null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:23:41 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: ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.ins Phases from ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.phi Native data from ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.hkl Listing output to ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.lst Phases output to ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.phs Poly-Ala trace output to ./2nlv-1.3-parrot-noncs/2nlv-1.3-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 1 21 1 Allowed origin shift code: 2 53164 Reflections read from file ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.phi 53164 Reflections read from file ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.hkl 53164 Unique data, highest resolution = 1.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000017h^2 +0.000521k^2 -0.000120l^2 +0.000000kl +0.000090hl +0.000000hk 226 Reflections with d > 1.500 and 0 in range 1.500 > d > 1.300 added Density sharpening factor set to 1.80 Fourier grid = 128 x 128 x 73 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.717 = 0.261, Contrast = 0.047, Connect. = 0.579 for dens.mod. cycle 1 = 0.288, Contrast = 0.176, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.334, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.415, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.466, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.498, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.519, Connect. = 0.821 for dens.mod. cycle 7 = 0.300, Contrast = 0.534, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.545, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1676 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 283 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 64.350 2.345 1.117 0.938 1.000 0.913 C 1.880 B: 23 67.419 2.374 1.297 0.933 1.000 0.727 C 1.839 23 residues pruned to eliminate duplicates C: 25 67.869 2.318 1.410 0.908 0.958 0.875 C 1.837 25 residues pruned to eliminate duplicates D: 29 35.359 2.281 1.014 0.483 0.893 0.607 CB 1.657 E: 23 56.135 2.380 0.890 0.925 1.000 0.909 C 1.867 23 residues pruned to eliminate duplicates F: 24 64.415 2.332 1.198 0.931 1.000 0.826 CB 1.831 24 residues pruned to eliminate duplicates G: 36 43.844 2.421 0.985 0.423 0.943 0.571 CB 1.772 20 residues pruned to eliminate duplicates H: 25 66.982 2.320 1.264 0.919 1.000 0.833 CB 1.834 25 residues pruned to eliminate duplicates I: 24 65.306 2.361 1.334 0.898 0.957 0.826 C 1.848 24 residues pruned to eliminate duplicates J: 24 70.785 2.356 1.354 0.929 1.000 0.826 C 1.863 24 residues pruned to eliminate duplicates K: 7 6.803 1.834 0.515 0.659 0.667 0.667 CA 1.294 L: 14 22.500 2.123 1.260 0.478 0.846 0.769 CB 1.571 7 residues pruned to eliminate duplicates M: 24 39.331 2.400 1.213 0.528 0.913 0.696 CB 1.644 N: 11 34.217 2.344 1.308 0.533 1.000 0.800 C 1.935 13 residues pruned to eliminate duplicates O: 27 36.335 2.295 1.292 0.460 0.885 0.731 CB 1.594 24 residues pruned to eliminate duplicates P: 25 33.998 2.447 1.030 0.485 0.833 0.417 CB 1.702 19 residues pruned to eliminate duplicates Q: 15 28.122 2.266 1.086 0.586 0.857 0.643 C 1.708 R: 7 11.901 2.206 0.796 0.389 0.833 0.667 C 1.655 S: 13 24.807 2.314 1.071 0.516 0.833 0.750 CB 1.765 13 residues pruned to eliminate duplicates T: 54 66.562 2.486 1.127 0.492 0.962 0.623 CB 1.811 48 residues pruned to eliminate duplicates U: 8 24.267 2.329 0.833 0.738 1.000 0.571 CA 1.735 12 residues pruned to eliminate duplicates V: 24 55.032 2.314 0.969 0.899 0.957 0.913 CB 1.882 24 residues pruned to eliminate duplicates W: 23 71.807 2.418 1.386 0.924 0.955 0.864 CB 1.953 25 residues pruned to eliminate duplicates X: 21 15.074 2.026 0.664 0.408 0.750 0.600 CB 1.468 14 residues pruned to eliminate duplicates Y: 7 17.461 2.112 1.223 0.640 0.833 0.500 C 1.597 8 residues pruned to eliminate duplicates Z: 25 70.217 2.329 1.335 0.934 1.000 0.833 C 1.837 23 residues pruned to eliminate duplicates Z: 20 38.294 2.102 0.875 0.894 1.000 0.895 C 1.599 Z: 23 67.666 2.390 1.308 0.931 1.000 0.909 C 1.827 23 residues pruned to eliminate duplicates Z: 26 36.798 2.368 0.955 0.479 0.920 0.520 CB 1.765 21 residues pruned to eliminate duplicates Z: 24 68.812 2.330 1.305 0.920 1.000 0.783 C 1.881 24 residues pruned to eliminate duplicates Z: 19 39.918 2.161 0.898 0.920 0.944 0.778 CB 1.711 19 residues pruned to eliminate duplicates Z: 9 21.847 2.133 0.664 0.822 1.000 0.750 C 1.646 9 residues pruned to eliminate duplicates Z: 26 31.351 2.304 1.075 0.446 0.840 0.760 CB 1.650 26 residues pruned to eliminate duplicates Z: 19 45.012 2.085 1.175 0.936 1.000 0.833 CA 1.629 20 residues pruned to eliminate duplicates Z: 24 63.018 2.319 1.174 0.922 1.000 0.870 C 1.833 24 residues pruned to eliminate duplicates Z: 15 48.229 2.333 1.022 0.902 1.000 1.000 CB 1.950 15 residues pruned to eliminate duplicates Z: 25 65.892 2.305 1.301 0.895 1.000 0.833 C 1.818 25 residues pruned to eliminate duplicates Z: 8 5.688 1.911 0.525 0.262 0.857 0.429 CB 1.129 7 residues pruned to eliminate duplicates Z: 19 46.969 2.156 1.114 0.914 1.000 0.833 C 1.718 19 residues pruned to eliminate duplicates Z: 15 19.332 2.063 0.949 0.497 0.857 0.643 C 1.504 15 residues pruned to eliminate duplicates Z: 10 27.473 2.247 0.633 0.892 1.000 1.000 CA 1.794 10 residues pruned to eliminate duplicates Z: 29 34.509 2.287 1.013 0.432 0.929 0.679 CB 1.636 28 residues pruned to eliminate duplicates Z: 19 36.510 2.113 0.907 0.888 0.944 0.889 CB 1.630 19 residues pruned to eliminate duplicates Z: 20 34.477 2.072 0.746 0.903 1.000 0.895 CB 1.558 20 residues pruned to eliminate duplicates Z: 14 32.657 2.314 1.116 0.580 0.846 0.615 CA 2.024 14 residues pruned to eliminate duplicates Z: 10 22.490 2.163 0.778 0.875 1.000 0.889 CB 1.418 10 residues pruned to eliminate duplicates Z: 7 12.595 1.987 0.393 0.656 1.000 0.667 C 1.607 7 residues pruned to eliminate duplicates Z: 6 11.475 2.149 0.258 0.785 1.000 0.600 CA 1.478 6 residues pruned to eliminate duplicates Z: 10 24.516 2.229 0.636 0.899 1.000 0.889 CA 1.602 10 residues pruned to eliminate duplicates Z: 25 60.553 2.247 1.262 0.881 1.000 0.875 CB 1.760 25 residues pruned to eliminate duplicates Z: 28 44.969 2.437 1.392 0.412 0.889 0.593 CB 1.832 28 residues pruned to eliminate duplicates Z: 19 40.978 2.157 0.896 0.912 1.000 0.833 CB 1.673 19 residues pruned to eliminate duplicates Z: 20 32.525 2.079 0.577 0.887 1.000 0.895 C 1.640 20 residues pruned to eliminate duplicates Z: 17 30.353 2.183 1.265 0.552 0.812 0.625 CB 1.796 17 residues pruned to eliminate duplicates Z: 63 64.347 2.438 1.054 0.482 0.935 0.468 CB 1.778 63 residues pruned to eliminate duplicates Z: 17 29.071 2.097 1.271 0.543 0.938 0.562 CB 1.561 17 residues pruned to eliminate duplicates Z: 18 30.685 2.392 0.992 0.488 0.882 0.765 CB 1.791 20 residues pruned to eliminate duplicates Z: 55 61.719 2.450 1.055 0.485 0.944 0.611 CB 1.793 56 residues pruned to eliminate duplicates Z: 7 11.672 1.965 0.693 0.525 1.000 0.667 CB 1.397 7 residues pruned to eliminate duplicates Z: 29 49.738 2.205 1.015 0.727 0.964 0.786 CB 1.788 19 residues pruned to eliminate duplicates Z: 24 76.667 2.372 1.535 0.935 1.000 0.826 C 1.852 24 residues pruned to eliminate duplicates Z: 12 19.447 2.195 1.096 0.471 0.818 0.727 CA 1.604 11 residues pruned to eliminate duplicates Z: 25 20.855 2.237 0.752 0.358 0.833 0.583 CB 1.519 25 residues pruned to eliminate duplicates Z: 24 54.586 2.491 1.328 0.554 0.957 0.739 CB 1.947 24 residues pruned to eliminate duplicates Z: 7 12.820 2.032 0.482 0.702 1.000 0.333 CA 1.446 7 residues pruned to eliminate duplicates Z: 24 45.203 2.452 1.313 0.528 0.870 0.696 CB 1.860 24 residues pruned to eliminate duplicates Z: 6 9.986 2.198 1.094 0.611 1.000 1.000 CB 0.873 Z: 8 11.895 2.240 0.979 0.420 0.714 0.571 CB 1.543 8 residues pruned to eliminate duplicates Z: 39 66.127 2.355 1.096 0.706 0.947 0.763 CB 1.903 42 residues pruned to eliminate duplicates Z: 8 29.233 2.366 1.128 0.795 1.000 0.714 CA 1.694 8 residues pruned to eliminate duplicates Z: 19 39.213 2.153 0.794 0.905 1.000 0.833 CA 1.703 19 residues pruned to eliminate duplicates Z: 22 24.551 2.238 0.709 0.452 0.857 0.571 CB 1.716 21 residues pruned to eliminate duplicates Z: 27 40.948 2.422 1.032 0.465 0.923 0.538 CB 1.831 27 residues pruned to eliminate duplicates Z: 11 22.594 2.055 0.491 0.909 1.000 0.800 CB 1.655 11 residues pruned to eliminate duplicates Z: 20 41.165 2.077 0.960 0.909 1.000 0.789 CB 1.648 20 residues pruned to eliminate duplicates Z: 61 60.045 2.420 1.066 0.487 0.883 0.550 CB 1.779 61 residues pruned to eliminate duplicates Z: 25 67.390 2.293 1.252 0.932 1.000 0.875 CB 1.860 25 residues pruned to eliminate duplicates Z: 9 26.523 2.283 0.667 0.911 1.000 1.000 CB 1.747 9 residues pruned to eliminate duplicates Z: 9 9.763 1.856 0.763 0.386 0.875 0.625 C 1.361 9 residues pruned to eliminate duplicates Z: 15 29.568 2.318 1.035 0.537 0.857 0.571 CB 1.885 18 residues pruned to eliminate duplicates Z: 9 23.536 2.282 0.563 0.903 1.000 0.750 CB 1.662 9 residues pruned to eliminate duplicates Z: 8 7.264 1.718 0.510 0.740 0.857 0.714 CB 0.995 8 residues pruned to eliminate duplicates Z: 24 71.230 2.332 1.466 0.933 1.000 0.826 C 1.802 24 residues pruned to eliminate duplicates Z: 20 33.427 1.991 0.746 0.881 1.000 0.842 CB 1.597 20 residues pruned to eliminate duplicates Z: 7 8.217 1.928 0.950 0.564 0.833 0.833 CB 1.006 7 residues pruned to eliminate duplicates Z: 22 26.079 2.179 0.953 0.389 0.905 0.714 CB 1.662 22 residues pruned to eliminate duplicates Z: 13 21.307 2.123 1.349 0.493 0.750 0.667 C 1.656 13 residues pruned to eliminate duplicates Z: 18 31.289 2.364 1.039 0.496 0.882 0.706 CB 1.791 18 residues pruned to eliminate duplicates Z: 31 41.599 2.172 0.788 0.669 0.933 0.700 C 1.793 31 residues pruned to eliminate duplicates Z: 18 40.140 2.152 0.912 0.920 1.000 0.765 CB 1.666 18 residues pruned to eliminate duplicates Z: 17 11.997 1.956 0.438 0.468 0.875 0.438 CB 1.259 Z: 23 76.767 2.387 1.578 0.951 1.000 0.864 C 1.834 23 residues pruned to eliminate duplicates Z: 11 24.977 2.091 0.726 0.910 1.000 0.900 CA 1.551 11 residues pruned to eliminate duplicates Z: 24 68.504 2.343 1.441 0.903 0.957 0.783 C 1.861 24 residues pruned to eliminate duplicates Z: 11 11.495 2.075 0.524 0.418 0.800 0.400 CB 1.565 11 residues pruned to eliminate duplicates Z: 13 21.962 2.211 0.928 0.552 0.833 0.667 CB 1.696 13 residues pruned to eliminate duplicates Z: 21 35.465 2.017 0.735 0.879 1.000 0.900 C 1.643 21 residues pruned to eliminate duplicates Z: 12 17.831 2.280 0.898 0.464 0.818 0.545 CB 1.576 13 residues pruned to eliminate duplicates Z: 40 54.886 2.385 1.237 0.497 0.923 0.615 CB 1.791 40 residues pruned to eliminate duplicates Z: 8 11.869 1.922 0.811 0.478 0.857 0.429 CA 1.537 8 residues pruned to eliminate duplicates Z: 7 7.615 2.004 0.828 0.477 0.667 0.500 CB 1.303 7 residues pruned to eliminate duplicates Z: 9 8.133 1.611 0.006 0.878 1.000 0.875 CA 1.287 Z: 25 33.719 2.350 0.769 0.495 0.917 0.375 CB 1.814 25 residues pruned to eliminate duplicates Z: 6 5.625 1.726 -0.174 0.830 1.000 0.800 CB 1.327 6 residues pruned to eliminate duplicates Z: 12 22.699 2.252 0.802 0.556 0.909 0.545 C 1.757 12 residues pruned to eliminate duplicates Z: 20 30.063 2.203 0.828 0.562 0.895 0.632 C 1.801 16 residues pruned to eliminate duplicates Z: 11 17.125 2.066 0.251 0.903 1.000 1.000 CA 1.494 11 residues pruned to eliminate duplicates Z: 8 9.079 1.856 -0.069 0.905 1.000 0.857 CB 1.414 9 residues pruned to eliminate duplicates Z: 26 22.227 2.129 0.808 0.402 0.920 0.600 CB 1.391 26 residues pruned to eliminate duplicates Z: 14 19.079 2.133 0.651 0.496 0.846 0.692 C 1.783 14 residues pruned to eliminate duplicates Z: 38 38.818 2.346 0.996 0.433 0.892 0.541 CB 1.638 38 residues pruned to eliminate duplicates Z: 9 9.394 1.802 0.015 0.907 1.000 0.875 CB 1.291 8 residues pruned to eliminate duplicates Z: 11 7.674 1.838 0.362 0.544 0.900 0.800 CB 1.032 11 residues pruned to eliminate duplicates Z: 8 10.118 1.858 0.078 0.917 1.000 1.000 CB 1.348 8 residues pruned to eliminate duplicates Z: 24 68.693 2.329 1.453 0.904 1.000 0.913 C 1.786 24 residues pruned to eliminate duplicates Z: 7 9.235 1.864 0.130 0.792 1.000 0.667 C 1.386 7 residues pruned to eliminate duplicates Z: 19 37.565 2.159 0.822 0.904 0.944 0.889 CA 1.697 19 residues pruned to eliminate duplicates Z: 9 11.906 1.790 0.253 0.922 1.000 0.875 CB 1.319 9 residues pruned to eliminate duplicates Z: 10 21.058 2.220 0.355 0.908 1.000 0.889 CB 1.657 10 residues pruned to eliminate duplicates Z: 25 43.018 2.333 1.282 0.551 0.958 0.833 CB 1.638 25 residues pruned to eliminate duplicates Z: 7 12.564 1.923 0.438 0.798 1.000 0.833 C 1.430 7 residues pruned to eliminate duplicates Z: 23 77.677 2.382 1.622 0.935 1.000 0.864 C 1.848 23 residues pruned to eliminate duplicates Z: 9 8.531 1.860 0.947 0.181 0.875 0.625 CB 1.398 9 residues pruned to eliminate duplicates Z: 8 9.265 1.763 0.909 0.366 0.857 0.429 C 1.402 8 residues pruned to eliminate duplicates Z: 9 17.995 2.301 0.310 0.880 1.000 0.875 CB 1.530 9 residues pruned to eliminate duplicates Z: 8 9.643 1.836 0.056 0.901 1.000 1.000 CB 1.342 8 residues pruned to eliminate duplicates Z: 9 10.527 1.647 0.162 0.900 1.000 0.750 CB 1.389 9 residues pruned to eliminate duplicates Z: 8 4.602 1.842 0.292 0.308 0.714 0.286 CB 1.266 8 residues pruned to eliminate duplicates Z: 6 13.976 2.023 0.516 0.834 1.000 1.000 CA 1.527 6 residues pruned to eliminate duplicates Z: 8 8.638 1.752 0.549 0.478 0.857 0.571 C 1.435 8 residues pruned to eliminate duplicates Z: 22 32.727 2.275 0.955 0.575 0.905 0.476 CB 1.651 22 residues pruned to eliminate duplicates Z: 19 40.078 2.140 0.871 0.910 1.000 0.833 CA 1.674 19 residues pruned to eliminate duplicates Z: 19 39.238 2.165 0.774 0.905 1.000 0.889 CA 1.714 19 residues pruned to eliminate duplicates Z: 29 43.883 2.186 0.800 0.749 0.964 0.821 CB 1.750 29 residues pruned to eliminate duplicates Z: 6 6.436 1.688 0.132 0.877 1.000 0.600 CA 1.094 6 residues pruned to eliminate duplicates Z: 9 10.289 1.778 0.114 0.915 1.000 0.875 CB 1.298 9 residues pruned to eliminate duplicates Z: 9 24.022 2.266 1.119 0.719 0.875 0.875 CA 1.658 9 residues pruned to eliminate duplicates Z: 24 30.560 2.098 1.222 0.558 0.913 0.609 CB 1.416 24 residues pruned to eliminate duplicates Z: 23 68.168 2.347 1.310 0.939 1.000 0.818 C 1.863 23 residues pruned to eliminate duplicates Z: 11 7.768 1.852 0.904 0.405 0.700 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 17 11.359 1.905 0.444 0.508 0.812 0.625 CB 1.260 16 residues pruned to eliminate duplicates Z: 21 32.251 2.027 0.660 0.852 1.000 0.900 C 1.585 21 residues pruned to eliminate duplicates Z: 9 19.393 2.338 0.431 0.846 1.000 0.750 CB 1.523 9 residues pruned to eliminate duplicates Z: 6 7.969 1.835 0.225 0.780 1.000 0.800 C 1.238 6 residues pruned to eliminate duplicates Z: 21 23.487 1.777 0.904 0.660 1.000 0.750 CA 1.338 21 residues pruned to eliminate duplicates Z: 20 25.003 2.108 1.215 0.383 0.842 0.526 CB 1.652 20 residues pruned to eliminate duplicates Z: 21 30.129 2.198 1.040 0.542 0.900 0.650 CB 1.603 21 residues pruned to eliminate duplicates Z: 10 21.066 2.217 0.307 0.911 1.000 1.000 CA 1.717 10 residues pruned to eliminate duplicates Z: 6 11.495 1.899 0.354 0.835 1.000 1.000 CB 1.497 6 residues pruned to eliminate duplicates Z: 7 9.855 1.832 0.362 0.721 1.000 0.833 CA 1.321 7 residues pruned to eliminate duplicates Z: 35 34.745 2.189 1.126 0.368 0.941 0.706 CB 1.568 33 residues pruned to eliminate duplicates Z: 20 37.577 2.090 0.751 0.898 1.000 0.947 C 1.685 20 residues pruned to eliminate duplicates Z: 26 41.583 2.438 1.125 0.482 0.960 0.720 CB 1.703 26 residues pruned to eliminate duplicates Z: 24 61.842 2.264 1.289 0.892 1.000 0.870 C 1.787 24 residues pruned to eliminate duplicates Z: 54 44.747 2.181 1.023 0.429 0.962 0.547 CB 1.558 52 residues pruned to eliminate duplicates Z: 7 10.457 2.158 0.816 0.390 0.833 0.667 CB 1.469 7 residues pruned to eliminate duplicates Z: 22 47.112 2.346 1.132 0.648 1.000 0.810 CB 1.791 26 residues pruned to eliminate duplicates Z: 55 58.867 2.452 1.120 0.437 0.907 0.593 CB 1.813 55 residues pruned to eliminate duplicates Z: 31 42.540 2.361 1.117 0.439 0.967 0.667 CB 1.711 31 residues pruned to eliminate duplicates Z: 42 52.199 2.224 1.007 0.632 0.927 0.756 CB 1.740 42 residues pruned to eliminate duplicates Z: 8 8.093 1.877 -0.101 0.911 1.000 0.857 CB 1.285 8 residues pruned to eliminate duplicates Z: 19 35.036 2.138 0.623 0.919 1.000 1.000 CB 1.677 19 residues pruned to eliminate duplicates Z: 13 19.425 2.194 0.863 0.489 0.917 0.750 CB 1.513 13 residues pruned to eliminate duplicates Z: 8 13.512 1.872 0.898 0.572 0.857 0.714 C 1.565 8 residues pruned to eliminate duplicates Z: 16 23.903 2.186 0.807 0.448 0.933 0.533 CB 1.767 16 residues pruned to eliminate duplicates Z: 16 22.350 2.162 0.862 0.473 0.933 0.533 CB 1.578 16 residues pruned to eliminate duplicates Z: 6 3.039 1.391 0.256 0.482 1.000 0.800 CB 0.792 6 residues pruned to eliminate duplicates Z: 6 15.386 2.195 1.332 0.677 1.000 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 24 71.022 2.284 1.385 0.939 1.000 0.696 C 1.889 24 residues pruned to eliminate duplicates Z: 18 45.630 2.444 1.404 0.563 0.941 0.882 CB 1.882 18 residues pruned to eliminate duplicates Z: 40 62.731 2.302 1.100 0.714 0.923 0.769 CB 1.854 40 residues pruned to eliminate duplicates Z: 24 34.466 2.464 0.915 0.471 0.870 0.435 CB 1.804 24 residues pruned to eliminate duplicates Z: 8 11.674 1.740 0.620 0.687 0.857 0.857 CA 1.539 8 residues pruned to eliminate duplicates Z: 6 6.218 1.666 0.475 0.760 0.800 0.800 CA 1.123 6 residues pruned to eliminate duplicates Z: 17 15.010 1.950 0.660 0.492 0.938 0.562 CB 1.247 17 residues pruned to eliminate duplicates Z: 17 21.651 2.282 0.753 0.417 0.812 0.562 C 1.817 17 residues pruned to eliminate duplicates Z: 9 10.946 1.772 0.182 0.893 1.000 0.625 CB 1.327 9 residues pruned to eliminate duplicates Z: 15 55.725 2.421 1.638 0.828 0.929 0.786 C 1.890 15 residues pruned to eliminate duplicates Z: 30 43.173 2.173 0.794 0.708 0.966 0.690 CB 1.763 30 residues pruned to eliminate duplicates Z: 20 27.921 2.017 0.629 0.903 0.947 0.947 CB 1.467 20 residues pruned to eliminate duplicates Z: 6 2.874 1.057 0.942 0.479 0.800 0.600 CA 0.800 6 residues pruned to eliminate duplicates Z: 7 10.702 2.019 0.582 0.732 1.000 0.833 CB 1.110 7 residues pruned to eliminate duplicates Z: 7 8.030 1.718 0.544 0.621 0.833 0.500 CB 1.324 7 residues pruned to eliminate duplicates Z: 17 23.859 2.222 0.814 0.536 0.812 0.688 CB 1.757 17 residues pruned to eliminate duplicates Z: 19 24.397 2.114 0.767 0.464 1.000 0.556 CB 1.597 19 residues pruned to eliminate duplicates Z: 13 24.723 2.036 1.128 0.613 0.917 0.750 CA 1.615 13 residues pruned to eliminate duplicates Z: 10 11.183 2.045 0.759 0.364 0.778 0.444 CA 1.542 10 residues pruned to eliminate duplicates Z: 18 10.898 1.665 0.617 0.417 0.882 0.471 CB 1.213 18 residues pruned to eliminate duplicates Z: 7 3.487 1.497 0.260 0.378 0.833 0.500 CA 1.032 7 residues pruned to eliminate duplicates Z: 6 3.910 1.437 0.521 0.393 0.800 0.600 C 1.121 6 residues pruned to eliminate duplicates Z: 63 48.580 2.310 1.004 0.457 0.887 0.516 CB 1.569 63 residues pruned to eliminate duplicates Z: 17 28.125 2.158 0.804 0.526 1.000 0.625 CA 1.760 17 residues pruned to eliminate duplicates Z: 18 42.916 2.173 1.229 0.758 1.000 0.882 C 1.708 18 residues pruned to eliminate duplicates Z: 7 8.400 1.876 1.258 0.366 0.833 0.333 CB 1.122 7 residues pruned to eliminate duplicates Z: 18 31.420 2.163 1.307 0.572 0.941 0.706 CB 1.514 18 residues pruned to eliminate duplicates Z: 7 2.115 1.249 0.153 0.377 0.833 0.500 CB 0.821 Z: 18 63.850 2.515 1.446 0.838 1.000 0.824 C 1.881 19 residues pruned to eliminate duplicates Z: 19 14.629 1.892 0.614 0.528 0.889 0.389 CB 1.235 18 residues pruned to eliminate duplicates Z: 17 9.789 1.736 0.511 0.388 0.812 0.688 C 1.292 17 residues pruned to eliminate duplicates Z: 16 19.855 2.187 0.793 0.491 0.800 0.400 CB 1.649 16 residues pruned to eliminate duplicates 7 1.406 1.513 0.132 0.338 0.667 0.667 CB 0.600 ? Z: 10 29.495 2.383 0.719 0.806 1.000 0.667 CA 1.837 10 residues pruned to eliminate duplicates Z: 12 18.094 1.948 0.420 0.850 1.000 1.000 CB 1.461 12 residues pruned to eliminate duplicates Z: 43 62.851 2.332 1.110 0.705 0.929 0.810 CB 1.761 43 residues pruned to eliminate duplicates Z: 8 8.846 1.971 0.917 0.443 0.714 0.571 CB 1.314 8 residues pruned to eliminate duplicates Z: 8 8.442 1.791 0.001 0.890 1.000 0.857 CB 1.279 8 residues pruned to eliminate duplicates Z: 16 32.190 2.399 1.009 0.569 0.933 0.667 CB 1.729 16 residues pruned to eliminate duplicates Z: 14 11.420 1.867 0.383 0.570 0.846 0.538 CB 1.354 14 residues pruned to eliminate duplicates Z: 27 48.676 2.519 1.259 0.443 0.923 0.654 CB 1.927 27 residues pruned to eliminate duplicates Z: 8 13.971 1.900 1.136 0.665 0.857 0.714 CA 1.302 8 residues pruned to eliminate duplicates Z: 18 62.458 2.466 1.464 0.875 0.941 0.882 C 1.927 17 residues pruned to eliminate duplicates Z: 28 40.937 2.184 0.879 0.722 0.926 0.778 C 1.696 28 residues pruned to eliminate duplicates Z: 20 41.116 1.938 1.131 0.952 1.000 0.737 CB 1.572 20 residues pruned to eliminate duplicates Z: 36 45.639 2.361 1.053 0.459 0.943 0.486 CB 1.760 36 residues pruned to eliminate duplicates Z: 20 37.049 2.093 0.801 0.900 1.000 0.895 CB 1.611 20 residues pruned to eliminate duplicates Z: 9 30.447 2.329 0.932 0.920 1.000 0.875 CA 1.685 9 residues pruned to eliminate duplicates Z: 6 2.034 1.269 0.158 0.527 0.800 0.600 CB 0.754 198 residues left after pruning, divided into chains as follows: A: 21 B: 64 C: 16 D: 21 E: 52 F: 24 CC for partial structure against native data = 39.51 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.397, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.451, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.528, Connect. = 0.818 for dens.mod. cycle 3 = 0.300, Contrast = 0.535, Connect. = 0.821 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.824 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1736 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 65.479 2.416 0.998 0.922 1.000 0.833 CB 1.947 B: 25 68.045 2.417 1.105 0.910 1.000 0.792 CB 1.935 25 residues pruned to eliminate duplicates C: 24 70.102 2.439 1.100 0.921 1.000 0.870 CB 2.009 25 residues pruned to eliminate duplicates D: 25 66.599 2.409 1.126 0.898 0.958 0.750 C 1.980 25 residues pruned to eliminate duplicates E: 47 50.671 2.489 0.899 0.453 0.870 0.478 CB 1.908 F: 24 72.516 2.474 1.157 0.911 1.000 0.870 C 2.008 23 residues pruned to eliminate duplicates G: 24 78.935 2.473 1.287 0.925 1.000 0.870 C 2.042 25 residues pruned to eliminate duplicates H: 25 65.517 2.391 1.073 0.900 1.000 0.833 CB 1.927 26 residues pruned to eliminate duplicates I: 23 64.699 2.509 0.893 0.922 1.000 0.909 C 2.042 23 residues pruned to eliminate duplicates J: 9 17.757 2.110 0.999 0.345 1.000 0.500 O 1.760 10 residues pruned to eliminate duplicates K: 24 70.039 2.480 1.034 0.927 1.000 0.913 C 2.030 24 residues pruned to eliminate duplicates L: 17 41.603 2.487 1.260 0.499 0.938 0.750 CB 1.975 M: 7 9.988 1.922 0.227 0.671 1.000 0.833 CB 1.477 N: 25 72.932 2.418 1.294 0.922 0.958 0.750 CB 1.969 25 residues pruned to eliminate duplicates O: 64 69.959 2.533 0.992 0.470 0.952 0.556 CB 1.892 63 residues pruned to eliminate duplicates P: 26 51.347 2.466 1.331 0.512 0.880 0.640 CB 2.006 26 residues pruned to eliminate duplicates Q: 20 40.825 2.176 0.777 0.890 1.000 0.842 CB 1.742 R: 17 20.821 2.118 1.110 0.522 0.688 0.438 CB 1.658 17 residues pruned to eliminate duplicates S: 14 24.048 2.259 0.890 0.471 0.923 0.538 CA 1.742 T: 11 23.702 2.191 0.456 0.892 1.000 0.800 CA 1.689 11 residues pruned to eliminate duplicates U: 7 10.819 1.982 0.383 0.641 1.000 0.333 CB 1.412 7 residues pruned to eliminate duplicates V: 8 12.341 1.858 0.550 0.733 1.000 0.714 CB 1.314 8 residues pruned to eliminate duplicates W: 23 83.114 2.535 1.453 0.938 1.000 0.955 C 1.982 23 residues pruned to eliminate duplicates X: 7 7.862 2.167 0.435 0.449 0.667 0.667 CA 1.632 Y: 21 46.317 2.147 0.975 0.906 1.000 0.900 C 1.737 20 residues pruned to eliminate duplicates Z: 26 36.646 2.366 1.045 0.514 0.880 0.720 CB 1.698 Z: 24 71.002 2.496 1.080 0.922 1.000 0.870 C 2.005 24 residues pruned to eliminate duplicates Z: 24 73.984 2.488 1.278 0.907 0.957 0.913 C 2.022 24 residues pruned to eliminate duplicates Z: 11 25.705 2.122 0.656 0.920 1.000 1.000 CA 1.629 11 residues pruned to eliminate duplicates Z: 20 33.056 2.368 1.190 0.435 0.895 0.632 CB 1.747 19 residues pruned to eliminate duplicates Z: 9 23.851 2.327 0.462 0.901 1.000 0.625 CA 1.769 9 residues pruned to eliminate duplicates Z: 20 32.082 2.269 0.829 0.620 0.895 0.684 CB 1.769 16 residues pruned to eliminate duplicates Z: 14 19.866 2.254 0.909 0.415 0.769 0.692 CB 1.819 14 residues pruned to eliminate duplicates Z: 26 45.431 2.483 1.249 0.454 0.840 0.720 CB 2.030 27 residues pruned to eliminate duplicates Z: 20 44.744 2.146 0.899 0.942 1.000 0.947 CA 1.747 20 residues pruned to eliminate duplicates Z: 63 72.153 2.535 1.093 0.473 0.919 0.581 CB 1.932 65 residues pruned to eliminate duplicates Z: 25 62.066 2.405 1.004 0.877 0.958 0.833 CB 1.991 25 residues pruned to eliminate duplicates Z: 42 67.135 2.361 0.952 0.707 0.976 0.756 CB 1.931 34 residues pruned to eliminate duplicates Z: 18 45.904 2.292 0.804 0.939 1.000 1.000 CB 1.871 18 residues pruned to eliminate duplicates Z: 77 60.995 2.336 0.907 0.454 0.921 0.539 CB 1.787 76 residues pruned to eliminate duplicates Z: 11 15.458 2.200 0.874 0.381 0.900 0.500 CB 1.494 11 residues pruned to eliminate duplicates Z: 25 36.865 2.331 0.818 0.601 0.917 0.667 CB 1.760 18 residues pruned to eliminate duplicates Z: 11 23.368 2.182 0.532 0.899 1.000 0.600 CA 1.580 11 residues pruned to eliminate duplicates Z: 19 40.477 2.264 0.666 0.891 1.000 0.889 CB 1.818 19 residues pruned to eliminate duplicates Z: 23 41.303 2.491 1.105 0.527 0.909 0.682 CB 1.799 25 residues pruned to eliminate duplicates Z: 53 46.703 2.290 0.871 0.429 0.962 0.538 CB 1.692 24 residues pruned to eliminate duplicates Z: 25 75.761 2.422 1.300 0.918 1.000 0.833 C 1.958 24 residues pruned to eliminate duplicates Z: 25 68.516 2.431 1.156 0.890 0.958 0.833 C 2.004 25 residues pruned to eliminate duplicates Z: 11 22.550 2.197 0.390 0.909 1.000 0.900 CA 1.658 11 residues pruned to eliminate duplicates Z: 19 48.044 2.289 0.864 0.918 1.000 0.944 CB 1.872 19 residues pruned to eliminate duplicates Z: 24 33.593 2.332 0.929 0.506 0.913 0.696 CB 1.695 24 residues pruned to eliminate duplicates Z: 19 41.405 2.209 0.776 0.896 1.000 0.889 CB 1.782 19 residues pruned to eliminate duplicates Z: 38 56.582 2.543 1.018 0.499 0.919 0.676 CB 1.975 38 residues pruned to eliminate duplicates Z: 13 30.912 2.231 0.983 0.767 0.917 0.750 CB 1.737 13 residues pruned to eliminate duplicates Z: 24 42.603 2.449 1.221 0.524 0.826 0.696 CB 1.932 24 residues pruned to eliminate duplicates Z: 20 42.040 2.199 0.745 0.912 1.000 0.842 CA 1.780 20 residues pruned to eliminate duplicates Z: 6 17.290 2.205 0.575 0.761 1.000 0.800 CA 1.766 6 residues pruned to eliminate duplicates Z: 10 18.766 1.991 0.710 0.786 1.000 0.667 C 1.428 10 residues pruned to eliminate duplicates Z: 14 22.907 2.268 0.946 0.479 0.846 0.692 CB 1.737 14 residues pruned to eliminate duplicates Z: 10 11.932 1.926 0.728 0.445 0.889 0.556 CA 1.423 10 residues pruned to eliminate duplicates Z: 20 44.869 2.187 0.869 0.910 1.000 0.632 CB 1.785 20 residues pruned to eliminate duplicates Z: 26 49.433 2.455 1.208 0.523 0.920 0.680 CB 1.939 26 residues pruned to eliminate duplicates Z: 10 14.780 1.891 0.635 0.763 0.889 0.556 CA 1.419 10 residues pruned to eliminate duplicates Z: 25 74.206 2.439 1.325 0.909 0.958 0.875 C 1.978 25 residues pruned to eliminate duplicates Z: 12 15.173 2.174 0.875 0.400 0.727 0.545 CA 1.715 12 residues pruned to eliminate duplicates Z: 25 79.805 2.423 1.517 0.898 0.958 0.750 C 1.994 25 residues pruned to eliminate duplicates Z: 20 46.147 2.185 0.917 0.933 1.000 0.947 CA 1.764 20 residues pruned to eliminate duplicates Z: 17 32.790 2.312 1.066 0.551 0.875 0.562 CB 1.866 17 residues pruned to eliminate duplicates Z: 7 12.657 1.780 0.560 0.770 1.000 0.667 CA 1.465 7 residues pruned to eliminate duplicates Z: 20 38.526 2.130 0.822 0.897 1.000 0.737 CB 1.629 20 residues pruned to eliminate duplicates Z: 15 24.821 2.316 0.917 0.536 0.857 0.714 C 1.683 15 residues pruned to eliminate duplicates Z: 20 46.114 2.133 0.986 0.954 1.000 0.895 CA 1.718 20 residues pruned to eliminate duplicates Z: 10 17.728 2.313 0.257 0.864 0.889 0.778 CB 1.676 10 residues pruned to eliminate duplicates Z: 23 30.414 2.378 0.790 0.419 0.864 0.591 CB 1.918 23 residues pruned to eliminate duplicates Z: 46 56.098 2.506 0.974 0.464 0.911 0.467 CB 1.925 46 residues pruned to eliminate duplicates Z: 18 38.229 2.269 0.554 0.930 1.000 1.000 CB 1.839 18 residues pruned to eliminate duplicates Z: 21 36.561 2.106 0.619 0.892 1.000 0.850 CB 1.722 21 residues pruned to eliminate duplicates Z: 25 55.918 2.389 0.939 0.873 0.917 0.833 C 1.958 25 residues pruned to eliminate duplicates Z: 10 20.512 2.021 0.635 0.839 1.000 0.667 C 1.544 10 residues pruned to eliminate duplicates Z: 25 79.640 2.433 1.510 0.912 0.958 0.750 C 1.969 24 residues pruned to eliminate duplicates Z: 25 65.843 2.419 1.206 0.895 0.917 0.875 CB 1.970 25 residues pruned to eliminate duplicates Z: 30 44.926 2.271 0.810 0.703 0.897 0.655 CB 1.882 30 residues pruned to eliminate duplicates Z: 10 17.465 1.919 0.852 0.520 1.000 0.556 CA 1.606 10 residues pruned to eliminate duplicates Z: 25 63.898 2.381 0.995 0.898 1.000 0.708 CB 1.965 25 residues pruned to eliminate duplicates Z: 25 38.665 2.370 1.215 0.518 0.833 0.792 CB 1.772 24 residues pruned to eliminate duplicates Z: 39 36.109 2.256 0.842 0.401 0.921 0.658 CB 1.698 39 residues pruned to eliminate duplicates Z: 24 73.514 2.435 1.435 0.911 0.957 0.783 C 1.916 24 residues pruned to eliminate duplicates Z: 11 20.614 2.168 0.250 0.892 1.000 0.800 CA 1.727 11 residues pruned to eliminate duplicates Z: 20 42.641 2.184 0.833 0.895 1.000 0.895 CB 1.752 20 residues pruned to eliminate duplicates Z: 46 40.668 2.258 0.874 0.436 0.956 0.667 CB 1.601 46 residues pruned to eliminate duplicates Z: 6 4.124 1.677 0.723 0.797 0.800 0.600 CB 0.615 6 residues pruned to eliminate duplicates Z: 25 34.821 2.366 0.745 0.544 0.917 0.667 CB 1.799 25 residues pruned to eliminate duplicates Z: 10 15.333 1.956 0.934 0.793 0.778 0.556 C 1.343 10 residues pruned to eliminate duplicates Z: 18 27.560 2.330 0.780 0.483 0.824 0.647 C 1.990 18 residues pruned to eliminate duplicates Z: 9 22.214 2.327 0.407 0.912 1.000 0.750 CA 1.699 9 residues pruned to eliminate duplicates Z: 9 9.063 1.896 1.027 0.580 0.875 0.875 CB 0.882 9 residues pruned to eliminate duplicates Z: 13 21.046 2.335 0.992 0.496 0.750 0.583 CB 1.748 13 residues pruned to eliminate duplicates Z: 16 26.969 2.142 0.948 0.558 1.000 0.733 CB 1.577 16 residues pruned to eliminate duplicates Z: 22 31.159 2.307 0.930 0.581 0.857 0.714 CB 1.648 22 residues pruned to eliminate duplicates Z: 20 35.883 2.196 0.600 0.895 0.947 0.895 CB 1.773 20 residues pruned to eliminate duplicates Z: 8 12.437 1.922 1.027 0.561 0.714 0.714 CA 1.591 8 residues pruned to eliminate duplicates Z: 18 37.416 2.442 1.227 0.511 0.882 0.706 CB 1.870 18 residues pruned to eliminate duplicates Z: 36 32.831 2.240 0.823 0.464 0.914 0.571 CB 1.543 36 residues pruned to eliminate duplicates Z: 25 69.675 2.358 1.257 0.923 1.000 0.833 CB 1.878 25 residues pruned to eliminate duplicates Z: 20 41.125 2.094 0.975 0.874 1.000 0.895 CA 1.661 20 residues pruned to eliminate duplicates Z: 7 6.011 1.920 0.601 0.375 0.667 0.500 CA 1.368 7 residues pruned to eliminate duplicates Z: 20 35.764 2.147 0.685 0.889 1.000 0.895 CB 1.632 20 residues pruned to eliminate duplicates Z: 29 48.411 2.270 0.887 0.745 0.929 0.857 C 1.848 29 residues pruned to eliminate duplicates Z: 12 21.859 2.002 0.584 0.905 1.000 0.636 CA 1.480 12 residues pruned to eliminate duplicates Z: 20 34.364 2.241 0.840 0.601 0.947 0.632 C 1.834 20 residues pruned to eliminate duplicates Z: 44 49.068 2.416 0.914 0.460 0.907 0.395 CB 1.858 44 residues pruned to eliminate duplicates Z: 22 47.533 2.372 0.945 0.633 1.000 0.810 CA 1.984 25 residues pruned to eliminate duplicates Z: 9 18.036 2.334 0.235 0.831 1.000 0.625 CB 1.662 9 residues pruned to eliminate duplicates Z: 19 38.092 2.179 0.642 0.926 1.000 0.889 CB 1.759 19 residues pruned to eliminate duplicates Z: 20 46.833 2.196 0.922 0.929 1.000 0.842 CB 1.781 20 residues pruned to eliminate duplicates Z: 9 7.201 1.602 -0.111 0.860 1.000 0.750 CA 1.315 9 residues pruned to eliminate duplicates Z: 7 14.579 1.897 0.426 0.840 1.000 0.667 CA 1.642 7 residues pruned to eliminate duplicates Z: 6 5.445 1.501 -0.005 0.813 1.000 1.000 C 1.242 6 residues pruned to eliminate duplicates Z: 8 10.499 2.058 1.278 0.535 1.000 0.714 CB 0.818 5 residues pruned to eliminate duplicates Z: 19 36.527 2.261 0.543 0.901 1.000 0.944 CB 1.763 19 residues pruned to eliminate duplicates Z: 20 17.367 2.072 0.999 0.388 0.789 0.684 CB 1.373 20 residues pruned to eliminate duplicates Z: 14 25.652 2.357 1.092 0.485 0.923 0.538 CB 1.587 14 residues pruned to eliminate duplicates Z: 12 18.187 2.242 0.926 0.483 0.818 0.727 CB 1.579 12 residues pruned to eliminate duplicates Z: 10 23.068 2.238 0.492 0.890 1.000 0.778 CA 1.657 10 residues pruned to eliminate duplicates Z: 9 8.733 1.956 0.278 0.494 0.750 0.625 CB 1.658 9 residues pruned to eliminate duplicates Z: 8 8.598 1.799 0.091 0.898 1.000 1.000 CB 1.185 8 residues pruned to eliminate duplicates Z: 11 19.939 2.252 0.745 0.523 0.900 0.500 CB 1.743 11 residues pruned to eliminate duplicates Z: 7 10.347 1.792 0.632 0.795 1.000 0.833 CB 1.115 7 residues pruned to eliminate duplicates Z: 8 14.011 2.098 0.695 0.845 0.857 0.714 CB 1.292 8 residues pruned to eliminate duplicates Z: 22 32.031 2.408 0.683 0.436 1.000 0.524 CA 1.842 22 residues pruned to eliminate duplicates Z: 17 37.120 2.349 0.868 0.563 1.000 0.688 CA 1.989 17 residues pruned to eliminate duplicates Z: 7 9.266 1.882 0.417 0.714 0.833 0.833 CA 1.402 7 residues pruned to eliminate duplicates Z: 7 16.274 2.067 0.794 0.666 1.000 0.667 N 1.537 7 residues pruned to eliminate duplicates Z: 19 39.571 2.214 0.729 0.915 1.000 0.889 CB 1.723 19 residues pruned to eliminate duplicates Z: 25 37.767 2.410 0.907 0.524 0.917 0.708 CB 1.786 25 residues pruned to eliminate duplicates Z: 43 62.772 2.297 0.864 0.664 1.000 0.810 CB 1.944 43 residues pruned to eliminate duplicates Z: 13 13.421 1.984 0.882 0.580 0.917 0.583 CB 1.048 13 residues pruned to eliminate duplicates Z: 10 22.407 2.310 0.373 0.911 1.000 1.000 CB 1.669 10 residues pruned to eliminate duplicates Z: 9 8.913 1.729 0.061 0.911 1.000 0.875 CB 1.217 9 residues pruned to eliminate duplicates Z: 53 56.868 2.493 0.986 0.434 0.904 0.615 CB 1.886 53 residues pruned to eliminate duplicates Z: 10 19.339 2.237 0.212 0.900 1.000 0.889 CA 1.698 10 residues pruned to eliminate duplicates Z: 17 29.306 2.324 0.793 0.518 0.875 0.750 C 1.974 17 residues pruned to eliminate duplicates Z: 7 11.461 2.114 0.696 0.568 1.000 0.667 CB 1.222 7 residues pruned to eliminate duplicates Z: 20 31.260 2.279 0.618 0.561 0.947 0.737 CA 1.935 20 residues pruned to eliminate duplicates Z: 7 7.459 1.964 -0.182 0.893 1.000 1.000 CB 1.361 7 residues pruned to eliminate duplicates Z: 8 10.753 1.738 0.513 0.771 0.857 0.429 CB 1.419 8 residues pruned to eliminate duplicates Z: 9 7.081 1.670 -0.146 0.889 1.000 0.750 CA 1.263 9 residues pruned to eliminate duplicates Z: 39 35.271 2.248 0.773 0.460 0.947 0.605 CB 1.579 39 residues pruned to eliminate duplicates Z: 17 27.968 2.093 0.769 0.561 1.000 0.500 C 1.780 17 residues pruned to eliminate duplicates Z: 9 11.057 1.633 0.373 0.915 1.000 0.875 CA 1.232 9 residues pruned to eliminate duplicates Z: 9 12.700 1.804 0.689 0.611 1.000 0.375 CB 1.326 9 residues pruned to eliminate duplicates Z: 13 17.090 2.188 0.711 0.433 0.833 0.583 CA 1.695 13 residues pruned to eliminate duplicates Z: 18 37.562 2.363 0.839 0.589 0.941 0.647 C 2.045 18 residues pruned to eliminate duplicates Z: 43 52.494 2.260 0.873 0.690 0.929 0.762 CB 1.732 43 residues pruned to eliminate duplicates Z: 7 5.471 1.650 0.055 0.573 0.833 0.667 CB 1.435 Z: 10 14.395 2.070 0.970 0.572 0.889 0.667 CB 1.235 9 residues pruned to eliminate duplicates Z: 8 8.683 1.841 -0.073 0.910 1.000 1.000 CB 1.364 8 residues pruned to eliminate duplicates Z: 10 7.695 1.939 1.042 0.443 0.667 0.444 CB 1.031 10 residues pruned to eliminate duplicates Z: 27 58.522 2.560 1.287 0.518 0.923 0.769 CA 2.086 27 residues pruned to eliminate duplicates Z: 18 38.812 2.394 1.163 0.540 0.941 0.765 CB 1.856 18 residues pruned to eliminate duplicates Z: 11 20.833 2.308 1.055 0.509 0.900 0.800 CA 1.529 10 residues pruned to eliminate duplicates Z: 21 41.875 2.180 0.927 0.862 0.950 0.900 CB 1.722 21 residues pruned to eliminate duplicates Z: 42 64.837 2.352 0.959 0.709 0.927 0.756 CB 1.962 43 residues pruned to eliminate duplicates Z: 40 62.801 2.364 0.884 0.726 0.949 0.821 C 1.941 40 residues pruned to eliminate duplicates Z: 24 67.612 2.458 1.134 0.926 0.957 0.870 C 1.970 24 residues pruned to eliminate duplicates Z: 19 39.690 2.238 0.620 0.914 1.000 1.000 CA 1.825 19 residues pruned to eliminate duplicates Z: 8 11.840 1.706 0.497 0.901 1.000 0.571 CB 1.251 8 residues pruned to eliminate duplicates Z: 54 42.352 2.305 0.834 0.428 0.868 0.453 CB 1.709 54 residues pruned to eliminate duplicates Z: 24 36.563 2.354 0.855 0.531 0.957 0.652 CB 1.770 24 residues pruned to eliminate duplicates Z: 8 8.976 1.829 -0.001 0.923 1.000 1.000 CB 1.304 8 residues pruned to eliminate duplicates Z: 7 9.388 2.098 0.163 0.680 1.000 0.667 CA 1.332 7 residues pruned to eliminate duplicates Z: 12 17.814 2.041 0.976 0.630 0.818 0.545 CB 1.441 15 residues pruned to eliminate duplicates Z: 14 66.918 2.596 1.575 0.846 1.000 1.000 CA 2.062 15 residues pruned to eliminate duplicates Z: 24 64.966 2.348 1.141 0.916 1.000 0.870 C 1.903 24 residues pruned to eliminate duplicates Z: 6 4.766 1.605 -0.106 0.597 1.000 0.600 C 1.355 Z: 16 20.481 2.168 0.851 0.494 0.800 0.400 CB 1.658 16 residues pruned to eliminate duplicates Z: 10 20.446 2.322 1.098 0.220 1.000 0.556 CA 1.942 10 residues pruned to eliminate duplicates Z: 8 8.237 1.702 0.205 0.896 1.000 1.000 CB 1.087 8 residues pruned to eliminate duplicates Z: 12 27.496 2.405 1.075 0.452 0.909 0.727 C 1.919 12 residues pruned to eliminate duplicates Z: 12 27.590 2.189 0.842 0.788 0.909 0.818 C 1.763 12 residues pruned to eliminate duplicates Z: 21 23.803 2.313 0.643 0.296 0.900 0.500 CA 1.956 21 residues pruned to eliminate duplicates Z: 9 3.305 1.734 0.667 0.182 0.500 0.375 C 1.185 9 residues pruned to eliminate duplicates 6 0.588 1.588 -0.163 0.298 0.600 0.400 CB 0.413 ? Z: 16 46.886 2.666 1.232 0.552 0.933 0.800 CB 2.072 16 residues pruned to eliminate duplicates Z: 23 85.502 2.478 1.584 0.925 1.000 0.864 C 1.998 23 residues pruned to eliminate duplicates Z: 24 49.797 2.459 1.390 0.537 0.870 0.783 CB 1.960 24 residues pruned to eliminate duplicates Z: 16 15.420 1.947 0.522 0.502 0.933 0.600 CB 1.437 16 residues pruned to eliminate duplicates Z: 6 6.324 1.589 0.387 0.799 1.000 0.600 CA 0.988 6 residues pruned to eliminate duplicates Z: 19 29.724 2.365 1.031 0.474 0.889 0.778 CB 1.685 19 residues pruned to eliminate duplicates Z: 6 8.113 1.740 0.150 0.822 1.000 0.800 CB 1.373 5 residues pruned to eliminate duplicates Z: 6 2.982 1.728 0.250 0.310 0.600 0.600 C 1.271 6 residues pruned to eliminate duplicates Z: 6 10.406 2.173 0.083 0.632 1.000 1.000 CA 1.746 6 residues pruned to eliminate duplicates Z: 24 80.855 2.446 1.466 0.936 1.000 0.870 C 1.946 24 residues pruned to eliminate duplicates Z: 6 2.376 1.308 0.177 0.380 0.800 0.400 CB 0.981 Z: 10 18.217 2.171 0.152 0.920 1.000 1.000 CB 1.710 10 residues pruned to eliminate duplicates Z: 25 49.921 2.484 1.285 0.513 0.958 0.750 CB 1.849 25 residues pruned to eliminate duplicates Z: 6 3.476 1.608 0.409 0.392 0.600 0.600 C 1.282 6 residues pruned to eliminate duplicates Z: 6 9.807 2.230 0.052 0.801 0.800 0.600 CB 1.796 6 residues pruned to eliminate duplicates Z: 27 37.638 2.394 0.894 0.435 0.923 0.385 CB 1.886 27 residues pruned to eliminate duplicates Z: 29 43.570 2.230 0.665 0.739 0.964 0.857 CB 1.856 29 residues pruned to eliminate duplicates Z: 17 20.122 2.238 0.526 0.454 0.938 0.438 CA 1.647 17 residues pruned to eliminate duplicates Z: 66 60.863 2.440 1.009 0.428 0.877 0.662 CB 1.892 66 residues pruned to eliminate duplicates Z: 19 42.887 2.192 0.781 0.956 1.000 0.944 CA 1.777 19 residues pruned to eliminate duplicates Z: 13 2.972 1.540 0.150 0.126 0.750 0.333 C 1.031 5 residues pruned to eliminate duplicates Z: 51 40.831 2.234 0.860 0.382 0.960 0.620 CB 1.641 51 residues pruned to eliminate duplicates Z: 58 59.801 2.473 1.022 0.472 0.877 0.544 CB 1.858 58 residues pruned to eliminate duplicates Z: 9 11.363 1.902 0.809 0.460 0.875 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 18 16.596 1.982 0.471 0.506 1.000 0.529 CB 1.373 18 residues pruned to eliminate duplicates 6 0.945 1.208 0.645 0.299 0.800 0.400 CB 0.333 ? Z: 39 55.889 2.521 1.025 0.452 0.947 0.500 CB 1.968 44 residues pruned to eliminate duplicates Z: 29 43.027 2.422 0.962 0.469 0.964 0.571 CB 1.832 29 residues pruned to eliminate duplicates Z: 9 8.788 1.825 0.417 0.477 1.000 0.875 CB 1.230 9 residues pruned to eliminate duplicates Z: 11 24.684 2.100 0.769 0.707 1.000 0.800 CB 1.741 11 residues pruned to eliminate duplicates Z: 19 16.854 1.914 0.522 0.534 0.944 0.611 CB 1.397 19 residues pruned to eliminate duplicates Z: 9 12.814 2.042 0.751 0.511 0.875 0.750 CA 1.433 9 residues pruned to eliminate duplicates Z: 11 12.491 2.061 0.821 0.383 0.700 0.500 CB 1.703 11 residues pruned to eliminate duplicates Z: 17 43.948 2.468 1.277 0.557 0.938 0.812 CA 1.972 27 residues pruned to eliminate duplicates Z: 19 35.834 2.378 0.819 0.594 0.889 0.778 C 2.008 19 residues pruned to eliminate duplicates Z: 32 26.977 2.116 0.814 0.393 0.871 0.452 CB 1.624 32 residues pruned to eliminate duplicates Z: 31 43.010 2.345 1.019 0.406 0.933 0.600 C 1.962 31 residues pruned to eliminate duplicates Z: 9 34.205 2.450 0.928 0.904 1.000 0.875 CA 1.823 9 residues pruned to eliminate duplicates Z: 9 12.148 1.788 0.503 0.742 0.875 0.875 CB 1.471 9 residues pruned to eliminate duplicates Z: 10 6.410 1.908 0.542 0.314 0.556 0.333 C 1.605 10 residues pruned to eliminate duplicates Z: 9 7.823 1.622 0.384 0.700 0.875 0.750 CA 1.173 9 residues pruned to eliminate duplicates Z: 22 26.271 2.212 0.639 0.519 0.857 0.619 CB 1.810 22 residues pruned to eliminate duplicates Z: 19 21.727 2.232 0.473 0.471 0.944 0.444 C 1.698 19 residues pruned to eliminate duplicates Z: 45 43.529 2.333 1.005 0.421 0.841 0.364 CB 1.810 45 residues pruned to eliminate duplicates Z: 14 28.440 1.998 0.772 0.854 1.000 0.923 C 1.645 14 residues pruned to eliminate duplicates Z: 25 60.495 2.388 1.009 0.834 1.000 0.875 C 1.929 25 residues pruned to eliminate duplicates Z: 12 17.186 2.358 0.574 0.350 0.909 0.636 CB 1.806 12 residues pruned to eliminate duplicates Z: 6 9.972 1.813 0.506 0.704 1.000 1.000 CB 1.356 6 residues pruned to eliminate duplicates Z: 15 29.515 2.210 1.114 0.613 0.857 0.500 CA 1.770 15 residues pruned to eliminate duplicates Z: 19 61.646 2.445 1.370 0.870 0.944 0.944 CA 1.938 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 9.478 1.722 0.707 0.531 1.000 0.800 C 1.398 5 residues pruned to eliminate duplicates Z: 6 6.055 1.685 0.469 0.439 1.000 0.400 C 1.164 6 residues pruned to eliminate duplicates Z: 19 30.802 2.269 0.791 0.517 0.944 0.556 C 1.860 19 residues pruned to eliminate duplicates Z: 25 29.793 2.311 0.692 0.475 0.875 0.542 CB 1.824 25 residues pruned to eliminate duplicates Z: 17 30.349 2.403 0.801 0.561 0.875 0.625 CB 1.888 17 residues pruned to eliminate duplicates Z: 23 38.647 2.392 0.787 0.620 0.909 0.682 CB 1.894 21 residues pruned to eliminate duplicates Z: 7 7.347 2.256 0.013 0.379 0.833 0.667 CA 1.792 7 residues pruned to eliminate duplicates Z: 24 38.308 2.401 0.683 0.591 0.957 0.652 CB 1.895 24 residues pruned to eliminate duplicates Z: 17 20.074 2.265 0.549 0.482 0.875 0.500 CA 1.664 17 residues pruned to eliminate duplicates Z: 25 42.530 2.448 0.926 0.550 0.917 0.667 CB 1.914 25 residues pruned to eliminate duplicates Z: 21 15.694 2.101 0.413 0.416 0.750 0.350 C 1.720 8 residues pruned to eliminate duplicates Z: 6 2.938 1.501 0.009 0.353 1.000 0.800 C 1.018 6 residues pruned to eliminate duplicates Z: 9 11.434 2.073 1.037 0.527 0.750 0.750 CB 1.243 9 residues pruned to eliminate duplicates Z: 19 38.374 2.489 1.229 0.458 0.889 0.778 CB 1.915 19 residues pruned to eliminate duplicates Z: 40 58.893 2.525 1.042 0.487 0.949 0.615 CB 1.953 40 residues pruned to eliminate duplicates Z: 64 67.972 2.543 0.999 0.475 0.921 0.556 CB 1.877 60 residues pruned to eliminate duplicates Z: 7 7.250 1.647 0.915 0.539 0.833 0.833 CB 1.084 6 residues pruned to eliminate duplicates Z: 6 6.040 1.830 1.163 0.339 0.600 0.400 N 1.355 6 residues pruned to eliminate duplicates Z: 20 31.643 2.406 1.029 0.432 0.895 0.737 CB 1.783 20 residues pruned to eliminate duplicates Z: 17 47.546 2.631 1.369 0.543 0.875 0.812 CB 2.090 17 residues pruned to eliminate duplicates Z: 26 49.409 2.516 1.224 0.497 0.920 0.800 CB 1.925 26 residues pruned to eliminate duplicates Z: 62 68.662 2.577 1.093 0.465 0.885 0.557 CB 1.907 62 residues pruned to eliminate duplicates Z: 29 56.750 2.545 1.239 0.464 0.929 0.643 CB 2.103 29 residues pruned to eliminate duplicates Z: 26 51.574 2.524 1.210 0.494 0.960 0.800 CB 1.937 26 residues pruned to eliminate duplicates Z: 14 30.862 2.281 1.174 0.523 0.923 0.538 CB 1.829 14 residues pruned to eliminate duplicates Z: 18 40.983 2.590 1.177 0.504 0.882 0.824 CA 1.990 18 residues pruned to eliminate duplicates Z: 17 24.496 2.171 1.280 0.369 0.812 0.375 CB 1.753 17 residues pruned to eliminate duplicates Z: 17 18.537 2.076 0.876 0.511 0.938 0.500 CB 1.255 17 residues pruned to eliminate duplicates Z: 15 21.521 2.265 1.203 0.512 0.786 0.571 CB 1.450 15 residues pruned to eliminate duplicates Z: 23 46.420 2.554 1.387 0.484 0.818 0.727 CB 2.016 23 residues pruned to eliminate duplicates Z: 14 30.767 2.341 1.315 0.526 0.846 0.615 CB 1.813 14 residues pruned to eliminate duplicates Z: 40 57.797 2.524 1.001 0.491 0.949 0.641 CB 1.949 40 residues pruned to eliminate duplicates Z: 72 70.908 2.486 1.092 0.456 0.930 0.563 CB 1.821 71 residues pruned to eliminate duplicates Z: 6 9.356 2.124 0.986 0.296 0.800 0.600 C 1.558 6 residues pruned to eliminate duplicates Z: 64 69.234 2.552 1.027 0.468 0.905 0.603 CB 1.925 64 residues pruned to eliminate duplicates Z: 64 69.243 2.520 1.059 0.478 0.905 0.540 CB 1.900 64 residues pruned to eliminate duplicates Z: 41 55.514 2.460 1.023 0.467 0.950 0.650 CB 1.920 41 residues pruned to eliminate duplicates Z: 63 67.340 2.560 1.046 0.471 0.887 0.548 CB 1.896 63 residues pruned to eliminate duplicates Z: 46 50.523 2.491 0.878 0.409 0.911 0.467 CB 1.945 46 residues pruned to eliminate duplicates Z: 43 51.697 2.490 0.904 0.449 0.929 0.405 CB 1.909 43 residues pruned to eliminate duplicates Z: 24 28.556 2.217 0.741 0.382 0.957 0.435 CA 1.829 24 residues pruned to eliminate duplicates Z: 64 69.171 2.551 1.013 0.483 0.905 0.587 CB 1.908 64 residues pruned to eliminate duplicates Z: 40 61.219 2.544 1.044 0.496 0.974 0.692 CB 1.943 40 residues pruned to eliminate duplicates Z: 44 52.090 2.454 0.909 0.473 0.930 0.558 CB 1.875 44 residues pruned to eliminate duplicates Z: 50 60.711 2.429 1.222 0.471 0.898 0.531 CB 1.844 64 residues pruned to eliminate duplicates Z: 9 30.988 2.498 0.718 0.877 1.000 0.625 CB 1.854 9 residues pruned to eliminate duplicates Z: 43 53.566 2.505 1.011 0.451 0.905 0.452 CB 1.908 43 residues pruned to eliminate duplicates Z: 64 68.020 2.520 1.034 0.462 0.905 0.492 CB 1.921 64 residues pruned to eliminate duplicates Z: 45 43.276 2.410 0.864 0.419 0.864 0.455 CB 1.830 45 residues pruned to eliminate duplicates Z: 64 71.816 2.552 1.030 0.472 0.937 0.603 CB 1.919 64 residues pruned to eliminate duplicates Z: 46 52.295 2.493 0.983 0.448 0.889 0.422 CB 1.870 46 residues pruned to eliminate duplicates Z: 63 69.987 2.567 1.027 0.482 0.903 0.548 CB 1.926 63 residues pruned to eliminate duplicates Z: 21 33.224 2.537 0.937 0.474 0.800 0.500 CB 1.939 21 residues pruned to eliminate duplicates Z: 65 71.536 2.495 1.124 0.470 0.922 0.500 CB 1.887 65 residues pruned to eliminate duplicates Z: 8 13.377 2.080 0.784 0.435 1.000 0.571 CB 1.458 8 residues pruned to eliminate duplicates Z: 63 75.779 2.566 1.122 0.493 0.919 0.532 CB 1.936 63 residues pruned to eliminate duplicates Z: 64 68.566 2.501 1.115 0.459 0.889 0.508 CB 1.915 64 residues pruned to eliminate duplicates Z: 64 69.681 2.548 1.059 0.471 0.905 0.556 CB 1.905 64 residues pruned to eliminate duplicates Z: 62 73.398 2.555 1.104 0.477 0.934 0.574 CB 1.914 62 residues pruned to eliminate duplicates Z: 26 37.582 2.492 0.967 0.487 0.880 0.480 CB 1.766 26 residues pruned to eliminate duplicates Z: 63 72.786 2.569 1.053 0.487 0.919 0.532 CB 1.931 63 residues pruned to eliminate duplicates Z: 46 57.194 2.500 1.070 0.439 0.889 0.467 CB 1.973 46 residues pruned to eliminate duplicates Z: 64 74.563 2.521 1.066 0.496 0.937 0.587 CB 1.934 64 residues pruned to eliminate duplicates Z: 26 37.517 2.416 0.989 0.480 0.880 0.520 CB 1.811 26 residues pruned to eliminate duplicates Z: 42 58.732 2.548 1.085 0.464 0.927 0.537 CB 1.931 42 residues pruned to eliminate duplicates Z: 62 76.017 2.574 1.105 0.486 0.934 0.525 CB 1.951 63 residues pruned to eliminate duplicates Z: 9 19.451 2.175 0.759 0.733 1.000 0.375 CA 1.457 9 residues pruned to eliminate duplicates Z: 43 52.882 2.462 0.957 0.442 0.952 0.405 CB 1.887 43 residues pruned to eliminate duplicates Z: 64 71.952 2.513 1.120 0.472 0.921 0.524 CB 1.901 64 residues pruned to eliminate duplicates Z: 26 36.434 2.410 0.968 0.458 0.920 0.480 CB 1.743 26 residues pruned to eliminate duplicates Z: 63 68.790 2.551 1.002 0.484 0.903 0.548 CB 1.925 63 residues pruned to eliminate duplicates Z: 27 36.937 2.425 0.930 0.475 0.885 0.462 CB 1.796 27 residues pruned to eliminate duplicates Z: 21 41.295 2.284 0.766 0.785 0.950 0.750 CB 1.874 21 residues pruned to eliminate duplicates Z: 30 46.718 2.313 0.846 0.666 0.931 0.724 C 1.872 30 residues pruned to eliminate duplicates Z: 29 44.215 2.329 0.790 0.688 0.929 0.679 C 1.816 29 residues pruned to eliminate duplicates Z: 22 38.949 2.250 0.745 0.760 0.952 0.857 CA 1.803 22 residues pruned to eliminate duplicates Z: 20 43.881 2.171 0.906 0.911 1.000 0.895 CB 1.725 20 residues pruned to eliminate duplicates Z: 30 42.379 2.244 0.846 0.728 0.897 0.897 C 1.725 30 residues pruned to eliminate duplicates Z: 29 47.387 2.348 0.824 0.707 0.929 0.821 C 1.866 29 residues pruned to eliminate duplicates Z: 30 49.218 2.300 0.865 0.693 0.966 0.724 C 1.850 30 residues pruned to eliminate duplicates Z: 23 39.309 2.185 0.795 0.766 0.955 0.773 CA 1.768 23 residues pruned to eliminate duplicates Z: 29 48.554 2.299 0.839 0.727 0.964 0.821 C 1.834 29 residues pruned to eliminate duplicates Z: 38 43.390 2.101 0.943 0.665 0.892 0.730 C 1.682 38 residues pruned to eliminate duplicates Z: 30 41.495 2.289 0.600 0.730 0.966 0.759 C 1.771 30 residues pruned to eliminate duplicates Z: 29 53.180 2.345 0.866 0.735 1.000 0.786 C 1.860 29 residues pruned to eliminate duplicates Z: 30 50.573 2.297 0.793 0.731 1.000 0.828 C 1.853 30 residues pruned to eliminate duplicates Z: 31 47.671 2.281 0.811 0.696 0.967 0.700 C 1.823 31 residues pruned to eliminate duplicates Z: 29 48.168 2.355 0.762 0.728 0.964 0.786 C 1.854 29 residues pruned to eliminate duplicates Z: 29 52.323 2.314 0.952 0.689 0.964 0.750 CB 1.909 29 residues pruned to eliminate duplicates Z: 28 49.893 2.348 0.848 0.699 0.963 0.815 CA 1.916 28 residues pruned to eliminate duplicates Z: 28 45.098 2.313 0.771 0.698 0.926 0.704 CB 1.909 28 residues pruned to eliminate duplicates Z: 30 51.903 2.269 0.845 0.749 1.000 0.759 C 1.844 30 residues pruned to eliminate duplicates Z: 29 51.360 2.335 0.927 0.749 0.929 0.786 C 1.860 29 residues pruned to eliminate duplicates Z: 40 67.851 2.408 1.033 0.679 0.974 0.795 C 1.932 40 residues pruned to eliminate duplicates Z: 40 65.594 2.407 0.943 0.703 0.949 0.769 C 1.967 40 residues pruned to eliminate duplicates Z: 40 66.004 2.422 1.065 0.694 0.923 0.821 C 1.917 40 residues pruned to eliminate duplicates Z: 42 56.847 2.338 0.855 0.652 0.927 0.707 C 1.917 42 residues pruned to eliminate duplicates Z: 20 33.574 2.228 0.971 0.556 0.895 0.632 C 1.857 20 residues pruned to eliminate duplicates Z: 42 69.363 2.366 0.925 0.721 1.000 0.780 CB 1.947 42 residues pruned to eliminate duplicates Z: 14 22.739 2.236 1.059 0.401 0.923 0.692 C 1.647 14 residues pruned to eliminate duplicates Z: 17 30.254 2.288 0.980 0.515 0.875 0.625 CA 1.880 17 residues pruned to eliminate duplicates Z: 17 21.820 2.182 0.791 0.387 0.938 0.625 CB 1.678 17 residues pruned to eliminate duplicates Z: 19 26.671 2.155 0.902 0.501 0.944 0.667 CB 1.622 19 residues pruned to eliminate duplicates Z: 16 31.273 2.371 1.041 0.475 0.933 0.600 C 1.835 16 residues pruned to eliminate duplicates Z: 14 20.014 2.198 0.751 0.438 0.923 0.692 CB 1.665 14 residues pruned to eliminate duplicates Z: 15 38.823 2.424 0.893 0.648 1.000 0.714 C 1.969 15 residues pruned to eliminate duplicates Z: 23 41.960 2.503 1.048 0.524 0.909 0.682 CB 1.875 23 residues pruned to eliminate duplicates Z: 19 30.952 2.431 0.889 0.480 0.889 0.722 CB 1.823 19 residues pruned to eliminate duplicates Z: 18 27.924 2.424 0.718 0.475 0.882 0.529 CB 1.891 18 residues pruned to eliminate duplicates Z: 19 28.291 2.396 0.858 0.467 0.889 0.778 CB 1.744 19 residues pruned to eliminate duplicates Z: 23 38.521 2.470 0.989 0.527 0.909 0.773 CB 1.792 23 residues pruned to eliminate duplicates Z: 23 40.784 2.520 1.097 0.534 0.864 0.818 CB 1.842 23 residues pruned to eliminate duplicates Z: 73 72.369 2.439 1.094 0.474 0.931 0.667 CB 1.844 81 residues pruned to eliminate duplicates Z: 7 12.440 2.032 1.370 0.378 0.833 0.500 C 1.440 7 residues pruned to eliminate duplicates Z: 36 27.495 2.112 0.747 0.383 0.914 0.486 CB 1.560 36 residues pruned to eliminate duplicates Z: 18 33.822 2.422 1.209 0.523 0.824 0.706 CB 1.820 18 residues pruned to eliminate duplicates Z: 27 39.017 2.353 0.987 0.489 0.923 0.692 CB 1.793 27 residues pruned to eliminate duplicates Z: 15 14.773 2.067 0.731 0.412 0.857 0.429 CB 1.413 15 residues pruned to eliminate duplicates Z: 6 2.700 1.717 0.873 0.265 0.400 0.200 CB 1.227 6 residues pruned to eliminate duplicates Z: 25 37.013 2.407 0.930 0.529 0.875 0.708 CB 1.805 25 residues pruned to eliminate duplicates Z: 26 40.085 2.359 1.080 0.514 0.920 0.680 CB 1.751 26 residues pruned to eliminate duplicates Z: 38 42.705 2.279 1.039 0.435 0.946 0.595 CB 1.708 38 residues pruned to eliminate duplicates Z: 24 32.912 2.286 1.034 0.468 0.870 0.565 CB 1.753 24 residues pruned to eliminate duplicates Z: 40 44.170 2.293 1.017 0.471 0.949 0.692 CB 1.659 40 residues pruned to eliminate duplicates Z: 38 43.142 2.313 0.921 0.482 0.946 0.622 CB 1.719 38 residues pruned to eliminate duplicates Z: 24 31.105 2.215 0.915 0.459 1.000 0.565 CB 1.595 24 residues pruned to eliminate duplicates Z: 22 27.400 2.169 0.750 0.464 1.000 0.714 CB 1.634 22 residues pruned to eliminate duplicates Z: 37 52.494 2.387 1.057 0.525 0.972 0.667 CB 1.788 37 residues pruned to eliminate duplicates Z: 17 23.374 2.197 0.610 0.441 1.000 0.562 CB 1.756 17 residues pruned to eliminate duplicates Z: 33 36.107 2.239 0.906 0.446 1.000 0.656 CB 1.581 33 residues pruned to eliminate duplicates Z: 37 42.796 2.350 0.907 0.476 0.972 0.722 CB 1.678 37 residues pruned to eliminate duplicates Z: 25 25.946 2.142 0.764 0.401 0.958 0.500 CB 1.623 25 residues pruned to eliminate duplicates Z: 37 44.789 2.309 1.024 0.431 0.972 0.694 CB 1.765 37 residues pruned to eliminate duplicates Z: 35 25.167 2.057 0.574 0.441 0.912 0.471 CB 1.553 35 residues pruned to eliminate duplicates Z: 21 28.010 2.199 0.756 0.472 1.000 0.550 CB 1.669 21 residues pruned to eliminate duplicates Z: 31 46.499 2.334 1.063 0.500 1.000 0.667 CB 1.762 31 residues pruned to eliminate duplicates Z: 55 39.948 2.238 0.792 0.410 0.907 0.593 CB 1.642 55 residues pruned to eliminate duplicates Z: 37 29.344 2.138 0.667 0.423 0.944 0.500 CB 1.575 37 residues pruned to eliminate duplicates Z: 34 25.208 2.102 0.579 0.386 0.909 0.364 CB 1.642 34 residues pruned to eliminate duplicates Z: 68 53.293 2.273 0.894 0.442 0.985 0.582 CB 1.630 68 residues pruned to eliminate duplicates Z: 18 15.538 1.991 0.436 0.490 0.941 0.471 CB 1.415 18 residues pruned to eliminate duplicates Z: 19 14.653 1.959 0.431 0.501 0.889 0.611 CB 1.385 19 residues pruned to eliminate duplicates Z: 19 15.305 1.945 0.490 0.476 0.889 0.500 CB 1.434 19 residues pruned to eliminate duplicates Z: 18 14.616 2.001 0.423 0.538 0.824 0.529 CB 1.457 18 residues pruned to eliminate duplicates Z: 19 14.854 1.931 0.450 0.532 0.889 0.556 CB 1.364 19 residues pruned to eliminate duplicates Z: 19 15.158 1.950 0.501 0.517 0.833 0.611 CB 1.440 19 residues pruned to eliminate duplicates Z: 37 23.787 1.978 0.600 0.451 0.889 0.444 CB 1.481 37 residues pruned to eliminate duplicates Z: 19 14.217 1.942 0.421 0.507 0.833 0.500 CB 1.447 19 residues pruned to eliminate duplicates Z: 17 14.759 1.981 0.485 0.512 0.875 0.562 CB 1.417 17 residues pruned to eliminate duplicates Z: 18 15.977 1.966 0.368 0.567 0.941 0.471 CB 1.435 18 residues pruned to eliminate duplicates Z: 17 16.992 1.969 0.586 0.525 0.938 0.562 CB 1.415 17 residues pruned to eliminate duplicates Z: 36 28.914 2.167 0.591 0.403 0.971 0.543 CB 1.617 36 residues pruned to eliminate duplicates Z: 18 16.274 1.997 0.418 0.489 1.000 0.529 CB 1.408 18 residues pruned to eliminate duplicates Z: 19 14.133 1.937 0.462 0.512 0.889 0.667 CB 1.307 19 residues pruned to eliminate duplicates Z: 19 15.877 1.940 0.388 0.507 1.000 0.444 CB 1.381 19 residues pruned to eliminate duplicates Z: 27 61.673 2.334 1.168 0.825 0.962 0.846 C 1.876 27 residues pruned to eliminate duplicates Z: 24 74.209 2.492 1.224 0.900 1.000 0.913 C 1.995 24 residues pruned to eliminate duplicates Z: 26 67.437 2.367 1.298 0.849 0.960 0.800 C 1.914 26 residues pruned to eliminate duplicates Z: 26 67.661 2.389 1.202 0.838 1.000 0.800 C 1.922 26 residues pruned to eliminate duplicates Z: 25 70.840 2.471 1.221 0.883 0.958 0.833 C 1.988 25 residues pruned to eliminate duplicates Z: 24 77.885 2.506 1.349 0.891 1.000 0.826 C 1.983 24 residues pruned to eliminate duplicates Z: 24 76.964 2.503 1.349 0.889 1.000 0.870 C 1.965 24 residues pruned to eliminate duplicates Z: 25 67.779 2.441 1.364 0.826 0.958 0.708 C 1.887 25 residues pruned to eliminate duplicates Z: 25 73.185 2.469 1.399 0.860 0.958 0.792 C 1.936 25 residues pruned to eliminate duplicates Z: 24 78.736 2.503 1.443 0.879 1.000 0.870 C 1.947 24 residues pruned to eliminate duplicates Z: 26 75.856 2.405 1.377 0.880 1.000 0.840 C 1.924 26 residues pruned to eliminate duplicates Z: 25 74.431 2.442 1.449 0.828 1.000 0.875 C 1.913 25 residues pruned to eliminate duplicates Z: 25 70.568 2.428 1.341 0.853 0.958 0.833 C 1.955 25 residues pruned to eliminate duplicates Z: 26 71.104 2.383 1.393 0.825 0.960 0.800 C 1.959 26 residues pruned to eliminate duplicates Z: 25 75.778 2.458 1.402 0.896 0.958 0.833 C 1.958 25 residues pruned to eliminate duplicates Z: 27 66.456 2.302 1.436 0.797 0.962 0.808 C 1.864 27 residues pruned to eliminate duplicates Z: 25 79.977 2.462 1.449 0.892 1.000 0.833 C 1.946 25 residues pruned to eliminate duplicates Z: 34 65.730 2.264 1.424 0.780 0.939 0.697 C 1.734 34 residues pruned to eliminate duplicates Z: 24 83.457 2.466 1.601 0.891 1.000 0.739 C 1.951 24 residues pruned to eliminate duplicates Z: 26 73.702 2.371 1.584 0.851 0.960 0.760 C 1.855 26 residues pruned to eliminate duplicates Z: 26 78.445 2.391 1.597 0.832 1.000 0.760 C 1.898 26 residues pruned to eliminate duplicates Z: 25 76.145 2.424 1.461 0.853 1.000 0.875 C 1.927 25 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 24 B: 42 C: 126 CC for partial structure against native data = 37.35 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.404, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.458, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.821 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.824 for dens.mod. cycle 6 = 0.300, Contrast = 0.560, Connect. = 0.825 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1798 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 75.373 2.474 1.237 0.930 1.000 0.783 C 1.986 B: 7 18.896 2.147 1.302 0.646 0.833 0.667 CA 1.634 C: 24 74.783 2.475 1.282 0.921 0.957 0.826 C 2.032 24 residues pruned to eliminate duplicates D: 24 79.318 2.412 1.427 0.930 1.000 0.696 CA 1.975 25 residues pruned to eliminate duplicates E: 24 59.564 2.444 0.775 0.923 1.000 0.913 C 2.012 24 residues pruned to eliminate duplicates F: 25 67.224 2.402 1.215 0.896 1.000 0.833 C 1.847 24 residues pruned to eliminate duplicates G: 25 71.621 2.422 1.161 0.900 1.000 0.875 CB 1.996 25 residues pruned to eliminate duplicates H: 65 63.036 2.494 0.988 0.450 0.891 0.531 CB 1.878 7 residues pruned to eliminate duplicates I: 63 65.484 2.489 0.982 0.465 0.935 0.565 CB 1.867 64 residues pruned to eliminate duplicates J: 24 72.664 2.480 1.197 0.910 1.000 0.696 C 1.973 24 residues pruned to eliminate duplicates K: 24 47.811 2.526 1.284 0.455 0.913 0.609 CB 1.981 26 residues pruned to eliminate duplicates L: 6 11.218 2.176 0.171 0.768 1.000 0.800 CB 1.552 M: 24 72.899 2.480 1.165 0.924 1.000 0.870 C 1.988 24 residues pruned to eliminate duplicates N: 23 35.677 2.388 1.012 0.463 0.909 0.545 CB 1.808 25 residues pruned to eliminate duplicates O: 18 14.496 2.005 0.790 0.351 0.824 0.529 CB 1.397 18 residues pruned to eliminate duplicates P: 24 53.996 2.392 0.877 0.894 0.913 0.913 C 1.969 24 residues pruned to eliminate duplicates Q: 21 45.925 2.155 0.986 0.925 1.000 0.850 CB 1.685 R: 19 32.438 2.164 0.510 0.918 0.944 0.889 CA 1.748 19 residues pruned to eliminate duplicates S: 14 20.079 2.252 0.742 0.484 0.846 0.692 CB 1.705 T: 19 27.746 2.437 0.842 0.469 0.833 0.611 CB 1.804 U: 18 43.594 2.403 0.996 0.601 1.000 0.765 C 2.004 18 residues pruned to eliminate duplicates V: 24 79.881 2.468 1.478 0.921 1.000 0.870 C 1.916 24 residues pruned to eliminate duplicates W: 66 67.352 2.480 0.983 0.467 0.954 0.523 CB 1.842 64 residues pruned to eliminate duplicates X: 27 34.848 2.367 0.939 0.425 0.923 0.577 CB 1.744 19 residues pruned to eliminate duplicates Y: 7 12.288 1.978 0.245 0.818 1.000 0.500 CA 1.545 7 residues pruned to eliminate duplicates Z: 17 22.988 2.208 0.656 0.527 0.875 0.688 CA 1.749 Z: 19 52.630 2.309 1.003 0.935 1.000 1.000 CA 1.870 20 residues pruned to eliminate duplicates Z: 37 38.087 2.243 0.821 0.508 0.972 0.722 CB 1.586 24 residues pruned to eliminate duplicates Z: 25 76.596 2.453 1.263 0.920 1.000 0.792 C 1.985 25 residues pruned to eliminate duplicates Z: 16 25.341 2.205 1.144 0.501 0.867 0.667 C 1.596 16 residues pruned to eliminate duplicates Z: 7 9.811 1.986 0.448 0.624 0.833 0.333 CA 1.488 7 residues pruned to eliminate duplicates Z: 18 50.352 2.320 0.916 0.951 1.000 0.941 CB 1.893 18 residues pruned to eliminate duplicates Z: 25 70.860 2.430 1.282 0.886 0.958 0.708 C 1.964 25 residues pruned to eliminate duplicates Z: 25 64.918 2.411 1.109 0.900 0.958 0.792 C 1.943 25 residues pruned to eliminate duplicates Z: 23 57.752 2.585 1.189 0.571 0.955 0.682 CB 2.129 23 residues pruned to eliminate duplicates Z: 24 46.789 2.482 1.093 0.554 0.913 0.652 CB 1.951 24 residues pruned to eliminate duplicates Z: 10 24.858 2.320 0.458 0.891 1.000 0.778 CA 1.760 10 residues pruned to eliminate duplicates Z: 18 17.163 2.013 0.518 0.484 0.941 0.647 CB 1.471 Z: 40 62.681 2.406 0.957 0.678 0.923 0.769 C 1.961 34 residues pruned to eliminate duplicates Z: 25 63.926 2.395 0.987 0.905 1.000 0.792 C 1.952 25 residues pruned to eliminate duplicates Z: 18 37.623 2.301 0.524 0.946 1.000 1.000 CB 1.799 18 residues pruned to eliminate duplicates Z: 8 6.245 1.694 0.560 0.424 0.714 0.571 CB 1.353 Z: 9 24.516 2.317 0.512 0.925 1.000 0.500 CA 1.737 9 residues pruned to eliminate duplicates Z: 20 37.394 2.222 0.625 0.919 1.000 0.947 CB 1.674 20 residues pruned to eliminate duplicates Z: 24 72.437 2.472 1.236 0.909 1.000 0.870 C 1.940 24 residues pruned to eliminate duplicates Z: 19 32.678 2.267 1.231 0.509 0.833 0.778 CA 1.812 19 residues pruned to eliminate duplicates Z: 25 50.204 2.522 1.279 0.537 0.875 0.667 CB 1.965 25 residues pruned to eliminate duplicates Z: 23 39.757 2.467 1.022 0.542 0.909 0.636 CB 1.793 26 residues pruned to eliminate duplicates Z: 19 45.680 2.316 0.732 0.922 1.000 1.000 CB 1.886 19 residues pruned to eliminate duplicates Z: 9 10.669 1.885 0.516 0.706 0.875 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 11 21.798 2.201 0.388 0.892 1.000 0.600 CA 1.620 11 residues pruned to eliminate duplicates Z: 16 41.808 2.482 1.260 0.505 0.933 0.600 CB 2.052 16 residues pruned to eliminate duplicates Z: 10 23.759 2.238 0.486 0.919 1.000 0.556 CA 1.679 10 residues pruned to eliminate duplicates Z: 14 25.114 2.362 1.110 0.495 0.769 0.538 CB 1.825 14 residues pruned to eliminate duplicates Z: 19 44.045 2.236 0.798 0.940 1.000 0.889 CB 1.793 19 residues pruned to eliminate duplicates Z: 11 20.323 2.192 0.267 0.906 1.000 0.800 CA 1.647 11 residues pruned to eliminate duplicates Z: 25 73.324 2.419 1.264 0.908 1.000 0.917 C 1.941 24 residues pruned to eliminate duplicates Z: 21 36.720 2.142 0.607 0.921 1.000 0.850 CB 1.678 21 residues pruned to eliminate duplicates Z: 20 45.870 2.241 0.831 0.925 1.000 1.000 CA 1.800 20 residues pruned to eliminate duplicates Z: 22 26.323 2.311 0.758 0.467 0.810 0.524 CB 1.806 27 residues pruned to eliminate duplicates Z: 19 49.561 2.240 0.979 0.943 1.000 0.889 CB 1.826 19 residues pruned to eliminate duplicates Z: 20 44.532 2.226 0.803 0.917 1.000 0.842 CB 1.797 20 residues pruned to eliminate duplicates Z: 18 44.662 2.313 0.727 0.943 1.000 1.000 CB 1.880 18 residues pruned to eliminate duplicates Z: 7 15.477 2.438 0.773 0.483 0.833 0.500 CB 1.784 7 residues pruned to eliminate duplicates Z: 13 19.476 2.019 0.967 0.502 0.917 0.667 C 1.541 13 residues pruned to eliminate duplicates Z: 25 30.472 2.336 0.843 0.460 0.875 0.625 CB 1.720 25 residues pruned to eliminate duplicates Z: 7 11.285 2.027 0.508 0.805 0.833 0.500 CB 1.386 7 residues pruned to eliminate duplicates Z: 25 72.126 2.397 1.411 0.890 0.958 0.792 C 1.912 25 residues pruned to eliminate duplicates Z: 18 50.876 2.301 0.983 0.933 1.000 0.765 C 1.887 18 residues pruned to eliminate duplicates Z: 26 69.221 2.346 1.356 0.870 0.960 0.800 C 1.905 26 residues pruned to eliminate duplicates Z: 26 73.674 2.322 1.418 0.911 1.000 0.800 C 1.860 24 residues pruned to eliminate duplicates Z: 9 18.346 2.362 0.848 0.489 0.875 0.500 CB 1.717 8 residues pruned to eliminate duplicates Z: 10 22.510 2.339 0.284 0.906 1.000 0.778 CA 1.777 10 residues pruned to eliminate duplicates Z: 24 84.275 2.492 1.520 0.917 1.000 0.826 C 1.975 27 residues pruned to eliminate duplicates Z: 54 37.732 2.237 0.728 0.406 0.925 0.472 CB 1.601 57 residues pruned to eliminate duplicates Z: 30 37.909 2.453 0.860 0.399 0.931 0.517 CB 1.844 30 residues pruned to eliminate duplicates Z: 19 25.510 2.225 0.944 0.416 0.833 0.667 C 1.821 19 residues pruned to eliminate duplicates Z: 19 43.660 2.309 0.674 0.915 1.000 0.889 CB 1.881 19 residues pruned to eliminate duplicates Z: 24 81.033 2.491 1.535 0.920 0.957 0.826 C 1.969 24 residues pruned to eliminate duplicates Z: 20 42.253 2.207 0.793 0.868 1.000 0.842 CA 1.791 20 residues pruned to eliminate duplicates Z: 31 32.388 2.323 0.702 0.442 0.933 0.667 CB 1.701 36 residues pruned to eliminate duplicates Z: 6 5.714 1.777 0.236 0.652 0.800 0.600 C 1.262 6 residues pruned to eliminate duplicates Z: 29 50.342 2.306 0.767 0.731 1.000 0.821 C 1.897 29 residues pruned to eliminate duplicates Z: 11 10.991 1.818 0.606 0.522 0.900 0.700 CB 1.294 11 residues pruned to eliminate duplicates Z: 19 28.787 2.259 0.874 0.505 0.833 0.611 CB 1.913 19 residues pruned to eliminate duplicates Z: 24 45.765 2.370 1.023 0.655 0.913 0.783 CB 1.886 23 residues pruned to eliminate duplicates Z: 42 61.305 2.308 0.923 0.705 0.951 0.732 CB 1.881 42 residues pruned to eliminate duplicates Z: 18 24.390 2.285 0.590 0.495 0.882 0.588 CB 1.856 18 residues pruned to eliminate duplicates Z: 13 16.400 2.194 0.779 0.434 0.833 0.500 CA 1.558 11 residues pruned to eliminate duplicates Z: 23 36.833 2.307 0.922 0.616 0.955 0.727 CB 1.662 22 residues pruned to eliminate duplicates Z: 11 20.458 2.126 0.230 0.897 1.000 0.800 CB 1.770 11 residues pruned to eliminate duplicates Z: 25 67.919 2.415 1.378 0.885 0.917 0.833 C 1.902 25 residues pruned to eliminate duplicates Z: 19 46.899 2.297 0.817 0.930 1.000 0.889 CA 1.853 19 residues pruned to eliminate duplicates Z: 42 53.142 2.318 0.732 0.641 0.951 0.756 C 1.905 43 residues pruned to eliminate duplicates Z: 24 77.276 2.485 1.446 0.925 0.957 0.783 C 1.945 24 residues pruned to eliminate duplicates Z: 6 6.088 1.801 -0.077 0.841 1.000 1.000 CB 1.222 6 residues pruned to eliminate duplicates Z: 9 26.472 2.204 0.769 0.852 1.000 0.625 CB 1.777 9 residues pruned to eliminate duplicates Z: 7 9.230 1.850 1.001 0.462 0.833 0.500 CB 1.270 7 residues pruned to eliminate duplicates Z: 10 17.593 2.149 0.255 0.837 1.000 0.556 CA 1.626 10 residues pruned to eliminate duplicates Z: 7 11.302 2.060 1.834 0.453 0.833 0.500 CB 0.995 Z: 25 72.149 2.422 1.437 0.891 0.917 0.750 C 1.956 25 residues pruned to eliminate duplicates Z: 10 29.738 2.279 0.865 0.919 1.000 0.889 CA 1.644 10 residues pruned to eliminate duplicates Z: 6 8.622 2.099 0.335 0.620 0.800 0.600 CB 1.536 6 residues pruned to eliminate duplicates Z: 42 52.977 2.471 1.080 0.467 0.878 0.610 CB 1.895 42 residues pruned to eliminate duplicates Z: 19 32.568 2.338 0.731 0.498 0.944 0.444 CA 2.014 19 residues pruned to eliminate duplicates Z: 7 5.776 1.723 0.333 0.489 1.000 0.333 CB 1.038 Z: 7 12.520 1.987 0.391 0.826 0.833 0.833 C 1.673 7 residues pruned to eliminate duplicates Z: 25 76.796 2.455 1.459 0.897 0.958 0.750 C 1.940 25 residues pruned to eliminate duplicates Z: 20 37.443 2.209 0.552 0.897 1.000 0.895 CA 1.794 26 residues pruned to eliminate duplicates Z: 41 59.208 2.509 1.088 0.476 0.950 0.650 CB 1.928 42 residues pruned to eliminate duplicates Z: 17 18.906 2.273 0.690 0.306 0.875 0.375 CB 1.744 17 residues pruned to eliminate duplicates Z: 18 43.383 2.300 0.725 0.923 1.000 0.941 CB 1.864 18 residues pruned to eliminate duplicates Z: 11 12.658 1.959 0.675 0.544 0.700 0.500 CB 1.668 11 residues pruned to eliminate duplicates Z: 49 67.449 2.540 1.019 0.484 0.938 0.625 CB 2.057 49 residues pruned to eliminate duplicates Z: 11 24.180 2.372 0.974 0.509 0.900 0.600 CB 1.798 11 residues pruned to eliminate duplicates Z: 31 52.725 2.289 0.904 0.714 0.967 0.700 CA 1.882 31 residues pruned to eliminate duplicates Z: 16 38.833 2.412 1.339 0.521 0.933 0.600 CA 1.865 16 residues pruned to eliminate duplicates Z: 7 6.163 2.092 1.157 0.518 0.833 0.833 CB 0.657 Z: 11 16.418 2.135 0.084 0.895 1.000 0.900 CA 1.608 11 residues pruned to eliminate duplicates Z: 8 10.061 1.814 0.137 0.918 1.000 1.000 CB 1.300 8 residues pruned to eliminate duplicates Z: 9 9.869 1.634 0.201 0.918 1.000 1.000 CA 1.253 9 residues pruned to eliminate duplicates Z: 19 34.304 2.384 0.670 0.621 0.944 0.556 CB 1.919 19 residues pruned to eliminate duplicates Z: 8 11.847 1.858 0.587 0.689 0.857 0.429 CA 1.490 8 residues pruned to eliminate duplicates Z: 12 20.042 2.374 0.737 0.490 0.818 0.545 CB 1.809 12 residues pruned to eliminate duplicates Z: 25 67.753 2.359 1.176 0.911 1.000 0.792 CB 1.909 25 residues pruned to eliminate duplicates Z: 43 55.901 2.332 0.972 0.602 0.929 0.810 CB 1.833 43 residues pruned to eliminate duplicates Z: 24 52.617 2.536 1.393 0.543 0.913 0.739 CB 1.899 24 residues pruned to eliminate duplicates Z: 19 47.715 2.297 0.869 0.917 1.000 0.889 CA 1.849 19 residues pruned to eliminate duplicates Z: 18 46.339 2.321 0.741 0.950 1.000 1.000 CB 1.918 18 residues pruned to eliminate duplicates Z: 11 20.246 2.296 1.160 0.496 0.800 0.800 CA 1.620 11 residues pruned to eliminate duplicates Z: 6 6.138 1.392 0.410 0.713 1.000 0.800 N 1.153 6 residues pruned to eliminate duplicates 6 1.645 1.510 0.705 0.485 0.600 0.600 CB 0.484 ? Z: 10 24.174 2.279 0.451 0.900 1.000 1.000 CB 1.740 10 residues pruned to eliminate duplicates Z: 13 17.766 2.202 0.762 0.436 0.917 0.667 CB 1.540 13 residues pruned to eliminate duplicates Z: 19 41.051 2.223 0.758 0.901 1.000 0.833 CA 1.767 19 residues pruned to eliminate duplicates Z: 8 8.614 1.773 0.019 0.911 1.000 1.000 CB 1.277 8 residues pruned to eliminate duplicates Z: 26 38.534 2.436 0.957 0.489 0.920 0.680 CB 1.777 26 residues pruned to eliminate duplicates Z: 25 68.161 2.386 1.169 0.909 1.000 0.875 CB 1.909 25 residues pruned to eliminate duplicates Z: 6 8.826 2.181 0.556 0.396 0.800 0.400 C 1.623 6 residues pruned to eliminate duplicates Z: 65 56.389 2.397 0.965 0.472 0.859 0.484 CB 1.792 65 residues pruned to eliminate duplicates Z: 17 34.564 2.456 1.291 0.481 0.812 0.688 CB 1.928 17 residues pruned to eliminate duplicates Z: 19 38.103 2.203 0.641 0.891 1.000 0.889 CB 1.787 19 residues pruned to eliminate duplicates Z: 6 4.438 1.741 0.232 0.573 0.600 0.600 O 1.437 Z: 30 46.092 2.274 0.734 0.706 0.966 0.724 CA 1.864 30 residues pruned to eliminate duplicates Z: 7 8.242 1.912 0.428 0.613 0.833 0.667 CB 1.329 7 residues pruned to eliminate duplicates Z: 45 48.827 2.309 0.900 0.491 0.955 0.545 CB 1.773 45 residues pruned to eliminate duplicates Z: 17 20.777 2.202 0.985 0.354 0.875 0.375 CB 1.591 17 residues pruned to eliminate duplicates Z: 15 17.425 2.172 0.513 0.420 0.857 0.643 C 1.797 15 residues pruned to eliminate duplicates Z: 12 9.199 1.875 0.963 0.502 0.727 0.636 CB 1.034 19 residues pruned to eliminate duplicates Z: 19 54.421 2.253 1.112 0.955 1.000 1.000 CA 1.854 20 residues pruned to eliminate duplicates Z: 13 14.517 2.210 0.923 0.358 0.750 0.500 CB 1.532 11 residues pruned to eliminate duplicates Z: 11 18.732 2.103 1.107 0.593 0.800 0.800 CB 1.529 11 residues pruned to eliminate duplicates Z: 8 10.814 1.839 0.155 0.916 1.000 0.857 CB 1.359 8 residues pruned to eliminate duplicates Z: 9 8.190 1.723 0.034 0.884 1.000 1.000 CB 1.175 9 residues pruned to eliminate duplicates Z: 34 46.009 2.389 0.858 0.518 0.879 0.636 CB 2.017 51 residues pruned to eliminate duplicates Z: 6 3.236 1.933 0.196 0.516 0.800 0.800 CB 0.770 6 residues pruned to eliminate duplicates Z: 12 23.890 2.310 1.021 0.506 0.909 0.727 CB 1.686 Z: 16 12.619 2.055 0.411 0.425 0.867 0.533 CB 1.401 16 residues pruned to eliminate duplicates Z: 53 68.097 2.543 1.000 0.512 0.923 0.635 CB 1.987 53 residues pruned to eliminate duplicates Z: 19 25.167 2.192 0.801 0.452 0.889 0.500 C 1.776 19 residues pruned to eliminate duplicates Z: 27 29.939 2.275 0.954 0.375 0.846 0.654 CB 1.784 39 residues pruned to eliminate duplicates Z: 20 31.649 2.057 0.560 0.931 1.000 0.842 CB 1.582 20 residues pruned to eliminate duplicates Z: 21 38.099 2.161 0.654 0.923 1.000 0.950 CB 1.675 20 residues pruned to eliminate duplicates Z: 32 43.708 2.401 0.988 0.485 0.903 0.581 CB 1.849 32 residues pruned to eliminate duplicates Z: 26 50.273 2.556 1.221 0.474 0.880 0.680 CB 2.066 26 residues pruned to eliminate duplicates Z: 7 16.319 2.096 0.548 0.743 1.000 0.500 C 1.651 7 residues pruned to eliminate duplicates Z: 12 6.492 1.660 0.093 0.418 1.000 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 13 5.840 1.748 0.339 0.181 0.833 0.583 CB 1.270 Z: 7 8.541 1.996 -0.143 0.901 1.000 1.000 CB 1.456 7 residues pruned to eliminate duplicates Z: 15 61.070 2.504 1.547 0.796 1.000 0.786 C 1.975 14 residues pruned to eliminate duplicates Z: 33 24.554 2.117 0.611 0.377 0.938 0.406 CB 1.548 33 residues pruned to eliminate duplicates Z: 19 36.411 2.501 1.133 0.483 0.889 0.833 CB 1.840 19 residues pruned to eliminate duplicates Z: 6 6.636 1.931 -0.165 0.751 1.000 1.000 CA 1.470 6 residues pruned to eliminate duplicates Z: 9 8.861 2.001 0.897 0.398 0.625 0.625 C 1.472 Z: 10 9.792 2.010 0.899 0.305 0.778 0.556 CB 1.365 10 residues pruned to eliminate duplicates Z: 25 65.233 2.403 1.062 0.895 1.000 0.708 CB 1.925 25 residues pruned to eliminate duplicates Z: 6 7.577 1.670 0.094 0.863 1.000 0.800 CB 1.361 6 residues pruned to eliminate duplicates Z: 8 9.240 1.639 0.240 0.904 1.000 0.857 CB 1.224 8 residues pruned to eliminate duplicates Z: 15 13.793 1.892 0.362 0.523 0.929 0.643 CB 1.506 15 residues pruned to eliminate duplicates Z: 42 47.793 2.214 0.789 0.594 0.927 0.707 C 1.859 42 residues pruned to eliminate duplicates Z: 8 15.653 1.976 0.959 0.759 0.857 0.571 CA 1.416 8 residues pruned to eliminate duplicates Z: 7 3.259 1.501 -0.046 0.401 1.000 0.667 CB 1.031 Z: 24 77.866 2.467 1.355 0.938 1.000 0.870 C 1.943 24 residues pruned to eliminate duplicates Z: 35 43.466 2.396 0.915 0.536 0.912 0.441 CB 1.721 35 residues pruned to eliminate duplicates Z: 25 37.736 2.383 0.970 0.498 0.958 0.667 CB 1.716 25 residues pruned to eliminate duplicates Z: 7 6.401 1.417 0.517 0.746 1.000 0.667 CA 0.975 7 residues pruned to eliminate duplicates Z: 10 10.959 1.866 0.874 0.554 1.000 0.667 CB 0.992 Z: 15 15.946 1.954 0.514 0.537 1.000 0.786 CB 1.389 15 residues pruned to eliminate duplicates Z: 8 7.995 1.736 0.123 0.868 1.000 1.000 CB 1.133 8 residues pruned to eliminate duplicates Z: 46 58.906 2.502 0.996 0.468 0.933 0.511 CB 1.946 46 residues pruned to eliminate duplicates Z: 9 27.423 2.429 0.583 0.759 1.000 1.000 CA 2.002 10 residues pruned to eliminate duplicates Z: 24 87.989 2.466 1.651 0.919 1.000 0.826 C 1.978 24 residues pruned to eliminate duplicates Z: 7 7.421 1.735 0.455 0.492 1.000 0.667 CA 1.210 7 residues pruned to eliminate duplicates Z: 10 8.459 1.894 0.506 0.420 0.889 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 42 37.504 2.316 0.837 0.449 0.829 0.415 CB 1.749 42 residues pruned to eliminate duplicates Z: 12 6.742 1.845 0.326 0.306 0.818 0.545 CB 1.261 12 residues pruned to eliminate duplicates Z: 10 5.622 1.708 0.209 0.336 0.889 0.222 CB 1.222 10 residues pruned to eliminate duplicates Z: 37 55.669 2.551 1.016 0.444 0.944 0.639 CB 2.023 37 residues pruned to eliminate duplicates Z: 15 26.818 2.457 0.719 0.519 0.929 0.571 CB 1.794 15 residues pruned to eliminate duplicates Z: 10 4.220 1.266 0.841 0.326 0.778 0.556 CA 0.939 6 residues pruned to eliminate duplicates Z: 20 46.842 2.266 0.893 0.881 1.000 0.842 CB 1.813 20 residues pruned to eliminate duplicates Z: 14 14.672 2.026 0.489 0.573 0.846 0.538 CB 1.485 14 residues pruned to eliminate duplicates Z: 12 15.665 1.800 0.344 0.883 1.000 0.818 C 1.411 12 residues pruned to eliminate duplicates Z: 7 9.850 1.987 0.367 0.685 1.000 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 10 29.640 2.286 0.803 0.915 1.000 0.667 CA 1.694 10 residues pruned to eliminate duplicates Z: 7 11.929 2.239 0.491 0.537 0.833 0.667 CB 1.688 8 residues pruned to eliminate duplicates Z: 6 5.581 1.501 0.839 0.562 0.800 0.600 CA 1.065 6 residues pruned to eliminate duplicates Z: 21 44.376 2.430 1.030 0.594 0.900 0.750 CB 2.043 22 residues pruned to eliminate duplicates Z: 10 21.926 2.289 0.305 0.880 1.000 0.889 CB 1.773 10 residues pruned to eliminate duplicates Z: 10 20.840 2.258 0.325 0.884 1.000 1.000 CA 1.678 10 residues pruned to eliminate duplicates Z: 19 25.044 2.199 0.891 0.492 0.833 0.389 CB 1.716 19 residues pruned to eliminate duplicates Z: 42 59.551 2.334 0.929 0.694 0.927 0.756 CB 1.868 42 residues pruned to eliminate duplicates Z: 18 17.087 1.990 0.493 0.500 0.941 0.471 CB 1.482 18 residues pruned to eliminate duplicates Z: 39 58.905 2.553 0.977 0.488 0.947 0.684 CB 2.023 39 residues pruned to eliminate duplicates Z: 26 45.817 2.558 1.172 0.418 0.920 0.720 CB 1.953 35 residues pruned to eliminate duplicates Z: 19 54.366 2.334 1.321 0.818 0.944 0.556 C 1.901 23 residues pruned to eliminate duplicates Z: 16 49.126 2.320 1.346 0.813 0.933 0.867 C 1.902 16 residues pruned to eliminate duplicates Z: 19 15.662 2.104 0.754 0.411 0.778 0.556 CB 1.412 Z: 7 6.078 1.451 0.129 0.853 1.000 1.000 CA 1.119 6 residues pruned to eliminate duplicates Z: 75 70.376 2.447 1.031 0.465 0.932 0.676 CB 1.830 136 residues pruned to eliminate duplicates Z: 12 25.754 2.058 1.007 0.600 1.000 0.727 CA 1.710 12 residues pruned to eliminate duplicates Z: 57 59.750 2.436 1.037 0.462 0.875 0.554 CB 1.910 57 residues pruned to eliminate duplicates Z: 19 43.479 2.219 0.841 0.899 1.000 0.944 CA 1.793 Z: 6 6.745 1.718 0.275 0.601 1.000 0.600 CA 1.251 Z: 12 15.146 2.019 0.701 0.490 0.909 0.364 CB 1.476 Z: 65 62.947 2.435 1.001 0.464 0.922 0.531 CB 1.818 65 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 28 68.399 2.342 1.289 0.801 1.000 0.778 CB 1.887 28 residues pruned to eliminate duplicates Z: 28 67.336 2.334 1.298 0.829 0.963 0.852 C 1.888 28 residues pruned to eliminate duplicates Z: 25 69.926 2.437 1.255 0.860 1.000 0.792 C 1.910 25 residues pruned to eliminate duplicates Z: 25 69.034 2.438 1.305 0.828 0.958 0.875 C 1.970 25 residues pruned to eliminate duplicates Z: 26 67.041 2.412 1.313 0.820 0.960 0.800 C 1.897 26 residues pruned to eliminate duplicates Z: 25 74.718 2.436 1.465 0.836 1.000 0.750 C 1.901 26 residues pruned to eliminate duplicates Z: 25 80.611 2.437 1.473 0.892 1.000 0.833 C 1.961 25 residues pruned to eliminate duplicates Z: 26 70.774 2.402 1.376 0.796 1.000 0.760 C 1.914 25 residues pruned to eliminate duplicates Z: 25 74.595 2.405 1.346 0.914 0.958 0.750 CA 1.991 25 residues pruned to eliminate duplicates Z: 25 71.710 2.417 1.382 0.851 1.000 0.750 C 1.883 25 residues pruned to eliminate duplicates Z: 25 74.226 2.457 1.525 0.839 0.958 0.750 C 1.903 25 residues pruned to eliminate duplicates Z: 25 75.006 2.418 1.472 0.866 1.000 0.792 C 1.876 26 residues pruned to eliminate duplicates Z: 25 84.944 2.454 1.551 0.933 1.000 0.833 C 1.933 24 residues pruned to eliminate duplicates Z: 25 77.658 2.467 1.473 0.904 0.958 0.833 C 1.932 25 residues pruned to eliminate duplicates Z: 26 70.680 2.401 1.454 0.819 0.960 0.760 C 1.895 26 residues pruned to eliminate duplicates Z: 25 73.382 2.451 1.521 0.854 0.958 0.875 C 1.868 25 residues pruned to eliminate duplicates Z: 26 72.830 2.413 1.464 0.847 0.960 0.720 C 1.894 26 residues pruned to eliminate duplicates Z: 26 66.490 2.381 1.535 0.823 0.880 0.720 C 1.892 26 residues pruned to eliminate duplicates Z: 25 73.170 2.470 1.510 0.880 0.917 0.875 C 1.905 25 residues pruned to eliminate duplicates Z: 26 78.354 2.389 1.523 0.870 1.000 0.840 C 1.898 26 residues pruned to eliminate duplicates Z: 24 76.346 2.524 1.541 0.887 0.913 0.783 C 1.961 24 residues pruned to eliminate duplicates Z: 24 81.654 2.512 1.597 0.913 0.957 0.913 C 1.931 24 residues pruned to eliminate duplicates Z: 30 45.291 2.331 0.714 0.687 0.931 0.724 C 1.905 18 residues pruned to eliminate duplicates Z: 19 49.813 2.314 0.902 0.919 1.000 0.833 CA 1.881 19 residues pruned to eliminate duplicates Z: 31 46.744 2.262 0.725 0.739 0.933 0.733 CA 1.892 31 residues pruned to eliminate duplicates Z: 19 40.519 2.273 0.723 0.889 0.944 0.944 CA 1.859 19 residues pruned to eliminate duplicates Z: 29 52.318 2.336 0.844 0.750 0.964 0.786 C 1.904 31 residues pruned to eliminate duplicates Z: 19 49.410 2.301 0.907 0.923 1.000 0.889 CA 1.865 20 residues pruned to eliminate duplicates Z: 19 47.799 2.296 0.849 0.905 1.000 0.889 CA 1.888 19 residues pruned to eliminate duplicates Z: 29 50.983 2.331 0.924 0.746 0.929 0.786 C 1.857 29 residues pruned to eliminate duplicates Z: 20 46.653 2.228 0.921 0.906 1.000 0.947 C 1.779 20 residues pruned to eliminate duplicates Z: 29 48.454 2.311 0.865 0.732 0.929 0.786 C 1.856 29 residues pruned to eliminate duplicates Z: 29 47.331 2.330 0.784 0.723 0.929 0.750 C 1.894 29 residues pruned to eliminate duplicates Z: 31 43.792 2.240 0.738 0.712 0.933 0.700 C 1.816 31 residues pruned to eliminate duplicates Z: 63 59.484 2.313 0.875 0.561 0.887 0.677 CB 1.852 91 residues pruned to eliminate duplicates Z: 30 47.363 2.252 0.879 0.734 0.931 0.828 C 1.809 Z: 19 51.502 2.321 0.999 0.900 1.000 0.889 CA 1.869 20 residues pruned to eliminate duplicates Z: 20 49.674 2.245 0.952 0.930 1.000 0.842 CA 1.819 20 residues pruned to eliminate duplicates Z: 24 42.362 2.285 0.837 0.782 0.913 0.783 CB 1.798 24 residues pruned to eliminate duplicates Z: 22 46.968 2.243 0.890 0.824 1.000 0.810 CA 1.826 21 residues pruned to eliminate duplicates Z: 10 6.312 1.768 0.265 0.583 0.667 0.444 CA 1.303 10 residues pruned to eliminate duplicates Z: 30 47.959 2.299 0.896 0.693 0.931 0.724 C 1.839 30 residues pruned to eliminate duplicates Z: 7 7.893 1.866 0.469 0.478 1.000 0.500 CB 1.201 7 residues pruned to eliminate duplicates Z: 32 45.801 2.220 0.742 0.699 0.968 0.742 CA 1.832 30 residues pruned to eliminate duplicates Z: 7 8.579 1.814 1.086 0.428 0.667 0.333 C 1.497 Z: 8 11.142 1.960 1.137 0.353 0.857 0.571 C 1.375 Z: 7 12.490 1.948 0.778 0.363 1.000 0.833 N 1.706 20 residues pruned to eliminate duplicates Z: 6 7.653 1.863 0.682 0.555 0.800 0.800 CA 1.294 Z: 7 6.222 1.670 0.090 0.710 1.000 0.833 CA 1.154 13 residues pruned to eliminate duplicates Z: 17 20.061 2.199 0.799 0.453 0.812 0.562 CA 1.638 Z: 8 10.268 2.243 0.412 0.363 0.857 0.571 CB 1.657 8 residues pruned to eliminate duplicates Z: 40 57.883 2.353 0.826 0.668 0.949 0.769 CB 1.946 64 residues pruned to eliminate duplicates Z: 6 2.967 1.302 0.819 0.478 0.800 0.600 C 0.716 4 residues pruned to eliminate duplicates Z: 6 5.106 1.850 0.882 0.279 0.800 0.200 CA 1.052 Z: 6 3.292 1.294 1.169 0.465 0.800 0.600 C 0.680 6 residues pruned to eliminate duplicates Z: 18 31.347 2.370 0.878 0.520 0.882 0.529 C 1.897 18 residues pruned to eliminate duplicates Z: 24 39.875 2.393 0.930 0.562 0.870 0.565 CB 1.949 24 residues pruned to eliminate duplicates Z: 16 26.759 2.373 0.752 0.540 0.867 0.467 CA 1.843 16 residues pruned to eliminate duplicates Z: 17 28.793 2.309 0.877 0.447 0.938 0.562 CA 1.871 17 residues pruned to eliminate duplicates Z: 23 43.548 2.473 0.800 0.585 0.955 0.682 CB 2.015 23 residues pruned to eliminate duplicates Z: 24 37.065 2.372 0.819 0.577 0.870 0.696 CB 1.913 24 residues pruned to eliminate duplicates Z: 19 34.467 2.392 0.649 0.580 0.944 0.556 CB 2.020 19 residues pruned to eliminate duplicates Z: 23 41.427 2.439 0.909 0.554 0.909 0.545 CB 1.980 23 residues pruned to eliminate duplicates Z: 19 29.257 2.300 0.635 0.518 0.944 0.667 C 1.907 19 residues pruned to eliminate duplicates Z: 18 32.045 2.354 0.686 0.533 1.000 0.706 CB 1.894 18 residues pruned to eliminate duplicates Z: 19 34.494 2.365 0.793 0.505 0.944 0.500 C 2.020 19 residues pruned to eliminate duplicates Z: 16 26.650 2.284 0.692 0.487 0.933 0.667 CB 1.933 16 residues pruned to eliminate duplicates Z: 15 34.289 2.610 0.834 0.543 0.857 0.643 CB 2.141 15 residues pruned to eliminate duplicates Z: 21 43.728 2.391 0.741 0.670 1.000 0.600 CA 2.007 21 residues pruned to eliminate duplicates Z: 11 7.983 1.843 0.724 0.420 0.700 0.400 CB 1.235 30 residues pruned to eliminate duplicates Z: 82 66.494 2.408 0.887 0.488 0.901 0.580 CB 1.825 82 residues pruned to eliminate duplicates Z: 7 3.875 1.574 0.903 0.340 0.667 0.500 CA 0.944 Z: 8 11.297 1.848 0.969 0.489 1.000 0.714 CA 1.187 15 residues pruned to eliminate duplicates Z: 24 62.144 2.627 1.326 0.534 0.957 0.696 CB 2.145 24 residues pruned to eliminate duplicates Z: 26 53.725 2.562 1.222 0.498 0.920 0.720 CB 2.057 26 residues pruned to eliminate duplicates Z: 19 42.591 2.523 1.329 0.461 0.889 0.667 CB 2.000 19 residues pruned to eliminate duplicates Z: 18 41.382 2.607 1.092 0.501 0.882 0.765 CA 2.083 18 residues pruned to eliminate duplicates Z: 63 58.645 2.426 0.970 0.462 0.903 0.484 CB 1.794 63 residues pruned to eliminate duplicates Z: 43 52.246 2.419 1.161 0.420 0.929 0.619 CB 1.806 43 residues pruned to eliminate duplicates Z: 21 34.992 2.333 1.231 0.464 0.850 0.650 CA 1.834 21 residues pruned to eliminate duplicates Z: 25 60.424 2.580 1.351 0.548 0.917 0.625 CA 2.116 25 residues pruned to eliminate duplicates Z: 23 56.028 2.691 1.312 0.522 0.909 0.773 CB 2.066 23 residues pruned to eliminate duplicates Z: 26 50.777 2.519 1.297 0.469 0.920 0.720 CB 1.969 26 residues pruned to eliminate duplicates Z: 64 71.935 2.484 1.076 0.496 0.952 0.651 CB 1.853 64 residues pruned to eliminate duplicates Z: 15 32.497 2.467 1.358 0.531 0.714 0.643 CB 2.027 15 residues pruned to eliminate duplicates Z: 64 65.035 2.483 1.029 0.459 0.905 0.556 CB 1.874 64 residues pruned to eliminate duplicates Z: 14 20.335 2.260 1.045 0.471 0.692 0.538 CA 1.815 14 residues pruned to eliminate duplicates Z: 38 65.469 2.622 1.075 0.507 0.946 0.676 CB 2.076 38 residues pruned to eliminate duplicates Z: 40 45.802 2.455 0.924 0.476 0.846 0.615 CB 1.880 40 residues pruned to eliminate duplicates Z: 40 51.569 2.486 0.960 0.463 0.897 0.590 CB 1.961 40 residues pruned to eliminate duplicates Z: 44 42.106 2.366 0.897 0.438 0.860 0.465 CB 1.772 44 residues pruned to eliminate duplicates Z: 19 34.967 2.439 0.816 0.425 1.000 0.500 CA 2.012 19 residues pruned to eliminate duplicates Z: 62 66.660 2.525 1.030 0.481 0.918 0.557 CB 1.850 62 residues pruned to eliminate duplicates Z: 23 35.691 2.444 0.873 0.422 0.955 0.455 CA 1.890 23 residues pruned to eliminate duplicates Z: 65 62.125 2.460 0.997 0.413 0.922 0.547 CB 1.879 65 residues pruned to eliminate duplicates Z: 45 49.744 2.442 0.944 0.475 0.909 0.568 CB 1.782 45 residues pruned to eliminate duplicates Z: 54 67.401 2.577 1.006 0.479 0.962 0.642 CB 1.902 54 residues pruned to eliminate duplicates Z: 63 69.319 2.518 1.044 0.480 0.919 0.597 CB 1.899 63 residues pruned to eliminate duplicates Z: 41 51.527 2.495 0.878 0.448 0.950 0.725 CB 1.931 41 residues pruned to eliminate duplicates Z: 20 31.784 2.389 0.732 0.434 0.947 0.474 C 1.992 20 residues pruned to eliminate duplicates Z: 41 56.530 2.485 1.038 0.486 0.900 0.575 CB 1.989 41 residues pruned to eliminate duplicates Z: 45 50.432 2.468 0.883 0.425 0.932 0.432 CB 1.898 45 residues pruned to eliminate duplicates Z: 44 49.032 2.409 0.990 0.436 0.930 0.419 CB 1.791 44 residues pruned to eliminate duplicates Z: 41 64.725 2.576 1.208 0.490 0.900 0.575 CB 2.020 41 residues pruned to eliminate duplicates Z: 40 61.286 2.556 1.033 0.488 0.949 0.615 CB 2.014 40 residues pruned to eliminate duplicates Z: 42 58.026 2.473 1.112 0.455 0.951 0.561 CB 1.909 42 residues pruned to eliminate duplicates Z: 65 68.791 2.471 1.072 0.470 0.922 0.547 CB 1.877 65 residues pruned to eliminate duplicates Z: 62 70.336 2.527 1.107 0.489 0.902 0.557 CB 1.898 62 residues pruned to eliminate duplicates Z: 61 65.316 2.503 0.971 0.469 0.933 0.550 CB 1.890 61 residues pruned to eliminate duplicates Z: 43 46.764 2.404 1.002 0.436 0.881 0.381 CB 1.818 43 residues pruned to eliminate duplicates Z: 26 30.035 2.317 0.938 0.456 0.880 0.520 CB 1.590 38 residues pruned to eliminate duplicates Z: 42 55.697 2.474 1.040 0.475 0.951 0.463 CB 1.859 42 residues pruned to eliminate duplicates Z: 24 32.273 2.408 0.854 0.443 0.913 0.348 CB 1.751 24 residues pruned to eliminate duplicates Z: 63 67.228 2.496 1.054 0.479 0.903 0.565 CB 1.883 63 residues pruned to eliminate duplicates Z: 58 67.734 2.518 1.110 0.475 0.912 0.649 CB 1.898 58 residues pruned to eliminate duplicates Z: 56 71.532 2.543 1.090 0.461 0.964 0.655 CB 1.960 56 residues pruned to eliminate duplicates Z: 24 38.350 2.413 1.098 0.507 0.870 0.391 CB 1.804 24 residues pruned to eliminate duplicates Z: 52 61.555 2.505 1.075 0.482 0.902 0.588 CB 1.873 52 residues pruned to eliminate duplicates Z: 52 52.764 2.457 0.904 0.438 0.922 0.588 CB 1.828 52 residues pruned to eliminate duplicates Z: 61 56.118 2.431 0.884 0.421 0.933 0.683 CB 1.840 61 residues pruned to eliminate duplicates Z: 91 84.389 2.480 0.966 0.487 0.967 0.700 CB 1.912 106 residues pruned to eliminate duplicates Z: 6 4.495 1.939 0.510 0.285 0.800 0.200 CB 1.093 6 residues pruned to eliminate duplicates Z: 17 36.016 2.548 1.017 0.523 0.875 0.688 CB 1.957 17 residues pruned to eliminate duplicates Z: 22 27.200 2.314 0.835 0.414 0.905 0.619 CB 1.689 22 residues pruned to eliminate duplicates Z: 14 11.772 2.006 0.678 0.363 0.692 0.538 C 1.623 14 residues pruned to eliminate duplicates Z: 40 43.502 2.291 0.876 0.458 0.974 0.641 CB 1.737 40 residues pruned to eliminate duplicates Z: 21 23.853 2.333 0.684 0.406 0.900 0.600 CB 1.665 21 residues pruned to eliminate duplicates Z: 25 42.634 2.482 0.985 0.543 0.875 0.708 CB 1.936 25 residues pruned to eliminate duplicates Z: 39 52.953 2.456 1.019 0.513 0.947 0.789 CB 1.805 39 residues pruned to eliminate duplicates Z: 27 35.887 2.363 1.031 0.446 0.885 0.692 CB 1.752 27 residues pruned to eliminate duplicates Z: 21 20.702 2.232 1.048 0.289 0.800 0.600 CB 1.604 21 residues pruned to eliminate duplicates Z: 20 33.870 2.396 1.184 0.456 0.895 0.684 CB 1.736 20 residues pruned to eliminate duplicates Z: 14 17.745 2.226 0.778 0.494 0.923 0.615 CB 1.356 14 residues pruned to eliminate duplicates Z: 14 20.002 2.273 0.919 0.430 0.923 0.615 CB 1.481 14 residues pruned to eliminate duplicates Z: 25 38.134 2.383 1.073 0.528 0.875 0.750 CB 1.752 25 residues pruned to eliminate duplicates Z: 24 48.172 2.463 1.167 0.560 0.957 0.652 CB 1.856 24 residues pruned to eliminate duplicates Z: 24 36.061 2.392 1.125 0.444 0.870 0.652 CB 1.801 24 residues pruned to eliminate duplicates Z: 40 41.052 2.363 0.925 0.432 0.923 0.615 CB 1.679 40 residues pruned to eliminate duplicates Z: 77 78.841 2.484 1.102 0.493 0.947 0.724 CB 1.841 77 residues pruned to eliminate duplicates Z: 25 36.192 2.446 0.858 0.475 0.958 0.667 CB 1.739 25 residues pruned to eliminate duplicates Z: 39 47.466 2.365 0.946 0.471 0.974 0.658 CB 1.770 39 residues pruned to eliminate duplicates Z: 19 19.406 2.096 0.558 0.395 0.944 0.444 CA 1.658 19 residues pruned to eliminate duplicates Z: 7 20.128 2.307 1.276 0.528 1.000 0.667 CA 1.523 7 residues pruned to eliminate duplicates Z: 20 30.481 2.291 0.822 0.441 1.000 0.526 CB 1.780 20 residues pruned to eliminate duplicates Z: 21 25.203 2.190 0.749 0.469 0.950 0.600 CB 1.599 21 residues pruned to eliminate duplicates Z: 37 39.406 2.359 0.841 0.440 0.944 0.583 CB 1.704 37 residues pruned to eliminate duplicates Z: 38 47.189 2.382 0.938 0.502 0.946 0.676 CB 1.773 38 residues pruned to eliminate duplicates Z: 11 9.561 1.820 0.139 0.643 1.000 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 73 56.857 2.347 0.889 0.438 0.931 0.583 CB 1.732 73 residues pruned to eliminate duplicates Z: 7 13.230 2.006 0.359 0.885 1.000 1.000 CB 1.430 7 residues pruned to eliminate duplicates Z: 39 40.040 2.347 0.703 0.446 0.974 0.605 CB 1.764 39 residues pruned to eliminate duplicates Z: 38 37.434 2.312 0.712 0.461 0.973 0.514 CB 1.663 38 residues pruned to eliminate duplicates Z: 9 6.243 1.535 0.171 0.556 1.000 0.375 C 1.163 9 residues pruned to eliminate duplicates Z: 40 28.415 2.178 0.541 0.352 0.974 0.436 CB 1.634 26 residues pruned to eliminate duplicates Z: 8 5.599 1.517 0.108 0.667 1.000 0.571 CA 1.079 8 residues pruned to eliminate duplicates Z: 18 16.970 2.048 0.460 0.525 0.882 0.529 CB 1.522 16 residues pruned to eliminate duplicates Z: 7 6.968 1.573 0.344 0.736 1.000 0.500 CA 1.089 7 residues pruned to eliminate duplicates Z: 35 22.484 2.023 0.607 0.411 0.853 0.441 CB 1.527 35 residues pruned to eliminate duplicates Z: 9 9.930 1.703 0.703 0.571 0.875 0.625 CB 1.291 9 residues pruned to eliminate duplicates Z: 53 42.891 2.290 0.840 0.405 0.923 0.500 CB 1.690 53 residues pruned to eliminate duplicates Z: 89 55.319 2.256 0.869 0.413 0.898 0.511 CB 1.706 89 residues pruned to eliminate duplicates Z: 19 18.085 1.997 0.536 0.522 0.944 0.611 CB 1.441 19 residues pruned to eliminate duplicates Z: 6 5.792 1.944 0.042 0.422 1.000 0.600 CB 1.386 6 residues pruned to eliminate duplicates Z: 18 17.388 2.033 0.490 0.503 0.941 0.647 CB 1.475 18 residues pruned to eliminate duplicates Z: 17 19.501 2.090 0.459 0.521 1.000 0.562 CB 1.565 18 residues pruned to eliminate duplicates Z: 6 6.251 1.741 0.044 0.776 1.000 0.400 CA 1.205 5 residues pruned to eliminate duplicates Z: 6 8.545 1.782 0.218 0.803 1.000 0.600 CA 1.351 6 residues pruned to eliminate duplicates Z: 6 8.416 1.756 0.648 0.749 0.800 0.600 CA 1.303 6 residues pruned to eliminate duplicates Z: 6 7.426 1.703 0.389 0.752 1.000 0.800 CB 1.121 6 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 24 B: 16 C: 23 D: 126 CC for partial structure against native data = 34.10 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.399, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.454, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.531, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.558, Connect. = 0.823 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.825 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.828 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1811 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 71.645 2.490 1.182 0.908 0.957 0.870 CA 2.043 B: 25 69.883 2.452 1.196 0.883 0.958 0.792 C 1.999 25 residues pruned to eliminate duplicates C: 42 48.581 2.380 0.992 0.423 0.951 0.634 CB 1.822 D: 25 65.949 2.438 1.070 0.891 0.958 0.833 C 2.001 25 residues pruned to eliminate duplicates E: 25 72.208 2.463 1.081 0.932 1.000 0.958 C 2.008 25 residues pruned to eliminate duplicates F: 23 68.801 2.473 1.074 0.917 1.000 0.818 CA 2.019 23 residues pruned to eliminate duplicates G: 19 38.585 2.481 1.186 0.459 0.889 0.722 CA 1.967 21 residues pruned to eliminate duplicates H: 63 69.308 2.475 1.103 0.480 0.935 0.597 CB 1.846 40 residues pruned to eliminate duplicates I: 25 64.440 2.450 1.024 0.881 0.958 0.875 C 2.003 25 residues pruned to eliminate duplicates J: 25 30.011 2.369 1.017 0.460 0.833 0.500 CB 1.602 25 residues pruned to eliminate duplicates K: 16 14.567 2.095 0.802 0.402 0.600 0.400 CA 1.841 16 residues pruned to eliminate duplicates L: 26 68.498 2.388 1.211 0.883 0.960 0.880 CB 1.954 26 residues pruned to eliminate duplicates M: 24 75.519 2.494 1.310 0.907 0.957 0.783 C 2.031 24 residues pruned to eliminate duplicates N: 67 55.048 2.373 0.981 0.438 0.879 0.515 CB 1.749 67 residues pruned to eliminate duplicates O: 6 11.220 2.117 0.301 0.762 1.000 0.800 CB 1.443 P: 61 72.151 2.515 1.143 0.501 0.933 0.550 CB 1.850 63 residues pruned to eliminate duplicates Q: 25 70.545 2.448 1.131 0.897 1.000 0.792 C 1.976 25 residues pruned to eliminate duplicates R: 20 53.331 2.251 1.022 0.936 1.000 0.947 CB 1.872 S: 23 87.472 2.560 1.522 0.941 1.000 0.909 C 2.005 24 residues pruned to eliminate duplicates T: 19 35.825 2.505 1.063 0.469 0.889 0.778 CB 1.896 U: 19 50.545 2.324 0.890 0.907 1.000 0.944 CA 1.928 19 residues pruned to eliminate duplicates V: 25 38.996 2.424 1.039 0.478 0.917 0.667 CB 1.795 25 residues pruned to eliminate duplicates W: 25 70.104 2.463 1.180 0.890 0.958 0.833 C 2.001 25 residues pruned to eliminate duplicates X: 25 43.452 2.497 0.955 0.527 0.917 0.708 CB 1.929 18 residues pruned to eliminate duplicates Y: 7 11.294 2.045 0.383 0.758 0.833 0.667 CA 1.555 7 residues pruned to eliminate duplicates Z: 10 25.268 2.305 0.526 0.896 1.000 0.667 CA 1.715 10 residues pruned to eliminate duplicates Z: 25 70.773 2.461 1.187 0.910 0.958 0.833 C 1.986 25 residues pruned to eliminate duplicates Z: 14 22.992 2.264 1.222 0.526 0.769 0.615 CB 1.605 14 residues pruned to eliminate duplicates Z: 25 70.125 2.465 1.310 0.875 0.917 0.833 C 1.995 25 residues pruned to eliminate duplicates Z: 24 75.624 2.489 1.288 0.910 1.000 0.783 C 1.965 24 residues pruned to eliminate duplicates Z: 25 71.586 2.476 1.200 0.890 0.958 0.875 C 2.014 25 residues pruned to eliminate duplicates Z: 25 75.202 2.446 1.283 0.905 1.000 0.833 C 1.956 25 residues pruned to eliminate duplicates Z: 15 18.766 2.231 0.834 0.414 0.857 0.714 CB 1.565 Z: 25 73.746 2.458 1.229 0.891 1.000 0.875 C 1.975 25 residues pruned to eliminate duplicates Z: 19 46.891 2.274 0.920 0.882 1.000 0.889 CB 1.832 19 residues pruned to eliminate duplicates Z: 17 18.043 2.094 0.805 0.444 0.750 0.625 C 1.686 14 residues pruned to eliminate duplicates Z: 25 74.573 2.425 1.270 0.894 1.000 0.792 CA 1.984 25 residues pruned to eliminate duplicates Z: 18 32.100 2.352 0.973 0.591 0.824 0.706 CB 1.867 6 residues pruned to eliminate duplicates Z: 20 41.718 2.202 0.730 0.888 1.000 0.947 CB 1.811 20 residues pruned to eliminate duplicates Z: 10 24.610 2.292 0.482 0.899 1.000 0.778 CA 1.726 10 residues pruned to eliminate duplicates Z: 20 42.657 2.217 0.749 0.900 1.000 0.895 CB 1.802 20 residues pruned to eliminate duplicates Z: 9 11.674 2.115 0.724 0.379 0.750 0.375 CB 1.717 9 residues pruned to eliminate duplicates Z: 24 79.348 2.480 1.357 0.913 1.000 0.826 C 2.003 24 residues pruned to eliminate duplicates Z: 39 41.178 2.337 0.790 0.448 0.947 0.658 CB 1.778 26 residues pruned to eliminate duplicates Z: 20 31.177 2.415 0.942 0.441 0.895 0.684 CB 1.812 20 residues pruned to eliminate duplicates Z: 19 16.514 2.017 0.445 0.517 0.889 0.556 CB 1.477 Z: 21 30.425 2.299 0.983 0.455 0.900 0.750 CB 1.736 19 residues pruned to eliminate duplicates Z: 26 47.948 2.453 1.218 0.504 0.960 0.760 CB 1.829 26 residues pruned to eliminate duplicates Z: 25 64.386 2.344 1.140 0.882 1.000 0.750 C 1.895 25 residues pruned to eliminate duplicates Z: 19 43.124 2.255 0.687 0.932 1.000 0.889 CB 1.866 19 residues pruned to eliminate duplicates Z: 20 47.571 2.268 0.868 0.889 1.000 0.895 C 1.854 20 residues pruned to eliminate duplicates Z: 41 48.780 2.404 1.031 0.438 0.900 0.575 CB 1.871 41 residues pruned to eliminate duplicates Z: 18 28.095 2.138 0.952 0.532 0.882 0.647 C 1.794 18 residues pruned to eliminate duplicates Z: 25 79.413 2.472 1.393 0.905 1.000 0.625 C 1.950 25 residues pruned to eliminate duplicates Z: 25 71.978 2.393 1.336 0.894 1.000 0.750 C 1.886 25 residues pruned to eliminate duplicates Z: 19 53.910 2.230 1.131 0.953 1.000 0.944 CB 1.840 19 residues pruned to eliminate duplicates Z: 30 51.492 2.284 0.891 0.766 0.931 0.759 C 1.879 20 residues pruned to eliminate duplicates Z: 56 61.624 2.510 0.990 0.453 0.927 0.655 CB 1.882 56 residues pruned to eliminate duplicates Z: 10 22.824 2.302 0.375 0.886 1.000 0.778 CA 1.734 10 residues pruned to eliminate duplicates Z: 10 10.322 2.096 0.683 0.370 0.778 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 28 43.102 2.511 0.886 0.442 0.926 0.519 CB 2.009 28 residues pruned to eliminate duplicates Z: 20 27.577 2.297 0.690 0.383 0.947 0.526 CB 1.949 18 residues pruned to eliminate duplicates Z: 20 46.187 2.225 0.859 0.888 1.000 0.737 CB 1.846 20 residues pruned to eliminate duplicates Z: 11 11.840 1.814 0.774 0.499 0.900 0.600 C 1.294 11 residues pruned to eliminate duplicates Z: 23 42.900 2.481 1.212 0.487 0.864 0.727 CB 1.956 23 residues pruned to eliminate duplicates Z: 20 40.110 2.107 0.895 0.885 0.947 0.632 C 1.756 20 residues pruned to eliminate duplicates Z: 62 63.892 2.486 0.944 0.490 0.934 0.508 CB 1.830 61 residues pruned to eliminate duplicates Z: 25 79.884 2.465 1.554 0.881 0.958 0.750 C 1.957 24 residues pruned to eliminate duplicates Z: 10 22.775 2.328 0.425 0.848 1.000 0.667 CB 1.698 10 residues pruned to eliminate duplicates Z: 79 77.177 2.454 1.048 0.471 0.949 0.628 CB 1.888 92 residues pruned to eliminate duplicates Z: 24 84.086 2.526 1.482 0.916 1.000 0.826 C 1.975 24 residues pruned to eliminate duplicates Z: 23 43.414 2.486 1.178 0.553 0.909 0.727 CB 1.787 23 residues pruned to eliminate duplicates Z: 12 11.064 1.666 0.681 0.482 0.909 0.636 C 1.335 12 residues pruned to eliminate duplicates Z: 19 24.123 2.209 0.837 0.398 0.833 0.778 C 1.873 21 residues pruned to eliminate duplicates Z: 26 82.018 2.389 1.547 0.921 1.000 0.760 CA 1.897 24 residues pruned to eliminate duplicates Z: 10 11.590 1.920 0.880 0.445 0.889 0.556 CA 1.274 4 residues pruned to eliminate duplicates Z: 10 22.252 2.306 0.281 0.910 1.000 0.889 CA 1.780 10 residues pruned to eliminate duplicates Z: 37 54.413 2.218 0.949 0.680 0.972 0.750 CB 1.827 39 residues pruned to eliminate duplicates Z: 13 20.863 2.332 0.873 0.477 0.833 0.667 C 1.693 13 residues pruned to eliminate duplicates Z: 15 23.277 2.161 0.884 0.563 0.929 0.643 C 1.547 15 residues pruned to eliminate duplicates Z: 27 32.971 2.268 1.191 0.415 0.846 0.615 CB 1.680 27 residues pruned to eliminate duplicates Z: 11 21.555 2.123 0.338 0.910 1.000 0.700 CB 1.702 11 residues pruned to eliminate duplicates Z: 19 44.901 2.238 0.798 0.950 1.000 0.944 CB 1.814 19 residues pruned to eliminate duplicates Z: 11 13.021 2.199 0.477 0.589 1.000 0.600 CB 1.164 11 residues pruned to eliminate duplicates Z: 26 38.036 2.452 0.879 0.477 0.920 0.480 CB 1.837 26 residues pruned to eliminate duplicates Z: 8 11.430 1.794 0.720 0.760 0.857 0.571 C 1.296 Z: 9 21.113 2.508 0.692 0.493 1.000 0.625 CB 1.770 9 residues pruned to eliminate duplicates Z: 19 41.606 2.255 0.636 0.937 1.000 0.889 CB 1.849 19 residues pruned to eliminate duplicates Z: 8 10.669 1.737 0.443 0.799 0.857 0.714 CB 1.445 8 residues pruned to eliminate duplicates Z: 25 74.671 2.454 1.354 0.904 0.958 0.792 C 1.960 25 residues pruned to eliminate duplicates Z: 10 27.900 2.300 0.651 0.907 1.000 0.889 CA 1.740 10 residues pruned to eliminate duplicates Z: 16 30.931 2.298 0.977 0.534 0.933 0.533 C 1.822 16 residues pruned to eliminate duplicates Z: 20 42.290 2.209 0.740 0.900 1.000 0.789 CA 1.802 20 residues pruned to eliminate duplicates Z: 20 45.836 2.175 0.922 0.918 1.000 0.789 CB 1.774 20 residues pruned to eliminate duplicates Z: 36 47.931 2.389 0.999 0.484 0.971 0.629 CB 1.775 37 residues pruned to eliminate duplicates Z: 17 30.537 2.039 0.680 0.924 0.938 0.812 C 1.669 17 residues pruned to eliminate duplicates Z: 20 42.347 2.344 0.959 0.626 0.947 0.684 C 1.984 19 residues pruned to eliminate duplicates Z: 20 52.750 2.244 1.059 0.926 1.000 0.947 CA 1.837 20 residues pruned to eliminate duplicates Z: 19 32.099 2.363 1.135 0.441 0.889 0.722 CB 1.794 19 residues pruned to eliminate duplicates Z: 10 22.344 2.423 0.761 0.594 0.889 0.556 CB 1.795 10 residues pruned to eliminate duplicates Z: 9 8.613 1.672 -0.034 0.922 1.000 0.750 CA 1.326 8 residues pruned to eliminate duplicates Z: 8 7.650 1.874 -0.219 0.919 1.000 0.857 CB 1.393 8 residues pruned to eliminate duplicates Z: 8 11.922 1.843 0.840 0.725 0.857 0.571 C 1.266 8 residues pruned to eliminate duplicates Z: 41 61.969 2.345 0.897 0.708 0.950 0.800 C 1.920 46 residues pruned to eliminate duplicates Z: 21 38.618 2.118 0.726 0.907 1.000 0.650 CB 1.680 21 residues pruned to eliminate duplicates Z: 20 48.094 2.247 0.889 0.920 1.000 0.895 CB 1.831 20 residues pruned to eliminate duplicates Z: 32 46.557 2.243 0.727 0.689 0.968 0.742 C 1.876 32 residues pruned to eliminate duplicates Z: 8 7.631 1.909 0.519 0.479 0.714 0.571 CA 1.423 8 residues pruned to eliminate duplicates Z: 15 32.840 2.177 0.999 0.650 1.000 0.714 CB 1.755 15 residues pruned to eliminate duplicates Z: 29 47.837 2.318 0.705 0.733 1.000 0.857 C 1.854 29 residues pruned to eliminate duplicates Z: 42 50.360 2.300 0.838 0.652 0.902 0.756 CB 1.790 42 residues pruned to eliminate duplicates Z: 8 26.031 2.498 0.482 0.897 1.000 0.857 CA 1.902 8 residues pruned to eliminate duplicates Z: 21 37.544 2.170 0.623 0.901 1.000 0.900 CB 1.701 21 residues pruned to eliminate duplicates Z: 10 13.070 1.806 0.926 0.809 0.778 0.556 CA 1.230 9 residues pruned to eliminate duplicates Z: 25 37.267 2.389 0.946 0.488 0.917 0.625 CB 1.807 25 residues pruned to eliminate duplicates Z: 8 7.442 1.828 -0.125 0.906 1.000 1.000 CB 1.251 8 residues pruned to eliminate duplicates Z: 19 52.654 2.284 1.082 0.900 1.000 0.944 CA 1.864 19 residues pruned to eliminate duplicates Z: 17 26.316 2.236 1.170 0.487 0.875 0.625 CB 1.570 17 residues pruned to eliminate duplicates Z: 19 45.338 2.267 0.745 0.942 1.000 0.889 CB 1.873 19 residues pruned to eliminate duplicates Z: 13 22.720 2.338 1.018 0.454 0.833 0.500 CB 1.748 13 residues pruned to eliminate duplicates Z: 24 42.085 2.426 1.152 0.557 0.913 0.652 CB 1.741 24 residues pruned to eliminate duplicates Z: 11 20.121 2.079 1.026 0.628 0.800 0.500 CB 1.674 11 residues pruned to eliminate duplicates Z: 18 29.513 2.267 1.089 0.524 0.824 0.765 CA 1.793 18 residues pruned to eliminate duplicates Z: 9 6.314 1.666 -0.185 0.873 1.000 0.750 CB 1.197 9 residues pruned to eliminate duplicates Z: 10 17.390 2.200 0.213 0.883 1.000 0.778 CB 1.570 10 residues pruned to eliminate duplicates Z: 18 26.042 2.205 1.044 0.501 0.882 0.706 CB 1.587 18 residues pruned to eliminate duplicates Z: 6 3.711 1.676 0.382 0.405 0.800 0.600 CB 0.990 6 residues pruned to eliminate duplicates Z: 41 41.250 2.335 0.848 0.490 0.875 0.525 CB 1.746 41 residues pruned to eliminate duplicates Z: 7 9.624 1.975 0.084 0.899 1.000 1.000 CB 1.312 8 residues pruned to eliminate duplicates Z: 8 11.972 1.832 0.554 0.804 1.000 0.571 C 1.220 8 residues pruned to eliminate duplicates Z: 19 39.151 2.239 0.598 0.937 1.000 0.944 CB 1.795 19 residues pruned to eliminate duplicates Z: 18 34.720 2.360 0.970 0.577 0.882 0.647 CB 1.907 18 residues pruned to eliminate duplicates Z: 23 27.993 2.249 1.020 0.480 0.818 0.727 CB 1.638 16 residues pruned to eliminate duplicates Z: 9 17.399 2.066 1.220 0.514 0.875 0.750 CB 1.512 10 residues pruned to eliminate duplicates Z: 13 19.262 2.234 0.769 0.426 0.917 0.500 CB 1.658 13 residues pruned to eliminate duplicates Z: 9 8.861 1.995 1.057 0.360 0.875 0.500 CB 1.014 9 residues pruned to eliminate duplicates Z: 9 23.702 2.128 0.872 0.694 1.000 0.750 C 1.761 9 residues pruned to eliminate duplicates Z: 60 55.314 2.378 0.943 0.470 0.932 0.525 CB 1.724 60 residues pruned to eliminate duplicates Z: 7 5.173 1.687 -0.081 0.522 1.000 0.333 O 1.333 Z: 23 36.751 2.323 1.285 0.479 0.864 0.682 CA 1.745 23 residues pruned to eliminate duplicates Z: 9 9.214 1.612 0.103 0.914 1.000 0.875 CB 1.296 8 residues pruned to eliminate duplicates Z: 44 52.112 2.291 0.701 0.610 0.953 0.651 C 1.927 44 residues pruned to eliminate duplicates Z: 9 6.230 1.604 -0.103 0.905 0.875 0.875 CB 1.247 9 residues pruned to eliminate duplicates Z: 11 22.903 2.449 0.898 0.487 0.900 0.600 CB 1.753 11 residues pruned to eliminate duplicates Z: 6 5.731 1.757 -0.235 0.830 1.000 0.600 CA 1.433 6 residues pruned to eliminate duplicates Z: 11 11.666 1.897 0.900 0.413 0.800 0.600 CB 1.402 11 residues pruned to eliminate duplicates Z: 7 6.528 1.808 0.347 0.493 0.833 0.667 C 1.322 7 residues pruned to eliminate duplicates Z: 25 74.940 2.416 1.382 0.895 0.958 0.750 CB 1.988 25 residues pruned to eliminate duplicates Z: 21 26.554 2.104 0.726 0.560 0.900 0.550 C 1.714 21 residues pruned to eliminate duplicates Z: 7 3.844 1.810 0.644 0.493 0.667 0.500 CB 0.796 7 residues pruned to eliminate duplicates Z: 6 8.342 1.679 0.284 0.856 1.000 1.000 C 1.276 6 residues pruned to eliminate duplicates Z: 7 16.477 2.076 0.840 0.868 0.833 0.333 CA 1.545 7 residues pruned to eliminate duplicates Z: 10 12.138 2.130 0.183 0.648 0.889 0.667 CA 1.574 10 residues pruned to eliminate duplicates Z: 9 28.771 2.391 0.708 0.911 1.000 0.625 CA 1.765 9 residues pruned to eliminate duplicates Z: 20 28.440 2.224 0.921 0.490 0.947 0.421 CB 1.628 20 residues pruned to eliminate duplicates Z: 21 42.273 2.164 0.893 0.905 1.000 0.850 CB 1.642 21 residues pruned to eliminate duplicates Z: 13 17.586 2.122 0.731 0.498 0.917 0.333 CB 1.511 9 residues pruned to eliminate duplicates Z: 41 55.049 2.443 1.104 0.490 0.950 0.700 CB 1.801 41 residues pruned to eliminate duplicates Z: 20 19.637 2.204 0.940 0.372 0.789 0.737 CB 1.530 18 residues pruned to eliminate duplicates Z: 8 12.960 1.872 0.680 0.736 0.857 0.429 CB 1.470 8 residues pruned to eliminate duplicates Z: 31 40.898 2.171 0.835 0.678 0.900 0.733 C 1.768 31 residues pruned to eliminate duplicates Z: 7 8.191 1.592 0.279 0.841 1.000 0.667 CB 1.225 6 residues pruned to eliminate duplicates Z: 10 19.113 2.208 0.152 0.921 1.000 1.000 CB 1.763 10 residues pruned to eliminate duplicates Z: 8 12.017 2.167 0.733 0.472 0.714 0.571 CA 1.742 8 residues pruned to eliminate duplicates Z: 51 73.289 2.587 1.088 0.505 0.960 0.640 CB 1.989 51 residues pruned to eliminate duplicates Z: 15 57.953 2.566 1.391 0.842 0.929 0.857 CA 2.025 15 residues pruned to eliminate duplicates Z: 7 13.439 2.084 0.636 0.701 0.833 0.500 CB 1.608 7 residues pruned to eliminate duplicates 6 1.845 1.446 0.119 0.297 0.800 0.600 CB 0.800 ? Z: 7 8.938 1.816 0.120 0.830 1.000 1.000 C 1.349 7 residues pruned to eliminate duplicates Z: 26 65.394 2.296 1.210 0.836 1.000 0.720 CB 1.929 26 residues pruned to eliminate duplicates Z: 28 52.563 2.479 1.146 0.488 0.963 0.667 CB 1.998 28 residues pruned to eliminate duplicates Z: 42 62.899 2.334 0.892 0.692 0.976 0.756 CB 1.913 42 residues pruned to eliminate duplicates Z: 8 10.397 2.022 0.954 0.437 0.714 0.714 CB 1.486 8 residues pruned to eliminate duplicates Z: 42 58.514 2.362 0.827 0.633 0.951 0.707 CB 1.965 43 residues pruned to eliminate duplicates Z: 6 5.855 1.622 0.376 0.769 1.000 0.800 C 0.925 Z: 14 24.899 2.208 0.844 0.490 1.000 0.769 CB 1.714 14 residues pruned to eliminate duplicates Z: 6 8.464 1.675 0.199 0.870 1.000 0.800 N 1.375 6 residues pruned to eliminate duplicates Z: 21 37.211 2.350 1.139 0.480 0.950 0.750 CA 1.778 21 residues pruned to eliminate duplicates Z: 14 16.926 2.167 0.746 0.522 0.846 0.692 CB 1.435 14 residues pruned to eliminate duplicates Z: 49 48.939 2.341 0.834 0.467 0.979 0.625 CB 1.739 52 residues pruned to eliminate duplicates Z: 15 10.134 2.059 0.231 0.426 0.786 0.714 CB 1.469 15 residues pruned to eliminate duplicates Z: 10 7.355 2.070 0.310 0.356 0.778 0.778 CB 1.359 10 residues pruned to eliminate duplicates Z: 6 6.023 1.772 0.250 0.723 1.000 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 19 14.269 1.882 0.365 0.530 0.944 0.722 CB 1.346 19 residues pruned to eliminate duplicates Z: 8 19.874 2.234 0.673 0.617 1.000 0.714 CB 1.798 8 residues pruned to eliminate duplicates Z: 10 25.708 2.227 0.623 0.903 1.000 0.556 CA 1.690 10 residues pruned to eliminate duplicates Z: 11 26.041 2.177 0.959 0.741 0.900 0.800 C 1.729 11 residues pruned to eliminate duplicates Z: 8 5.647 1.490 0.248 0.675 1.000 0.571 CB 0.977 7 residues pruned to eliminate duplicates Z: 9 9.756 1.790 0.576 0.522 1.000 0.500 CB 1.196 9 residues pruned to eliminate duplicates Z: 11 23.058 2.094 0.449 0.917 1.000 1.000 CA 1.695 11 residues pruned to eliminate duplicates Z: 25 83.591 2.467 1.544 0.942 0.958 0.833 C 1.968 27 residues pruned to eliminate duplicates Z: 18 49.747 2.292 1.103 0.891 1.000 0.824 CA 1.800 16 residues pruned to eliminate duplicates Z: 8 9.885 1.716 0.203 0.886 1.000 0.714 CB 1.305 8 residues pruned to eliminate duplicates Z: 11 24.547 2.467 0.824 0.497 0.900 0.600 CB 1.923 11 residues pruned to eliminate duplicates Z: 19 20.573 2.128 0.621 0.446 0.889 0.444 CA 1.671 19 residues pruned to eliminate duplicates Z: 13 13.140 2.081 0.418 0.534 0.833 0.500 CB 1.492 13 residues pruned to eliminate duplicates Z: 65 63.444 2.452 0.995 0.481 0.906 0.562 CB 1.824 65 residues pruned to eliminate duplicates Z: 23 23.228 2.071 0.828 0.453 0.909 0.500 CB 1.509 23 residues pruned to eliminate duplicates Z: 26 34.111 2.354 0.832 0.504 0.920 0.720 CB 1.713 26 residues pruned to eliminate duplicates Z: 14 15.723 2.058 0.928 0.487 0.769 0.385 CB 1.448 14 residues pruned to eliminate duplicates Z: 9 4.365 1.926 0.428 0.248 0.750 0.250 CB 1.000 9 residues pruned to eliminate duplicates Z: 8 5.990 1.563 0.494 0.387 0.857 0.571 CA 1.274 8 residues pruned to eliminate duplicates Z: 26 26.617 2.099 0.836 0.446 0.840 0.600 CB 1.738 26 residues pruned to eliminate duplicates Z: 7 8.454 2.006 0.257 0.553 0.833 0.833 CB 1.561 7 residues pruned to eliminate duplicates Z: 7 7.000 1.555 0.487 0.640 1.000 0.667 CA 1.084 Z: 21 30.044 2.259 0.682 0.522 0.900 0.650 C 1.921 21 residues pruned to eliminate duplicates Z: 10 27.886 2.168 0.813 0.932 1.000 0.778 CA 1.652 10 residues pruned to eliminate duplicates Z: 30 60.137 2.598 1.224 0.465 0.966 0.655 CB 2.075 32 residues pruned to eliminate duplicates Z: 19 12.792 1.922 0.396 0.431 0.778 0.500 CA 1.552 19 residues pruned to eliminate duplicates Z: 29 50.106 2.512 1.082 0.490 0.964 0.750 CB 1.897 29 residues pruned to eliminate duplicates Z: 6 11.497 1.719 0.566 0.855 1.000 1.000 CB 1.410 6 residues pruned to eliminate duplicates Z: 21 76.004 2.560 1.546 0.861 0.950 0.900 C 2.016 21 residues pruned to eliminate duplicates Z: 19 46.704 2.310 0.795 0.910 1.000 0.944 CB 1.883 19 residues pruned to eliminate duplicates Z: 25 77.978 2.438 1.455 0.913 0.958 0.750 C 1.964 26 residues pruned to eliminate duplicates Z: 13 26.572 2.364 1.072 0.385 0.917 0.667 CA 1.932 13 residues pruned to eliminate duplicates Z: 19 39.924 2.432 0.752 0.657 1.000 0.778 CB 1.909 20 residues pruned to eliminate duplicates Z: 18 18.327 2.054 0.495 0.534 0.941 0.471 CB 1.488 18 residues pruned to eliminate duplicates Z: 8 11.685 1.835 1.128 0.443 0.857 0.714 CA 1.399 8 residues pruned to eliminate duplicates Z: 18 71.259 2.500 1.557 0.863 1.000 0.941 CA 1.983 18 residues pruned to eliminate duplicates Z: 55 62.876 2.432 1.128 0.455 0.889 0.537 CB 1.947 55 residues pruned to eliminate duplicates Z: 17 15.263 1.905 0.760 0.445 0.750 0.562 CA 1.606 17 residues pruned to eliminate duplicates Z: 15 27.772 1.984 0.682 0.869 1.000 0.929 C 1.625 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 26 70.993 2.432 1.151 0.871 1.000 0.800 C 1.980 26 residues pruned to eliminate duplicates Z: 26 69.596 2.427 1.239 0.871 0.960 0.920 C 1.945 26 residues pruned to eliminate duplicates Z: 26 56.996 2.352 1.188 0.807 0.920 0.800 C 1.842 26 residues pruned to eliminate duplicates Z: 26 67.582 2.422 1.199 0.860 0.960 0.760 C 1.945 26 residues pruned to eliminate duplicates Z: 41 74.463 2.294 1.096 0.824 0.975 0.875 C 1.896 73 residues pruned to eliminate duplicates Z: 23 85.504 2.542 1.498 0.937 1.000 0.818 C 1.999 24 residues pruned to eliminate duplicates Z: 25 77.492 2.439 1.446 0.908 0.958 0.750 CA 1.965 25 residues pruned to eliminate duplicates Z: 26 70.977 2.422 1.352 0.856 0.960 0.880 C 1.915 26 residues pruned to eliminate duplicates Z: 25 72.733 2.472 1.469 0.854 0.917 0.833 C 1.960 25 residues pruned to eliminate duplicates Z: 26 72.431 2.416 1.353 0.837 1.000 0.800 C 1.906 26 residues pruned to eliminate duplicates Z: 25 76.954 2.482 1.366 0.866 1.000 0.875 C 1.959 25 residues pruned to eliminate duplicates Z: 25 81.955 2.470 1.483 0.873 1.000 0.833 C 1.987 25 residues pruned to eliminate duplicates Z: 26 69.779 2.354 1.394 0.841 1.000 0.840 C 1.847 26 residues pruned to eliminate duplicates Z: 24 74.020 2.521 1.541 0.865 0.913 0.783 C 1.933 24 residues pruned to eliminate duplicates Z: 26 75.474 2.422 1.494 0.861 0.960 0.840 C 1.913 26 residues pruned to eliminate duplicates Z: 24 79.653 2.511 1.539 0.873 0.957 0.826 C 1.984 24 residues pruned to eliminate duplicates Z: 27 74.174 2.334 1.602 0.843 0.962 0.769 C 1.855 27 residues pruned to eliminate duplicates Z: 24 82.739 2.512 1.605 0.889 0.957 0.783 C 1.984 24 residues pruned to eliminate duplicates Z: 25 77.790 2.437 1.527 0.849 1.000 0.708 C 1.911 25 residues pruned to eliminate duplicates Z: 40 67.496 2.295 1.254 0.727 0.949 0.615 CB 1.795 40 residues pruned to eliminate duplicates Z: 25 75.974 2.461 1.559 0.865 0.917 0.667 C 1.969 25 residues pruned to eliminate duplicates Z: 24 80.389 2.498 1.562 0.894 0.957 0.696 C 1.964 24 residues pruned to eliminate duplicates Z: 31 46.360 2.283 0.791 0.715 0.900 0.800 CB 1.893 31 residues pruned to eliminate duplicates Z: 31 45.939 2.231 0.791 0.715 0.967 0.700 C 1.788 31 residues pruned to eliminate duplicates Z: 30 38.677 2.178 0.820 0.695 0.862 0.793 C 1.759 30 residues pruned to eliminate duplicates Z: 20 46.666 2.229 0.869 0.912 1.000 0.684 CB 1.820 20 residues pruned to eliminate duplicates Z: 28 51.561 2.385 0.731 0.754 0.963 0.889 C 1.991 28 residues pruned to eliminate duplicates Z: 29 48.137 2.343 0.795 0.735 0.929 0.821 C 1.886 29 residues pruned to eliminate duplicates Z: 22 43.619 2.265 0.806 0.803 0.952 0.857 CB 1.875 22 residues pruned to eliminate duplicates Z: 32 36.872 2.103 0.770 0.645 0.903 0.742 C 1.721 32 residues pruned to eliminate duplicates Z: 26 38.740 2.262 0.805 0.715 0.880 0.680 CB 1.775 26 residues pruned to eliminate duplicates Z: 20 48.232 2.229 0.956 0.901 1.000 0.947 CB 1.810 20 residues pruned to eliminate duplicates Z: 30 48.336 2.336 0.812 0.721 0.897 0.793 C 1.937 30 residues pruned to eliminate duplicates Z: 34 44.735 2.204 0.757 0.667 0.939 0.727 CB 1.834 34 residues pruned to eliminate duplicates Z: 29 52.928 2.336 0.912 0.751 0.929 0.857 C 1.928 29 residues pruned to eliminate duplicates Z: 19 49.491 2.316 0.919 0.901 1.000 0.889 CB 1.874 19 residues pruned to eliminate duplicates Z: 30 43.451 2.290 0.693 0.706 0.931 0.793 CB 1.853 30 residues pruned to eliminate duplicates Z: 31 47.580 2.277 0.756 0.719 0.967 0.733 C 1.844 31 residues pruned to eliminate duplicates Z: 30 48.295 2.305 0.697 0.759 0.966 0.862 C 1.886 30 residues pruned to eliminate duplicates Z: 41 52.051 2.347 0.801 0.612 0.900 0.650 C 1.947 41 residues pruned to eliminate duplicates Z: 43 55.578 2.341 0.779 0.655 0.929 0.738 CB 1.921 43 residues pruned to eliminate duplicates Z: 8 6.915 1.644 0.625 0.539 0.857 0.571 C 1.098 Z: 6 5.841 1.815 1.087 0.382 0.600 0.400 CA 1.302 Z: 8 15.239 2.024 1.023 0.348 1.000 0.571 C 1.659 5 residues pruned to eliminate duplicates Z: 42 62.986 2.368 0.833 0.677 0.976 0.732 C 1.974 42 residues pruned to eliminate duplicates Z: 51 50.849 2.324 0.940 0.467 0.960 0.660 CB 1.719 60 residues pruned to eliminate duplicates Z: 14 30.498 2.496 0.936 0.543 0.846 0.769 CA 1.984 Z: 8 5.601 1.915 0.322 0.405 0.714 0.571 CA 1.295 8 residues pruned to eliminate duplicates Z: 17 25.330 2.303 0.836 0.469 0.812 0.688 CA 1.902 17 residues pruned to eliminate duplicates Z: 40 64.193 2.401 0.884 0.679 0.974 0.795 CB 1.978 40 residues pruned to eliminate duplicates Z: 41 58.068 2.354 0.816 0.692 0.950 0.800 CB 1.896 41 residues pruned to eliminate duplicates Z: 19 26.294 2.148 0.969 0.469 0.889 0.556 CB 1.702 16 residues pruned to eliminate duplicates Z: 6 5.040 1.497 0.620 0.481 1.000 0.400 CB 0.948 6 residues pruned to eliminate duplicates Z: 47 68.963 2.508 1.187 0.563 0.891 0.739 CB 1.958 49 residues pruned to eliminate duplicates Z: 8 19.072 2.239 0.997 0.522 0.857 0.571 C 1.841 8 residues pruned to eliminate duplicates Z: 27 25.423 2.136 0.984 0.372 0.885 0.462 CB 1.525 27 residues pruned to eliminate duplicates Z: 24 32.479 2.347 0.713 0.532 0.870 0.652 CB 1.877 24 residues pruned to eliminate duplicates Z: 18 15.338 2.052 0.811 0.387 0.765 0.471 CB 1.477 18 residues pruned to eliminate duplicates Z: 25 41.275 2.335 0.939 0.599 0.958 0.708 CB 1.766 24 residues pruned to eliminate duplicates Z: 9 12.652 2.266 0.741 0.400 0.750 0.625 CA 1.678 9 residues pruned to eliminate duplicates Z: 18 33.151 2.411 0.970 0.556 0.882 0.706 CB 1.817 18 residues pruned to eliminate duplicates Z: 21 35.369 2.378 0.865 0.585 0.950 0.700 CB 1.731 21 residues pruned to eliminate duplicates Z: 24 36.928 2.349 0.839 0.610 0.913 0.696 CB 1.759 24 residues pruned to eliminate duplicates Z: 40 48.163 2.265 1.262 0.513 0.872 0.590 CB 1.705 40 residues pruned to eliminate duplicates Z: 10 10.648 2.031 0.930 0.399 0.778 0.444 CB 1.295 10 residues pruned to eliminate duplicates Z: 10 6.003 1.706 0.646 0.385 0.667 0.333 CB 1.207 10 residues pruned to eliminate duplicates Z: 9 9.766 1.797 0.630 0.420 0.875 0.250 C 1.465 9 residues pruned to eliminate duplicates Z: 20 16.633 2.155 0.491 0.390 0.789 0.368 C 1.689 20 residues pruned to eliminate duplicates Z: 26 49.194 2.423 1.205 0.541 0.960 0.600 CB 1.842 26 residues pruned to eliminate duplicates Z: 8 8.183 1.898 0.950 0.367 0.714 0.286 C 1.349 8 residues pruned to eliminate duplicates Z: 26 41.153 2.325 1.184 0.476 0.880 0.680 CA 1.887 26 residues pruned to eliminate duplicates Z: 25 47.275 2.369 1.037 0.522 1.000 0.625 CB 1.957 25 residues pruned to eliminate duplicates Z: 24 57.072 2.518 1.364 0.500 0.957 0.826 CA 2.091 24 residues pruned to eliminate duplicates Z: 19 35.558 2.448 1.124 0.453 0.889 0.778 C 1.903 19 residues pruned to eliminate duplicates Z: 22 29.258 2.329 1.057 0.393 0.762 0.619 CB 1.958 22 residues pruned to eliminate duplicates Z: 30 48.857 2.453 1.151 0.484 0.897 0.586 CB 1.950 30 residues pruned to eliminate duplicates Z: 23 41.900 2.490 1.240 0.495 0.818 0.591 CB 1.967 23 residues pruned to eliminate duplicates Z: 21 31.172 2.358 1.050 0.380 0.900 0.600 CA 1.821 21 residues pruned to eliminate duplicates Z: 43 50.019 2.421 0.935 0.454 0.905 0.595 CB 1.908 43 residues pruned to eliminate duplicates Z: 18 39.817 2.543 1.295 0.476 0.882 0.765 CB 1.923 18 residues pruned to eliminate duplicates Z: 14 29.872 2.292 1.334 0.469 0.846 0.538 CB 1.889 14 residues pruned to eliminate duplicates Z: 23 59.349 2.557 1.372 0.570 0.955 0.682 CB 2.042 23 residues pruned to eliminate duplicates Z: 17 37.633 2.580 1.229 0.510 0.875 0.812 CB 1.852 17 residues pruned to eliminate duplicates Z: 8 16.171 2.038 0.771 0.547 1.000 0.714 C 1.617 8 residues pruned to eliminate duplicates Z: 15 33.587 2.336 1.287 0.516 0.857 0.643 C 1.929 15 residues pruned to eliminate duplicates Z: 14 16.842 2.159 0.849 0.423 0.769 0.538 CB 1.649 14 residues pruned to eliminate duplicates Z: 26 44.867 2.469 1.176 0.492 0.880 0.600 CB 1.913 26 residues pruned to eliminate duplicates Z: 6 16.140 2.103 1.343 0.630 0.800 0.400 C 1.621 6 residues pruned to eliminate duplicates Z: 16 29.685 2.272 1.242 0.539 0.800 0.533 C 1.809 16 residues pruned to eliminate duplicates Z: 45 46.428 2.429 0.861 0.458 0.864 0.409 CB 1.872 45 residues pruned to eliminate duplicates Z: 23 32.424 2.416 0.776 0.504 0.864 0.545 CB 1.858 23 residues pruned to eliminate duplicates Z: 40 58.463 2.544 0.945 0.477 0.974 0.667 CB 1.988 40 residues pruned to eliminate duplicates Z: 38 61.396 2.566 1.082 0.511 0.946 0.703 CB 1.976 38 residues pruned to eliminate duplicates Z: 52 60.858 2.553 0.959 0.482 0.902 0.667 CB 1.923 52 residues pruned to eliminate duplicates Z: 40 56.573 2.518 1.028 0.477 0.923 0.641 CB 1.966 40 residues pruned to eliminate duplicates Z: 61 63.573 2.500 0.982 0.458 0.917 0.550 CB 1.886 61 residues pruned to eliminate duplicates Z: 39 59.164 2.536 1.067 0.490 0.947 0.632 CB 1.952 39 residues pruned to eliminate duplicates Z: 41 45.652 2.442 0.949 0.422 0.900 0.525 CB 1.828 41 residues pruned to eliminate duplicates Z: 64 61.932 2.439 1.095 0.448 0.873 0.603 CB 1.844 64 residues pruned to eliminate duplicates Z: 43 47.595 2.404 1.011 0.436 0.929 0.381 CB 1.748 43 residues pruned to eliminate duplicates Z: 22 37.212 2.460 0.860 0.421 1.000 0.429 CA 1.926 22 residues pruned to eliminate duplicates Z: 62 73.669 2.516 1.074 0.500 0.951 0.557 CB 1.900 62 residues pruned to eliminate duplicates Z: 61 60.945 2.469 0.951 0.450 0.917 0.517 CB 1.875 61 residues pruned to eliminate duplicates Z: 63 67.492 2.479 1.090 0.479 0.903 0.532 CB 1.871 63 residues pruned to eliminate duplicates Z: 48 49.538 2.414 0.946 0.457 0.872 0.404 CB 1.843 61 residues pruned to eliminate duplicates Z: 42 50.163 2.459 0.961 0.462 0.927 0.439 CB 1.823 42 residues pruned to eliminate duplicates Z: 48 52.353 2.379 1.038 0.458 0.915 0.468 CB 1.797 48 residues pruned to eliminate duplicates Z: 54 69.925 2.559 1.125 0.481 0.925 0.623 CB 1.947 54 residues pruned to eliminate duplicates Z: 46 49.009 2.430 0.860 0.453 0.911 0.444 CB 1.861 46 residues pruned to eliminate duplicates Z: 63 61.471 2.446 1.031 0.471 0.903 0.565 CB 1.793 63 residues pruned to eliminate duplicates Z: 25 27.499 2.375 0.898 0.428 0.792 0.458 CB 1.695 25 residues pruned to eliminate duplicates Z: 45 48.270 2.436 0.919 0.444 0.909 0.477 CB 1.814 45 residues pruned to eliminate duplicates Z: 61 66.885 2.522 1.039 0.479 0.900 0.600 CB 1.906 61 residues pruned to eliminate duplicates Z: 42 45.859 2.426 0.836 0.442 0.927 0.463 CB 1.841 42 residues pruned to eliminate duplicates Z: 27 27.074 2.249 0.837 0.463 0.846 0.385 CB 1.578 27 residues pruned to eliminate duplicates Z: 34 39.833 2.457 0.778 0.446 0.909 0.636 CB 1.845 34 residues pruned to eliminate duplicates Z: 54 63.422 2.484 1.008 0.468 0.925 0.585 CB 1.951 54 residues pruned to eliminate duplicates Z: 65 74.207 2.492 1.123 0.468 0.953 0.656 CB 1.902 65 residues pruned to eliminate duplicates Z: 40 52.903 2.456 0.961 0.504 0.949 0.615 CB 1.846 40 residues pruned to eliminate duplicates Z: 18 37.537 2.561 0.950 0.480 0.941 0.765 CB 1.976 18 residues pruned to eliminate duplicates Z: 20 29.449 2.437 0.817 0.442 0.895 0.684 CB 1.811 20 residues pruned to eliminate duplicates Z: 59 66.425 2.492 0.978 0.494 0.948 0.638 CB 1.877 59 residues pruned to eliminate duplicates Z: 24 34.259 2.407 0.798 0.472 0.913 0.696 CB 1.860 24 residues pruned to eliminate duplicates Z: 24 47.225 2.497 1.060 0.558 0.957 0.739 CB 1.893 24 residues pruned to eliminate duplicates Z: 19 25.256 2.474 0.564 0.438 0.889 0.667 CB 1.845 19 residues pruned to eliminate duplicates Z: 20 27.272 2.419 0.737 0.437 0.895 0.632 CB 1.775 20 residues pruned to eliminate duplicates Z: 25 45.608 2.494 1.088 0.533 0.917 0.667 CB 1.888 25 residues pruned to eliminate duplicates Z: 72 71.133 2.496 1.004 0.469 0.930 0.634 CB 1.874 72 residues pruned to eliminate duplicates Z: 26 39.503 2.429 1.045 0.485 0.920 0.720 CB 1.755 26 residues pruned to eliminate duplicates Z: 76 73.855 2.450 1.076 0.478 0.933 0.653 CB 1.837 76 residues pruned to eliminate duplicates Z: 61 55.432 2.428 0.879 0.437 0.900 0.567 CB 1.859 61 residues pruned to eliminate duplicates Z: 18 36.472 2.521 0.900 0.503 0.941 0.824 CB 1.957 18 residues pruned to eliminate duplicates Z: 19 38.867 2.523 1.154 0.478 0.889 0.778 CB 1.940 19 residues pruned to eliminate duplicates Z: 30 37.584 2.373 1.018 0.471 0.897 0.655 CB 1.673 30 residues pruned to eliminate duplicates Z: 15 19.990 2.244 0.969 0.452 0.857 0.571 CB 1.481 15 residues pruned to eliminate duplicates Z: 35 29.387 2.243 0.679 0.456 0.912 0.647 CB 1.535 35 residues pruned to eliminate duplicates Z: 13 19.963 2.114 1.041 0.525 0.833 0.583 CB 1.564 13 residues pruned to eliminate duplicates Z: 28 25.881 2.147 0.706 0.480 0.815 0.481 CB 1.704 28 residues pruned to eliminate duplicates Z: 27 36.994 2.357 0.963 0.491 0.885 0.692 CB 1.789 27 residues pruned to eliminate duplicates Z: 80 69.189 2.457 0.939 0.443 0.937 0.658 CB 1.850 80 residues pruned to eliminate duplicates Z: 18 32.783 2.366 1.264 0.496 0.824 0.647 CB 1.810 18 residues pruned to eliminate duplicates Z: 38 47.206 2.387 0.878 0.486 0.973 0.649 CB 1.805 38 residues pruned to eliminate duplicates Z: 38 45.087 2.414 0.838 0.463 0.973 0.649 CB 1.782 38 residues pruned to eliminate duplicates Z: 40 45.329 2.335 0.929 0.477 0.974 0.718 CB 1.693 40 residues pruned to eliminate duplicates Z: 16 21.658 2.273 0.587 0.412 0.933 0.600 CB 1.823 16 residues pruned to eliminate duplicates Z: 36 51.093 2.455 1.013 0.487 0.971 0.571 CB 1.822 36 residues pruned to eliminate duplicates Z: 30 36.209 2.304 1.008 0.457 0.966 0.655 CB 1.572 30 residues pruned to eliminate duplicates Z: 39 42.134 2.344 0.911 0.443 0.947 0.553 CB 1.708 39 residues pruned to eliminate duplicates Z: 36 45.056 2.400 0.951 0.467 0.971 0.657 CB 1.731 36 residues pruned to eliminate duplicates Z: 18 20.500 2.142 0.593 0.431 1.000 0.529 CB 1.565 18 residues pruned to eliminate duplicates Z: 39 43.098 2.343 0.874 0.468 0.974 0.684 CB 1.690 39 residues pruned to eliminate duplicates Z: 90 82.697 2.476 1.005 0.482 0.955 0.640 CB 1.884 90 residues pruned to eliminate duplicates Z: 37 50.506 2.417 0.972 0.496 0.972 0.667 CB 1.824 37 residues pruned to eliminate duplicates Z: 37 42.263 2.372 0.946 0.406 0.972 0.611 CB 1.732 37 residues pruned to eliminate duplicates Z: 52 49.893 2.340 0.873 0.455 0.961 0.529 CB 1.738 52 residues pruned to eliminate duplicates Z: 90 63.383 2.345 0.815 0.442 0.933 0.551 CB 1.797 90 residues pruned to eliminate duplicates Z: 106 77.369 2.404 0.950 0.456 0.924 0.524 CB 1.825 106 residues pruned to eliminate duplicates Z: 20 14.752 1.943 0.422 0.524 0.842 0.421 CB 1.421 20 residues pruned to eliminate duplicates Z: 57 31.065 2.170 0.613 0.382 0.893 0.589 CB 1.506 57 residues pruned to eliminate duplicates Z: 52 47.706 2.330 0.833 0.461 0.941 0.627 CB 1.730 52 residues pruned to eliminate duplicates Z: 17 15.452 2.000 0.379 0.419 1.000 0.375 CB 1.525 17 residues pruned to eliminate duplicates Z: 17 19.770 2.092 0.457 0.531 1.000 0.438 CB 1.573 17 residues pruned to eliminate duplicates Z: 17 13.680 2.079 0.470 0.472 0.750 0.500 CB 1.535 17 residues pruned to eliminate duplicates Z: 16 16.349 2.095 0.402 0.523 0.933 0.533 CB 1.505 16 residues pruned to eliminate duplicates Z: 19 19.166 2.012 0.586 0.505 0.944 0.611 CB 1.491 19 residues pruned to eliminate duplicates Z: 18 16.760 2.054 0.498 0.532 0.824 0.471 CB 1.554 18 residues pruned to eliminate duplicates Z: 52 51.295 2.334 0.957 0.455 0.941 0.588 CB 1.751 52 residues pruned to eliminate duplicates Z: 56 39.172 2.242 0.650 0.427 0.945 0.582 CB 1.629 56 residues pruned to eliminate duplicates Z: 17 20.335 2.143 0.475 0.525 1.000 0.500 CB 1.569 17 residues pruned to eliminate duplicates Z: 19 17.442 2.018 0.522 0.516 0.889 0.667 CB 1.483 19 residues pruned to eliminate duplicates Z: 19 17.376 1.999 0.515 0.509 0.944 0.611 CB 1.419 19 residues pruned to eliminate duplicates Z: 20 17.308 1.918 0.586 0.524 0.947 0.684 CB 1.346 20 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 39 B: 16 C: 130 CC for partial structure against native data = 34.05 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.409, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.464, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.539, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.542, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.820 for dens.mod. cycle 6 = 0.301, Contrast = 0.563, Connect. = 0.822 for dens.mod. cycle 7 = 0.301, Contrast = 0.568, Connect. = 0.824 for dens.mod. cycle 8 = 0.301, Contrast = 0.572, Connect. = 0.826 for dens.mod. cycle 9 = 0.301, Contrast = 0.575, Connect. = 0.827 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 2.84 - 2.25 - 1.96 - 1.78 - 1.65 - 1.55 - 1.47 - 1.41 - 1.35 - 1.30 0.630 0.707 0.732 0.711 0.733 0.752 0.736 0.708 0.694 0.647 0.813 0.880 0.911 0.887 0.900 0.910 0.894 0.867 0.849 0.808 N 5373 5316 5425 5353 5414 5457 5495 4963 5874 4494 Estimated mean FOM = 0.706 Pseudo-free CC = 72.33 % Best trace (cycle 1 with CC 39.51%) was saved as ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 4.5 - FFTs and peak-searches 18.6 - Sphere of influence 0.6 - Rest of density modification 0.0 - Alpha-helix search 1600.6 - Tripeptide search 3580.2 - Chain tracing 0.0 - NCS analysis 14.3 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:51:04 Total time: 5219.40 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 87.39 Used memory is bytes: 12376912