574 0.905 0.655 CB 1.524 85 residues pruned to eliminate duplicates Z: 75 49.748 2.234 0.728 0.592 0.919 0.581 CB 1.493 75 residues pruned to eliminate duplicates Z: 33 35.321 2.065 0.812 0.745 0.938 0.625 CB 1.430 33 residues pruned to eliminate duplicates Z: 48 41.638 2.183 1.001 0.550 0.894 0.574 CB 1.482 48 residues pruned to eliminate duplicates Z: 21 32.537 1.986 1.004 0.921 0.950 0.400 CB 1.354 21 residues pruned to eliminate duplicates Z: 10 19.601 2.246 0.492 0.715 1.000 0.889 CA 1.604 10 residues pruned to eliminate duplicates Z: 82 66.335 2.347 1.087 0.614 0.901 0.593 CB 1.499 82 residues pruned to eliminate duplicates Z: 130 63.675 2.273 0.775 0.565 0.899 0.589 CB 1.451 146 residues pruned to eliminate duplicates Z: 9 11.219 1.683 0.821 0.598 0.875 0.750 CB 1.347 Z: 75 52.641 2.243 0.791 0.608 0.905 0.635 CB 1.518 75 residues pruned to eliminate duplicates Z: 12 18.121 1.940 0.412 0.912 1.000 0.727 CB 1.413 12 residues pruned to eliminate duplicates Z: 94 58.307 2.226 0.925 0.541 0.914 0.591 CB 1.484 94 residues pruned to eliminate duplicates Z: 24 16.511 2.151 0.583 0.415 0.826 0.522 CB 1.338 24 residues pruned to eliminate duplicates Z: 21 29.620 2.011 0.689 0.917 1.000 0.850 CB 1.376 21 residues pruned to eliminate duplicates Z: 21 29.710 1.997 0.723 0.909 1.000 0.850 CB 1.371 21 residues pruned to eliminate duplicates Z: 29 37.891 2.230 0.912 0.793 0.964 0.679 CB 1.347 29 residues pruned to eliminate duplicates Z: 12 22.568 2.048 0.477 0.927 1.000 0.818 CA 1.576 12 residues pruned to eliminate duplicates Z: 7 9.760 1.923 0.666 0.786 1.000 0.833 CB 0.967 Z: 25 18.500 2.066 0.717 0.432 0.833 0.625 CB 1.371 25 residues pruned to eliminate duplicates Z: 32 39.496 2.061 1.047 0.786 0.935 0.742 CB 1.398 32 residues pruned to eliminate duplicates Z: 40 35.716 2.123 0.841 0.606 0.949 0.692 CB 1.395 40 residues pruned to eliminate duplicates Z: 8 8.346 1.568 0.259 0.692 1.000 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 107 59.586 2.197 0.826 0.607 0.887 0.651 CB 1.469 107 residues pruned to eliminate duplicates Z: 28 22.423 2.048 0.911 0.455 0.852 0.556 CB 1.355 23 residues pruned to eliminate duplicates Z: 23 28.310 2.314 0.826 0.517 0.864 0.545 CB 1.626 23 residues pruned to eliminate duplicates Z: 11 8.765 1.633 0.397 0.623 0.900 0.800 CB 1.202 11 residues pruned to eliminate duplicates Z: 66 43.228 2.223 0.728 0.546 0.877 0.554 CB 1.522 66 residues pruned to eliminate duplicates Z: 9 13.664 1.628 0.818 0.840 1.000 0.750 CA 1.218 9 residues pruned to eliminate duplicates Z: 8 6.882 1.466 0.544 0.483 1.000 0.714 CA 1.168 8 residues pruned to eliminate duplicates Z: 66 53.811 2.316 0.975 0.578 0.877 0.585 CB 1.543 66 residues pruned to eliminate duplicates Z: 27 25.579 2.236 0.778 0.469 0.846 0.500 CB 1.539 27 residues pruned to eliminate duplicates Z: 7 14.426 2.051 1.352 0.683 0.833 0.833 CB 1.239 7 residues pruned to eliminate duplicates Z: 32 21.034 2.003 0.618 0.571 0.871 0.613 CB 1.250 32 residues pruned to eliminate duplicates Z: 7 9.397 1.810 1.121 0.816 0.833 0.667 CB 0.911 7 residues pruned to eliminate duplicates Z: 83 51.738 2.267 0.754 0.575 0.878 0.610 CB 1.521 83 residues pruned to eliminate duplicates Z: 78 61.071 2.297 1.044 0.583 0.909 0.545 CB 1.505 78 residues pruned to eliminate duplicates Z: 8 10.500 1.820 1.129 0.695 0.857 0.714 CB 1.000 8 residues pruned to eliminate duplicates Z: 19 18.003 1.872 0.501 0.822 0.889 0.667 CB 1.285 19 residues pruned to eliminate duplicates Z: 7 4.446 1.772 0.030 0.419 0.833 0.333 N 1.299 Z: 12 24.034 2.173 0.796 0.643 1.000 0.818 CB 1.625 12 residues pruned to eliminate duplicates Z: 7 13.801 1.946 0.418 0.797 1.000 0.667 CB 1.574 9 residues pruned to eliminate duplicates Z: 86 52.126 2.244 0.761 0.558 0.906 0.612 CB 1.493 86 residues pruned to eliminate duplicates Z: 53 35.994 2.167 0.878 0.523 0.846 0.519 CB 1.417 44 residues pruned to eliminate duplicates Z: 40 37.714 2.324 0.956 0.478 0.821 0.513 CB 1.655 40 residues pruned to eliminate duplicates Z: 86 52.005 2.217 0.881 0.509 0.894 0.612 CB 1.500 86 residues pruned to eliminate duplicates Z: 85 49.485 2.243 0.729 0.543 0.869 0.667 CB 1.535 85 residues pruned to eliminate duplicates Z: 13 11.635 1.756 0.802 0.511 0.917 0.667 CB 1.145 13 residues pruned to eliminate duplicates Z: 12 10.514 1.882 0.314 0.769 0.909 0.727 CB 1.111 12 residues pruned to eliminate duplicates Z: 34 34.201 2.034 0.815 0.728 0.909 0.667 CB 1.444 34 residues pruned to eliminate duplicates Z: 24 22.356 2.136 0.735 0.463 0.870 0.522 CB 1.503 24 residues pruned to eliminate duplicates Z: 33 32.671 1.980 0.869 0.762 0.938 0.719 CB 1.319 33 residues pruned to eliminate duplicates Z: 34 25.763 2.042 0.873 0.447 0.909 0.545 CB 1.362 34 residues pruned to eliminate duplicates Z: 21 30.243 2.086 0.694 0.863 1.000 0.850 CB 1.404 22 residues pruned to eliminate duplicates Z: 22 30.434 2.029 0.845 0.852 1.000 0.762 CB 1.312 22 residues pruned to eliminate duplicates Z: 15 10.896 1.774 0.796 0.541 0.786 0.571 CB 1.118 15 residues pruned to eliminate duplicates Z: 87 59.911 2.317 0.813 0.580 0.930 0.663 CB 1.532 86 residues pruned to eliminate duplicates Z: 9 7.182 1.687 0.259 0.688 0.875 0.625 CB 1.151 7 residues pruned to eliminate duplicates Z: 6 2.483 2.081 0.239 0.236 0.800 0.200 CB 0.731 6 residues pruned to eliminate duplicates Z: 22 24.771 2.291 0.827 0.476 0.905 0.667 CB 1.462 22 residues pruned to eliminate duplicates Z: 20 23.982 1.972 0.487 0.900 1.000 0.947 CB 1.340 20 residues pruned to eliminate duplicates Z: 8 11.336 1.695 0.765 0.733 0.857 0.714 CB 1.355 8 residues pruned to eliminate duplicates Z: 11 27.924 2.229 1.310 0.546 0.900 0.700 CA 1.823 11 residues pruned to eliminate duplicates Z: 28 46.948 2.443 1.359 0.591 0.889 0.704 CB 1.617 28 residues pruned to eliminate duplicates Z: 10 30.412 2.241 1.453 0.650 1.000 0.778 CB 1.603 10 residues pruned to eliminate duplicates Z: 11 5.785 1.802 -0.076 0.442 0.900 0.400 CB 1.295 Z: 37 19.434 1.967 0.588 0.490 0.806 0.639 CB 1.300 37 residues pruned to eliminate duplicates Z: 7 6.863 1.747 0.276 0.853 1.000 0.833 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 4.247 1.739 -0.260 0.617 1.000 0.600 CB 1.320 Z: 13 21.875 1.924 0.890 0.819 0.833 0.333 CB 1.580 13 residues pruned to eliminate duplicates Z: 11 12.121 1.984 0.044 0.913 1.000 1.000 CB 1.310 11 residues pruned to eliminate duplicates Z: 85 52.390 2.227 0.788 0.556 0.881 0.619 CB 1.542 85 residues pruned to eliminate duplicates Z: 39 19.873 2.062 0.748 0.335 0.789 0.579 CB 1.357 39 residues pruned to eliminate duplicates Z: 6 5.402 1.803 0.593 0.644 0.800 0.800 CB 0.920 Z: 10 10.708 1.991 -0.036 0.917 1.000 1.000 CB 1.313 10 residues pruned to eliminate duplicates Z: 16 16.058 2.002 0.958 0.485 0.867 0.400 CB 1.239 16 residues pruned to eliminate duplicates Z: 65 51.676 2.276 0.955 0.541 0.891 0.625 CB 1.566 65 residues pruned to eliminate duplicates Z: 36 49.358 2.430 1.148 0.571 0.886 0.657 CB 1.685 36 residues pruned to eliminate duplicates Z: 21 27.972 1.968 0.710 0.898 1.000 0.650 CB 1.330 21 residues pruned to eliminate duplicates Z: 31 37.043 2.166 1.098 0.767 0.900 0.667 CB 1.306 31 residues pruned to eliminate duplicates Z: 39 46.793 2.249 0.987 0.706 0.947 0.816 CB 1.487 39 residues pruned to eliminate duplicates Z: 11 10.038 1.871 0.173 0.815 1.000 1.000 CB 1.100 11 residues pruned to eliminate duplicates Z: 18 37.029 2.158 1.013 0.853 1.000 0.882 CB 1.529 18 residues pruned to eliminate duplicates Z: 7 5.787 1.590 0.217 0.691 0.833 0.500 N 1.230 7 residues pruned to eliminate duplicates Z: 21 31.432 2.096 0.766 0.861 1.000 0.800 CB 1.395 21 residues pruned to eliminate duplicates Z: 78 59.146 2.263 0.989 0.585 0.922 0.714 CB 1.496 78 residues pruned to eliminate duplicates Z: 9 8.696 1.699 0.525 0.585 0.875 0.875 CB 1.250 9 residues pruned to eliminate duplicates Z: 26 24.309 2.035 0.512 0.670 0.960 0.520 CB 1.407 26 residues pruned to eliminate duplicates Z: 21 22.097 2.196 0.512 0.591 0.850 0.650 CB 1.604 21 residues pruned to eliminate duplicates Z: 9 8.168 1.558 0.557 0.697 0.875 0.875 CB 1.137 9 residues pruned to eliminate duplicates Z: 9 4.832 1.805 -0.136 0.504 0.875 0.500 CB 1.247 9 residues pruned to eliminate duplicates Z: 17 21.719 2.196 0.659 0.561 1.000 0.688 CB 1.404 17 residues pruned to eliminate duplicates Z: 66 40.035 2.149 0.714 0.505 0.908 0.585 CB 1.478 72 residues pruned to eliminate duplicates Z: 11 30.023 2.067 1.498 0.885 0.900 0.800 CB 1.474 11 residues pruned to eliminate duplicates Z: 11 14.968 1.958 0.298 0.906 1.000 1.000 CB 1.325 11 residues pruned to eliminate duplicates Z: 7 7.272 1.774 0.285 0.867 1.000 0.667 CB 0.953 7 residues pruned to eliminate duplicates Z: 13 8.788 1.593 0.744 0.514 0.750 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 10 26.707 2.238 1.122 0.675 1.000 0.778 CA 1.595 10 residues pruned to eliminate duplicates Z: 6 6.654 1.893 -0.170 0.671 1.000 0.600 CB 1.617 6 residues pruned to eliminate duplicates Z: 11 24.323 2.031 1.253 0.786 0.900 0.600 CA 1.452 11 residues pruned to eliminate duplicates Z: 46 49.850 2.394 0.988 0.564 0.889 0.667 CB 1.651 46 residues pruned to eliminate duplicates Z: 43 26.858 2.163 0.454 0.534 0.881 0.548 CB 1.446 43 residues pruned to eliminate duplicates Z: 6 8.505 1.708 0.559 0.722 1.000 1.000 CB 1.169 Z: 8 5.601 1.771 -0.031 0.675 0.857 0.571 CB 1.225 Z: 21 27.160 1.973 0.583 0.894 1.000 0.900 CB 1.394 21 residues pruned to eliminate duplicates Z: 6 8.940 1.672 0.895 0.728 1.000 0.800 CA 1.027 6 residues pruned to eliminate duplicates Z: 38 51.026 2.353 1.284 0.579 0.892 0.595 CB 1.621 38 residues pruned to eliminate duplicates Z: 41 39.436 2.353 0.705 0.523 0.925 0.625 CB 1.642 41 residues pruned to eliminate duplicates Z: 61 56.902 2.322 1.021 0.565 0.933 0.667 CB 1.575 61 residues pruned to eliminate duplicates Z: 17 26.897 2.302 0.633 0.621 0.938 0.625 CB 1.703 17 residues pruned to eliminate duplicates Z: 33 17.809 1.998 0.375 0.484 0.750 0.562 CB 1.553 33 residues pruned to eliminate duplicates Z: 11 23.829 2.041 1.151 0.654 1.000 0.600 CB 1.487 11 residues pruned to eliminate duplicates Z: 11 15.503 2.036 0.677 0.479 0.900 0.700 CB 1.630 11 residues pruned to eliminate duplicates Z: 78 56.043 2.273 0.946 0.542 0.948 0.649 CB 1.461 78 residues pruned to eliminate duplicates Z: 74 48.966 2.233 0.681 0.590 0.918 0.603 CB 1.527 74 residues pruned to eliminate duplicates Z: 19 17.456 2.103 0.863 0.376 0.889 0.611 CB 1.349 19 residues pruned to eliminate duplicates Z: 7 3.727 1.573 -0.206 0.559 1.000 0.667 O 1.151 Z: 8 6.892 1.520 0.701 0.631 0.714 0.714 C 1.248 Z: 48 35.622 2.145 0.716 0.610 0.894 0.617 CB 1.422 48 residues pruned to eliminate duplicates Z: 33 31.151 2.267 0.819 0.533 0.844 0.625 CB 1.533 33 residues pruned to eliminate duplicates Z: 18 28.632 2.047 0.583 0.939 1.000 0.941 CB 1.490 18 residues pruned to eliminate duplicates Z: 21 26.899 1.975 0.684 0.902 0.950 0.900 CB 1.358 21 residues pruned to eliminate duplicates Z: 9 12.315 2.043 0.798 0.592 0.750 0.625 CA 1.447 9 residues pruned to eliminate duplicates Z: 9 8.567 1.597 0.458 0.768 0.875 0.875 CB 1.172 9 residues pruned to eliminate duplicates Z: 7 10.777 1.883 0.455 0.690 0.833 0.333 CB 1.619 7 residues pruned to eliminate duplicates Z: 18 34.647 2.065 0.851 0.950 1.000 0.941 CA 1.516 18 residues pruned to eliminate duplicates Z: 9 5.039 1.797 0.043 0.384 0.875 0.625 CB 1.228 9 residues pruned to eliminate duplicates Z: 20 17.686 1.784 0.594 0.778 0.947 0.737 CB 1.179 20 residues pruned to eliminate duplicates Z: 80 48.306 2.324 0.625 0.565 0.861 0.633 CB 1.570 80 residues pruned to eliminate duplicates Z: 15 40.063 2.325 1.117 0.874 1.000 0.929 CB 1.583 15 residues pruned to eliminate duplicates Z: 56 48.617 2.288 0.904 0.635 0.909 0.618 CB 1.458 56 residues pruned to eliminate duplicates Z: 11 12.637 1.983 0.048 0.912 1.000 1.000 CB 1.361 11 residues pruned to eliminate duplicates Z: 9 6.097 1.842 0.057 0.512 0.750 0.500 CB 1.458 9 residues pruned to eliminate duplicates Z: 40 52.548 2.330 1.102 0.610 0.974 0.769 CB 1.589 40 residues pruned to eliminate duplicates Z: 19 24.721 1.943 0.654 0.828 1.000 0.778 CA 1.366 19 residues pruned to eliminate duplicates Z: 24 21.658 2.269 0.662 0.483 0.783 0.522 CB 1.556 24 residues pruned to eliminate duplicates Z: 14 11.586 1.848 0.602 0.398 0.769 0.538 C 1.571 14 residues pruned to eliminate duplicates Z: 8 10.060 1.846 0.657 0.747 1.000 0.429 CB 0.997 8 residues pruned to eliminate duplicates Z: 11 16.315 1.937 0.570 0.912 1.000 0.600 CB 1.202 11 residues pruned to eliminate duplicates Z: 21 29.536 1.983 0.711 0.899 1.000 0.950 CB 1.392 21 residues pruned to eliminate duplicates Z: 12 12.451 1.816 0.143 0.905 1.000 1.000 CB 1.288 12 residues pruned to eliminate duplicates Z: 14 35.836 2.405 0.744 0.933 1.000 1.000 CA 1.655 14 residues pruned to eliminate duplicates 9 1.534 1.442 0.060 0.401 0.750 0.375 CB 0.525 ? Z: 20 24.010 1.958 0.397 0.901 1.000 0.947 CB 1.437 20 residues pruned to eliminate duplicates Z: 15 8.471 1.910 0.485 0.373 0.714 0.500 CB 1.280 15 residues pruned to eliminate duplicates Z: 119 60.534 2.145 0.806 0.598 0.941 0.568 CB 1.393 119 residues pruned to eliminate duplicates Z: 16 18.870 2.155 0.469 0.502 0.933 0.667 CB 1.646 16 residues pruned to eliminate duplicates Z: 53 43.799 2.342 0.605 0.578 0.942 0.673 CB 1.590 53 residues pruned to eliminate duplicates Z: 8 11.509 1.652 0.709 0.740 1.000 0.714 C 1.243 8 residues pruned to eliminate duplicates Z: 21 21.350 1.912 0.477 0.898 0.950 0.700 CB 1.273 21 residues pruned to eliminate duplicates Z: 18 16.898 1.984 0.937 0.484 0.824 0.529 CB 1.317 18 residues pruned to eliminate duplicates Z: 41 18.645 1.874 0.408 0.520 0.850 0.550 CB 1.288 41 residues pruned to eliminate duplicates Z: 17 9.523 1.845 0.327 0.391 0.875 0.438 CB 1.246 17 residues pruned to eliminate duplicates Z: 14 17.092 2.099 0.886 0.495 0.846 0.692 CB 1.423 14 residues pruned to eliminate duplicates Z: 72 56.835 2.317 0.880 0.589 0.930 0.704 CB 1.530 72 residues pruned to eliminate duplicates Z: 49 34.252 2.139 0.687 0.605 0.896 0.625 CB 1.384 49 residues pruned to eliminate duplicates Z: 81 47.309 2.168 0.877 0.536 0.863 0.625 CB 1.455 81 residues pruned to eliminate duplicates Z: 14 9.062 1.531 0.500 0.543 1.000 0.538 CB 1.049 22 residues pruned to eliminate duplicates Z: 26 28.245 2.254 0.781 0.550 0.840 0.600 CB 1.595 26 residues pruned to eliminate duplicates Z: 11 25.592 2.105 1.099 0.892 1.000 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 6 4.113 1.498 0.013 0.648 1.000 1.000 CA 1.056 6 residues pruned to eliminate duplicates Z: 9 5.821 1.766 0.494 0.344 0.625 0.375 C 1.478 4 residues pruned to eliminate duplicates Z: 17 18.474 1.989 0.346 0.755 0.938 0.750 CB 1.466 17 residues pruned to eliminate duplicates Z: 18 17.770 2.046 0.695 0.497 0.882 0.706 CA 1.413 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.653 1.442 0.442 0.435 1.000 0.800 CA 0.840 Z: 21 31.935 1.983 0.807 0.892 1.000 0.900 CB 1.432 21 residues pruned to eliminate duplicates Z: 31 37.934 2.103 0.844 0.798 0.933 0.767 CB 1.474 31 residues pruned to eliminate duplicates Z: 32 39.321 2.064 0.948 0.772 0.968 0.774 CB 1.426 32 residues pruned to eliminate duplicates Z: 32 32.114 2.062 0.706 0.759 0.903 0.774 CB 1.442 32 residues pruned to eliminate duplicates Z: 34 34.350 1.976 0.980 0.738 0.939 0.697 CB 1.313 34 residues pruned to eliminate duplicates Z: 31 40.504 2.115 0.946 0.801 0.967 0.767 CB 1.429 31 residues pruned to eliminate duplicates Z: 32 37.510 2.082 0.872 0.785 0.968 0.677 CB 1.389 32 residues pruned to eliminate duplicates Z: 33 35.643 2.028 0.871 0.752 0.969 0.656 CB 1.370 33 residues pruned to eliminate duplicates Z: 32 36.848 2.077 0.943 0.790 0.935 0.548 CB 1.359 32 residues pruned to eliminate duplicates Z: 33 36.220 2.016 0.887 0.745 0.969 0.500 CB 1.395 33 residues pruned to eliminate duplicates Z: 31 40.212 2.109 0.875 0.811 0.967 0.500 CB 1.465 31 residues pruned to eliminate duplicates Z: 33 33.040 1.996 0.863 0.749 0.938 0.594 CB 1.342 33 residues pruned to eliminate duplicates Z: 31 38.976 2.091 0.953 0.775 0.967 0.600 CB 1.413 31 residues pruned to eliminate duplicates Z: 42 40.843 2.122 0.815 0.716 0.927 0.659 CB 1.469 42 residues pruned to eliminate duplicates Z: 52 40.348 2.139 0.799 0.645 0.941 0.647 CB 1.363 52 residues pruned to eliminate duplicates Z: 31 39.625 2.122 0.858 0.801 0.967 0.733 CB 1.459 31 residues pruned to eliminate duplicates Z: 42 41.348 2.103 0.891 0.703 0.951 0.659 CB 1.419 42 residues pruned to eliminate duplicates Z: 52 44.772 2.161 0.835 0.654 0.941 0.608 CB 1.455 52 residues pruned to eliminate duplicates Z: 31 37.291 2.118 0.890 0.811 0.900 0.600 CB 1.441 31 residues pruned to eliminate duplicates Z: 31 39.629 2.106 0.948 0.795 0.967 0.667 CB 1.409 31 residues pruned to eliminate duplicates Z: 30 39.793 2.104 0.918 0.820 0.966 0.517 CB 1.437 30 residues pruned to eliminate duplicates Z: 52 42.467 2.141 0.837 0.630 0.902 0.627 CB 1.484 52 residues pruned to eliminate duplicates Z: 33 34.832 2.002 0.914 0.744 0.969 0.500 CB 1.334 33 residues pruned to eliminate duplicates Z: 41 33.200 2.048 0.803 0.651 0.900 0.650 CB 1.372 41 residues pruned to eliminate duplicates Z: 32 37.268 2.066 0.910 0.751 0.968 0.710 CB 1.401 32 residues pruned to eliminate duplicates Z: 54 43.396 2.116 0.948 0.627 0.906 0.660 CB 1.418 54 residues pruned to eliminate duplicates Z: 41 40.656 2.133 0.950 0.739 0.925 0.650 CB 1.348 41 residues pruned to eliminate duplicates Z: 33 32.862 2.033 0.952 0.735 0.875 0.625 CB 1.354 33 residues pruned to eliminate duplicates Z: 55 36.924 2.048 0.826 0.601 0.926 0.574 CB 1.318 55 residues pruned to eliminate duplicates Z: 32 35.832 2.080 0.945 0.770 0.903 0.484 CB 1.387 32 residues pruned to eliminate duplicates Z: 53 44.208 2.133 0.924 0.620 0.923 0.577 CB 1.445 53 residues pruned to eliminate duplicates Z: 52 45.207 2.141 0.951 0.643 0.922 0.588 CB 1.439 52 residues pruned to eliminate duplicates Z: 18 15.697 2.302 0.574 0.349 0.765 0.471 CB 1.619 18 residues pruned to eliminate duplicates Z: 21 11.737 2.062 0.515 0.330 0.750 0.500 CB 1.350 21 residues pruned to eliminate duplicates Z: 85 55.100 2.254 0.797 0.564 0.905 0.583 CB 1.542 85 residues pruned to eliminate duplicates Z: 11 15.327 2.274 0.619 0.468 0.900 0.800 CB 1.511 11 residues pruned to eliminate duplicates Z: 24 18.863 2.199 0.820 0.413 0.783 0.522 CB 1.376 24 residues pruned to eliminate duplicates Z: 84 53.411 2.284 0.794 0.547 0.892 0.639 CB 1.532 84 residues pruned to eliminate duplicates Z: 25 18.924 2.184 0.634 0.413 0.833 0.542 CB 1.422 25 residues pruned to eliminate duplicates Z: 18 14.991 2.166 0.771 0.370 0.765 0.588 CB 1.425 18 residues pruned to eliminate duplicates Z: 84 51.952 2.246 0.809 0.567 0.880 0.639 CB 1.496 84 residues pruned to eliminate duplicates Z: 123 58.131 2.158 0.742 0.577 0.902 0.566 CB 1.441 123 residues pruned to eliminate duplicates Z: 74 49.461 2.243 0.745 0.585 0.904 0.589 CB 1.508 74 residues pruned to eliminate duplicates Z: 25 18.415 2.083 0.576 0.417 0.917 0.583 CB 1.363 25 residues pruned to eliminate duplicates Z: 86 53.376 2.252 0.779 0.564 0.894 0.588 CB 1.520 86 residues pruned to eliminate duplicates Z: 83 52.793 2.263 0.770 0.570 0.902 0.659 CB 1.508 83 residues pruned to eliminate duplicates Z: 83 54.238 2.274 0.762 0.577 0.902 0.634 CB 1.538 83 residues pruned to eliminate duplicates Z: 91 53.518 2.209 0.783 0.546 0.922 0.611 CB 1.484 91 residues pruned to eliminate duplicates Z: 83 52.565 2.288 0.727 0.585 0.878 0.622 CB 1.541 83 residues pruned to eliminate duplicates Z: 26 20.215 2.125 0.807 0.438 0.800 0.480 CA 1.403 26 residues pruned to eliminate duplicates Z: 64 51.898 2.282 0.846 0.590 0.889 0.683 CB 1.601 64 residues pruned to eliminate duplicates Z: 83 52.993 2.262 0.784 0.566 0.890 0.634 CB 1.528 83 residues pruned to eliminate duplicates Z: 39 45.948 2.390 0.898 0.571 0.921 0.711 CB 1.667 39 residues pruned to eliminate duplicates Z: 44 38.170 2.259 0.850 0.518 0.860 0.558 CB 1.590 44 residues pruned to eliminate duplicates Z: 72 48.229 2.220 0.799 0.561 0.859 0.549 CB 1.572 72 residues pruned to eliminate duplicates Z: 74 51.936 2.270 0.814 0.583 0.904 0.658 CB 1.508 74 residues pruned to eliminate duplicates Z: 65 51.621 2.339 0.838 0.538 0.906 0.609 CB 1.596 65 residues pruned to eliminate duplicates Z: 67 48.681 2.249 0.779 0.581 0.909 0.606 CB 1.524 67 residues pruned to eliminate duplicates Z: 65 49.823 2.279 0.732 0.590 0.938 0.625 CB 1.544 65 residues pruned to eliminate duplicates Z: 57 47.743 2.274 0.876 0.553 0.911 0.571 CB 1.559 57 residues pruned to eliminate duplicates Z: 114 65.141 2.197 0.856 0.613 0.912 0.611 CB 1.482 114 residues pruned to eliminate duplicates Z: 76 55.732 2.280 0.787 0.583 0.920 0.653 CB 1.586 76 residues pruned to eliminate duplicates Z: 114 63.045 2.197 0.838 0.626 0.885 0.637 CB 1.474 114 residues pruned to eliminate duplicates Z: 67 49.933 2.269 0.849 0.583 0.894 0.606 CB 1.513 67 residues pruned to eliminate duplicates Z: 113 65.536 2.227 0.843 0.626 0.902 0.625 CB 1.485 113 residues pruned to eliminate duplicates Z: 40 49.486 2.372 1.103 0.551 0.923 0.538 CB 1.637 40 residues pruned to eliminate duplicates Z: 59 48.952 2.281 0.865 0.565 0.897 0.690 CB 1.582 59 residues pruned to eliminate duplicates Z: 39 41.139 2.279 1.000 0.533 0.868 0.763 CB 1.633 39 residues pruned to eliminate duplicates Z: 112 66.105 2.219 0.828 0.622 0.928 0.586 CB 1.486 112 residues pruned to eliminate duplicates Z: 75 53.300 2.258 0.841 0.585 0.905 0.568 CB 1.517 75 residues pruned to eliminate duplicates Z: 75 52.669 2.247 0.850 0.586 0.919 0.622 CB 1.476 75 residues pruned to eliminate duplicates Z: 85 53.553 2.233 0.855 0.535 0.905 0.619 CB 1.507 85 residues pruned to eliminate duplicates Z: 66 50.893 2.263 0.776 0.581 0.954 0.662 CB 1.523 66 residues pruned to eliminate duplicates Z: 66 52.087 2.262 0.917 0.575 0.892 0.600 CB 1.553 66 residues pruned to eliminate duplicates Z: 82 58.499 2.284 0.848 0.585 0.914 0.667 CB 1.554 82 residues pruned to eliminate duplicates Z: 66 51.716 2.268 0.845 0.590 0.923 0.600 CB 1.523 66 residues pruned to eliminate duplicates Z: 84 56.564 2.264 0.819 0.577 0.904 0.614 CB 1.549 84 residues pruned to eliminate duplicates Z: 59 50.982 2.278 0.895 0.580 0.931 0.603 CB 1.542 59 residues pruned to eliminate duplicates Z: 36 27.167 2.130 0.552 0.628 0.829 0.600 CB 1.486 36 residues pruned to eliminate duplicates Z: 68 50.422 2.251 0.867 0.589 0.881 0.687 CB 1.528 68 residues pruned to eliminate duplicates Z: 67 50.532 2.257 0.841 0.608 0.909 0.636 CB 1.487 67 residues pruned to eliminate duplicates Z: 67 49.071 2.245 0.875 0.584 0.894 0.576 CB 1.481 67 residues pruned to eliminate duplicates Z: 48 29.210 2.108 0.522 0.537 0.851 0.574 CB 1.504 48 residues pruned to eliminate duplicates Z: 85 52.102 2.230 0.794 0.559 0.905 0.631 CB 1.483 85 residues pruned to eliminate duplicates Z: 77 48.386 2.223 0.823 0.563 0.882 0.605 CB 1.462 77 residues pruned to eliminate duplicates Z: 83 58.661 2.271 0.930 0.551 0.902 0.671 CB 1.559 83 residues pruned to eliminate duplicates Z: 74 49.560 2.251 0.788 0.596 0.890 0.630 CB 1.477 74 residues pruned to eliminate duplicates Z: 40 24.196 2.074 0.594 0.525 0.821 0.487 CB 1.393 40 residues pruned to eliminate duplicates Z: 82 55.236 2.271 0.836 0.585 0.901 0.642 CB 1.505 82 residues pruned to eliminate duplicates Z: 64 49.725 2.276 0.856 0.600 0.889 0.667 CB 1.517 64 residues pruned to eliminate duplicates Z: 68 48.092 2.214 0.860 0.580 0.896 0.597 CB 1.475 68 residues pruned to eliminate duplicates Z: 86 51.986 2.189 0.858 0.550 0.918 0.612 CB 1.440 86 residues pruned to eliminate duplicates Z: 37 29.042 2.122 0.649 0.626 0.861 0.583 CB 1.427 37 residues pruned to eliminate duplicates Z: 40 29.170 2.049 0.760 0.566 0.846 0.641 CB 1.436 18 residues pruned to eliminate duplicates Z: 13 13.171 1.798 0.177 0.904 1.000 0.750 CA 1.279 13 residues pruned to eliminate duplicates Z: 30 25.623 2.050 0.788 0.631 0.862 0.621 CB 1.332 30 residues pruned to eliminate duplicates Z: 29 27.284 2.056 0.757 0.610 0.929 0.536 CB 1.386 29 residues pruned to eliminate duplicates Z: 37 33.110 2.113 0.787 0.597 0.917 0.611 CB 1.453 37 residues pruned to eliminate duplicates Z: 14 14.081 1.688 0.394 0.884 1.000 0.846 CA 1.200 14 residues pruned to eliminate duplicates Z: 27 23.794 2.070 0.549 0.660 0.923 0.654 CB 1.359 27 residues pruned to eliminate duplicates Z: 28 28.401 2.067 0.833 0.646 0.926 0.667 CB 1.359 27 residues pruned to eliminate duplicates Z: 19 21.957 1.966 0.543 0.777 0.944 0.611 CB 1.414 19 residues pruned to eliminate duplicates Z: 41 28.276 2.059 0.684 0.544 0.900 0.600 CB 1.372 41 residues pruned to eliminate duplicates Z: 34 23.492 1.956 0.795 0.547 0.939 0.636 CB 1.184 32 residues pruned to eliminate duplicates Z: 8 14.001 1.839 1.210 0.866 0.714 0.571 CA 1.334 8 residues pruned to eliminate duplicates Z: 35 30.390 2.110 0.705 0.642 0.912 0.647 CB 1.392 35 residues pruned to eliminate duplicates Z: 75 57.899 2.211 1.020 0.600 0.919 0.649 CB 1.491 75 residues pruned to eliminate duplicates Z: 39 30.720 2.113 0.779 0.610 0.895 0.579 CB 1.335 39 residues pruned to eliminate duplicates Z: 28 25.347 2.022 0.703 0.629 0.926 0.667 CB 1.354 28 residues pruned to eliminate duplicates Z: 51 31.559 2.088 0.770 0.529 0.860 0.460 CB 1.363 51 residues pruned to eliminate duplicates Z: 43 28.994 2.057 0.653 0.564 0.857 0.619 CB 1.442 31 residues pruned to eliminate duplicates Z: 8 5.231 1.746 0.826 0.224 0.857 0.143 CB 1.000 8 residues pruned to eliminate duplicates Z: 128 66.111 2.169 0.932 0.577 0.882 0.622 CB 1.473 128 residues pruned to eliminate duplicates Z: 17 17.154 2.000 0.883 0.352 0.938 0.688 CB 1.425 17 residues pruned to eliminate duplicates Z: 18 26.181 2.040 1.040 0.520 1.000 0.529 CB 1.496 18 residues pruned to eliminate duplicates Z: 18 20.623 2.093 0.779 0.514 0.941 0.471 CB 1.408 18 residues pruned to eliminate duplicates Z: 48 37.115 2.091 0.847 0.563 0.957 0.681 CB 1.377 52 residues pruned to eliminate duplicates Z: 6 5.146 1.515 0.884 0.397 0.800 0.800 O 1.123 Z: 9 5.016 1.445 0.407 0.482 0.875 0.375 C 1.016 Z: 6 2.661 1.105 0.296 0.490 1.000 0.800 C 0.840 6 residues pruned to eliminate duplicates Z: 7 11.731 1.915 0.433 0.807 0.833 0.833 CB 1.603 9 residues pruned to eliminate duplicates Z: 21 32.747 2.095 0.869 0.901 1.000 0.800 CB 1.335 21 residues pruned to eliminate duplicates Z: 46 42.089 2.252 0.971 0.674 0.844 0.689 CB 1.426 46 residues pruned to eliminate duplicates Z: 29 40.023 2.259 1.009 0.778 0.929 0.714 CB 1.404 29 residues pruned to eliminate duplicates Z: 30 37.362 2.209 1.011 0.743 0.931 0.621 CB 1.350 30 residues pruned to eliminate duplicates Z: 26 43.871 2.322 1.206 0.777 0.920 0.760 CB 1.458 26 residues pruned to eliminate duplicates Z: 30 39.229 2.205 1.101 0.750 0.931 0.655 CB 1.352 30 residues pruned to eliminate duplicates Z: 25 39.017 2.329 1.101 0.702 0.917 0.667 CB 1.478 25 residues pruned to eliminate duplicates Z: 37 35.384 2.255 0.920 0.603 0.861 0.667 CB 1.434 37 residues pruned to eliminate duplicates Z: 39 41.914 2.280 0.958 0.678 0.895 0.684 CB 1.445 39 residues pruned to eliminate duplicates Z: 28 40.187 2.280 1.298 0.726 0.889 0.630 CB 1.355 28 residues pruned to eliminate duplicates Z: 30 42.617 2.259 1.085 0.779 0.931 0.759 CB 1.411 30 residues pruned to eliminate duplicates Z: 29 33.814 2.268 0.829 0.749 0.929 0.750 CB 1.329 29 residues pruned to eliminate duplicates Z: 21 30.252 2.150 0.905 0.778 1.000 0.800 CB 1.292 21 residues pruned to eliminate duplicates Z: 39 45.158 2.277 1.032 0.694 0.921 0.684 CB 1.440 39 residues pruned to eliminate duplicates Z: 30 38.309 2.227 1.014 0.767 0.931 0.724 CB 1.345 30 residues pruned to eliminate duplicates Z: 22 50.789 2.461 1.211 0.796 0.952 0.762 CB 1.650 22 residues pruned to eliminate duplicates Z: 66 54.691 2.314 0.868 0.654 0.908 0.677 CB 1.498 66 residues pruned to eliminate duplicates Z: 28 43.596 2.288 1.139 0.781 0.963 0.852 CB 1.389 28 residues pruned to eliminate duplicates Z: 124 66.914 2.293 0.836 0.558 0.886 0.585 CB 1.529 124 residues pruned to eliminate duplicates Z: 31 39.221 2.190 1.130 0.754 0.967 0.700 CB 1.266 31 residues pruned to eliminate duplicates Z: 88 60.052 2.320 0.877 0.583 0.897 0.655 CB 1.523 88 residues pruned to eliminate duplicates Z: 40 43.364 2.246 1.060 0.679 0.923 0.667 CB 1.378 40 residues pruned to eliminate duplicates Z: 21 50.466 2.488 1.311 0.801 0.950 0.850 CB 1.589 21 residues pruned to eliminate duplicates Z: 30 38.959 2.218 1.055 0.767 0.931 0.724 CB 1.345 30 residues pruned to eliminate duplicates Z: 105 68.979 2.355 0.828 0.613 0.894 0.712 CB 1.578 106 residues pruned to eliminate duplicates Z: 40 35.616 2.244 0.778 0.621 0.923 0.692 CB 1.382 40 residues pruned to eliminate duplicates Z: 85 60.578 2.346 0.833 0.592 0.940 0.607 CB 1.496 85 residues pruned to eliminate duplicates Z: 74 62.418 2.400 0.855 0.568 0.918 0.685 CB 1.673 74 residues pruned to eliminate duplicates Z: 106 61.810 2.320 0.736 0.579 0.886 0.600 CB 1.567 106 residues pruned to eliminate duplicates Z: 75 68.333 2.432 1.006 0.570 0.919 0.649 CB 1.656 75 residues pruned to eliminate duplicates Z: 100 68.769 2.377 0.767 0.589 0.939 0.626 CB 1.609 100 residues pruned to eliminate duplicates Z: 64 56.532 2.394 0.849 0.610 0.921 0.683 CB 1.574 64 residues pruned to eliminate duplicates Z: 40 42.468 2.275 0.935 0.656 0.923 0.667 CB 1.447 40 residues pruned to eliminate duplicates Z: 23 31.468 2.378 0.852 0.505 0.909 0.591 CB 1.667 23 residues pruned to eliminate duplicates Z: 49 53.659 2.463 0.891 0.547 0.938 0.604 CB 1.694 49 residues pruned to eliminate duplicates Z: 76 62.892 2.392 0.847 0.578 0.920 0.600 CB 1.658 76 residues pruned to eliminate duplicates Z: 23 33.272 2.343 1.125 0.545 0.818 0.591 CB 1.667 23 residues pruned to eliminate duplicates Z: 78 49.037 2.327 0.704 0.537 0.857 0.571 CB 1.585 78 residues pruned to eliminate duplicates Z: 52 45.519 2.270 0.880 0.609 0.902 0.608 CB 1.493 52 residues pruned to eliminate duplicates Z: 24 29.254 2.245 0.904 0.461 0.913 0.522 CB 1.626 24 residues pruned to eliminate duplicates Z: 104 66.373 2.341 0.801 0.592 0.913 0.650 CB 1.556 104 residues pruned to eliminate duplicates Z: 56 50.121 2.341 0.880 0.614 0.891 0.582 CB 1.547 56 residues pruned to eliminate duplicates Z: 79 53.003 2.325 0.684 0.517 0.923 0.551 CB 1.632 79 residues pruned to eliminate duplicates Z: 57 52.971 2.413 0.784 0.554 0.911 0.625 CB 1.712 57 residues pruned to eliminate duplicates Z: 97 64.911 2.390 0.771 0.569 0.906 0.646 CB 1.615 97 residues pruned to eliminate duplicates Z: 70 51.687 2.345 0.804 0.560 0.870 0.623 CB 1.595 70 residues pruned to eliminate duplicates Z: 82 67.015 2.374 0.938 0.595 0.938 0.630 CB 1.576 82 residues pruned to eliminate duplicates Z: 77 56.571 2.376 0.768 0.555 0.882 0.658 CB 1.662 77 residues pruned to eliminate duplicates Z: 56 54.042 2.415 0.880 0.549 0.927 0.618 CB 1.650 56 residues pruned to eliminate duplicates Z: 106 67.690 2.341 0.783 0.607 0.914 0.695 CB 1.564 106 residues pruned to eliminate duplicates Z: 47 49.848 2.420 0.918 0.521 0.935 0.543 CB 1.659 47 residues pruned to eliminate duplicates Z: 103 67.613 2.353 0.817 0.589 0.902 0.637 CB 1.594 103 residues pruned to eliminate duplicates Z: 60 54.339 2.375 0.790 0.575 0.932 0.593 CB 1.662 60 residues pruned to eliminate duplicates Z: 108 65.650 2.293 0.890 0.605 0.879 0.617 CB 1.509 108 residues pruned to eliminate duplicates Z: 56 63.306 2.437 1.185 0.551 0.891 0.564 CB 1.712 56 residues pruned to eliminate duplicates Z: 87 51.875 2.267 0.834 0.496 0.872 0.581 CB 1.550 87 residues pruned to eliminate duplicates Z: 65 47.736 2.300 0.773 0.533 0.891 0.625 CB 1.590 65 residues pruned to eliminate duplicates Z: 60 52.653 2.343 0.924 0.567 0.881 0.661 CB 1.617 60 residues pruned to eliminate duplicates Z: 72 57.632 2.331 0.901 0.571 0.915 0.577 CB 1.574 72 residues pruned to eliminate duplicates Z: 60 53.108 2.348 0.857 0.573 0.898 0.593 CB 1.646 60 residues pruned to eliminate duplicates Z: 75 57.591 2.373 0.854 0.559 0.892 0.581 CB 1.611 75 residues pruned to eliminate duplicates Z: 64 53.065 2.403 0.924 0.499 0.873 0.540 CB 1.658 64 residues pruned to eliminate duplicates Z: 74 61.891 2.393 0.954 0.550 0.904 0.589 CB 1.632 74 residues pruned to eliminate duplicates Z: 44 49.017 2.383 1.111 0.525 0.860 0.581 CB 1.684 44 residues pruned to eliminate duplicates Z: 86 55.439 2.314 0.859 0.509 0.871 0.576 CB 1.592 86 residues pruned to eliminate duplicates Z: 38 50.281 2.405 1.176 0.544 0.919 0.622 CB 1.646 38 residues pruned to eliminate duplicates Z: 102 62.070 2.310 0.878 0.548 0.891 0.564 CB 1.525 102 residues pruned to eliminate duplicates Z: 41 44.628 2.343 1.129 0.530 0.950 0.550 CB 1.446 41 residues pruned to eliminate duplicates Z: 38 49.883 2.382 1.200 0.530 0.919 0.649 CB 1.653 38 residues pruned to eliminate duplicates Z: 58 55.658 2.356 0.914 0.574 0.947 0.614 CB 1.606 58 residues pruned to eliminate duplicates Z: 57 56.846 2.396 1.065 0.528 0.929 0.607 CB 1.609 57 residues pruned to eliminate duplicates Z: 85 52.098 2.280 0.811 0.491 0.893 0.536 CB 1.555 85 residues pruned to eliminate duplicates Z: 73 45.594 2.275 0.790 0.504 0.861 0.597 CB 1.526 73 residues pruned to eliminate duplicates Z: 57 51.387 2.357 0.872 0.562 0.929 0.696 CB 1.578 57 residues pruned to eliminate duplicates Z: 104 70.853 2.352 0.905 0.595 0.903 0.650 CB 1.575 104 residues pruned to eliminate duplicates Z: 105 74.124 2.349 0.966 0.612 0.913 0.644 CB 1.550 105 residues pruned to eliminate duplicates Z: 38 51.505 2.388 1.212 0.545 0.946 0.649 CB 1.621 38 residues pruned to eliminate duplicates Z: 27 29.693 2.251 0.585 0.596 0.962 0.654 CB 1.548 27 residues pruned to eliminate duplicates Z: 102 73.636 2.354 1.008 0.607 0.891 0.644 CB 1.572 102 residues pruned to eliminate duplicates Z: 72 50.183 2.300 0.857 0.485 0.930 0.577 CB 1.523 72 residues pruned to eliminate duplicates Z: 72 47.486 2.294 0.810 0.540 0.859 0.620 CB 1.519 72 residues pruned to eliminate duplicates Z: 80 59.134 2.351 0.895 0.564 0.886 0.633 CB 1.584 80 residues pruned to eliminate duplicates Z: 61 50.440 2.343 0.798 0.572 0.933 0.633 CB 1.545 61 residues pruned to eliminate duplicates Z: 58 51.782 2.347 0.903 0.563 0.912 0.667 CB 1.584 58 residues pruned to eliminate duplicates Z: 41 25.369 2.105 0.655 0.504 0.800 0.675 CB 1.434 41 residues pruned to eliminate duplicates Z: 80 60.919 2.329 0.943 0.570 0.899 0.684 CB 1.575 80 residues pruned to eliminate duplicates Z: 23 22.299 2.097 0.617 0.568 0.909 0.727 CB 1.445 23 residues pruned to eliminate duplicates Z: 23 22.087 2.094 0.389 0.618 0.955 0.682 CB 1.517 23 residues pruned to eliminate duplicates Z: 43 30.119 2.109 0.686 0.511 0.881 0.667 CB 1.467 43 residues pruned to eliminate duplicates Z: 22 25.604 2.173 0.601 0.681 0.905 0.667 CB 1.503 22 residues pruned to eliminate duplicates Z: 50 32.385 2.137 0.843 0.535 0.816 0.571 CB 1.391 50 residues pruned to eliminate duplicates Z: 21 20.507 2.157 0.456 0.632 0.900 0.800 CB 1.434 21 residues pruned to eliminate duplicates Z: 22 27.656 2.155 0.743 0.636 0.952 0.619 CB 1.485 22 residues pruned to eliminate duplicates Z: 39 32.372 2.190 0.808 0.525 0.842 0.632 CB 1.536 39 residues pruned to eliminate duplicates Z: 24 24.439 2.094 0.665 0.590 0.913 0.522 CB 1.468 24 residues pruned to eliminate duplicates Z: 76 65.828 2.369 1.065 0.560 0.920 0.653 CB 1.593 76 residues pruned to eliminate duplicates Z: 31 36.670 2.184 0.886 0.637 0.967 0.733 CB 1.479 31 residues pruned to eliminate duplicates Z: 26 24.134 2.062 0.658 0.665 0.920 0.560 CB 1.317 26 residues pruned to eliminate duplicates Z: 69 39.943 2.060 0.823 0.572 0.868 0.441 CB 1.387 69 residues pruned to eliminate duplicates Z: 68 52.129 2.248 1.034 0.556 0.910 0.627 CB 1.449 68 residues pruned to eliminate duplicates Z: 25 27.592 2.071 0.784 0.638 0.917 0.792 CB 1.461 25 residues pruned to eliminate duplicates Z: 48 36.405 2.196 0.834 0.504 0.915 0.723 CB 1.435 48 residues pruned to eliminate duplicates Z: 42 35.622 2.127 0.903 0.500 0.927 0.683 CB 1.483 42 residues pruned to eliminate duplicates Z: 22 30.566 2.136 0.814 0.688 1.000 0.905 CB 1.449 22 residues pruned to eliminate duplicates Z: 26 24.475 2.072 0.676 0.602 0.960 0.760 CB 1.333 26 residues pruned to eliminate duplicates Z: 57 34.105 2.128 0.758 0.498 0.875 0.536 CB 1.395 57 residues pruned to eliminate duplicates Z: 76 53.727 2.267 0.965 0.537 0.920 0.613 CB 1.459 76 residues pruned to eliminate duplicates Z: 43 29.936 2.047 0.744 0.479 0.905 0.595 CB 1.462 38 residues pruned to eliminate duplicates Z: 6 4.998 1.854 0.737 0.172 0.800 0.400 CB 1.291 6 residues pruned to eliminate duplicates Z: 22 20.149 2.135 0.872 0.382 0.857 0.333 CB 1.455 22 residues pruned to eliminate duplicates Z: 20 20.335 2.134 1.034 0.308 0.842 0.526 CB 1.581 20 residues pruned to eliminate duplicates Z: 23 24.849 2.172 0.984 0.403 0.864 0.545 CB 1.576 23 residues pruned to eliminate duplicates Z: 18 19.396 2.162 1.064 0.323 0.824 0.529 CB 1.555 18 residues pruned to eliminate duplicates Z: 30 20.741 2.044 0.871 0.460 0.828 0.552 CB 1.268 30 residues pruned to eliminate duplicates Z: 83 58.527 2.289 0.994 0.541 0.927 0.659 CB 1.467 83 residues pruned to eliminate duplicates Z: 16 23.008 2.307 0.986 0.378 0.867 0.467 CB 1.705 16 residues pruned to eliminate duplicates Z: 40 34.595 2.178 0.807 0.492 0.923 0.615 CB 1.537 40 residues pruned to eliminate duplicates Z: 45 38.416 2.205 0.878 0.526 0.909 0.659 CB 1.499 45 residues pruned to eliminate duplicates Z: 52 35.822 2.189 0.855 0.484 0.843 0.608 CB 1.489 52 residues pruned to eliminate duplicates Z: 9 8.102 1.903 0.981 0.446 0.625 0.375 CB 1.285 255 residues left after pruning, divided into chains as follows: A: 125 B: 7 C: 123 CC for partial structure against native data = 41.06 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.614, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.736, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.765, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.770, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.776, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.778, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.781, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1659 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 331 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 107 68.441 2.347 0.818 0.627 0.896 0.623 CB 1.543 B: 112 67.094 2.209 0.846 0.645 0.919 0.613 CB 1.485 C: 38 44.713 2.339 1.128 0.531 0.919 0.622 CB 1.559 38 residues pruned to eliminate duplicates D: 38 42.693 2.424 0.858 0.566 0.892 0.649 CB 1.639 38 residues pruned to eliminate duplicates E: 76 60.076 2.401 0.798 0.559 0.920 0.533 CB 1.650 76 residues pruned to eliminate duplicates F: 40 38.806 2.096 0.913 0.709 0.923 0.564 CB 1.389 41 residues pruned to eliminate duplicates G: 42 33.219 2.119 0.845 0.512 0.854 0.683 CB 1.536 24 residues pruned to eliminate duplicates H: 15 22.311 2.311 1.163 0.336 0.857 0.571 CB 1.665 16 residues pruned to eliminate duplicates I: 95 60.109 2.316 0.985 0.523 0.830 0.638 CB 1.589 95 residues pruned to eliminate duplicates J: 15 34.591 2.220 0.819 0.924 1.000 1.000 CB 1.607 15 residues pruned to eliminate duplicates K: 9 20.465 2.089 1.321 0.605 0.875 0.875 CB 1.543 9 residues pruned to eliminate duplicates L: 57 52.907 2.411 0.898 0.532 0.911 0.554 CB 1.643 57 residues pruned to eliminate duplicates M: 77 56.669 2.380 0.744 0.575 0.882 0.658 CB 1.653 77 residues pruned to eliminate duplicates N: 10 28.953 2.212 1.129 0.881 0.889 0.444 CA 1.669 10 residues pruned to eliminate duplicates O: 36 27.563 2.069 0.635 0.542 0.914 0.714 CB 1.445 36 residues pruned to eliminate duplicates P: 20 31.432 2.186 1.001 0.887 0.947 0.789 CB 1.255 20 residues pruned to eliminate duplicates Q: 19 33.554 2.112 1.051 0.860 1.000 0.889 CB 1.343 19 residues pruned to eliminate duplicates R: 26 38.026 2.286 1.054 0.788 0.920 0.880 CB 1.367 26 residues pruned to eliminate duplicates S: 10 23.471 2.282 0.620 0.903 1.000 0.778 CB 1.508 10 residues pruned to eliminate duplicates T: 21 27.490 2.073 0.794 0.882 1.000 0.850 CB 1.196 22 residues pruned to eliminate duplicates U: 26 22.542 2.071 1.164 0.312 0.840 0.440 CB 1.475 18 residues pruned to eliminate duplicates V: 19 23.389 2.216 0.345 0.618 1.000 0.778 CB 1.655 19 residues pruned to eliminate duplicates W: 16 37.305 2.141 1.089 0.895 1.000 0.867 CA 1.543 16 residues pruned to eliminate duplicates X: 10 24.331 2.200 1.205 0.878 0.778 0.667 CA 1.559 10 residues pruned to eliminate duplicates Y: 76 62.453 2.380 0.952 0.572 0.920 0.667 CB 1.574 76 residues pruned to eliminate duplicates Z: 21 28.336 1.956 0.802 0.901 1.000 0.800 CB 1.283 21 residues pruned to eliminate duplicates Z: 35 39.618 2.354 0.911 0.634 0.882 0.735 CB 1.509 35 residues pruned to eliminate duplicates Z: 78 49.628 2.319 0.710 0.547 0.831 0.623 CB 1.638 78 residues pruned to eliminate duplicates Z: 16 35.513 2.169 1.071 0.875 1.000 0.800 CA 1.484 16 residues pruned to eliminate duplicates Z: 20 32.130 2.022 0.890 0.910 1.000 0.737 CB 1.368 20 residues pruned to eliminate duplicates Z: 9 21.071 2.233 0.597 0.862 1.000 0.875 CA 1.534 9 residues pruned to eliminate duplicates Z: 74 62.653 2.399 0.839 0.542 0.945 0.616 CB 1.688 74 residues pruned to eliminate duplicates Z: 22 30.993 1.970 0.865 0.907 1.000 0.762 CB 1.308 21 residues pruned to eliminate duplicates Z: 11 25.399 2.215 0.578 0.895 1.000 0.900 CA 1.647 11 residues pruned to eliminate duplicates Z: 13 23.404 2.026 0.522 0.919 1.000 0.833 CA 1.544 13 residues pruned to eliminate duplicates Z: 11 25.413 2.295 0.893 0.814 1.000 0.800 CB 1.408 11 residues pruned to eliminate duplicates Z: 11 34.770 2.185 1.216 0.932 1.000 0.800 CA 1.586 11 residues pruned to eliminate duplicates Z: 14 39.008 2.264 1.110 0.932 1.000 0.923 CB 1.582 14 residues pruned to eliminate duplicates Z: 18 36.092 2.229 1.211 0.872 1.000 0.706 CB 1.295 18 residues pruned to eliminate duplicates Z: 12 17.836 2.107 0.126 0.930 1.000 0.818 CA 1.586 12 residues pruned to eliminate duplicates Z: 75 63.685 2.409 0.951 0.564 0.905 0.622 CB 1.635 75 residues pruned to eliminate duplicates Z: 11 12.837 2.187 0.830 0.371 0.800 0.600 CB 1.456 11 residues pruned to eliminate duplicates Z: 15 12.226 2.079 0.624 0.378 0.786 0.571 CB 1.402 15 residues pruned to eliminate duplicates Z: 25 21.584 2.143 0.834 0.418 0.833 0.500 CB 1.465 25 residues pruned to eliminate duplicates Z: 13 18.121 1.988 0.217 0.923 1.000 0.750 CA 1.520 13 residues pruned to eliminate duplicates Z: 22 29.030 1.966 0.750 0.905 1.000 0.714 CB 1.311 22 residues pruned to eliminate duplicates Z: 8 22.746 2.345 0.766 0.894 0.857 0.857 CA 1.738 8 residues pruned to eliminate duplicates Z: 19 31.712 2.044 0.952 0.957 1.000 0.611 CB 1.286 19 residues pruned to eliminate duplicates Z: 11 18.376 2.083 0.309 0.916 1.000 1.000 CA 1.506 11 residues pruned to eliminate duplicates Z: 52 29.353 2.146 0.635 0.498 0.863 0.510 CB 1.361 52 residues pruned to eliminate duplicates Z: 23 43.370 2.338 1.232 0.749 0.955 0.773 CB 1.486 23 residues pruned to eliminate duplicates Z: 100 57.692 2.191 0.838 0.541 0.949 0.626 CB 1.457 84 residues pruned to eliminate duplicates Z: 10 21.917 2.090 0.882 0.891 0.889 0.667 CB 1.502 10 residues pruned to eliminate duplicates Z: 85 50.557 2.222 0.711 0.533 0.905 0.655 CB 1.553 85 residues pruned to eliminate duplicates Z: 27 30.941 2.340 0.869 0.441 0.846 0.654 CB 1.743 27 residues pruned to eliminate duplicates Z: 12 24.013 2.117 0.972 0.841 0.909 0.727 CA 1.422 12 residues pruned to eliminate duplicates Z: 10 35.098 2.393 1.133 0.915 1.000 0.778 CB 1.620 10 residues pruned to eliminate duplicates Z: 64 41.262 2.226 0.783 0.531 0.873 0.667 CB 1.456 64 residues pruned to eliminate duplicates Z: 75 43.826 2.219 0.691 0.534 0.892 0.622 CB 1.472 75 residues pruned to eliminate duplicates Z: 30 41.308 2.228 1.114 0.762 0.966 0.690 CB 1.336 30 residues pruned to eliminate duplicates Z: 82 50.368 2.247 0.757 0.556 0.901 0.630 CB 1.489 82 residues pruned to eliminate duplicates Z: 24 22.575 2.099 0.431 0.616 0.870 0.696 CB 1.614 24 residues pruned to eliminate duplicates Z: 27 17.562 1.961 0.698 0.407 0.846 0.615 CB 1.348 27 residues pruned to eliminate duplicates Z: 11 24.563 2.186 0.741 0.912 0.900 0.800 CB 1.607 11 residues pruned to eliminate duplicates Z: 13 18.349 1.955 0.463 0.803 0.917 0.667 CB 1.551 13 residues pruned to eliminate duplicates Z: 61 57.848 2.370 0.903 0.592 0.917 0.667 CB 1.655 61 residues pruned to eliminate duplicates Z: 13 21.472 2.010 0.447 0.913 1.000 0.917 CA 1.509 13 residues pruned to eliminate duplicates Z: 55 37.634 2.096 0.715 0.569 0.870 0.556 CB 1.531 55 residues pruned to eliminate duplicates Z: 39 49.042 2.342 0.996 0.588 0.947 0.684 CB 1.652 39 residues pruned to eliminate duplicates Z: 20 27.611 1.992 0.668 0.894 1.000 0.789 CB 1.368 20 residues pruned to eliminate duplicates Z: 76 44.284 2.140 0.709 0.552 0.893 0.613 CB 1.488 76 residues pruned to eliminate duplicates Z: 61 51.995 2.301 0.784 0.615 0.950 0.733 CB 1.544 61 residues pruned to eliminate duplicates Z: 16 29.932 2.202 0.857 0.900 0.933 0.933 CB 1.447 16 residues pruned to eliminate duplicates Z: 60 52.566 2.355 0.873 0.559 0.932 0.644 CB 1.571 60 residues pruned to eliminate duplicates Z: 21 20.221 2.128 0.666 0.519 0.850 0.500 CB 1.473 21 residues pruned to eliminate duplicates Z: 13 13.658 1.828 0.412 0.905 0.917 0.833 CA 1.186 13 residues pruned to eliminate duplicates Z: 27 19.698 2.041 0.395 0.584 0.808 0.538 CB 1.550 27 residues pruned to eliminate duplicates Z: 9 8.224 1.677 0.347 0.479 1.000 0.750 CA 1.314 Z: 46 29.643 2.026 0.687 0.542 0.933 0.533 CB 1.329 46 residues pruned to eliminate duplicates Z: 22 31.390 1.973 0.901 0.907 1.000 0.381 CB 1.299 22 residues pruned to eliminate duplicates Z: 21 41.708 2.377 1.011 0.773 0.950 0.800 CB 1.613 21 residues pruned to eliminate duplicates Z: 16 25.705 2.286 0.899 0.549 0.867 0.667 CA 1.683 16 residues pruned to eliminate duplicates Z: 29 34.698 2.055 0.926 0.822 0.929 0.500 CB 1.350 29 residues pruned to eliminate duplicates Z: 64 56.792 2.385 0.797 0.588 0.905 0.667 CB 1.696 64 residues pruned to eliminate duplicates Z: 23 15.676 1.999 0.533 0.479 0.864 0.636 CB 1.290 23 residues pruned to eliminate duplicates Z: 20 31.508 2.012 1.016 0.914 0.947 0.526 CB 1.330 20 residues pruned to eliminate duplicates Z: 27 22.534 2.095 0.808 0.461 0.846 0.500 CB 1.434 27 residues pruned to eliminate duplicates Z: 9 7.508 1.686 0.231 0.630 0.875 0.750 CB 1.294 9 residues pruned to eliminate duplicates Z: 13 17.010 1.974 0.258 0.929 0.917 0.667 CA 1.509 13 residues pruned to eliminate duplicates Z: 9 7.778 1.695 0.534 0.614 0.750 0.625 CB 1.265 9 residues pruned to eliminate duplicates Z: 21 30.049 1.984 0.738 0.911 1.000 0.850 CB 1.381 21 residues pruned to eliminate duplicates Z: 26 20.147 2.076 0.699 0.495 0.840 0.600 CB 1.366 26 residues pruned to eliminate duplicates Z: 41 38.326 2.116 0.864 0.706 0.900 0.650 CB 1.416 41 residues pruned to eliminate duplicates Z: 8 4.660 1.747 0.810 0.482 0.857 0.571 CB 0.662 Z: 21 14.793 1.849 0.721 0.349 0.850 0.450 CA 1.440 21 residues pruned to eliminate duplicates Z: 14 35.659 2.188 1.337 0.928 1.000 0.846 CB 1.355 14 residues pruned to eliminate duplicates Z: 6 6.686 1.624 0.604 0.736 1.000 0.400 N 0.929 6 residues pruned to eliminate duplicates Z: 8 14.004 1.756 1.019 0.833 0.857 0.857 CA 1.306 8 residues pruned to eliminate duplicates Z: 6 5.307 1.597 0.688 0.709 0.800 0.600 N 0.911 6 residues pruned to eliminate duplicates Z: 8 7.831 1.884 0.717 0.692 0.571 0.429 CB 1.343 8 residues pruned to eliminate duplicates Z: 6 5.992 1.761 0.255 0.736 0.800 0.800 CA 1.226 6 residues pruned to eliminate duplicates Z: 14 37.200 2.385 0.918 0.948 1.000 1.000 CB 1.557 14 residues pruned to eliminate duplicates Z: 7 15.280 2.044 0.798 0.808 1.000 0.333 CB 1.297 7 residues pruned to eliminate duplicates Z: 42 49.008 2.357 1.087 0.539 0.902 0.463 CB 1.660 42 residues pruned to eliminate duplicates Z: 58 38.986 2.136 0.799 0.465 0.912 0.579 CB 1.526 48 residues pruned to eliminate duplicates Z: 18 16.246 1.993 1.026 0.414 0.824 0.412 CB 1.296 18 residues pruned to eliminate duplicates Z: 53 38.608 2.053 0.833 0.647 0.885 0.558 CB 1.402 53 residues pruned to eliminate duplicates Z: 10 3.760 1.833 0.310 0.324 0.556 0.333 CB 1.139 10 residues pruned to eliminate duplicates Z: 13 17.421 1.850 0.389 0.923 1.000 0.833 CA 1.375 13 residues pruned to eliminate duplicates Z: 12 4.258 1.758 -0.055 0.332 0.636 0.364 CB 1.459 12 residues pruned to eliminate duplicates Z: 12 12.975 1.839 0.440 0.925 0.909 0.636 CB 1.140 12 residues pruned to eliminate duplicates Z: 24 21.401 2.164 0.743 0.492 0.870 0.609 CB 1.372 24 residues pruned to eliminate duplicates Z: 11 7.946 1.873 0.730 0.320 0.700 0.500 CB 1.351 11 residues pruned to eliminate duplicates Z: 11 22.428 2.237 0.691 0.834 1.000 0.700 CB 1.405 11 residues pruned to eliminate duplicates Z: 9 23.170 2.344 0.732 0.732 1.000 1.000 CB 1.637 9 residues pruned to eliminate duplicates Z: 9 9.360 1.725 0.545 0.605 0.875 0.500 CB 1.285 9 residues pruned to eliminate duplicates Z: 6 7.807 1.848 0.456 0.649 1.000 0.800 CA 1.130 6 residues pruned to eliminate duplicates Z: 7 8.600 1.969 0.506 0.648 1.000 0.833 N 1.032 Z: 8 8.917 1.480 1.227 0.577 0.857 0.571 CB 1.108 Z: 13 20.801 2.025 0.612 0.872 0.833 0.417 CB 1.608 13 residues pruned to eliminate duplicates Z: 17 24.458 2.037 0.429 0.950 1.000 1.000 CB 1.450 17 residues pruned to eliminate duplicates Z: 8 11.902 2.353 0.505 0.380 0.857 0.571 CB 1.684 8 residues pruned to eliminate duplicates Z: 7 9.289 1.829 0.561 0.477 1.000 0.500 CA 1.360 7 residues pruned to eliminate duplicates Z: 26 25.307 2.256 0.781 0.522 0.840 0.520 CB 1.468 26 residues pruned to eliminate duplicates Z: 46 58.957 2.461 1.161 0.576 0.933 0.622 CB 1.646 46 residues pruned to eliminate duplicates Z: 21 35.294 1.968 1.089 0.915 1.000 0.650 CB 1.357 21 residues pruned to eliminate duplicates Z: 13 14.796 1.774 0.319 0.907 1.000 0.750 CA 1.297 13 residues pruned to eliminate duplicates Z: 57 47.787 2.228 0.915 0.579 0.929 0.643 CB 1.494 57 residues pruned to eliminate duplicates Z: 9 4.622 1.734 0.403 0.428 0.750 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 76 51.094 2.363 0.711 0.501 0.920 0.613 CB 1.585 76 residues pruned to eliminate duplicates Z: 8 14.893 1.949 1.043 0.708 0.857 0.857 CA 1.365 8 residues pruned to eliminate duplicates Z: 14 14.245 1.768 0.364 0.849 0.923 0.692 CA 1.315 14 residues pruned to eliminate duplicates Z: 7 2.718 1.773 0.628 0.464 0.667 0.667 N 0.599 7 residues pruned to eliminate duplicates Z: 6 10.310 1.980 0.823 0.753 1.000 0.800 CB 1.019 8 residues pruned to eliminate duplicates Z: 19 26.267 2.032 0.568 0.927 1.000 0.722 CB 1.362 19 residues pruned to eliminate duplicates Z: 36 34.163 2.099 0.882 0.645 0.914 0.686 CB 1.395 36 residues pruned to eliminate duplicates Z: 106 70.179 2.335 0.802 0.606 0.924 0.648 CB 1.593 105 residues pruned to eliminate duplicates Z: 7 7.383 1.775 0.117 0.730 1.000 0.500 CB 1.237 7 residues pruned to eliminate duplicates Z: 8 4.589 1.539 0.153 0.718 0.857 0.571 CB 0.936 8 residues pruned to eliminate duplicates Z: 13 13.512 1.791 0.296 0.857 1.000 0.917 CB 1.239 13 residues pruned to eliminate duplicates Z: 21 14.695 2.016 0.326 0.550 0.850 0.650 CB 1.377 21 residues pruned to eliminate duplicates Z: 13 15.710 1.919 1.041 0.509 0.833 0.667 CB 1.377 13 residues pruned to eliminate duplicates Z: 8 5.098 1.375 0.492 0.447 1.000 0.714 CB 0.992 Z: 8 4.825 1.387 0.676 0.489 0.714 0.714 CB 1.110 7 residues pruned to eliminate duplicates Z: 13 11.394 1.832 1.047 0.478 0.750 0.583 CB 1.196 19 residues pruned to eliminate duplicates Z: 57 42.509 2.251 0.816 0.493 0.893 0.589 CB 1.568 57 residues pruned to eliminate duplicates Z: 80 59.945 2.299 0.954 0.554 0.924 0.671 CB 1.541 80 residues pruned to eliminate duplicates Z: 9 19.215 2.221 0.710 0.880 0.875 0.750 CB 1.481 9 residues pruned to eliminate duplicates Z: 48 45.262 2.285 1.020 0.515 0.915 0.660 CB 1.541 48 residues pruned to eliminate duplicates Z: 6 12.828 2.048 0.842 0.734 0.800 0.400 CA 1.541 6 residues pruned to eliminate duplicates Z: 8 11.547 1.914 1.060 0.696 0.714 0.429 CB 1.295 8 residues pruned to eliminate duplicates Z: 11 19.414 2.024 1.013 0.538 0.900 0.900 CA 1.612 11 residues pruned to eliminate duplicates Z: 7 3.711 1.796 -0.157 0.750 0.833 0.667 N 0.961 Z: 6 3.934 1.499 0.628 0.583 1.000 0.600 CB 0.666 Z: 56 63.541 2.430 1.177 0.581 0.909 0.636 CB 1.648 55 residues pruned to eliminate duplicates Z: 38 45.782 2.381 1.141 0.525 0.865 0.676 CB 1.665 38 residues pruned to eliminate duplicates Z: 117 63.148 2.291 0.707 0.531 0.897 0.595 CB 1.622 207 residues pruned to eliminate duplicates Z: 15 40.649 2.249 1.060 0.910 1.000 0.929 CB 1.663 Z: 36 28.551 2.042 0.692 0.643 0.886 0.771 CB 1.379 Z: 98 59.794 2.218 0.910 0.552 0.918 0.608 CB 1.485 134 residues pruned to eliminate duplicates Z: 65 56.141 2.384 0.907 0.540 0.906 0.594 CB 1.638 65 residues pruned to eliminate duplicates Z: 77 45.408 2.227 0.652 0.581 0.895 0.632 CB 1.464 77 residues pruned to eliminate duplicates Z: 19 19.610 2.076 0.572 0.544 0.889 0.611 CB 1.526 19 residues pruned to eliminate duplicates Z: 9 3.825 1.593 0.164 0.301 0.750 0.375 CB 1.215 Z: 9 3.799 1.797 -0.043 0.473 0.875 0.500 CB 0.917 Z: 47 33.531 2.097 0.801 0.490 0.870 0.543 CB 1.521 47 residues pruned to eliminate duplicates Z: 31 33.437 2.021 0.983 0.773 0.900 0.600 CB 1.330 31 residues pruned to eliminate duplicates Z: 11 18.302 2.010 0.522 0.904 0.900 0.800 CA 1.497 11 residues pruned to eliminate duplicates Z: 64 52.114 2.321 0.845 0.557 0.921 0.683 CB 1.576 64 residues pruned to eliminate duplicates Z: 28 20.170 1.999 0.452 0.609 0.815 0.630 CB 1.480 28 residues pruned to eliminate duplicates Z: 8 9.374 1.723 0.495 0.686 0.857 0.857 CB 1.353 8 residues pruned to eliminate duplicates Z: 11 11.568 1.928 0.051 0.916 1.000 1.000 CB 1.275 Z: 9 11.166 1.910 0.688 0.513 0.875 0.750 N 1.381 9 residues pruned to eliminate duplicates Z: 31 36.816 2.295 1.046 0.599 0.867 0.567 CB 1.504 31 residues pruned to eliminate duplicates Z: 6 7.120 1.611 0.929 0.637 0.800 0.800 CB 1.126 9 residues pruned to eliminate duplicates Z: 15 37.820 2.236 0.987 0.922 1.000 1.000 CA 1.600 15 residues pruned to eliminate duplicates Z: 42 30.447 2.202 0.673 0.536 0.878 0.707 CB 1.418 53 residues pruned to eliminate duplicates Z: 8 7.369 1.606 0.252 0.717 0.857 0.714 CB 1.328 8 residues pruned to eliminate duplicates Z: 10 7.894 1.580 0.870 0.532 0.778 0.556 CB 1.109 Z: 6 7.301 1.909 0.379 0.542 1.000 0.600 CA 1.191 6 residues pruned to eliminate duplicates Z: 24 22.908 2.080 0.426 0.666 0.957 0.609 CB 1.443 Z: 10 22.642 2.110 0.949 0.663 1.000 0.667 CA 1.578 10 residues pruned to eliminate duplicates Z: 61 40.549 2.181 0.662 0.578 0.883 0.550 CB 1.516 85 residues pruned to eliminate duplicates Z: 7 11.466 1.826 1.001 0.629 1.000 0.333 CB 1.135 8 residues pruned to eliminate duplicates Z: 17 13.771 1.945 0.876 0.481 0.750 0.375 CB 1.282 5 residues pruned to eliminate duplicates Z: 14 15.101 2.116 0.646 0.518 0.846 0.538 CB 1.396 14 residues pruned to eliminate duplicates Z: 6 6.571 1.825 0.568 0.284 1.000 0.400 CA 1.310 6 residues pruned to eliminate duplicates Z: 54 43.124 2.275 0.741 0.513 0.962 0.566 CB 1.534 54 residues pruned to eliminate duplicates Z: 60 43.787 2.213 0.696 0.606 0.915 0.661 CB 1.501 60 residues pruned to eliminate duplicates Z: 48 38.306 2.195 0.836 0.518 0.915 0.511 CB 1.488 48 residues pruned to eliminate duplicates Z: 20 16.689 2.039 0.673 0.456 0.895 0.789 CB 1.313 20 residues pruned to eliminate duplicates Z: 12 20.950 2.142 0.782 0.627 0.909 0.818 CA 1.616 Z: 10 10.903 1.975 0.553 0.470 0.889 0.778 CB 1.374 10 residues pruned to eliminate duplicates Z: 8 6.959 1.896 -0.057 0.631 0.857 0.571 CB 1.517 Z: 12 20.096 2.168 0.709 0.548 0.909 0.818 CA 1.715 12 residues pruned to eliminate duplicates Z: 20 24.952 2.185 1.146 0.587 0.895 0.632 CB 1.256 20 residues pruned to eliminate duplicates Z: 12 13.371 1.882 0.633 0.914 0.909 0.545 CB 1.021 Z: 8 4.263 1.336 0.586 0.441 0.857 0.571 CB 0.943 6 residues pruned to eliminate duplicates Z: 16 14.339 1.738 0.569 0.560 0.933 0.600 CB 1.372 25 residues pruned to eliminate duplicates Z: 20 24.122 2.171 0.795 0.504 0.842 0.789 CA 1.679 20 residues pruned to eliminate duplicates Z: 21 30.398 2.065 0.887 0.841 1.000 0.800 CB 1.301 21 residues pruned to eliminate duplicates Z: 23 18.080 2.080 0.719 0.418 0.773 0.636 CB 1.520 23 residues pruned to eliminate duplicates Z: 23 24.329 1.958 0.797 0.620 0.955 0.727 CB 1.379 19 residues pruned to eliminate duplicates Z: 21 28.637 1.995 0.688 0.898 1.000 0.750 CB 1.360 21 residues pruned to eliminate duplicates Z: 97 53.797 2.187 0.773 0.522 0.917 0.594 CB 1.512 97 residues pruned to eliminate duplicates Z: 6 7.763 2.055 1.009 0.708 1.000 0.800 CB 0.696 6 1.741 1.716 -0.390 0.602 0.800 0.400 CB 0.844 ? Z: 8 13.235 1.784 0.487 0.813 1.000 0.857 CB 1.436 Z: 14 18.717 2.013 0.646 0.554 1.000 0.615 CB 1.487 14 residues pruned to eliminate duplicates Z: 15 26.994 2.253 0.868 0.844 0.929 0.786 CB 1.373 15 residues pruned to eliminate duplicates Z: 6 3.004 1.805 -0.404 0.710 1.000 0.600 CB 1.032 8 residues pruned to eliminate duplicates Z: 35 39.028 2.350 0.859 0.504 0.941 0.559 CB 1.621 35 residues pruned to eliminate duplicates Z: 7 8.500 1.774 0.214 0.651 1.000 0.833 CB 1.399 7 residues pruned to eliminate duplicates Z: 7 16.391 2.008 0.819 0.760 1.000 1.000 CA 1.453 7 residues pruned to eliminate duplicates Z: 30 16.557 1.982 0.334 0.494 0.724 0.586 CB 1.615 30 residues pruned to eliminate duplicates Z: 20 17.475 1.904 0.406 0.894 0.947 0.421 CB 1.134 20 residues pruned to eliminate duplicates Z: 13 16.337 2.205 0.822 0.431 0.833 0.667 CB 1.513 13 residues pruned to eliminate duplicates Z: 7 8.890 1.597 0.621 0.594 1.000 0.833 CA 1.282 8 residues pruned to eliminate duplicates Z: 6 5.647 1.747 0.763 0.596 0.800 0.600 CB 0.935 6 residues pruned to eliminate duplicates Z: 34 40.451 2.275 0.972 0.547 0.970 0.758 CB 1.546 34 residues pruned to eliminate duplicates Z: 45 40.831 2.208 0.855 0.675 0.932 0.705 CB 1.373 60 residues pruned to eliminate duplicates Z: 17 23.320 2.103 1.075 0.493 0.875 0.625 CB 1.538 17 residues pruned to eliminate duplicates Z: 16 15.997 2.086 0.687 0.380 0.933 0.467 CB 1.430 16 residues pruned to eliminate duplicates Z: 74 49.768 2.279 0.881 0.510 0.877 0.575 CB 1.534 74 residues pruned to eliminate duplicates Z: 12 8.663 2.091 0.570 0.326 0.727 0.364 CB 1.326 12 residues pruned to eliminate duplicates Z: 18 6.967 1.493 0.320 0.487 0.824 0.529 CB 1.055 13 residues pruned to eliminate duplicates Z: 10 10.668 1.866 0.785 0.652 0.889 0.444 CB 1.043 5 residues pruned to eliminate duplicates Z: 62 48.645 2.306 0.846 0.563 0.902 0.557 CB 1.526 95 residues pruned to eliminate duplicates Z: 7 6.550 1.664 0.392 0.787 1.000 0.500 CB 0.897 7 residues pruned to eliminate duplicates Z: 7 11.067 1.903 0.501 0.850 0.833 0.667 CA 1.406 Z: 83 54.899 2.231 0.951 0.532 0.890 0.561 CB 1.516 83 residues pruned to eliminate duplicates Z: 12 16.760 1.913 0.543 0.915 0.909 0.727 CB 1.331 Z: 41 28.375 2.100 0.697 0.464 0.875 0.500 CB 1.493 41 residues pruned to eliminate duplicates Z: 12 18.216 2.296 0.675 0.466 0.909 0.545 CB 1.627 12 residues pruned to eliminate duplicates Z: 21 23.986 1.935 0.495 0.897 1.000 0.850 CB 1.327 21 residues pruned to eliminate duplicates Z: 20 29.859 2.165 0.953 0.808 0.947 0.789 CB 1.307 Z: 13 15.782 1.825 0.452 0.899 1.000 0.833 CA 1.229 13 residues pruned to eliminate duplicates Z: 15 5.389 1.656 0.679 0.316 0.714 0.429 CB 0.888 15 residues pruned to eliminate duplicates Z: 6 5.497 1.487 0.292 0.856 1.000 1.000 CB 0.944 6 residues pruned to eliminate duplicates Z: 7 4.113 1.770 0.242 0.368 0.667 0.500 C 1.320 Z: 19 17.913 2.112 0.863 0.380 0.889 0.556 CB 1.371 19 residues pruned to eliminate duplicates Z: 6 2.817 1.747 -0.433 0.638 1.000 0.600 CB 1.118 5 residues pruned to eliminate duplicates Z: 19 26.442 2.196 0.983 0.629 0.833 0.778 CB 1.521 19 residues pruned to eliminate duplicates Z: 20 27.250 2.017 0.717 0.906 0.947 0.842 CB 1.355 20 residues pruned to eliminate duplicates Z: 32 37.400 2.370 0.822 0.652 0.903 0.677 CB 1.494 13 residues pruned to eliminate duplicates Z: 15 23.809 2.185 0.747 0.521 1.000 0.786 CB 1.633 15 residues pruned to eliminate duplicates Z: 21 27.188 2.128 0.842 0.882 0.900 0.750 CB 1.247 21 residues pruned to eliminate duplicates Z: 6 2.780 1.449 0.579 0.344 0.600 0.400 N 1.073 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 27.356 1.973 0.571 0.906 1.000 0.810 CB 1.370 27 residues pruned to eliminate duplicates Z: 21 22.256 1.937 0.412 0.885 1.000 0.850 CB 1.313 21 residues pruned to eliminate duplicates Z: 50 34.496 2.035 0.754 0.611 0.878 0.673 CB 1.416 50 residues pruned to eliminate duplicates Z: 31 37.575 2.085 0.899 0.787 0.933 0.833 CB 1.442 31 residues pruned to eliminate duplicates Z: 32 38.067 2.065 1.012 0.772 0.935 0.710 CB 1.383 32 residues pruned to eliminate duplicates Z: 32 33.700 2.082 0.891 0.780 0.903 0.710 CB 1.330 32 residues pruned to eliminate duplicates Z: 31 40.592 2.101 0.971 0.794 0.967 0.667 CB 1.431 31 residues pruned to eliminate duplicates Z: 32 36.882 2.056 0.888 0.765 0.968 0.742 CB 1.394 32 residues pruned to eliminate duplicates Z: 31 37.363 2.106 0.931 0.792 0.933 0.700 CB 1.391 31 residues pruned to eliminate duplicates Z: 51 41.384 2.131 0.849 0.626 0.900 0.580 CB 1.465 52 residues pruned to eliminate duplicates Z: 17 33.657 2.080 0.907 0.951 1.000 0.688 CB 1.462 17 residues pruned to eliminate duplicates Z: 113 59.421 2.168 0.847 0.574 0.875 0.643 CB 1.492 113 residues pruned to eliminate duplicates Z: 31 40.279 2.098 0.981 0.793 0.967 0.700 CB 1.416 31 residues pruned to eliminate duplicates Z: 31 37.161 2.100 0.940 0.794 0.933 0.567 CB 1.378 31 residues pruned to eliminate duplicates Z: 30 42.146 2.102 1.124 0.798 0.966 0.621 CB 1.398 30 residues pruned to eliminate duplicates Z: 32 40.474 2.062 1.044 0.774 0.968 0.742 CB 1.399 30 residues pruned to eliminate duplicates Z: 21 33.106 1.997 0.980 0.900 1.000 0.600 CB 1.338 21 residues pruned to eliminate duplicates Z: 25 35.503 2.203 1.003 0.760 0.875 0.667 CB 1.490 25 residues pruned to eliminate duplicates Z: 45 40.027 2.106 0.896 0.659 0.909 0.659 CB 1.435 45 residues pruned to eliminate duplicates Z: 30 36.112 2.099 0.946 0.782 0.931 0.586 CB 1.374 30 residues pruned to eliminate duplicates Z: 32 36.191 2.012 1.043 0.761 0.935 0.645 CB 1.340 32 residues pruned to eliminate duplicates Z: 113 64.206 2.187 0.787 0.619 0.929 0.607 CB 1.494 113 residues pruned to eliminate duplicates Z: 30 39.800 2.092 1.002 0.798 0.966 0.621 CB 1.408 30 residues pruned to eliminate duplicates Z: 32 27.738 1.980 0.909 0.581 0.903 0.548 CB 1.350 32 residues pruned to eliminate duplicates Z: 31 39.682 2.092 1.011 0.799 0.967 0.533 CB 1.371 31 residues pruned to eliminate duplicates Z: 24 41.963 2.226 1.100 0.773 0.957 0.652 CB 1.538 24 residues pruned to eliminate duplicates Z: 32 34.127 2.052 0.860 0.768 0.903 0.516 CB 1.402 32 residues pruned to eliminate duplicates Z: 113 63.739 2.200 0.774 0.617 0.920 0.580 CB 1.502 113 residues pruned to eliminate duplicates Z: 31 38.539 2.084 0.999 0.811 0.933 0.500 CB 1.381 31 residues pruned to eliminate duplicates Z: 58 38.332 2.042 0.738 0.589 0.930 0.596 CB 1.413 58 residues pruned to eliminate duplicates Z: 107 69.517 2.266 0.843 0.611 0.943 0.651 CB 1.543 107 residues pruned to eliminate duplicates Z: 43 39.811 2.075 0.900 0.694 0.905 0.714 CB 1.443 43 residues pruned to eliminate duplicates Z: 13 14.892 2.183 0.647 0.411 0.833 0.667 CB 1.576 13 residues pruned to eliminate duplicates Z: 83 51.826 2.278 0.725 0.555 0.927 0.646 CB 1.491 83 residues pruned to eliminate duplicates Z: 85 48.226 2.236 0.714 0.532 0.881 0.595 CB 1.510 85 residues pruned to eliminate duplicates Z: 74 55.543 2.310 0.861 0.576 0.904 0.630 CB 1.553 74 residues pruned to eliminate duplicates Z: 86 50.378 2.227 0.760 0.537 0.894 0.588 CB 1.504 86 residues pruned to eliminate duplicates Z: 22 26.428 2.212 0.958 0.495 0.905 0.571 CB 1.478 22 residues pruned to eliminate duplicates Z: 23 23.157 2.215 0.703 0.493 0.864 0.636 CB 1.526 23 residues pruned to eliminate duplicates Z: 86 54.426 2.252 0.829 0.561 0.894 0.624 CB 1.511 86 residues pruned to eliminate duplicates Z: 31 26.602 2.141 0.901 0.503 0.867 0.500 CB 1.373 31 residues pruned to eliminate duplicates Z: 84 52.711 2.274 0.757 0.561 0.904 0.614 CB 1.511 84 residues pruned to eliminate duplicates Z: 20 16.830 2.088 0.704 0.475 0.789 0.632 CB 1.410 20 residues pruned to eliminate duplicates Z: 74 52.569 2.288 0.739 0.569 0.932 0.658 CB 1.553 74 residues pruned to eliminate duplicates Z: 83 51.905 2.276 0.820 0.573 0.866 0.573 CB 1.489 83 residues pruned to eliminate duplicates Z: 83 54.830 2.280 0.791 0.573 0.902 0.598 CB 1.531 83 residues pruned to eliminate duplicates Z: 113 64.973 2.221 0.813 0.647 0.893 0.652 CB 1.489 113 residues pruned to eliminate duplicates Z: 77 42.021 2.172 0.657 0.538 0.882 0.618 CB 1.463 77 residues pruned to eliminate duplicates Z: 71 49.959 2.235 0.698 0.571 0.929 0.671 CB 1.581 71 residues pruned to eliminate duplicates Z: 83 49.966 2.257 0.740 0.575 0.878 0.598 CB 1.488 83 residues pruned to eliminate duplicates Z: 59 49.827 2.300 0.899 0.540 0.914 0.569 CB 1.577 59 residues pruned to eliminate duplicates Z: 89 57.116 2.228 0.796 0.547 0.943 0.625 CB 1.541 89 residues pruned to eliminate duplicates Z: 75 49.292 2.241 0.773 0.568 0.892 0.595 CB 1.514 75 residues pruned to eliminate duplicates Z: 82 56.051 2.288 0.766 0.574 0.938 0.691 CB 1.530 82 residues pruned to eliminate duplicates Z: 83 54.102 2.265 0.751 0.576 0.915 0.573 CB 1.531 83 residues pruned to eliminate duplicates Z: 84 53.217 2.253 0.830 0.558 0.892 0.566 CB 1.503 84 residues pruned to eliminate duplicates Z: 86 50.431 2.251 0.669 0.564 0.894 0.612 CB 1.530 86 residues pruned to eliminate duplicates Z: 71 49.705 2.272 0.731 0.588 0.900 0.571 CB 1.543 71 residues pruned to eliminate duplicates Z: 75 50.184 2.249 0.754 0.571 0.892 0.608 CB 1.548 75 residues pruned to eliminate duplicates Z: 74 50.725 2.232 0.828 0.567 0.932 0.562 CB 1.464 74 residues pruned to eliminate duplicates Z: 64 50.719 2.273 0.853 0.587 0.905 0.603 CB 1.543 64 residues pruned to eliminate duplicates Z: 66 47.689 2.264 0.744 0.581 0.892 0.569 CB 1.553 66 residues pruned to eliminate duplicates Z: 57 48.874 2.339 0.871 0.539 0.911 0.571 CB 1.576 57 residues pruned to eliminate duplicates Z: 85 56.981 2.262 0.801 0.582 0.929 0.655 CB 1.519 85 residues pruned to eliminate duplicates Z: 85 62.926 2.252 0.953 0.605 0.917 0.607 CB 1.541 85 residues pruned to eliminate duplicates Z: 83 56.389 2.282 0.833 0.577 0.890 0.573 CB 1.553 83 residues pruned to eliminate duplicates Z: 72 46.480 2.211 0.744 0.553 0.901 0.507 CB 1.508 72 residues pruned to eliminate duplicates Z: 77 52.329 2.260 0.897 0.564 0.882 0.566 CB 1.493 77 residues pruned to eliminate duplicates Z: 65 45.124 2.243 0.779 0.577 0.875 0.609 CB 1.499 65 residues pruned to eliminate duplicates Z: 73 50.965 2.265 0.843 0.538 0.889 0.694 CB 1.560 73 residues pruned to eliminate duplicates Z: 53 50.676 2.314 0.935 0.591 0.904 0.731 CB 1.591 53 residues pruned to eliminate duplicates Z: 84 56.594 2.256 0.867 0.565 0.904 0.639 CB 1.532 84 residues pruned to eliminate duplicates Z: 64 50.591 2.281 0.881 0.600 0.905 0.603 CB 1.493 64 residues pruned to eliminate duplicates Z: 73 49.743 2.244 0.775 0.553 0.903 0.681 CB 1.549 73 residues pruned to eliminate duplicates Z: 85 55.131 2.248 0.897 0.574 0.881 0.560 CB 1.490 85 residues pruned to eliminate duplicates Z: 20 20.950 2.134 0.964 0.498 0.895 0.684 CB 1.284 20 residues pruned to eliminate duplicates Z: 86 51.312 2.234 0.815 0.555 0.882 0.612 CB 1.474 86 residues pruned to eliminate duplicates Z: 67 49.708 2.248 0.831 0.584 0.924 0.667 CB 1.484 67 residues pruned to eliminate duplicates Z: 83 52.573 2.260 0.796 0.555 0.890 0.622 CB 1.522 83 residues pruned to eliminate duplicates Z: 39 46.518 2.392 1.052 0.552 0.921 0.711 CB 1.586 39 residues pruned to eliminate duplicates Z: 18 17.556 2.261 0.873 0.476 0.824 0.588 CB 1.251 Z: 6 4.579 1.987 0.380 0.253 0.800 0.400 CA 1.240 6 residues pruned to eliminate duplicates Z: 75 53.530 2.252 0.764 0.595 0.905 0.635 CB 1.580 75 residues pruned to eliminate duplicates Z: 76 51.671 2.225 0.825 0.602 0.920 0.680 CB 1.449 76 residues pruned to eliminate duplicates Z: 79 47.298 2.203 0.719 0.561 0.923 0.654 CB 1.443 79 residues pruned to eliminate duplicates Z: 37 24.887 2.098 0.501 0.608 0.861 0.583 CB 1.380 33 residues pruned to eliminate duplicates Z: 8 10.123 1.798 0.569 0.599 1.000 0.857 CA 1.233 8 residues pruned to eliminate duplicates Z: 81 44.907 2.165 0.797 0.519 0.863 0.562 CB 1.468 81 residues pruned to eliminate duplicates Z: 73 57.876 2.271 0.922 0.608 0.931 0.625 CB 1.516 73 residues pruned to eliminate duplicates Z: 24 24.229 2.162 0.502 0.641 0.913 0.696 CB 1.494 24 residues pruned to eliminate duplicates Z: 76 49.957 2.237 0.824 0.576 0.893 0.560 CB 1.470 76 residues pruned to eliminate duplicates Z: 73 54.968 2.258 0.862 0.607 0.917 0.653 CB 1.519 73 residues pruned to eliminate duplicates Z: 29 21.995 2.028 0.499 0.658 0.893 0.643 CB 1.323 26 residues pruned to eliminate duplicates Z: 13 12.894 1.864 0.263 0.850 0.917 0.667 CB 1.277 13 residues pruned to eliminate duplicates Z: 66 51.755 2.262 0.853 0.607 0.923 0.646 CB 1.499 66 residues pruned to eliminate duplicates Z: 74 53.894 2.251 0.817 0.606 0.932 0.589 CB 1.497 74 residues pruned to eliminate duplicates Z: 83 54.826 2.259 0.832 0.588 0.890 0.659 CB 1.510 83 residues pruned to eliminate duplicates Z: 64 51.187 2.250 0.846 0.588 0.937 0.667 CB 1.524 64 residues pruned to eliminate duplicates Z: 36 31.528 2.140 0.721 0.629 0.886 0.657 CB 1.447 36 residues pruned to eliminate duplicates Z: 13 16.254 1.834 0.376 0.908 1.000 0.833 CB 1.321 13 residues pruned to eliminate duplicates Z: 32 30.801 2.135 0.777 0.621 0.935 0.645 CB 1.391 32 residues pruned to eliminate duplicates Z: 19 21.453 1.985 0.448 0.814 1.000 0.556 CB 1.338 19 residues pruned to eliminate duplicates Z: 69 57.676 2.248 0.985 0.596 0.941 0.706 CB 1.519 69 residues pruned to eliminate duplicates Z: 40 28.919 2.049 0.744 0.544 0.923 0.564 CB 1.344 59 residues pruned to eliminate duplicates Z: 27 26.001 2.079 0.677 0.655 0.923 0.615 CB 1.371 27 residues pruned to eliminate duplicates Z: 66 52.871 2.273 0.895 0.614 0.908 0.662 CB 1.506 66 residues pruned to eliminate duplicates Z: 85 53.856 2.231 0.869 0.568 0.905 0.643 CB 1.459 85 residues pruned to eliminate duplicates Z: 76 50.692 2.200 0.898 0.545 0.907 0.560 CB 1.479 76 residues pruned to eliminate duplicates Z: 66 48.552 2.226 0.879 0.595 0.923 0.600 CB 1.425 66 residues pruned to eliminate duplicates Z: 49 37.817 2.093 0.842 0.582 0.979 0.646 CB 1.336 32 residues pruned to eliminate duplicates Z: 6 6.928 1.784 0.578 0.490 1.000 0.800 CB 1.111 6 residues pruned to eliminate duplicates Z: 41 30.117 2.054 0.784 0.529 0.925 0.575 CB 1.364 41 residues pruned to eliminate duplicates Z: 18 16.264 1.983 0.704 0.341 0.941 0.529 CB 1.475 18 residues pruned to eliminate duplicates Z: 21 17.668 1.993 0.743 0.410 0.900 0.400 CB 1.389 21 residues pruned to eliminate duplicates Z: 16 16.699 2.110 0.603 0.344 1.000 0.400 CB 1.510 16 residues pruned to eliminate duplicates Z: 79 57.128 2.249 0.900 0.566 0.936 0.667 CB 1.517 79 residues pruned to eliminate duplicates Z: 11 16.656 2.189 0.747 0.414 0.900 0.400 CB 1.676 11 residues pruned to eliminate duplicates Z: 81 56.075 2.205 0.939 0.563 0.938 0.625 CB 1.471 81 residues pruned to eliminate duplicates Z: 16 18.474 2.021 0.908 0.399 0.867 0.267 CB 1.588 16 residues pruned to eliminate duplicates Z: 21 21.500 2.077 0.917 0.440 0.900 0.400 CB 1.428 21 residues pruned to eliminate duplicates Z: 22 16.132 2.009 0.601 0.410 0.952 0.476 CB 1.262 22 residues pruned to eliminate duplicates Z: 11 15.855 2.078 0.889 0.372 0.900 0.600 CB 1.628 11 residues pruned to eliminate duplicates Z: 80 54.471 2.223 0.938 0.538 0.924 0.570 CB 1.484 80 residues pruned to eliminate duplicates Z: 9 7.630 1.663 0.298 0.647 0.875 0.625 CB 1.246 9 residues pruned to eliminate duplicates Z: 8 10.833 1.746 0.543 0.702 1.000 0.571 CB 1.264 8 residues pruned to eliminate duplicates Z: 6 3.932 1.398 0.650 0.415 0.800 0.600 C 1.042 6 residues pruned to eliminate duplicates Z: 9 10.036 1.753 0.592 0.608 0.875 0.750 CB 1.311 9 residues pruned to eliminate duplicates Z: 9 7.071 1.614 0.419 0.628 0.750 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 37 38.373 2.244 1.050 0.613 0.861 0.694 CB 1.451 76 residues pruned to eliminate duplicates Z: 29 42.358 2.264 1.172 0.774 0.929 0.714 CB 1.376 Z: 21 33.718 2.110 1.052 0.871 1.000 0.850 CB 1.270 21 residues pruned to eliminate duplicates Z: 21 32.896 2.100 0.886 0.884 1.000 0.750 CB 1.342 21 residues pruned to eliminate duplicates Z: 29 39.623 2.272 0.961 0.770 0.964 0.750 CB 1.373 29 residues pruned to eliminate duplicates Z: 23 25.920 2.045 1.019 0.782 0.955 0.682 CB 1.094 22 residues pruned to eliminate duplicates Z: 20 34.126 2.113 0.983 0.874 1.000 0.842 CB 1.360 20 residues pruned to eliminate duplicates Z: 124 67.752 2.308 0.815 0.550 0.886 0.610 CB 1.567 124 residues pruned to eliminate duplicates Z: 30 39.892 2.227 1.165 0.767 0.931 0.690 CB 1.302 30 residues pruned to eliminate duplicates Z: 16 31.513 2.196 0.866 0.902 1.000 0.933 CB 1.415 16 residues pruned to eliminate duplicates Z: 104 69.285 2.332 0.866 0.618 0.913 0.689 CB 1.538 134 residues pruned to eliminate duplicates Z: 20 31.384 2.185 0.999 0.828 0.947 0.737 CB 1.310 Z: 14 46.264 2.271 1.438 0.913 1.000 0.846 CB 1.640 13 residues pruned to eliminate duplicates Z: 14 38.336 2.285 1.018 0.916 1.000 1.000 CB 1.629 14 residues pruned to eliminate duplicates Z: 21 27.571 2.131 1.009 0.737 0.950 0.750 CB 1.225 21 residues pruned to eliminate duplicates Z: 23 25.130 2.071 0.904 0.709 0.909 0.727 CB 1.236 23 residues pruned to eliminate duplicates Z: 32 50.384 2.382 1.216 0.671 0.935 0.742 CB 1.564 53 residues pruned to eliminate duplicates Z: 21 49.839 2.464 1.404 0.797 0.950 0.800 CB 1.527 Z: 22 28.419 2.123 1.069 0.795 0.905 0.714 CB 1.206 22 residues pruned to eliminate duplicates Z: 27 42.728 2.301 1.317 0.778 0.923 0.769 CB 1.332 27 residues pruned to eliminate duplicates Z: 29 39.099 2.253 1.064 0.781 0.964 0.750 CB 1.286 29 residues pruned to eliminate duplicates Z: 39 34.187 2.278 0.840 0.621 0.842 0.684 CB 1.401 39 residues pruned to eliminate duplicates Z: 84 60.943 2.356 0.912 0.587 0.892 0.614 CB 1.533 84 residues pruned to eliminate duplicates Z: 97 70.979 2.405 0.866 0.585 0.906 0.646 CB 1.643 97 residues pruned to eliminate duplicates Z: 40 40.752 2.318 0.830 0.615 0.949 0.692 CB 1.454 61 residues pruned to eliminate duplicates Z: 124 68.389 2.325 0.824 0.564 0.886 0.618 CB 1.542 124 residues pruned to eliminate duplicates Z: 26 31.823 2.253 0.837 0.661 0.880 0.600 CB 1.505 Z: 7 7.868 1.827 0.743 0.419 0.833 0.667 CA 1.318 Z: 6 7.917 2.097 0.779 0.228 0.800 0.600 N 1.628 5 residues pruned to eliminate duplicates Z: 6 7.281 1.817 0.788 0.420 0.800 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 6 6.647 1.557 0.645 0.385 1.000 0.800 CA 1.312 6 residues pruned to eliminate duplicates Z: 22 34.765 2.388 1.130 0.519 0.857 0.571 CB 1.708 30 residues pruned to eliminate duplicates Z: 56 46.316 2.412 0.764 0.542 0.855 0.600 CB 1.649 56 residues pruned to eliminate duplicates Z: 111 62.221 2.308 0.756 0.575 0.873 0.636 CB 1.559 111 residues pruned to eliminate duplicates Z: 80 56.426 2.356 0.725 0.574 0.886 0.658 CB 1.641 80 residues pruned to eliminate duplicates Z: 78 58.066 2.378 0.740 0.571 0.909 0.688 CB 1.643 78 residues pruned to eliminate duplicates Z: 74 55.738 2.408 0.747 0.570 0.890 0.658 CB 1.628 74 residues pruned to eliminate duplicates Z: 56 55.530 2.439 0.882 0.557 0.909 0.655 CB 1.697 56 residues pruned to eliminate duplicates Z: 77 54.182 2.373 0.772 0.522 0.868 0.592 CB 1.666 77 residues pruned to eliminate duplicates Z: 62 53.470 2.444 0.893 0.521 0.852 0.590 CB 1.701 62 residues pruned to eliminate duplicates Z: 119 65.405 2.345 0.837 0.523 0.856 0.644 CB 1.596 119 residues pruned to eliminate duplicates Z: 77 56.177 2.387 0.650 0.564 0.934 0.605 CB 1.646 77 residues pruned to eliminate duplicates Z: 79 55.701 2.342 0.778 0.534 0.910 0.615 CB 1.608 79 residues pruned to eliminate duplicates Z: 59 50.708 2.368 0.652 0.568 0.931 0.586 CB 1.712 59 residues pruned to eliminate duplicates Z: 67 59.477 2.361 0.921 0.627 0.924 0.682 CB 1.549 93 residues pruned to eliminate duplicates Z: 65 45.750 2.292 0.635 0.556 0.891 0.547 CB 1.622 65 residues pruned to eliminate duplicates Z: 126 64.064 2.319 0.790 0.563 0.864 0.600 CB 1.504 126 residues pruned to eliminate duplicates Z: 40 44.841 2.398 0.958 0.533 0.897 0.615 CB 1.650 40 residues pruned to eliminate duplicates Z: 58 49.342 2.386 0.887 0.504 0.877 0.561 CB 1.648 58 residues pruned to eliminate duplicates Z: 79 52.293 2.337 0.704 0.512 0.897 0.564 CB 1.638 79 residues pruned to eliminate duplicates Z: 61 53.698 2.382 0.717 0.577 0.950 0.683 CB 1.656 61 residues pruned to eliminate duplicates Z: 33 43.904 2.431 0.997 0.548 0.906 0.719 CB 1.683 33 residues pruned to eliminate duplicates Z: 59 48.865 2.355 0.743 0.566 0.879 0.621 CB 1.668 59 residues pruned to eliminate duplicates Z: 22 31.171 2.337 1.098 0.505 0.810 0.619 CA 1.706 22 residues pruned to eliminate duplicates Z: 37 52.206 2.456 1.077 0.547 0.917 0.556 CB 1.777 37 residues pruned to eliminate duplicates Z: 66 48.952 2.280 0.762 0.569 0.908 0.615 CB 1.558 66 residues pruned to eliminate duplicates Z: 74 57.946 2.330 1.019 0.588 0.877 0.658 CB 1.512 74 residues pruned to eliminate duplicates Z: 40 53.406 2.439 1.229 0.552 0.897 0.641 CB 1.666 40 residues pruned to eliminate duplicates Z: 76 60.109 2.395 0.818 0.553 0.907 0.627 CB 1.669 76 residues pruned to eliminate duplicates Z: 87 66.408 2.342 0.922 0.572 0.919 0.558 CB 1.615 87 residues pruned to eliminate duplicates Z: 105 71.109 2.320 0.880 0.610 0.933 0.606 CB 1.545 105 residues pruned to eliminate duplicates Z: 108 70.196 2.335 0.872 0.604 0.907 0.607 CB 1.552 108 residues pruned to eliminate duplicates Z: 58 54.998 2.385 0.829 0.557 0.947 0.614 CB 1.668 58 residues pruned to eliminate duplicates Z: 84 61.985 2.333 0.811 0.556 0.940 0.590 CB 1.623 84 residues pruned to eliminate duplicates Z: 84 71.637 2.440 1.034 0.558 0.916 0.687 CB 1.636 84 residues pruned to eliminate duplicates Z: 61 62.708 2.463 1.021 0.550 0.917 0.633 CB 1.690 61 residues pruned to eliminate duplicates Z: 68 48.214 2.276 0.877 0.530 0.881 0.493 CB 1.520 68 residues pruned to eliminate duplicates Z: 59 52.845 2.353 0.874 0.567 0.914 0.759 CB 1.614 59 residues pruned to eliminate duplicates Z: 38 49.034 2.424 1.166 0.556 0.892 0.649 CB 1.630 38 residues pruned to eliminate duplicates Z: 65 50.055 2.290 0.851 0.549 0.891 0.578 CB 1.581 65 residues pruned to eliminate duplicates Z: 70 53.389 2.360 0.804 0.555 0.870 0.565 CB 1.646 70 residues pruned to eliminate duplicates Z: 61 53.288 2.325 0.872 0.612 0.883 0.533 CB 1.609 61 residues pruned to eliminate duplicates Z: 63 56.575 2.357 0.863 0.605 0.919 0.613 CB 1.610 63 residues pruned to eliminate duplicates Z: 34 27.262 2.161 0.501 0.604 0.879 0.545 CB 1.509 34 residues pruned to eliminate duplicates Z: 105 73.379 2.346 0.947 0.614 0.904 0.644 CB 1.564 105 residues pruned to eliminate duplicates Z: 62 53.549 2.357 0.866 0.576 0.918 0.656 CB 1.579 62 residues pruned to eliminate duplicates Z: 30 29.866 2.246 0.526 0.618 0.931 0.586 CB 1.555 30 residues pruned to eliminate duplicates Z: 63 50.317 2.311 0.813 0.584 0.887 0.548 CB 1.586 39 residues pruned to eliminate duplicates Z: 6 6.751 1.772 1.046 0.298 0.800 0.600 CB 1.304 Z: 6 8.841 1.670 0.746 0.449 1.000 0.800 C 1.430 Z: 6 3.830 1.759 0.397 0.291 1.000 0.200 CB 0.881 Z: 14 15.749 2.055 0.177 0.746 1.000 1.000 CA 1.450 14 residues pruned to eliminate duplicates Z: 41 26.948 2.171 0.641 0.494 0.800 0.600 CB 1.505 41 residues pruned to eliminate duplicates Z: 23 25.016 2.188 0.557 0.657 0.864 0.682 CB 1.566 23 residues pruned to eliminate duplicates Z: 106 74.023 2.343 0.968 0.615 0.914 0.686 CB 1.537 106 residues pruned to eliminate duplicates Z: 25 23.515 2.041 0.745 0.550 0.875 0.667 CB 1.467 25 residues pruned to eliminate duplicates Z: 23 26.932 2.116 0.693 0.647 0.909 0.636 CB 1.536 23 residues pruned to eliminate duplicates Z: 26 26.442 2.211 0.645 0.551 0.920 0.600 CB 1.504 26 residues pruned to eliminate duplicates Z: 80 61.249 2.352 1.028 0.572 0.861 0.671 CB 1.566 80 residues pruned to eliminate duplicates Z: 42 19.077 1.897 0.514 0.470 0.854 0.585 CB 1.253 42 residues pruned to eliminate duplicates Z: 46 27.519 1.971 0.741 0.461 0.933 0.578 CB 1.333 46 residues pruned to eliminate duplicates Z: 65 52.374 2.287 0.938 0.552 0.875 0.641 CB 1.605 65 residues pruned to eliminate duplicates Z: 43 31.503 2.093 0.767 0.440 0.929 0.643 CB 1.506 43 residues pruned to eliminate duplicates Z: 42 30.127 2.125 0.821 0.458 0.878 0.585 CB 1.446 42 residues pruned to eliminate duplicates Z: 26 26.872 2.108 0.632 0.647 0.920 0.640 CB 1.481 26 residues pruned to eliminate duplicates Z: 93 62.978 2.323 0.995 0.518 0.891 0.641 CB 1.562 93 residues pruned to eliminate duplicates Z: 123 75.019 2.326 0.933 0.577 0.910 0.623 CB 1.541 123 residues pruned to eliminate duplicates Z: 40 34.825 2.171 0.717 0.508 0.949 0.667 CB 1.565 40 residues pruned to eliminate duplicates Z: 43 32.173 2.118 0.867 0.475 0.857 0.524 CB 1.502 43 residues pruned to eliminate duplicates Z: 42 34.140 2.166 0.768 0.527 0.902 0.683 CB 1.502 42 residues pruned to eliminate duplicates Z: 20 13.131 1.962 0.831 0.286 0.737 0.526 CB 1.447 20 residues pruned to eliminate duplicates Z: 23 18.626 2.103 0.851 0.411 0.818 0.545 CB 1.368 23 residues pruned to eliminate duplicates Z: 48 30.610 2.107 0.770 0.484 0.851 0.596 CB 1.430 48 residues pruned to eliminate duplicates Z: 18 18.110 2.128 1.039 0.340 0.824 0.588 CB 1.464 18 residues pruned to eliminate duplicates Z: 22 19.178 2.130 0.856 0.412 0.810 0.476 CB 1.434 22 residues pruned to eliminate duplicates Z: 24 22.132 2.073 0.962 0.401 0.913 0.522 CB 1.379 24 residues pruned to eliminate duplicates Z: 48 34.091 2.144 0.757 0.490 0.894 0.511 CB 1.493 48 residues pruned to eliminate duplicates Z: 23 16.751 1.959 1.024 0.413 0.773 0.591 CB 1.277 23 residues pruned to eliminate duplicates Z: 13 20.023 2.209 1.321 0.340 0.833 0.583 CB 1.610 13 residues pruned to eliminate duplicates Z: 18 22.006 2.176 1.096 0.322 0.882 0.471 CB 1.613 18 residues pruned to eliminate duplicates Z: 53 32.451 2.138 0.684 0.476 0.865 0.596 CB 1.480 53 residues pruned to eliminate duplicates Z: 19 14.625 2.066 1.083 0.289 0.833 0.444 CB 1.218 19 residues pruned to eliminate duplicates Z: 23 22.921 2.075 1.008 0.425 0.909 0.591 CB 1.395 23 residues pruned to eliminate duplicates Z: 39 27.881 2.053 0.890 0.410 0.868 0.632 CB 1.475 39 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 7 B: 56 C: 163 CC for partial structure against native data = 34.10 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.510, Connect. = 0.727 for dens.mod. cycle 1 = 0.304, Contrast = 0.597, Connect. = 0.759 for dens.mod. cycle 2 = 0.304, Contrast = 0.729, Connect. = 0.796 for dens.mod. cycle 3 = 0.304, Contrast = 0.744, Connect. = 0.799 for dens.mod. cycle 4 = 0.304, Contrast = 0.764, Connect. = 0.803 for dens.mod. cycle 5 = 0.304, Contrast = 0.772, Connect. = 0.805 for dens.mod. cycle 6 = 0.304, Contrast = 0.780, Connect. = 0.807 for dens.mod. cycle 7 = 0.304, Contrast = 0.784, Connect. = 0.808 for dens.mod. cycle 8 = 0.304, Contrast = 0.788, Connect. = 0.810 for dens.mod. cycle 9 = 0.304, Contrast = 0.790, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.97 - 3.13 - 2.72 - 2.47 - 2.29 - 2.15 - 2.04 - 1.95 - 1.87 - 1.80 0.739 0.760 0.727 0.738 0.756 0.765 0.771 0.730 0.700 0.674 0.869 0.900 0.888 0.892 0.910 0.919 0.916 0.887 0.844 0.808 N 3443 3452 3516 3397 3438 3523 3458 3421 3618 3167 Estimated mean FOM = 0.736 Pseudo-free CC = 74.88 % Best trace (cycle 2 with CC 44.52%) was saved as ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.9 - FFTs and peak-searches 11.8 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 735.8 - Tripeptide search 9044.6 - Chain tracing 0.0 - NCS analysis 15.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:41:32 Total time: 9812.73 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 164.28