++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:04:00 on 15 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: ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.ins Phases from ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.phi Native data from ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.hkl Listing output to ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.lst Phases output to ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.phs Poly-Ala trace output to ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 30388 Reflections read from file ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.phi 30388 Reflections read from file ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.hkl 30388 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by -0.000039h^2 +0.000105k^2 -0.000054l^2 +0.000000kl +0.000000hl +0.000000hk 389 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 128 x 256 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.675 = 0.300, Contrast = 0.317, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.378, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.440, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.464, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.481, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.493, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.504, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.511, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.518, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.523, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2390 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 312 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 8.886 1.771 0.260 0.666 1.000 0.692 CB 0.947 B: 7 6.355 1.488 0.121 0.842 1.000 0.833 C 1.159 C: 8 6.249 1.522 0.163 0.803 1.000 0.429 CB 1.024 7 residues pruned to eliminate duplicates D: 11 10.226 1.856 0.355 0.804 1.000 0.700 CB 0.986 E: 8 12.880 1.738 0.565 0.859 1.000 0.857 CB 1.317 8 residues pruned to eliminate duplicates F: 6 10.885 1.826 0.543 0.851 1.000 0.600 C 1.279 6 residues pruned to eliminate duplicates G: 8 7.127 1.530 0.728 0.632 0.857 0.714 C 1.051 8 residues pruned to eliminate duplicates H: 6 5.862 1.591 0.209 0.705 1.000 0.400 CA 1.131 3 residues pruned to eliminate duplicates I: 14 12.655 1.784 0.513 0.649 0.923 0.692 CB 1.226 14 residues pruned to eliminate duplicates J: 13 12.029 1.559 0.555 0.813 0.917 0.500 CA 1.190 K: 11 6.486 1.566 0.324 0.510 0.900 0.700 CB 1.088 L: 12 5.106 1.593 0.368 0.447 0.909 0.727 CB 0.821 12 residues pruned to eliminate duplicates M: 21 8.615 1.610 0.513 0.336 0.750 0.600 CB 1.261 11 residues pruned to eliminate duplicates N: 8 10.981 1.633 0.809 0.681 1.000 1.000 CB 1.189 O: 11 9.325 1.663 0.474 0.572 0.900 0.700 CB 1.247 8 residues pruned to eliminate duplicates P: 9 5.649 1.620 0.350 0.567 1.000 0.750 CA 0.856 9 residues pruned to eliminate duplicates Q: 12 11.416 1.534 0.749 0.798 0.909 0.727 CA 1.087 12 residues pruned to eliminate duplicates R: 10 13.108 1.591 0.928 0.814 1.000 0.889 CA 1.084 11 residues pruned to eliminate duplicates S: 15 3.405 1.411 0.571 0.312 0.786 0.500 CB 0.644 T: 9 3.743 1.411 0.374 0.500 0.750 0.500 CB 0.910 U: 10 13.516 1.436 0.790 0.835 1.000 0.667 CA 1.312 9 residues pruned to eliminate duplicates V: 11 11.293 1.679 0.599 0.761 1.000 0.600 N 1.055 W: 10 8.551 1.903 0.296 0.914 1.000 1.000 CB 0.817 10 residues pruned to eliminate duplicates X: 11 16.073 1.581 0.953 0.919 1.000 0.600 CA 1.160 11 residues pruned to eliminate duplicates Y: 9 7.410 1.683 0.525 0.843 0.875 0.875 CB 0.869 9 residues pruned to eliminate duplicates Z: 8 5.935 1.548 0.191 0.737 0.857 0.857 CB 1.147 8 residues pruned to eliminate duplicates Z: 6 4.177 1.793 0.013 0.576 0.800 0.600 CB 1.196 Z: 9 6.208 1.425 0.303 0.824 1.000 0.625 CB 0.893 Z: 11 6.614 1.417 0.553 0.791 1.000 0.500 CB 0.736 12 residues pruned to eliminate duplicates Z: 7 2.450 1.319 -0.014 0.470 0.833 0.500 CB 0.950 Z: 11 5.592 1.565 0.278 0.445 1.000 0.500 CB 0.935 6 residues pruned to eliminate duplicates Z: 10 5.737 1.506 0.624 0.568 0.889 0.667 CA 0.823 10 residues pruned to eliminate duplicates Z: 11 6.373 1.573 0.492 0.511 0.800 0.500 CB 1.061 11 residues pruned to eliminate duplicates Z: 9 7.721 1.573 0.490 0.618 1.000 0.500 CB 1.042 Z: 9 7.445 1.625 0.793 0.707 0.625 0.625 CA 1.198 9 residues pruned to eliminate duplicates Z: 11 12.487 1.530 0.778 0.795 1.000 0.700 C 1.121 11 residues pruned to eliminate duplicates Z: 11 14.745 1.574 1.008 0.838 1.000 0.800 CA 1.102 11 residues pruned to eliminate duplicates Z: 15 10.573 1.578 0.593 0.861 0.929 0.643 CB 0.890 15 residues pruned to eliminate duplicates Z: 8 8.580 1.565 0.850 0.886 0.714 0.571 CA 1.132 8 residues pruned to eliminate duplicates Z: 14 12.113 1.567 0.652 0.821 0.923 0.692 CB 1.064 14 residues pruned to eliminate duplicates Z: 11 5.628 1.583 0.403 0.386 0.900 0.500 CB 1.005 11 residues pruned to eliminate duplicates Z: 12 7.448 1.575 0.383 0.604 0.909 0.818 CB 1.026 12 residues pruned to eliminate duplicates 6 1.591 1.753 0.217 0.106 0.600 0.400 CB 0.917 ? Z: 10 4.979 1.474 0.875 0.455 0.889 0.556 CB 0.708 6 1.940 1.021 0.394 0.485 1.000 0.800 O 0.619 ? Z: 10 4.667 1.300 0.443 0.522 0.889 0.667 CA 0.913 6 residues pruned to eliminate duplicates Z: 6 4.679 1.177 0.621 0.778 1.000 0.800 CA 0.858 Z: 6 4.720 1.396 0.262 0.639 1.000 0.600 O 1.052 6 residues pruned to eliminate duplicates Z: 7 2.273 1.358 0.165 0.313 0.667 0.333 N 1.081 4 residues pruned to eliminate duplicates Z: 6 3.203 1.436 0.210 0.454 0.800 0.400 C 1.080 Z: 12 6.960 1.581 0.486 0.745 0.818 0.545 CA 0.877 8 residues pruned to eliminate duplicates Z: 10 6.836 1.638 0.575 0.469 0.778 0.444 CA 1.172 Z: 7 4.070 1.397 0.435 0.391 1.000 0.667 CB 0.930 7 residues pruned to eliminate duplicates Z: 6 6.757 1.846 0.352 0.476 1.000 0.800 CA 1.241 6 residues pruned to eliminate duplicates Z: 6 2.055 1.231 0.091 0.579 1.000 0.400 N 0.635 Z: 6 3.915 1.535 0.552 0.774 0.800 0.800 CB 0.721 Z: 6 5.419 1.529 0.638 0.591 1.000 0.400 CB 0.887 Z: 7 3.788 1.366 0.374 0.507 0.833 0.667 CB 0.982 Z: 7 2.788 1.252 0.406 0.316 0.833 0.333 C 0.951 Z: 6 5.049 1.791 -0.060 0.684 1.000 0.600 N 1.134 6 residues pruned to eliminate duplicates Z: 7 10.634 1.639 0.556 0.759 1.000 0.833 CB 1.352 7 residues pruned to eliminate duplicates Z: 7 6.442 1.515 0.589 0.716 1.000 0.833 CB 0.898 6 residues pruned to eliminate duplicates Z: 10 6.393 1.662 0.284 0.481 0.889 0.667 CB 1.145 10 residues pruned to eliminate duplicates 8 1.007 1.372 0.072 0.184 0.857 0.429 CB 0.441 ? Z: 6 3.346 1.215 0.866 0.334 1.000 0.400 CA 0.791 Z: 6 4.784 1.386 0.412 0.610 1.000 0.800 CA 0.985 Z: 6 2.300 1.287 0.411 0.561 0.800 0.800 CA 0.668 Z: 6 5.984 1.619 0.905 0.802 1.000 0.800 CB 0.667 7 residues pruned to eliminate duplicates Z: 9 6.840 1.261 0.876 0.769 0.875 0.750 CB 0.921 9 residues pruned to eliminate duplicates Z: 7 2.094 1.180 0.162 0.395 1.000 0.500 CB 0.696 Z: 7 3.016 1.508 -0.131 0.465 1.000 0.667 CB 0.974 7 residues pruned to eliminate duplicates Z: 6 3.653 1.106 0.879 0.736 1.000 0.400 CB 0.636 5 residues pruned to eliminate duplicates 145 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 13 D: 13 E: 6 F: 19 G: 13 H: 10 I: 9 J: 39 K: 7 CC for partial structure against native data = 21.15 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.415, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2000 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 313 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 32.560 2.102 0.624 0.864 1.000 0.842 CA 1.604 B: 15 25.811 2.238 0.551 0.792 1.000 0.714 CB 1.538 C: 16 34.552 2.315 0.545 0.862 1.000 0.933 CB 1.832 D: 10 31.020 2.578 0.520 0.812 1.000 0.889 CA 2.012 10 residues pruned to eliminate duplicates E: 21 25.703 2.191 0.418 0.768 0.900 0.800 CB 1.622 17 residues pruned to eliminate duplicates F: 10 16.769 1.974 0.556 0.839 0.889 0.444 CB 1.529 G: 21 32.358 2.303 0.403 0.810 1.000 0.750 CB 1.709 21 residues pruned to eliminate duplicates H: 22 24.846 2.154 0.232 0.806 0.952 0.857 CB 1.643 22 residues pruned to eliminate duplicates I: 9 17.252 2.031 0.627 0.823 1.000 0.750 CA 1.395 9 residues pruned to eliminate duplicates J: 21 37.242 2.308 0.705 0.770 1.000 0.500 CB 1.667 21 residues pruned to eliminate duplicates K: 32 40.505 2.292 0.707 0.636 0.935 0.710 CB 1.750 L: 20 27.255 2.071 0.427 0.852 1.000 0.895 CA 1.565 20 residues pruned to eliminate duplicates M: 19 37.004 2.208 0.671 0.865 1.000 0.833 CA 1.731 20 residues pruned to eliminate duplicates N: 8 18.594 2.137 0.506 0.770 1.000 0.286 CA 1.719 8 residues pruned to eliminate duplicates O: 13 28.963 2.380 0.483 0.837 1.000 0.917 CA 1.772 13 residues pruned to eliminate duplicates P: 16 26.179 2.082 0.564 0.835 1.000 0.800 CB 1.555 15 residues pruned to eliminate duplicates Q: 9 20.010 2.068 0.515 0.908 1.000 0.875 CB 1.603 R: 15 34.001 2.327 0.502 0.860 1.000 0.714 CA 1.912 15 residues pruned to eliminate duplicates S: 39 32.939 2.168 0.732 0.495 0.868 0.579 CB 1.647 39 residues pruned to eliminate duplicates T: 36 36.607 2.261 0.670 0.542 0.914 0.600 CB 1.719 36 residues pruned to eliminate duplicates U: 11 38.513 2.493 0.926 0.813 1.000 0.800 CA 1.931 11 residues pruned to eliminate duplicates V: 14 29.757 2.251 0.685 0.810 1.000 0.692 CA 1.662 14 residues pruned to eliminate duplicates W: 17 29.772 2.138 0.815 0.763 0.938 0.688 CB 1.620 16 residues pruned to eliminate duplicates X: 17 28.408 2.158 0.914 0.788 0.938 0.688 CB 1.424 16 residues pruned to eliminate duplicates Y: 20 23.628 2.215 0.226 0.800 0.947 0.684 CB 1.621 20 residues pruned to eliminate duplicates Z: 10 22.346 2.008 0.813 0.822 1.000 0.444 CA 1.547 10 residues pruned to eliminate duplicates Z: 59 33.188 2.039 0.662 0.501 0.914 0.638 CB 1.406 25 residues pruned to eliminate duplicates Z: 6 3.035 1.887 -0.183 0.764 0.600 0.400 CA 1.160 6 residues pruned to eliminate duplicates Z: 18 38.250 2.212 0.773 0.884 1.000 0.882 CB 1.710 18 residues pruned to eliminate duplicates Z: 8 18.493 2.217 0.653 0.780 1.000 0.857 CA 1.490 8 residues pruned to eliminate duplicates Z: 33 41.455 2.342 0.668 0.601 0.938 0.625 CB 1.818 34 residues pruned to eliminate duplicates Z: 9 20.416 2.115 0.534 0.905 1.000 0.750 CB 1.584 9 residues pruned to eliminate duplicates Z: 15 26.069 2.167 0.711 0.724 1.000 0.786 CB 1.535 15 residues pruned to eliminate duplicates Z: 17 26.262 2.198 0.625 0.788 0.938 0.750 CB 1.522 17 residues pruned to eliminate duplicates Z: 47 37.352 2.146 0.600 0.580 0.935 0.565 CB 1.589 20 residues pruned to eliminate duplicates Z: 42 36.648 2.222 0.587 0.579 0.927 0.634 CB 1.622 41 residues pruned to eliminate duplicates Z: 16 25.384 2.174 0.499 0.787 1.000 0.800 CB 1.562 16 residues pruned to eliminate duplicates Z: 34 40.600 2.287 0.762 0.577 0.939 0.667 CB 1.733 34 residues pruned to eliminate duplicates Z: 15 27.810 2.214 0.831 0.768 0.929 0.786 CB 1.557 15 residues pruned to eliminate duplicates Z: 21 35.093 2.218 0.747 0.830 0.950 0.600 CB 1.603 21 residues pruned to eliminate duplicates Z: 10 12.953 1.707 0.519 0.750 1.000 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 48 37.941 2.108 0.489 0.683 0.936 0.787 CB 1.592 33 residues pruned to eliminate duplicates Z: 9 18.512 2.160 0.478 0.864 1.000 0.875 CB 1.503 9 residues pruned to eliminate duplicates Z: 9 16.926 2.040 0.506 0.815 1.000 0.875 CA 1.482 9 residues pruned to eliminate duplicates Z: 48 37.563 2.104 0.616 0.593 0.936 0.447 CB 1.576 48 residues pruned to eliminate duplicates Z: 21 36.271 2.220 0.620 0.810 1.000 0.800 CB 1.721 21 residues pruned to eliminate duplicates Z: 16 24.787 2.199 0.617 0.803 0.933 0.733 CB 1.480 16 residues pruned to eliminate duplicates Z: 24 33.195 2.199 0.777 0.632 0.913 0.565 CA 1.714 24 residues pruned to eliminate duplicates Z: 18 27.645 2.148 0.528 0.808 0.941 0.882 CA 1.659 18 residues pruned to eliminate duplicates Z: 18 21.359 1.958 0.720 0.740 0.882 0.706 CB 1.406 18 residues pruned to eliminate duplicates Z: 47 41.117 2.140 0.617 0.600 0.957 0.478 CB 1.666 48 residues pruned to eliminate duplicates Z: 18 24.727 2.090 0.649 0.731 1.000 0.706 CB 1.412 18 residues pruned to eliminate duplicates Z: 34 32.472 2.195 0.547 0.626 0.939 0.606 CB 1.574 33 residues pruned to eliminate duplicates Z: 15 23.566 2.275 0.489 0.779 0.929 0.643 CB 1.565 15 residues pruned to eliminate duplicates Z: 20 36.027 2.098 0.776 0.861 1.000 0.895 CB 1.630 20 residues pruned to eliminate duplicates Z: 7 22.159 2.211 0.750 0.879 1.000 1.000 CB 1.695 7 residues pruned to eliminate duplicates Z: 16 25.147 2.220 0.486 0.794 1.000 0.800 CB 1.521 16 residues pruned to eliminate duplicates Z: 19 43.905 2.210 0.899 0.864 1.000 0.722 CA 1.807 19 residues pruned to eliminate duplicates Z: 11 25.518 2.263 0.675 0.889 1.000 0.900 CB 1.532 11 residues pruned to eliminate duplicates Z: 22 30.519 2.155 0.416 0.814 1.000 0.762 CB 1.660 22 residues pruned to eliminate duplicates Z: 10 10.862 1.929 0.671 0.537 0.889 0.778 CB 1.219 10 residues pruned to eliminate duplicates Z: 35 37.695 2.286 0.751 0.562 0.912 0.676 CB 1.668 35 residues pruned to eliminate duplicates Z: 8 16.458 2.195 0.530 0.770 1.000 0.857 CA 1.458 8 residues pruned to eliminate duplicates Z: 20 30.817 2.230 0.566 0.782 1.000 0.474 CB 1.580 20 residues pruned to eliminate duplicates Z: 17 20.971 2.129 0.485 0.781 0.938 0.750 CB 1.381 17 residues pruned to eliminate duplicates Z: 22 35.679 2.208 0.622 0.813 1.000 0.667 CB 1.656 22 residues pruned to eliminate duplicates Z: 21 27.919 2.196 0.228 0.843 1.000 0.900 CB 1.723 21 residues pruned to eliminate duplicates Z: 13 17.717 2.099 0.483 0.807 0.917 0.833 CB 1.371 13 residues pruned to eliminate duplicates Z: 19 30.987 2.042 0.765 0.847 0.944 0.778 CA 1.593 19 residues pruned to eliminate duplicates Z: 9 20.428 1.961 0.896 0.790 1.000 0.625 CB 1.506 9 residues pruned to eliminate duplicates Z: 18 11.395 2.005 0.653 0.277 0.824 0.294 CB 1.303 18 residues pruned to eliminate duplicates Z: 20 40.890 2.354 0.675 0.826 1.000 0.632 CB 1.795 20 residues pruned to eliminate duplicates Z: 11 12.896 1.974 0.627 0.751 0.900 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 48 41.216 2.200 0.665 0.558 0.915 0.660 CA 1.696 44 residues pruned to eliminate duplicates Z: 46 34.993 2.190 0.637 0.501 0.889 0.600 CB 1.636 46 residues pruned to eliminate duplicates Z: 22 29.722 2.167 0.469 0.815 0.952 0.714 CB 1.626 22 residues pruned to eliminate duplicates Z: 22 36.504 2.169 0.757 0.805 1.000 0.571 CB 1.601 22 residues pruned to eliminate duplicates Z: 15 30.022 2.251 0.808 0.819 1.000 0.571 CB 1.495 15 residues pruned to eliminate duplicates Z: 41 31.657 2.126 0.583 0.579 0.950 0.475 CB 1.451 41 residues pruned to eliminate duplicates Z: 22 29.738 2.109 0.589 0.776 0.952 0.524 CB 1.593 22 residues pruned to eliminate duplicates Z: 7 6.754 1.755 0.647 0.332 0.833 0.500 C 1.375 Z: 22 34.090 2.189 0.579 0.801 1.000 0.571 CB 1.654 22 residues pruned to eliminate duplicates Z: 47 37.769 2.162 0.583 0.611 0.957 0.543 CB 1.531 47 residues pruned to eliminate duplicates Z: 20 21.508 2.105 0.666 0.565 0.947 0.526 CB 1.395 19 residues pruned to eliminate duplicates Z: 32 25.368 2.102 0.607 0.644 0.935 0.677 CB 1.261 32 residues pruned to eliminate duplicates Z: 16 25.453 2.227 0.638 0.791 0.933 0.800 CB 1.495 16 residues pruned to eliminate duplicates Z: 32 40.199 2.256 0.737 0.688 0.968 0.613 CB 1.602 32 residues pruned to eliminate duplicates Z: 13 13.896 2.181 0.227 0.792 0.833 0.417 CB 1.392 13 residues pruned to eliminate duplicates Z: 14 22.828 2.193 0.774 0.746 0.923 0.846 CB 1.415 14 residues pruned to eliminate duplicates Z: 22 26.931 2.078 0.414 0.855 0.952 0.810 CB 1.549 22 residues pruned to eliminate duplicates Z: 38 42.724 2.091 0.845 0.674 0.946 0.676 CB 1.639 40 residues pruned to eliminate duplicates Z: 48 43.014 2.155 0.628 0.618 1.000 0.702 CB 1.600 48 residues pruned to eliminate duplicates Z: 22 36.164 2.175 0.758 0.815 1.000 0.571 CB 1.569 22 residues pruned to eliminate duplicates Z: 8 23.659 2.040 1.164 0.874 1.000 0.571 CA 1.474 8 residues pruned to eliminate duplicates Z: 32 38.701 2.256 0.761 0.594 0.935 0.677 CB 1.709 32 residues pruned to eliminate duplicates Z: 18 18.340 2.050 0.540 0.784 0.882 0.647 CB 1.244 18 residues pruned to eliminate duplicates Z: 69 44.289 2.131 0.667 0.615 0.897 0.544 CB 1.511 90 residues pruned to eliminate duplicates Z: 16 17.584 2.064 0.354 0.775 0.933 0.733 CB 1.366 16 residues pruned to eliminate duplicates Z: 17 24.285 2.177 0.594 0.744 0.938 0.438 CB 1.500 17 residues pruned to eliminate duplicates Z: 34 35.260 2.277 0.683 0.557 0.909 0.515 CB 1.668 34 residues pruned to eliminate duplicates Z: 21 30.548 2.184 0.609 0.794 0.950 0.500 CB 1.582 21 residues pruned to eliminate duplicates Z: 36 38.653 2.097 0.737 0.680 0.914 0.600 CB 1.663 36 residues pruned to eliminate duplicates Z: 14 24.156 2.051 0.599 0.821 1.000 0.769 CA 1.547 14 residues pruned to eliminate duplicates Z: 20 41.797 2.109 0.941 0.861 1.000 0.684 CA 1.721 20 residues pruned to eliminate duplicates Z: 11 9.549 1.582 0.776 0.536 0.900 0.700 CA 1.153 Z: 30 33.759 2.053 0.723 0.607 0.966 0.621 CB 1.658 30 residues pruned to eliminate duplicates Z: 13 16.443 2.086 0.333 0.779 0.917 0.500 CB 1.456 13 residues pruned to eliminate duplicates Z: 43 41.968 2.090 0.759 0.659 0.976 0.595 CB 1.557 40 residues pruned to eliminate duplicates Z: 44 25.618 2.120 0.571 0.531 0.884 0.581 CB 1.288 44 residues pruned to eliminate duplicates Z: 12 14.358 1.810 0.563 0.607 0.909 0.727 CA 1.521 12 residues pruned to eliminate duplicates Z: 29 37.548 2.068 0.805 0.635 1.000 0.643 CA 1.676 29 residues pruned to eliminate duplicates Z: 9 10.280 2.154 0.432 0.437 0.750 0.250 CB 1.677 9 residues pruned to eliminate duplicates Z: 17 27.648 2.164 0.344 0.875 1.000 0.875 CB 1.727 17 residues pruned to eliminate duplicates Z: 20 39.395 2.104 0.853 0.880 1.000 0.632 CA 1.680 20 residues pruned to eliminate duplicates Z: 10 5.236 1.528 0.372 0.478 0.889 0.556 CB 0.958 10 residues pruned to eliminate duplicates Z: 15 23.416 2.227 0.621 0.810 0.857 0.786 CB 1.544 15 residues pruned to eliminate duplicates Z: 56 34.804 2.119 0.534 0.548 0.909 0.545 CB 1.515 56 residues pruned to eliminate duplicates Z: 21 31.276 2.272 0.561 0.814 0.950 0.700 CB 1.580 21 residues pruned to eliminate duplicates Z: 54 39.218 2.025 0.765 0.577 0.943 0.585 CB 1.484 54 residues pruned to eliminate duplicates Z: 45 40.433 2.047 0.807 0.632 0.955 0.636 CB 1.524 45 residues pruned to eliminate duplicates Z: 13 15.100 1.966 0.606 0.608 0.917 0.333 CB 1.359 10 residues pruned to eliminate duplicates Z: 18 24.726 2.090 0.697 0.730 0.941 0.647 CB 1.461 18 residues pruned to eliminate duplicates Z: 10 15.536 1.935 0.606 0.769 1.000 0.778 CA 1.313 10 residues pruned to eliminate duplicates Z: 29 26.988 2.043 0.679 0.592 0.857 0.714 CB 1.589 29 residues pruned to eliminate duplicates Z: 53 41.894 2.093 0.732 0.579 0.942 0.615 CB 1.577 53 residues pruned to eliminate duplicates Z: 21 31.025 2.212 0.458 0.805 1.000 0.750 CB 1.648 21 residues pruned to eliminate duplicates 7 1.802 1.651 0.115 0.351 0.667 0.333 CB 0.704 ? Z: 9 19.308 1.967 0.836 0.901 0.875 0.625 CB 1.542 9 residues pruned to eliminate duplicates Z: 21 34.386 2.285 0.583 0.812 1.000 0.500 CB 1.621 21 residues pruned to eliminate duplicates Z: 49 34.425 2.084 0.518 0.604 0.938 0.604 CB 1.518 49 residues pruned to eliminate duplicates Z: 16 21.813 2.149 0.675 0.785 0.867 0.667 CB 1.406 16 residues pruned to eliminate duplicates Z: 22 32.513 2.177 0.800 0.589 1.000 0.619 CA 1.663 22 residues pruned to eliminate duplicates Z: 22 18.902 1.791 0.816 0.586 0.952 0.619 CB 1.226 22 residues pruned to eliminate duplicates Z: 13 12.416 1.940 0.317 0.667 0.917 0.583 CB 1.311 13 residues pruned to eliminate duplicates Z: 43 44.206 2.098 0.852 0.679 0.976 0.714 CB 1.525 43 residues pruned to eliminate duplicates Z: 14 17.766 2.160 0.708 0.763 0.769 0.538 CB 1.375 14 residues pruned to eliminate duplicates Z: 48 40.717 2.135 0.642 0.602 0.957 0.638 CB 1.606 48 residues pruned to eliminate duplicates Z: 17 24.119 2.049 0.682 0.774 1.000 0.500 CB 1.373 17 residues pruned to eliminate duplicates Z: 38 31.497 2.029 0.502 0.680 0.919 0.676 CB 1.567 38 residues pruned to eliminate duplicates Z: 6 10.287 2.088 0.307 0.835 1.000 1.000 CB 1.263 6 residues pruned to eliminate duplicates Z: 16 15.553 1.999 0.373 0.747 0.867 0.533 CB 1.354 16 residues pruned to eliminate duplicates Z: 15 26.377 2.184 0.791 0.776 0.929 0.714 CB 1.521 15 residues pruned to eliminate duplicates Z: 20 34.540 2.337 0.556 0.869 0.947 0.737 CB 1.680 20 residues pruned to eliminate duplicates Z: 17 43.465 2.267 0.928 0.866 1.000 0.625 CB 1.820 17 residues pruned to eliminate duplicates Z: 22 13.145 1.616 0.487 0.518 0.905 0.619 CB 1.297 22 residues pruned to eliminate duplicates Z: 10 4.860 1.635 0.129 0.465 0.778 0.444 CB 1.169 Z: 7 12.932 1.665 0.868 0.813 1.000 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 8 8.324 1.832 0.382 0.572 1.000 0.571 CA 1.159 8 residues pruned to eliminate duplicates Z: 55 35.460 2.044 0.620 0.542 0.926 0.648 CB 1.510 55 residues pruned to eliminate duplicates Z: 56 37.769 2.090 0.727 0.548 0.945 0.527 CB 1.424 56 residues pruned to eliminate duplicates Z: 18 17.571 2.040 0.139 0.694 0.882 0.765 CB 1.740 25 residues pruned to eliminate duplicates Z: 6 3.163 1.666 0.017 0.337 1.000 1.000 CB 0.998 Z: 23 30.076 2.129 0.740 0.694 1.000 0.591 CB 1.450 23 residues pruned to eliminate duplicates Z: 23 15.051 2.052 0.365 0.428 0.864 0.636 CB 1.429 29 residues pruned to eliminate duplicates Z: 18 44.152 2.196 0.983 0.865 1.000 0.647 CA 1.802 18 residues pruned to eliminate duplicates Z: 22 35.968 2.264 0.687 0.706 0.952 0.667 CA 1.789 22 residues pruned to eliminate duplicates Z: 48 36.934 2.104 0.493 0.600 0.979 0.574 CB 1.592 48 residues pruned to eliminate duplicates Z: 25 30.412 2.168 0.676 0.659 0.958 0.792 CB 1.539 25 residues pruned to eliminate duplicates Z: 18 25.107 1.900 0.656 0.905 1.000 1.000 CA 1.377 18 residues pruned to eliminate duplicates Z: 8 3.871 1.426 0.347 0.569 0.857 0.857 CA 0.832 8 residues pruned to eliminate duplicates Z: 9 3.232 1.651 0.328 0.208 0.875 0.375 C 0.841 Z: 32 40.974 2.309 0.734 0.678 0.903 0.645 CB 1.728 32 residues pruned to eliminate duplicates Z: 11 6.634 1.936 0.379 0.222 0.800 0.400 CB 1.360 11 residues pruned to eliminate duplicates Z: 13 13.346 1.997 0.910 0.536 0.833 0.750 CB 1.169 13 residues pruned to eliminate duplicates Z: 16 26.132 2.169 0.628 0.843 1.000 0.467 CB 1.423 16 residues pruned to eliminate duplicates Z: 31 40.790 2.338 0.715 0.647 0.933 0.700 CB 1.735 31 residues pruned to eliminate duplicates Z: 16 12.276 1.774 0.619 0.568 0.800 0.733 CB 1.291 16 residues pruned to eliminate duplicates Z: 41 45.574 2.101 0.886 0.671 0.975 0.575 CB 1.592 41 residues pruned to eliminate duplicates Z: 18 17.255 1.922 0.539 0.509 0.941 0.647 CB 1.490 18 residues pruned to eliminate duplicates Z: 7 11.447 1.874 0.414 0.716 1.000 1.000 CB 1.451 7 residues pruned to eliminate duplicates Z: 24 38.824 2.206 0.949 0.584 1.000 0.696 CA 1.738 24 residues pruned to eliminate duplicates Z: 9 4.888 1.486 0.277 0.513 1.000 0.625 CB 0.899 Z: 39 44.689 2.217 0.773 0.664 0.974 0.579 CB 1.627 39 residues pruned to eliminate duplicates Z: 10 8.925 1.922 0.562 0.350 0.889 0.556 CB 1.312 10 residues pruned to eliminate duplicates Z: 49 35.368 2.093 0.658 0.551 0.896 0.688 CB 1.562 49 residues pruned to eliminate duplicates Z: 16 8.021 1.652 0.393 0.434 0.933 0.733 CB 1.032 8 residues pruned to eliminate duplicates Z: 35 27.380 2.115 0.730 0.494 0.794 0.471 CB 1.625 35 residues pruned to eliminate duplicates Z: 43 39.789 2.200 0.634 0.598 0.929 0.548 CB 1.676 49 residues pruned to eliminate duplicates Z: 31 37.325 2.127 0.624 0.693 0.967 0.667 CB 1.710 31 residues pruned to eliminate duplicates Z: 16 26.267 2.139 0.738 0.812 0.933 0.733 CB 1.490 16 residues pruned to eliminate duplicates Z: 6 3.475 1.496 0.331 0.492 0.800 0.400 CB 0.983 Z: 55 33.372 2.098 0.543 0.566 0.907 0.593 CB 1.451 64 residues pruned to eliminate duplicates Z: 8 10.829 1.816 0.683 0.567 0.857 0.714 C 1.465 Z: 37 32.828 2.211 0.600 0.526 0.917 0.639 CB 1.645 37 residues pruned to eliminate duplicates Z: 34 47.580 2.132 0.892 0.731 1.000 0.606 CB 1.668 34 residues pruned to eliminate duplicates Z: 50 25.166 2.011 0.589 0.454 0.939 0.571 CB 1.255 50 residues pruned to eliminate duplicates Z: 15 23.174 1.986 0.571 0.796 1.000 0.929 CA 1.531 15 residues pruned to eliminate duplicates Z: 33 45.256 2.318 0.853 0.623 0.969 0.750 CB 1.712 33 residues pruned to eliminate duplicates Z: 27 31.802 2.180 0.817 0.647 0.923 0.731 CB 1.488 27 residues pruned to eliminate duplicates Z: 40 44.143 2.175 0.686 0.651 1.000 0.667 CB 1.674 40 residues pruned to eliminate duplicates Z: 16 22.319 2.096 0.708 0.799 0.933 0.667 CB 1.328 16 residues pruned to eliminate duplicates Z: 7 2.811 1.291 0.582 0.245 0.833 0.667 N 0.905 Z: 7 13.558 2.276 0.601 0.811 0.667 0.167 CB 1.738 7 residues pruned to eliminate duplicates Z: 21 21.923 1.903 0.692 0.550 1.000 0.500 CB 1.450 21 residues pruned to eliminate duplicates Z: 6 6.239 1.645 0.608 0.407 1.000 0.800 CB 1.163 6 residues pruned to eliminate duplicates Z: 8 2.687 1.585 0.003 0.488 1.000 0.857 CB 0.646 8 residues pruned to eliminate duplicates Z: 9 16.476 2.089 0.588 0.770 1.000 0.875 CA 1.383 8 residues pruned to eliminate duplicates 7 1.899 1.361 0.370 0.250 0.667 0.500 CB 0.832 ? Z: 6 6.677 1.523 0.710 0.606 1.000 1.000 CA 1.037 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 19.519 2.149 0.413 0.896 1.000 0.750 CB 1.629 9 residues pruned to eliminate duplicates Z: 9 18.613 2.105 0.420 0.901 1.000 0.750 CB 1.571 9 residues pruned to eliminate duplicates Z: 9 14.610 2.137 0.291 0.648 1.000 0.500 CA 1.631 9 residues pruned to eliminate duplicates Z: 10 12.510 2.011 0.265 0.617 1.000 0.444 CB 1.467 10 residues pruned to eliminate duplicates Z: 9 13.989 2.140 0.319 0.626 1.000 0.500 CA 1.556 9 residues pruned to eliminate duplicates Z: 10 17.081 2.059 0.448 0.726 1.000 0.667 CB 1.558 10 residues pruned to eliminate duplicates Z: 23 16.527 2.011 0.616 0.492 0.864 0.545 CB 1.266 10 residues pruned to eliminate duplicates Z: 6 5.739 1.799 0.660 0.463 1.000 1.000 CA 0.893 7 residues pruned to eliminate duplicates Z: 6 3.852 1.488 0.545 0.371 1.000 0.800 CB 0.860 6 residues pruned to eliminate duplicates Z: 88 47.458 2.083 0.719 0.579 0.920 0.632 CB 1.433 88 residues pruned to eliminate duplicates Z: 29 33.676 2.118 0.732 0.626 0.893 0.643 CB 1.726 29 residues pruned to eliminate duplicates Z: 32 28.279 1.984 0.612 0.605 0.903 0.581 CB 1.591 32 residues pruned to eliminate duplicates Z: 29 37.508 2.176 0.820 0.687 0.929 0.786 CB 1.624 29 residues pruned to eliminate duplicates Z: 27 34.397 2.133 0.816 0.586 0.923 0.500 CA 1.738 27 residues pruned to eliminate duplicates Z: 54 35.759 2.049 0.714 0.534 0.906 0.660 CB 1.494 54 residues pruned to eliminate duplicates Z: 38 29.968 1.930 0.671 0.590 0.946 0.676 CB 1.482 38 residues pruned to eliminate duplicates Z: 28 34.211 2.110 0.651 0.618 1.000 0.593 CA 1.690 28 residues pruned to eliminate duplicates Z: 27 38.227 2.124 0.931 0.629 0.962 0.654 CB 1.684 27 residues pruned to eliminate duplicates Z: 28 42.558 2.118 0.960 0.659 1.000 0.630 CB 1.701 28 residues pruned to eliminate duplicates Z: 25 38.625 2.177 0.933 0.661 0.917 0.625 CB 1.761 25 residues pruned to eliminate duplicates Z: 28 38.327 2.097 0.798 0.663 1.000 0.556 CB 1.682 28 residues pruned to eliminate duplicates Z: 32 30.818 2.130 0.602 0.671 0.968 0.774 CB 1.432 66 residues pruned to eliminate duplicates Z: 31 35.652 2.141 0.872 0.663 0.967 0.633 CB 1.444 31 residues pruned to eliminate duplicates Z: 32 30.611 2.121 0.648 0.612 0.968 0.742 CB 1.462 32 residues pruned to eliminate duplicates Z: 32 32.621 2.103 0.721 0.644 0.968 0.710 CB 1.462 32 residues pruned to eliminate duplicates Z: 43 39.175 2.150 0.797 0.627 0.929 0.786 CB 1.496 20 residues pruned to eliminate duplicates Z: 12 26.441 2.286 0.556 0.783 1.000 0.818 CB 1.746 12 residues pruned to eliminate duplicates Z: 23 28.697 2.144 0.653 0.694 1.000 0.636 CB 1.445 24 residues pruned to eliminate duplicates Z: 17 23.755 2.143 0.679 0.759 0.875 0.688 CB 1.498 17 residues pruned to eliminate duplicates Z: 23 30.054 2.166 0.605 0.723 1.000 0.409 CB 1.507 23 residues pruned to eliminate duplicates Z: 22 29.919 2.217 0.685 0.700 0.952 0.714 CB 1.528 21 residues pruned to eliminate duplicates Z: 19 25.908 2.051 0.736 0.735 1.000 0.722 CB 1.388 19 residues pruned to eliminate duplicates Z: 55 39.573 2.100 0.650 0.544 0.963 0.611 CB 1.547 55 residues pruned to eliminate duplicates Z: 26 38.089 2.172 0.805 0.679 0.920 0.680 CB 1.792 26 residues pruned to eliminate duplicates Z: 15 13.049 1.837 0.533 0.479 0.929 0.643 CB 1.362 15 residues pruned to eliminate duplicates Z: 16 14.367 1.683 0.591 0.576 0.933 0.600 CB 1.380 16 residues pruned to eliminate duplicates Z: 32 38.693 2.329 0.505 0.668 0.935 0.581 CB 1.814 13 residues pruned to eliminate duplicates Z: 21 34.834 2.314 0.478 0.786 1.000 0.750 CB 1.771 21 residues pruned to eliminate duplicates Z: 48 42.219 2.148 0.674 0.602 0.957 0.596 CB 1.622 48 residues pruned to eliminate duplicates Z: 33 33.798 2.280 0.490 0.588 0.938 0.562 CB 1.725 33 residues pruned to eliminate duplicates Z: 40 40.633 2.218 0.574 0.647 0.974 0.590 CB 1.668 40 residues pruned to eliminate duplicates Z: 34 35.450 2.269 0.473 0.632 0.970 0.485 CB 1.683 34 residues pruned to eliminate duplicates Z: 48 36.040 2.149 0.483 0.597 0.936 0.596 CB 1.606 48 residues pruned to eliminate duplicates Z: 22 32.554 2.188 0.633 0.766 1.000 0.619 CB 1.571 22 residues pruned to eliminate duplicates Z: 29 36.860 2.152 0.510 0.732 0.964 0.679 CB 1.805 29 residues pruned to eliminate duplicates Z: 31 36.285 2.124 0.643 0.671 0.967 0.567 CB 1.677 31 residues pruned to eliminate duplicates Z: 48 45.501 2.136 0.763 0.604 0.936 0.511 CB 1.704 48 residues pruned to eliminate duplicates Z: 36 35.361 2.060 0.700 0.656 0.886 0.486 CB 1.667 36 residues pruned to eliminate duplicates Z: 36 36.288 2.079 0.649 0.650 0.943 0.543 CB 1.649 36 residues pruned to eliminate duplicates Z: 26 30.347 2.151 0.619 0.676 0.880 0.560 CB 1.685 26 residues pruned to eliminate duplicates Z: 29 34.025 2.164 0.578 0.702 0.893 0.536 CB 1.755 29 residues pruned to eliminate duplicates Z: 36 38.470 2.122 0.739 0.655 0.971 0.543 CB 1.570 36 residues pruned to eliminate duplicates Z: 48 39.154 2.150 0.704 0.590 0.872 0.553 CB 1.638 48 residues pruned to eliminate duplicates Z: 81 51.096 2.153 0.707 0.584 0.975 0.625 CB 1.471 81 residues pruned to eliminate duplicates Z: 22 11.581 2.153 0.415 0.292 0.810 0.476 CB 1.294 22 residues pruned to eliminate duplicates Z: 83 49.719 2.142 0.689 0.568 0.963 0.610 CB 1.475 83 residues pruned to eliminate duplicates Z: 13 4.939 2.000 0.507 0.106 0.833 0.500 CB 0.937 13 residues pruned to eliminate duplicates Z: 28 13.142 1.900 0.459 0.377 0.889 0.556 CB 1.170 28 residues pruned to eliminate duplicates Z: 20 10.067 1.921 0.521 0.316 0.842 0.579 CB 1.150 20 residues pruned to eliminate duplicates Z: 24 15.665 1.996 0.535 0.400 0.870 0.565 CB 1.361 24 residues pruned to eliminate duplicates Z: 13 4.601 2.016 0.106 0.279 0.667 0.417 CB 1.147 13 residues pruned to eliminate duplicates Z: 58 35.415 2.053 0.657 0.527 0.930 0.474 CB 1.445 58 residues pruned to eliminate duplicates Z: 52 38.087 2.041 0.760 0.596 0.922 0.510 CB 1.470 52 residues pruned to eliminate duplicates Z: 6 4.463 1.675 0.544 0.503 1.000 0.600 N 0.769 6 residues pruned to eliminate duplicates Z: 40 34.717 2.142 0.574 0.623 0.897 0.513 CB 1.635 40 residues pruned to eliminate duplicates Z: 48 39.475 2.125 0.673 0.595 0.915 0.511 CB 1.617 48 residues pruned to eliminate duplicates Z: 48 37.554 2.127 0.588 0.574 0.936 0.511 CB 1.613 48 residues pruned to eliminate duplicates Z: 35 39.509 2.277 0.633 0.621 0.971 0.618 CB 1.674 35 residues pruned to eliminate duplicates Z: 50 32.866 2.082 0.554 0.541 0.918 0.510 CB 1.518 50 residues pruned to eliminate duplicates Z: 48 36.929 2.148 0.586 0.581 0.915 0.596 CB 1.599 48 residues pruned to eliminate duplicates Z: 12 12.889 2.291 0.569 0.340 0.909 0.455 CB 1.414 12 residues pruned to eliminate duplicates Z: 19 9.358 2.071 0.502 0.233 0.722 0.389 CB 1.339 19 residues pruned to eliminate duplicates Z: 7 10.119 1.778 0.765 0.590 1.000 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 10 7.198 1.686 0.403 0.375 1.000 0.222 CB 1.159 10 residues pruned to eliminate duplicates Z: 22 10.993 2.007 0.283 0.338 0.857 0.381 CB 1.297 22 residues pruned to eliminate duplicates Z: 41 39.605 2.099 0.827 0.630 0.925 0.675 CB 1.563 41 residues pruned to eliminate duplicates Z: 48 43.564 2.185 0.860 0.578 0.915 0.638 CB 1.586 48 residues pruned to eliminate duplicates Z: 55 39.147 2.096 0.770 0.544 0.926 0.519 CB 1.486 55 residues pruned to eliminate duplicates Z: 33 37.806 2.288 0.786 0.584 0.875 0.719 CA 1.725 33 residues pruned to eliminate duplicates Z: 22 29.368 2.191 0.718 0.695 0.905 0.476 CA 1.574 22 residues pruned to eliminate duplicates Z: 43 32.834 2.202 0.671 0.469 0.881 0.524 CB 1.613 43 residues pruned to eliminate duplicates Z: 43 42.303 2.231 0.653 0.611 0.952 0.667 CB 1.673 52 residues pruned to eliminate duplicates Z: 49 33.629 2.193 0.538 0.476 0.896 0.542 CB 1.646 49 residues pruned to eliminate duplicates Z: 34 37.689 2.309 0.643 0.556 0.909 0.606 CB 1.802 34 residues pruned to eliminate duplicates Z: 43 30.262 2.133 0.572 0.508 0.881 0.571 CB 1.568 43 residues pruned to eliminate duplicates Z: 35 35.024 2.290 0.656 0.534 0.853 0.647 CB 1.796 35 residues pruned to eliminate duplicates Z: 33 37.886 2.274 0.723 0.634 0.906 0.562 CB 1.663 33 residues pruned to eliminate duplicates Z: 32 39.935 2.272 0.679 0.643 0.935 0.613 CB 1.759 32 residues pruned to eliminate duplicates Z: 34 32.110 2.241 0.671 0.553 0.879 0.576 CB 1.614 34 residues pruned to eliminate duplicates Z: 38 35.182 2.204 0.699 0.512 0.919 0.568 CB 1.661 38 residues pruned to eliminate duplicates Z: 47 34.875 2.198 0.665 0.502 0.848 0.543 CB 1.654 47 residues pruned to eliminate duplicates Z: 34 39.258 2.226 0.716 0.612 0.939 0.667 CA 1.712 34 residues pruned to eliminate duplicates Z: 36 37.720 2.255 0.699 0.541 0.914 0.657 CB 1.748 36 residues pruned to eliminate duplicates Z: 33 34.790 2.231 0.669 0.585 0.906 0.562 CB 1.679 33 residues pruned to eliminate duplicates Z: 22 23.354 2.159 0.549 0.656 0.857 0.381 CA 1.538 22 residues pruned to eliminate duplicates Z: 85 53.143 2.127 0.744 0.569 0.905 0.560 CB 1.617 85 residues pruned to eliminate duplicates Z: 33 40.486 2.331 0.824 0.545 0.906 0.656 CB 1.778 33 residues pruned to eliminate duplicates Z: 33 34.259 2.267 0.654 0.578 0.875 0.625 CB 1.712 33 residues pruned to eliminate duplicates Z: 36 37.476 2.228 0.685 0.533 0.914 0.457 CB 1.786 36 residues pruned to eliminate duplicates Z: 37 32.312 2.202 0.570 0.541 0.889 0.556 CA 1.684 37 residues pruned to eliminate duplicates Z: 23 28.069 2.265 0.683 0.521 0.909 0.682 CB 1.692 23 residues pruned to eliminate duplicates Z: 35 38.254 2.273 0.690 0.547 0.912 0.529 CB 1.788 35 residues pruned to eliminate duplicates Z: 36 31.960 2.222 0.440 0.556 0.914 0.600 CB 1.749 36 residues pruned to eliminate duplicates Z: 34 28.099 2.198 0.384 0.604 0.909 0.424 CB 1.603 34 residues pruned to eliminate duplicates Z: 36 35.462 2.258 0.647 0.534 0.914 0.514 CB 1.705 36 residues pruned to eliminate duplicates Z: 32 37.853 2.309 0.647 0.598 0.968 0.645 CB 1.682 32 residues pruned to eliminate duplicates Z: 40 29.905 2.141 0.616 0.480 0.846 0.564 CB 1.669 40 residues pruned to eliminate duplicates Z: 36 33.781 2.235 0.574 0.574 0.886 0.629 CB 1.707 36 residues pruned to eliminate duplicates Z: 33 40.137 2.338 0.695 0.578 0.938 0.688 CB 1.772 33 residues pruned to eliminate duplicates Z: 36 39.310 2.264 0.822 0.527 0.914 0.629 CB 1.716 36 residues pruned to eliminate duplicates Z: 37 37.252 2.254 0.678 0.553 0.889 0.639 CB 1.753 37 residues pruned to eliminate duplicates Z: 35 36.766 2.250 0.770 0.558 0.882 0.676 CB 1.696 35 residues pruned to eliminate duplicates Z: 36 38.950 2.258 0.795 0.556 0.886 0.686 CB 1.737 36 residues pruned to eliminate duplicates Z: 44 35.475 2.179 0.649 0.499 0.884 0.651 CB 1.705 44 residues pruned to eliminate duplicates Z: 9 8.977 1.888 0.555 0.644 0.875 0.500 CA 1.080 Z: 7 10.835 2.115 0.325 0.747 1.000 0.667 CA 1.265 7 residues pruned to eliminate duplicates Z: 7 16.018 2.255 0.427 0.806 1.000 0.500 CB 1.556 7 residues pruned to eliminate duplicates Z: 11 16.180 1.894 0.588 0.776 1.000 0.500 CA 1.334 9 residues pruned to eliminate duplicates Z: 9 16.159 2.029 0.500 0.808 1.000 0.875 CA 1.434 9 residues pruned to eliminate duplicates 159 residues left after pruning, divided into chains as follows: A: 148 B: 11 CC for partial structure against native data = 27.70 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.475, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.635, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.633, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.637, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.636, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1902 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 32.936 2.226 0.498 0.885 0.950 0.850 CB 1.678 B: 20 33.770 2.333 0.513 0.823 0.947 0.842 CA 1.750 C: 21 36.586 2.289 0.578 0.834 1.000 0.850 CA 1.697 21 residues pruned to eliminate duplicates D: 9 19.238 2.145 0.531 0.832 1.000 0.875 CA 1.554 E: 20 34.828 2.282 0.429 0.864 1.000 0.895 CB 1.796 20 residues pruned to eliminate duplicates F: 19 41.706 2.417 0.554 0.880 1.000 0.722 CB 1.897 20 residues pruned to eliminate duplicates G: 21 35.673 2.283 0.506 0.878 1.000 0.800 CB 1.683 21 residues pruned to eliminate duplicates H: 17 30.428 2.296 0.733 0.821 1.000 0.688 CB 1.447 I: 9 15.811 2.229 0.265 0.880 1.000 0.750 CA 1.436 9 residues pruned to eliminate duplicates J: 22 32.475 2.207 0.426 0.849 1.000 0.857 CB 1.669 22 residues pruned to eliminate duplicates K: 21 31.053 2.235 0.412 0.847 1.000 0.700 CA 1.634 21 residues pruned to eliminate duplicates L: 17 25.891 2.280 0.522 0.765 1.000 0.750 CB 1.475 17 residues pruned to eliminate duplicates M: 22 35.837 2.205 0.504 0.867 1.000 0.952 CB 1.725 21 residues pruned to eliminate duplicates N: 10 25.241 2.320 0.469 0.866 1.000 0.667 CA 1.807 9 residues pruned to eliminate duplicates O: 21 31.902 2.184 0.386 0.873 1.000 0.750 CB 1.716 21 residues pruned to eliminate duplicates P: 20 37.860 2.366 0.525 0.820 1.000 0.842 CA 1.824 20 residues pruned to eliminate duplicates Q: 9 24.517 2.238 0.673 0.890 1.000 0.750 CA 1.666 9 residues pruned to eliminate duplicates R: 17 26.912 2.292 0.675 0.824 0.938 0.688 CB 1.411 17 residues pruned to eliminate duplicates S: 36 41.741 2.222 0.946 0.611 0.857 0.657 CB 1.713 T: 21 44.447 2.287 0.883 0.861 1.000 0.900 CB 1.696 21 residues pruned to eliminate duplicates U: 20 39.507 2.314 0.668 0.824 1.000 0.842 CA 1.773 20 residues pruned to eliminate duplicates V: 8 17.955 2.144 0.629 0.668 1.000 0.571 CB 1.664 8 residues pruned to eliminate duplicates W: 13 24.320 2.270 0.405 0.791 1.000 0.833 CB 1.704 13 residues pruned to eliminate duplicates X: 35 36.594 2.191 0.712 0.621 0.882 0.529 CA 1.692 34 residues pruned to eliminate duplicates Y: 48 42.246 2.237 0.712 0.576 0.957 0.532 CB 1.562 32 residues pruned to eliminate duplicates Z: 68 48.264 2.251 0.667 0.589 0.910 0.582 CB 1.584 55 residues pruned to eliminate duplicates Z: 9 18.153 2.233 0.513 0.852 1.000 0.750 CA 1.406 9 residues pruned to eliminate duplicates Z: 8 20.619 2.423 0.346 0.895 1.000 1.000 CB 1.713 8 residues pruned to eliminate duplicates Z: 20 43.497 2.347 0.761 0.826 1.000 0.684 CA 1.821 19 residues pruned to eliminate duplicates Z: 21 43.362 2.298 0.745 0.853 1.000 0.800 CB 1.786 21 residues pruned to eliminate duplicates Z: 19 28.650 2.119 0.892 0.744 0.944 0.722 CB 1.434 19 residues pruned to eliminate duplicates Z: 21 33.772 2.290 0.450 0.846 1.000 0.900 CB 1.690 21 residues pruned to eliminate duplicates Z: 35 41.286 2.234 0.641 0.677 0.941 0.794 CA 1.743 20 residues pruned to eliminate duplicates Z: 18 30.793 2.226 0.820 0.707 0.941 0.647 CB 1.624 18 residues pruned to eliminate duplicates Z: 23 38.385 2.130 0.705 0.833 1.000 0.773 CB 1.691 23 residues pruned to eliminate duplicates Z: 16 29.662 2.293 0.851 0.795 0.933 0.800 CB 1.492 16 residues pruned to eliminate duplicates Z: 36 34.777 2.346 0.642 0.510 0.886 0.543 CB 1.706 16 residues pruned to eliminate duplicates Z: 37 45.838 2.251 0.713 0.654 0.972 0.611 CB 1.765 37 residues pruned to eliminate duplicates Z: 16 27.486 2.265 0.651 0.811 0.933 0.733 CB 1.552 16 residues pruned to eliminate duplicates Z: 34 40.130 2.270 0.765 0.603 0.909 0.606 CA 1.739 34 residues pruned to eliminate duplicates Z: 20 41.806 2.285 0.832 0.833 1.000 0.632 CB 1.719 20 residues pruned to eliminate duplicates Z: 56 38.605 2.234 0.541 0.517 0.945 0.600 CB 1.573 56 residues pruned to eliminate duplicates Z: 34 42.477 2.277 0.872 0.613 0.909 0.697 CA 1.713 36 residues pruned to eliminate duplicates Z: 18 30.602 2.185 0.904 0.780 0.941 0.706 CB 1.481 18 residues pruned to eliminate duplicates Z: 21 47.980 2.311 0.911 0.860 1.000 0.750 CB 1.787 21 residues pruned to eliminate duplicates Z: 8 9.640 2.110 0.189 0.735 0.714 0.429 CB 1.646 8 residues pruned to eliminate duplicates Z: 64 36.606 2.197 0.498 0.493 0.952 0.571 CB 1.482 65 residues pruned to eliminate duplicates Z: 32 42.384 2.277 0.927 0.597 0.903 0.677 CA 1.750 32 residues pruned to eliminate duplicates Z: 70 51.446 2.321 0.587 0.572 0.942 0.551 CB 1.665 70 residues pruned to eliminate duplicates Z: 31 50.146 2.329 0.848 0.679 1.000 0.667 CB 1.804 31 residues pruned to eliminate duplicates Z: 48 41.777 2.249 0.604 0.587 0.894 0.617 CA 1.739 49 residues pruned to eliminate duplicates Z: 17 32.283 2.263 0.865 0.802 1.000 0.688 CB 1.469 17 residues pruned to eliminate duplicates Z: 18 34.902 2.371 0.522 0.808 1.000 0.941 CA 1.794 18 residues pruned to eliminate duplicates Z: 18 24.233 2.167 0.650 0.793 0.941 0.647 CB 1.351 18 residues pruned to eliminate duplicates Z: 16 24.120 2.247 0.507 0.776 0.933 0.733 CB 1.544 16 residues pruned to eliminate duplicates Z: 19 51.786 2.412 0.960 0.870 1.000 0.778 CA 1.885 19 residues pruned to eliminate duplicates Z: 20 32.770 2.340 0.411 0.794 1.000 0.684 CA 1.759 20 residues pruned to eliminate duplicates Z: 22 43.575 2.196 0.851 0.846 1.000 0.762 CB 1.738 33 residues pruned to eliminate duplicates Z: 18 26.532 2.168 0.664 0.719 0.941 0.647 CB 1.555 18 residues pruned to eliminate duplicates Z: 57 41.672 2.204 0.619 0.551 0.946 0.589 CB 1.569 54 residues pruned to eliminate duplicates Z: 16 32.006 2.378 0.789 0.792 0.933 0.667 CB 1.611 16 residues pruned to eliminate duplicates Z: 21 40.113 2.289 0.730 0.863 1.000 0.850 CB 1.661 21 residues pruned to eliminate duplicates Z: 21 32.318 2.250 0.481 0.836 0.950 0.750 CB 1.710 21 residues pruned to eliminate duplicates Z: 20 40.599 2.367 0.702 0.843 0.947 0.789 CA 1.817 20 residues pruned to eliminate duplicates Z: 21 43.340 2.296 0.761 0.867 1.000 0.750 CB 1.753 21 residues pruned to eliminate duplicates Z: 47 43.021 2.267 0.730 0.497 0.913 0.630 CA 1.777 47 residues pruned to eliminate duplicates Z: 6 8.909 2.030 0.507 0.800 0.800 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 16 36.507 2.355 0.979 0.791 0.933 0.667 CB 1.679 16 residues pruned to eliminate duplicates Z: 59 39.046 2.204 0.608 0.519 0.931 0.638 CB 1.525 42 residues pruned to eliminate duplicates Z: 33 43.227 2.286 0.876 0.638 0.875 0.594 CA 1.790 35 residues pruned to eliminate duplicates Z: 35 45.326 2.259 0.894 0.600 0.971 0.676 CA 1.702 32 residues pruned to eliminate duplicates Z: 59 43.639 2.183 0.702 0.540 0.966 0.552 CB 1.535 59 residues pruned to eliminate duplicates Z: 24 15.794 1.921 0.599 0.439 0.913 0.565 CB 1.251 Z: 22 38.676 2.289 0.827 0.737 1.000 0.714 CB 1.632 22 residues pruned to eliminate duplicates Z: 46 41.828 2.243 0.753 0.594 0.933 0.578 CB 1.553 46 residues pruned to eliminate duplicates Z: 57 39.312 2.269 0.526 0.538 0.911 0.643 CB 1.605 57 residues pruned to eliminate duplicates Z: 57 39.429 2.229 0.585 0.527 0.911 0.607 CB 1.595 57 residues pruned to eliminate duplicates Z: 48 46.019 2.337 0.517 0.624 0.979 0.617 CB 1.721 48 residues pruned to eliminate duplicates Z: 63 62.103 2.334 0.731 0.675 0.968 0.694 CB 1.717 67 residues pruned to eliminate duplicates Z: 7 4.684 2.087 0.327 0.306 0.667 0.333 CB 1.284 7 residues pruned to eliminate duplicates Z: 95 55.344 2.235 0.674 0.560 0.926 0.553 CB 1.555 95 residues pruned to eliminate duplicates Z: 18 37.504 2.412 0.527 0.826 1.000 0.588 CA 1.863 18 residues pruned to eliminate duplicates Z: 20 11.723 2.134 0.425 0.286 0.789 0.474 CB 1.426 20 residues pruned to eliminate duplicates Z: 21 40.720 2.220 0.879 0.869 0.950 0.350 CB 1.678 21 residues pruned to eliminate duplicates Z: 73 71.387 2.332 0.830 0.660 0.931 0.681 CB 1.826 73 residues pruned to eliminate duplicates Z: 16 17.754 1.987 0.449 0.610 1.000 0.667 CB 1.434 11 residues pruned to eliminate duplicates Z: 86 53.986 2.242 0.653 0.551 0.918 0.635 CB 1.638 32 residues pruned to eliminate duplicates Z: 15 23.175 2.262 0.606 0.773 0.857 0.571 CB 1.563 15 residues pruned to eliminate duplicates Z: 22 37.104 2.253 0.968 0.697 0.905 0.810 CA 1.687 22 residues pruned to eliminate duplicates Z: 8 15.813 2.319 0.240 0.851 1.000 0.857 CA 1.538 8 residues pruned to eliminate duplicates Z: 15 21.442 2.067 0.654 0.652 0.929 0.643 CA 1.567 15 residues pruned to eliminate duplicates Z: 6 7.812 1.835 0.554 0.676 0.800 0.600 CA 1.302 6 residues pruned to eliminate duplicates Z: 97 52.289 2.204 0.636 0.523 0.917 0.542 CB 1.577 97 residues pruned to eliminate duplicates Z: 17 20.813 2.183 0.274 0.837 0.938 0.688 CB 1.493 17 residues pruned to eliminate duplicates Z: 9 18.974 2.151 0.495 0.869 1.000 0.750 CA 1.523 9 residues pruned to eliminate duplicates Z: 22 36.189 2.203 0.753 0.845 0.952 0.810 CB 1.596 22 residues pruned to eliminate duplicates Z: 20 26.512 2.247 0.270 0.837 0.947 0.684 CB 1.682 20 residues pruned to eliminate duplicates Z: 22 41.695 2.203 0.863 0.871 0.952 0.810 CB 1.697 22 residues pruned to eliminate duplicates Z: 35 36.049 2.159 0.618 0.676 0.882 0.824 CB 1.705 35 residues pruned to eliminate duplicates Z: 67 43.911 2.218 0.578 0.553 0.924 0.636 CB 1.587 67 residues pruned to eliminate duplicates Z: 12 12.238 1.892 0.800 0.461 0.818 0.636 CA 1.378 12 residues pruned to eliminate duplicates Z: 37 45.493 2.304 0.793 0.668 0.917 0.639 CA 1.714 37 residues pruned to eliminate duplicates Z: 8 13.382 2.186 0.348 0.725 0.857 0.286 CB 1.635 8 residues pruned to eliminate duplicates Z: 35 49.598 2.297 1.016 0.614 0.912 0.676 CB 1.809 35 residues pruned to eliminate duplicates Z: 18 21.923 2.083 0.596 0.563 1.000 0.647 CB 1.505 18 residues pruned to eliminate duplicates Z: 18 29.147 2.161 0.815 0.748 0.941 0.647 CB 1.535 18 residues pruned to eliminate duplicates Z: 10 16.726 2.061 0.550 0.838 1.000 0.778 CA 1.304 10 residues pruned to eliminate duplicates Z: 31 43.825 2.181 0.841 0.719 0.933 0.833 CA 1.752 31 residues pruned to eliminate duplicates Z: 17 23.408 2.116 0.646 0.706 0.875 0.438 CB 1.592 17 residues pruned to eliminate duplicates Z: 16 29.975 2.166 0.846 0.750 0.933 0.600 CA 1.660 16 residues pruned to eliminate duplicates Z: 21 36.028 2.294 0.423 0.869 1.000 0.850 CB 1.802 21 residues pruned to eliminate duplicates Z: 17 32.052 2.323 0.727 0.780 0.938 0.750 CB 1.664 17 residues pruned to eliminate duplicates Z: 23 36.869 2.230 0.773 0.709 0.955 0.818 CA 1.722 23 residues pruned to eliminate duplicates Z: 7 18.694 2.006 0.951 0.881 1.000 0.667 CB 1.412 Z: 69 51.619 2.291 0.635 0.548 0.941 0.647 CB 1.695 69 residues pruned to eliminate duplicates Z: 33 43.053 2.273 0.815 0.630 0.938 0.594 CB 1.741 33 residues pruned to eliminate duplicates Z: 14 20.960 2.220 0.693 0.766 0.923 0.692 CB 1.323 14 residues pruned to eliminate duplicates Z: 14 27.109 2.319 0.561 0.793 1.000 0.769 CB 1.606 14 residues pruned to eliminate duplicates Z: 37 40.600 2.245 0.615 0.671 0.944 0.583 CA 1.687 37 residues pruned to eliminate duplicates Z: 46 49.291 2.319 0.682 0.637 0.956 0.689 CB 1.735 46 residues pruned to eliminate duplicates Z: 15 29.185 2.012 0.966 0.822 1.000 0.857 CB 1.492 15 residues pruned to eliminate duplicates Z: 9 10.199 1.701 0.431 0.776 1.000 0.500 CB 1.161 8 residues pruned to eliminate duplicates Z: 48 46.603 2.325 0.629 0.633 0.957 0.617 CB 1.655 48 residues pruned to eliminate duplicates Z: 13 8.871 2.010 0.297 0.456 0.917 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 6 6.068 1.758 0.160 0.774 0.800 0.600 CB 1.306 Z: 6 13.645 2.020 0.887 0.821 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 32 50.069 2.264 0.854 0.733 0.968 0.742 CB 1.795 32 residues pruned to eliminate duplicates Z: 21 43.401 2.281 0.828 0.866 1.000 0.800 CB 1.703 21 residues pruned to eliminate duplicates Z: 10 13.308 1.988 0.785 0.868 0.667 0.222 CB 1.370 10 residues pruned to eliminate duplicates Z: 16 30.446 2.352 0.640 0.808 1.000 0.800 CB 1.558 16 residues pruned to eliminate duplicates Z: 16 30.352 2.310 0.852 0.825 0.933 0.867 CB 1.481 16 residues pruned to eliminate duplicates Z: 73 64.943 2.324 0.732 0.642 0.917 0.611 CA 1.817 73 residues pruned to eliminate duplicates Z: 11 14.709 2.203 0.323 0.475 1.000 0.500 CB 1.636 11 residues pruned to eliminate duplicates Z: 47 28.912 2.111 0.636 0.545 0.891 0.565 CB 1.325 47 residues pruned to eliminate duplicates Z: 48 42.962 2.312 0.608 0.608 0.915 0.596 CB 1.664 48 residues pruned to eliminate duplicates Z: 34 35.116 2.179 0.646 0.628 0.939 0.727 CA 1.608 34 residues pruned to eliminate duplicates Z: 51 50.963 2.187 0.825 0.629 0.940 0.640 CB 1.701 51 residues pruned to eliminate duplicates Z: 18 23.515 2.160 0.552 0.815 1.000 0.765 CB 1.294 18 residues pruned to eliminate duplicates Z: 72 51.197 2.140 0.775 0.631 0.887 0.620 CB 1.594 72 residues pruned to eliminate duplicates Z: 32 35.960 2.291 0.702 0.631 0.968 0.742 CB 1.513 32 residues pruned to eliminate duplicates Z: 69 55.425 2.337 0.582 0.632 0.912 0.647 CB 1.761 69 residues pruned to eliminate duplicates Z: 6 18.192 2.110 0.963 0.764 1.000 0.800 CA 1.553 6 residues pruned to eliminate duplicates Z: 35 41.078 2.321 0.667 0.719 0.853 0.735 CA 1.751 35 residues pruned to eliminate duplicates Z: 18 25.589 2.226 0.745 0.744 0.941 0.706 CB 1.365 18 residues pruned to eliminate duplicates Z: 10 16.520 2.207 0.419 0.651 0.889 0.667 CB 1.718 10 residues pruned to eliminate duplicates Z: 57 41.241 2.226 0.546 0.545 0.929 0.536 CB 1.651 57 residues pruned to eliminate duplicates Z: 22 41.452 2.209 0.785 0.844 1.000 0.810 CB 1.706 22 residues pruned to eliminate duplicates Z: 20 43.738 2.356 0.745 0.867 1.000 0.842 CB 1.785 20 residues pruned to eliminate duplicates Z: 19 8.374 1.748 0.477 0.356 0.833 0.389 CB 1.072 19 residues pruned to eliminate duplicates Z: 22 42.190 2.266 0.880 0.726 1.000 0.667 CB 1.763 22 residues pruned to eliminate duplicates Z: 15 22.507 2.024 0.841 0.579 0.929 0.714 CB 1.612 15 residues pruned to eliminate duplicates Z: 7 7.399 1.713 0.622 0.465 1.000 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 5.681 1.343 0.662 0.852 1.000 1.000 CB 0.842 Z: 8 12.540 1.735 0.811 0.743 0.857 0.286 CB 1.416 8 residues pruned to eliminate duplicates Z: 16 19.374 2.028 0.730 0.501 0.867 0.600 CA 1.643 16 residues pruned to eliminate duplicates Z: 48 50.000 2.335 0.751 0.556 0.957 0.574 CB 1.765 48 residues pruned to eliminate duplicates Z: 7 4.132 1.520 0.466 0.253 1.000 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 11 7.460 1.535 0.997 0.385 0.900 0.500 CB 0.967 5 residues pruned to eliminate duplicates Z: 9 10.698 1.897 0.680 0.506 0.875 0.500 CB 1.348 9 residues pruned to eliminate duplicates Z: 12 5.439 1.974 0.240 0.246 0.909 0.636 CB 0.988 12 residues pruned to eliminate duplicates Z: 8 13.303 1.755 0.813 0.791 0.857 0.857 CB 1.429 8 residues pruned to eliminate duplicates Z: 12 11.282 1.900 0.654 0.634 0.909 0.909 CB 1.050 12 residues pruned to eliminate duplicates Z: 21 18.496 2.008 0.597 0.599 0.950 0.700 CB 1.236 21 residues pruned to eliminate duplicates Z: 16 6.948 1.969 0.205 0.260 0.933 0.533 CB 1.066 16 residues pruned to eliminate duplicates Z: 9 14.472 1.828 0.681 0.854 1.000 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 12 16.872 2.046 0.921 0.464 0.909 0.636 CB 1.478 12 residues pruned to eliminate duplicates Z: 16 11.079 2.213 0.335 0.235 0.867 0.467 CB 1.521 16 residues pruned to eliminate duplicates Z: 16 25.977 1.977 0.947 0.798 1.000 0.667 CB 1.343 16 residues pruned to eliminate duplicates Z: 8 5.410 1.677 0.312 0.485 0.857 0.429 CB 1.101 Z: 15 21.160 1.932 0.884 0.630 1.000 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 51 29.384 2.102 0.605 0.459 0.880 0.600 CB 1.460 51 residues pruned to eliminate duplicates Z: 33 34.194 2.163 0.763 0.599 0.875 0.656 CB 1.649 33 residues pruned to eliminate duplicates Z: 64 54.305 2.300 0.738 0.625 0.921 0.651 CB 1.654 64 residues pruned to eliminate duplicates Z: 31 35.091 2.239 0.734 0.681 0.933 0.733 CB 1.497 31 residues pruned to eliminate duplicates Z: 9 14.135 2.006 0.426 0.708 1.000 0.750 CA 1.446 Z: 41 29.007 2.150 0.544 0.613 0.900 0.575 CB 1.379 41 residues pruned to eliminate duplicates Z: 21 32.701 2.213 0.728 0.720 0.950 0.700 CB 1.650 21 residues pruned to eliminate duplicates Z: 48 55.542 2.371 0.835 0.585 0.979 0.596 CB 1.755 48 residues pruned to eliminate duplicates Z: 9 17.860 2.148 0.511 0.881 1.000 0.875 CA 1.409 9 residues pruned to eliminate duplicates Z: 34 42.742 2.284 0.927 0.618 0.939 0.636 CB 1.609 34 residues pruned to eliminate duplicates Z: 7 8.190 1.405 0.762 0.825 1.000 0.833 C 1.019 6 residues pruned to eliminate duplicates Z: 13 7.567 1.642 0.538 0.443 0.833 0.500 CB 1.100 14 residues pruned to eliminate duplicates Z: 6 2.665 1.728 0.120 0.278 0.800 0.800 CB 0.989 6 residues pruned to eliminate duplicates Z: 8 3.024 1.620 0.355 0.217 0.571 0.429 O 1.271 8 residues pruned to eliminate duplicates Z: 8 9.114 2.006 0.248 0.525 1.000 0.571 CA 1.342 8 residues pruned to eliminate duplicates Z: 54 31.542 2.194 0.528 0.458 0.925 0.547 CB 1.459 54 residues pruned to eliminate duplicates Z: 33 39.770 2.194 0.883 0.615 0.938 0.625 CB 1.628 33 residues pruned to eliminate duplicates Z: 16 15.286 2.002 0.444 0.631 0.867 0.667 CA 1.393 16 residues pruned to eliminate duplicates Z: 15 27.642 2.296 0.764 0.665 0.929 0.786 CA 1.685 15 residues pruned to eliminate duplicates Z: 42 30.271 2.219 0.633 0.469 0.902 0.512 CB 1.492 42 residues pruned to eliminate duplicates Z: 7 9.649 1.919 0.230 0.657 1.000 1.000 CA 1.443 7 residues pruned to eliminate duplicates Z: 17 27.234 2.329 0.613 0.774 0.938 0.812 CB 1.517 17 residues pruned to eliminate duplicates Z: 18 12.168 2.159 0.345 0.311 0.765 0.353 CB 1.640 18 residues pruned to eliminate duplicates Z: 18 34.316 2.186 0.668 0.881 0.941 0.882 CB 1.756 18 residues pruned to eliminate duplicates Z: 10 8.288 1.684 1.135 0.371 0.778 0.556 CB 1.134 10 residues pruned to eliminate duplicates Z: 13 21.207 2.124 0.671 0.782 1.000 0.833 CB 1.345 13 residues pruned to eliminate duplicates 9 1.947 1.677 -0.262 0.213 0.875 0.625 CB 0.892 ? Z: 15 20.299 2.099 0.634 0.671 0.929 0.786 CB 1.454 15 residues pruned to eliminate duplicates Z: 8 2.850 1.312 0.456 0.519 1.000 0.571 CB 0.554 Z: 14 25.527 2.193 0.595 0.869 0.923 0.462 CB 1.602 14 residues pruned to eliminate duplicates Z: 33 47.145 2.187 0.908 0.659 0.969 0.531 CA 1.779 33 residues pruned to eliminate duplicates Z: 6 6.301 1.497 0.441 0.834 0.800 0.600 C 1.224 Z: 32 40.423 2.220 0.811 0.649 0.935 0.677 CA 1.680 32 residues pruned to eliminate duplicates Z: 6 2.529 1.764 -0.084 0.267 1.000 0.600 CB 0.913 6 residues pruned to eliminate duplicates Z: 31 50.106 2.300 0.995 0.697 0.933 0.833 CB 1.784 31 residues pruned to eliminate duplicates Z: 16 10.029 1.877 0.581 0.328 0.800 0.333 CB 1.316 16 residues pruned to eliminate duplicates Z: 25 13.467 1.707 0.813 0.431 0.875 0.500 CB 1.091 18 residues pruned to eliminate duplicates Z: 44 42.634 2.232 0.857 0.583 0.930 0.465 CB 1.558 44 residues pruned to eliminate duplicates Z: 47 53.055 2.334 0.774 0.652 0.957 0.652 CB 1.715 47 residues pruned to eliminate duplicates Z: 9 3.531 1.644 0.466 0.251 0.625 0.500 CB 1.104 Z: 45 35.258 2.015 0.911 0.570 0.886 0.545 CB 1.456 75 residues pruned to eliminate duplicates Z: 29 41.835 2.185 0.917 0.663 0.964 0.643 CB 1.683 29 residues pruned to eliminate duplicates Z: 45 50.534 2.367 0.677 0.591 0.955 0.500 CB 1.842 45 residues pruned to eliminate duplicates Z: 31 48.735 2.231 0.894 0.715 1.000 0.600 CB 1.734 31 residues pruned to eliminate duplicates Z: 56 29.336 2.020 0.612 0.532 0.927 0.545 CB 1.269 76 residues pruned to eliminate duplicates Z: 8 2.885 1.806 -0.089 0.201 0.857 0.714 CB 1.104 8 residues pruned to eliminate duplicates Z: 83 50.423 2.240 0.600 0.544 0.915 0.671 CB 1.628 83 residues pruned to eliminate duplicates Z: 24 31.662 2.365 0.501 0.677 0.913 0.739 CA 1.731 24 residues pruned to eliminate duplicates Z: 6 3.738 1.348 0.201 0.688 0.800 0.600 C 1.087 6 residues pruned to eliminate duplicates Z: 8 7.604 1.576 0.544 0.573 1.000 0.857 CB 1.102 8 residues pruned to eliminate duplicates Z: 9 5.173 1.508 0.515 0.418 0.875 0.625 CA 0.998 10 residues pruned to eliminate duplicates Z: 73 55.622 2.269 0.684 0.594 0.958 0.653 CB 1.637 75 residues pruned to eliminate duplicates Z: 34 47.752 2.324 0.820 0.634 0.970 0.606 CB 1.787 34 residues pruned to eliminate duplicates Z: 20 19.205 2.095 0.581 0.504 0.842 0.526 CB 1.573 20 residues pruned to eliminate duplicates Z: 59 57.953 2.314 0.804 0.673 0.914 0.552 CB 1.701 59 residues pruned to eliminate duplicates Z: 29 45.614 2.333 0.741 0.785 0.929 0.643 CA 1.778 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 41 37.256 2.216 0.676 0.643 0.975 0.625 CB 1.422 41 residues pruned to eliminate duplicates Z: 88 59.562 2.232 0.684 0.592 0.966 0.644 CB 1.611 88 residues pruned to eliminate duplicates Z: 43 32.306 2.271 0.664 0.505 0.905 0.643 CB 1.451 43 residues pruned to eliminate duplicates Z: 44 33.182 2.158 0.633 0.582 0.930 0.651 CB 1.427 44 residues pruned to eliminate duplicates Z: 33 36.426 2.278 0.697 0.647 0.938 0.688 CB 1.549 33 residues pruned to eliminate duplicates Z: 32 39.103 2.321 0.737 0.657 0.968 0.742 CB 1.556 32 residues pruned to eliminate duplicates Z: 42 34.416 2.205 0.674 0.609 0.927 0.659 CB 1.416 42 residues pruned to eliminate duplicates Z: 76 61.611 2.356 0.681 0.586 0.947 0.680 CB 1.748 54 residues pruned to eliminate duplicates Z: 6 8.627 1.615 1.321 0.290 1.000 0.400 CA 1.302 6 residues pruned to eliminate duplicates Z: 35 45.933 2.225 0.715 0.708 0.971 0.706 CA 1.760 35 residues pruned to eliminate duplicates Z: 57 41.786 2.192 0.567 0.530 0.946 0.554 CB 1.667 57 residues pruned to eliminate duplicates Z: 56 44.073 2.249 0.543 0.552 0.964 0.618 CB 1.688 56 residues pruned to eliminate duplicates Z: 76 59.281 2.344 0.685 0.566 0.947 0.627 CB 1.717 76 residues pruned to eliminate duplicates Z: 55 47.226 2.241 0.712 0.531 0.944 0.593 CB 1.721 55 residues pruned to eliminate duplicates Z: 54 44.931 2.242 0.658 0.565 0.925 0.604 CB 1.687 54 residues pruned to eliminate duplicates Z: 35 40.300 2.209 0.725 0.679 0.941 0.706 CB 1.634 35 residues pruned to eliminate duplicates Z: 55 45.545 2.250 0.680 0.524 0.926 0.574 CB 1.728 55 residues pruned to eliminate duplicates Z: 34 42.793 2.252 0.687 0.698 0.939 0.636 CA 1.741 34 residues pruned to eliminate duplicates Z: 48 47.582 2.369 0.637 0.561 0.936 0.638 CB 1.802 48 residues pruned to eliminate duplicates Z: 30 52.877 2.347 0.923 0.743 0.966 0.690 CA 1.813 30 residues pruned to eliminate duplicates Z: 53 45.668 2.287 0.633 0.562 0.923 0.615 CB 1.729 53 residues pruned to eliminate duplicates Z: 53 50.033 2.294 0.741 0.535 0.962 0.558 CB 1.747 53 residues pruned to eliminate duplicates Z: 86 56.934 2.272 0.638 0.556 0.929 0.565 CB 1.692 86 residues pruned to eliminate duplicates Z: 58 45.794 2.245 0.637 0.531 0.947 0.596 CB 1.689 58 residues pruned to eliminate duplicates Z: 87 50.493 2.256 0.559 0.510 0.942 0.628 CB 1.628 87 residues pruned to eliminate duplicates Z: 36 48.321 2.334 0.757 0.635 0.943 0.629 CA 1.862 36 residues pruned to eliminate duplicates Z: 87 53.697 2.267 0.666 0.554 0.930 0.581 CB 1.564 87 residues pruned to eliminate duplicates Z: 30 54.922 2.338 1.022 0.730 0.966 0.655 CA 1.816 30 residues pruned to eliminate duplicates Z: 54 46.608 2.276 0.708 0.546 0.925 0.585 CB 1.703 54 residues pruned to eliminate duplicates Z: 35 45.458 2.237 0.764 0.691 0.971 0.618 CB 1.709 35 residues pruned to eliminate duplicates Z: 106 72.411 2.251 0.780 0.647 0.914 0.629 CB 1.682 81 residues pruned to eliminate duplicates Z: 18 40.559 2.427 0.651 0.857 0.941 0.941 CA 1.922 18 residues pruned to eliminate duplicates Z: 42 49.105 2.280 0.779 0.670 0.927 0.537 CB 1.744 36 residues pruned to eliminate duplicates Z: 24 40.415 2.388 0.639 0.791 0.957 0.652 CA 1.744 24 residues pruned to eliminate duplicates Z: 56 48.275 2.258 0.690 0.547 0.964 0.618 CB 1.690 56 residues pruned to eliminate duplicates Z: 57 46.419 2.216 0.686 0.553 0.929 0.589 CB 1.698 45 residues pruned to eliminate duplicates Z: 7 6.978 1.551 1.000 0.538 0.833 0.833 CA 1.062 7 residues pruned to eliminate duplicates Z: 58 48.585 2.242 0.682 0.542 0.982 0.684 CB 1.667 55 residues pruned to eliminate duplicates Z: 6 4.906 1.745 0.405 0.389 0.800 0.600 CA 1.258 Z: 7 3.022 1.584 0.476 0.299 0.667 0.167 CA 0.990 7 residues pruned to eliminate duplicates Z: 96 56.242 2.209 0.650 0.585 0.947 0.589 CB 1.540 64 residues pruned to eliminate duplicates Z: 7 5.132 1.668 0.398 0.378 1.000 0.500 CA 1.024 7 residues pruned to eliminate duplicates Z: 53 44.659 2.259 0.601 0.571 0.923 0.558 CB 1.732 53 residues pruned to eliminate duplicates Z: 50 49.443 2.334 0.786 0.566 0.918 0.571 CB 1.730 50 residues pruned to eliminate duplicates Z: 33 34.013 2.282 0.666 0.582 0.969 0.562 CB 1.509 43 residues pruned to eliminate duplicates Z: 6 4.251 1.467 0.554 0.397 1.000 0.800 CA 0.930 Z: 44 38.640 2.175 0.777 0.604 0.953 0.651 CB 1.448 50 residues pruned to eliminate duplicates Z: 77 58.239 2.330 0.726 0.575 0.895 0.632 CB 1.727 77 residues pruned to eliminate duplicates Z: 18 15.170 1.950 0.638 0.461 0.824 0.529 CB 1.455 18 residues pruned to eliminate duplicates Z: 90 55.665 2.181 0.735 0.626 0.921 0.562 CB 1.503 90 residues pruned to eliminate duplicates Z: 82 60.467 2.322 0.674 0.602 0.938 0.642 CB 1.672 82 residues pruned to eliminate duplicates Z: 33 35.121 2.301 0.651 0.611 0.906 0.625 CB 1.623 33 residues pruned to eliminate duplicates Z: 69 58.458 2.335 0.717 0.617 0.956 0.500 CB 1.655 69 residues pruned to eliminate duplicates Z: 42 34.132 2.192 0.627 0.643 0.927 0.585 CB 1.411 42 residues pruned to eliminate duplicates Z: 44 38.136 2.160 0.788 0.624 0.930 0.651 CB 1.440 34 residues pruned to eliminate duplicates Z: 18 28.030 2.122 0.750 0.826 1.000 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 56 59.495 2.363 0.776 0.680 0.945 0.782 CB 1.713 56 residues pruned to eliminate duplicates Z: 36 35.856 2.180 0.719 0.590 0.971 0.657 CB 1.527 36 residues pruned to eliminate duplicates Z: 44 31.992 2.115 0.655 0.569 0.930 0.535 CB 1.402 44 residues pruned to eliminate duplicates Z: 24 28.031 2.051 0.837 0.616 0.957 0.652 CB 1.453 24 residues pruned to eliminate duplicates Z: 51 45.557 2.282 0.727 0.584 0.900 0.600 CB 1.676 51 residues pruned to eliminate duplicates Z: 59 51.666 2.260 0.725 0.658 0.914 0.586 CB 1.645 59 residues pruned to eliminate duplicates Z: 68 53.276 2.289 0.791 0.606 0.866 0.597 CB 1.659 68 residues pruned to eliminate duplicates Z: 48 51.226 2.339 0.687 0.622 1.000 0.660 CB 1.687 48 residues pruned to eliminate duplicates Z: 38 35.200 2.203 0.611 0.603 0.865 0.568 CB 1.709 38 residues pruned to eliminate duplicates Z: 50 52.629 2.305 0.776 0.603 0.959 0.571 CB 1.736 50 residues pruned to eliminate duplicates Z: 38 46.971 2.292 0.772 0.684 0.919 0.595 CB 1.748 38 residues pruned to eliminate duplicates Z: 48 51.311 2.340 0.742 0.614 0.957 0.574 CB 1.722 48 residues pruned to eliminate duplicates Z: 38 47.740 2.276 0.748 0.675 0.973 0.595 CB 1.726 38 residues pruned to eliminate duplicates Z: 70 54.042 2.310 0.680 0.598 0.928 0.638 CB 1.646 70 residues pruned to eliminate duplicates Z: 34 32.091 2.208 0.693 0.605 0.818 0.667 CB 1.653 34 residues pruned to eliminate duplicates Z: 23 25.718 2.183 0.765 0.533 0.864 0.545 CB 1.595 23 residues pruned to eliminate duplicates Z: 48 49.620 2.343 0.698 0.612 0.957 0.681 CB 1.708 48 residues pruned to eliminate duplicates Z: 36 47.021 2.302 0.780 0.678 0.914 0.629 CB 1.801 36 residues pruned to eliminate duplicates Z: 57 41.880 2.262 0.517 0.547 0.982 0.589 CB 1.585 57 residues pruned to eliminate duplicates Z: 27 50.500 2.341 0.870 0.800 0.923 0.769 CB 1.885 27 residues pruned to eliminate duplicates Z: 19 26.385 2.186 0.838 0.534 0.889 0.611 CB 1.685 19 residues pruned to eliminate duplicates Z: 49 46.127 2.306 0.653 0.585 0.979 0.500 CB 1.645 49 residues pruned to eliminate duplicates Z: 48 43.675 2.326 0.579 0.584 0.936 0.596 CB 1.710 48 residues pruned to eliminate duplicates Z: 37 41.924 2.275 0.482 0.674 0.972 0.694 CA 1.816 37 residues pruned to eliminate duplicates Z: 48 51.062 2.328 0.700 0.618 0.979 0.574 CB 1.721 48 residues pruned to eliminate duplicates Z: 32 36.719 2.372 0.536 0.637 0.903 0.613 CB 1.764 32 residues pruned to eliminate duplicates Z: 58 37.084 2.182 0.613 0.502 0.930 0.561 CB 1.498 58 residues pruned to eliminate duplicates Z: 26 46.483 2.362 0.792 0.784 0.920 0.760 CB 1.859 26 residues pruned to eliminate duplicates Z: 68 47.471 2.270 0.605 0.590 0.910 0.597 CB 1.603 68 residues pruned to eliminate duplicates Z: 40 43.010 2.173 0.715 0.633 0.974 0.615 CB 1.674 40 residues pruned to eliminate duplicates Z: 50 43.097 2.293 0.647 0.579 0.959 0.571 CB 1.576 50 residues pruned to eliminate duplicates Z: 33 40.229 2.326 0.662 0.640 0.969 0.562 CB 1.666 33 residues pruned to eliminate duplicates Z: 38 39.609 2.268 0.723 0.655 0.865 0.703 CB 1.669 38 residues pruned to eliminate duplicates Z: 67 53.578 2.295 0.710 0.585 0.955 0.652 CB 1.623 67 residues pruned to eliminate duplicates Z: 40 44.977 2.216 0.857 0.617 0.949 0.615 CB 1.653 40 residues pruned to eliminate duplicates Z: 45 44.151 2.316 0.653 0.605 0.932 0.591 CB 1.689 45 residues pruned to eliminate duplicates Z: 56 43.348 2.245 0.672 0.551 0.927 0.636 CB 1.597 56 residues pruned to eliminate duplicates Z: 53 41.900 2.270 0.670 0.541 0.904 0.558 CB 1.629 53 residues pruned to eliminate duplicates Z: 29 45.391 2.307 0.687 0.777 0.929 0.786 CB 1.859 29 residues pruned to eliminate duplicates Z: 38 48.878 2.379 0.762 0.659 0.973 0.649 CB 1.700 38 residues pruned to eliminate duplicates Z: 54 41.446 2.277 0.638 0.547 0.887 0.679 CB 1.644 54 residues pruned to eliminate duplicates Z: 48 43.352 2.334 0.542 0.614 0.957 0.681 CB 1.648 48 residues pruned to eliminate duplicates Z: 43 49.529 2.354 0.732 0.631 0.952 0.786 CB 1.741 43 residues pruned to eliminate duplicates Z: 46 39.266 2.287 0.613 0.581 0.933 0.600 CB 1.573 46 residues pruned to eliminate duplicates Z: 68 52.300 2.268 0.699 0.616 0.925 0.612 CB 1.606 68 residues pruned to eliminate duplicates Z: 49 45.058 2.323 0.721 0.589 0.938 0.646 CB 1.593 49 residues pruned to eliminate duplicates Z: 11 12.731 2.300 0.607 0.362 0.900 0.400 CB 1.404 11 residues pruned to eliminate duplicates Z: 72 60.063 2.280 0.821 0.615 0.944 0.535 CB 1.632 72 residues pruned to eliminate duplicates Z: 56 43.613 2.257 0.663 0.545 0.945 0.709 CB 1.586 56 residues pruned to eliminate duplicates Z: 47 52.516 2.291 0.830 0.621 0.957 0.587 CB 1.723 47 residues pruned to eliminate duplicates Z: 72 69.237 2.339 0.847 0.632 0.944 0.634 CB 1.780 72 residues pruned to eliminate duplicates Z: 80 61.834 2.280 0.790 0.618 0.899 0.646 CB 1.696 80 residues pruned to eliminate duplicates Z: 45 37.640 2.269 0.706 0.527 0.886 0.568 CB 1.610 45 residues pruned to eliminate duplicates Z: 32 49.391 2.376 0.926 0.664 0.935 0.774 CA 1.780 32 residues pruned to eliminate duplicates Z: 34 42.674 2.276 0.848 0.617 0.909 0.697 CB 1.740 34 residues pruned to eliminate duplicates Z: 34 44.897 2.280 0.876 0.626 0.909 0.606 CA 1.785 34 residues pruned to eliminate duplicates Z: 36 37.324 2.222 0.780 0.588 0.886 0.600 CB 1.656 36 residues pruned to eliminate duplicates Z: 33 43.310 2.310 0.752 0.608 0.969 0.688 CB 1.762 33 residues pruned to eliminate duplicates Z: 33 44.206 2.284 0.920 0.616 0.906 0.688 CB 1.762 33 residues pruned to eliminate duplicates Z: 33 43.602 2.261 0.795 0.674 0.938 0.625 CB 1.726 33 residues pruned to eliminate duplicates Z: 35 39.430 2.223 0.849 0.619 0.912 0.706 CA 1.612 35 residues pruned to eliminate duplicates Z: 34 40.484 2.260 0.876 0.616 0.848 0.606 CA 1.756 34 residues pruned to eliminate duplicates Z: 73 68.429 2.292 0.843 0.632 0.931 0.597 CB 1.812 73 residues pruned to eliminate duplicates Z: 33 43.038 2.343 0.716 0.641 0.938 0.719 CA 1.770 33 residues pruned to eliminate duplicates Z: 34 48.040 2.317 0.961 0.598 0.939 0.636 CB 1.784 34 residues pruned to eliminate duplicates Z: 32 44.576 2.315 0.849 0.651 0.935 0.516 CA 1.737 32 residues pruned to eliminate duplicates Z: 66 58.757 2.232 0.886 0.657 0.862 0.615 CB 1.737 66 residues pruned to eliminate duplicates Z: 23 41.568 2.332 0.790 0.716 1.000 0.636 CA 1.745 23 residues pruned to eliminate duplicates Z: 33 47.969 2.269 1.085 0.599 0.906 0.656 CA 1.799 33 residues pruned to eliminate duplicates Z: 34 44.010 2.265 0.905 0.635 0.909 0.636 CA 1.720 34 residues pruned to eliminate duplicates Z: 32 47.694 2.298 0.943 0.643 0.968 0.710 CA 1.735 32 residues pruned to eliminate duplicates Z: 33 45.436 2.328 0.925 0.631 0.906 0.688 CA 1.749 33 residues pruned to eliminate duplicates Z: 32 47.734 2.310 0.956 0.605 0.968 0.710 CB 1.775 32 residues pruned to eliminate duplicates Z: 35 45.800 2.278 0.994 0.590 0.912 0.706 CA 1.739 35 residues pruned to eliminate duplicates Z: 33 39.395 2.271 0.840 0.601 0.875 0.625 CB 1.729 33 residues pruned to eliminate duplicates Z: 78 66.912 2.308 0.764 0.635 0.948 0.636 CB 1.740 78 residues pruned to eliminate duplicates Z: 45 46.595 2.235 0.873 0.608 0.909 0.705 CB 1.666 45 residues pruned to eliminate duplicates Z: 40 40.155 2.183 0.843 0.591 0.872 0.615 CB 1.680 40 residues pruned to eliminate duplicates Z: 67 43.845 2.134 0.857 0.498 0.894 0.591 CB 1.526 67 residues pruned to eliminate duplicates Z: 14 18.678 2.087 0.579 0.580 0.923 0.308 CA 1.576 14 residues pruned to eliminate duplicates Z: 11 14.252 2.058 0.471 0.620 1.000 0.600 CB 1.330 11 residues pruned to eliminate duplicates Z: 14 19.248 2.172 0.496 0.565 0.923 0.692 CA 1.671 14 residues pruned to eliminate duplicates Z: 49 47.520 2.207 0.887 0.609 0.917 0.792 CB 1.620 49 residues pruned to eliminate duplicates Z: 11 18.447 2.221 0.308 0.730 1.000 0.500 CA 1.632 11 residues pruned to eliminate duplicates Z: 45 46.003 2.269 0.731 0.646 0.909 0.682 CB 1.696 66 residues pruned to eliminate duplicates 177 residues left after pruning, divided into chains as follows: A: 6 B: 160 C: 11 CC for partial structure against native data = 30.31 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.448, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1842 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 337 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 29.012 2.311 0.448 0.795 0.900 0.700 CB 1.663 B: 22 43.292 2.263 0.725 0.860 1.000 0.810 CB 1.780 C: 20 33.767 2.408 0.473 0.833 0.895 0.789 CB 1.831 20 residues pruned to eliminate duplicates D: 21 39.938 2.294 0.739 0.841 1.000 0.700 CB 1.670 21 residues pruned to eliminate duplicates E: 21 32.799 2.296 0.453 0.819 1.000 0.700 CB 1.667 21 residues pruned to eliminate duplicates F: 18 31.240 2.221 0.676 0.810 0.882 0.706 CA 1.761 18 residues pruned to eliminate duplicates G: 21 41.553 2.327 0.599 0.868 1.000 0.750 CB 1.825 21 residues pruned to eliminate duplicates H: 21 38.991 2.328 0.508 0.882 1.000 0.950 CB 1.798 22 residues pruned to eliminate duplicates I: 58 46.777 2.343 0.550 0.538 0.982 0.632 CB 1.673 21 residues pruned to eliminate duplicates J: 21 34.254 2.321 0.532 0.806 0.950 0.750 CB 1.737 21 residues pruned to eliminate duplicates K: 21 35.691 2.293 0.473 0.854 1.000 0.800 CB 1.745 21 residues pruned to eliminate duplicates L: 14 37.396 2.414 0.696 0.834 1.000 0.692 CB 1.899 14 residues pruned to eliminate duplicates M: 20 35.189 2.414 0.452 0.829 0.947 0.684 CB 1.829 21 residues pruned to eliminate duplicates N: 14 30.690 2.321 0.605 0.811 1.000 0.692 CB 1.744 O: 16 39.948 2.310 0.880 0.871 1.000 0.600 CB 1.732 16 residues pruned to eliminate duplicates P: 42 33.086 2.153 0.663 0.556 0.902 0.561 CB 1.514 42 residues pruned to eliminate duplicates Q: 21 37.836 2.301 0.564 0.859 1.000 0.850 CB 1.730 21 residues pruned to eliminate duplicates R: 18 22.446 2.142 0.461 0.715 1.000 0.529 CB 1.432 S: 22 43.068 2.255 0.732 0.878 1.000 0.762 CB 1.746 22 residues pruned to eliminate duplicates T: 11 22.894 2.079 0.524 0.929 1.000 1.000 CA 1.600 11 residues pruned to eliminate duplicates U: 32 42.750 2.271 0.884 0.655 0.935 0.677 CA 1.660 18 residues pruned to eliminate duplicates V: 15 31.209 2.266 0.884 0.817 1.000 0.857 CB 1.483 15 residues pruned to eliminate duplicates W: 56 44.084 2.369 0.483 0.528 0.945 0.582 CB 1.741 56 residues pruned to eliminate duplicates X: 17 29.582 2.246 0.358 0.915 1.000 0.938 CA 1.713 17 residues pruned to eliminate duplicates Y: 19 29.733 2.244 0.245 0.873 1.000 0.944 CB 1.827 19 residues pruned to eliminate duplicates Z: 21 33.200 2.268 0.336 0.871 1.000 0.850 CB 1.787 21 residues pruned to eliminate duplicates Z: 21 41.565 2.321 0.656 0.863 1.000 0.950 CB 1.774 21 residues pruned to eliminate duplicates Z: 22 33.379 2.313 0.717 0.706 0.952 0.714 CB 1.596 22 residues pruned to eliminate duplicates Z: 22 41.802 2.267 0.678 0.850 1.000 0.857 CB 1.776 22 residues pruned to eliminate duplicates Z: 20 29.522 2.202 0.777 0.788 0.842 0.579 CB 1.596 20 residues pruned to eliminate duplicates Z: 58 43.430 2.357 0.564 0.512 0.912 0.561 CB 1.690 58 residues pruned to eliminate duplicates Z: 47 52.634 2.394 0.709 0.632 0.935 0.674 CB 1.793 47 residues pruned to eliminate duplicates Z: 17 21.649 2.158 0.447 0.759 0.938 0.500 CB 1.469 17 residues pruned to eliminate duplicates Z: 58 43.374 2.300 0.565 0.489 0.947 0.579 CB 1.703 20 residues pruned to eliminate duplicates Z: 22 42.467 2.267 0.784 0.834 1.000 0.714 CB 1.718 22 residues pruned to eliminate duplicates Z: 21 33.366 2.327 0.570 0.809 0.950 0.600 CB 1.642 21 residues pruned to eliminate duplicates Z: 97 59.538 2.301 0.623 0.556 0.958 0.583 CB 1.608 72 residues pruned to eliminate duplicates Z: 16 26.327 2.280 0.535 0.741 0.933 0.800 CB 1.677 16 residues pruned to eliminate duplicates Z: 17 26.127 2.196 0.543 0.716 1.000 0.625 CA 1.586 17 residues pruned to eliminate duplicates Z: 9 20.714 2.102 0.650 0.888 1.000 0.750 CA 1.522 9 residues pruned to eliminate duplicates Z: 15 33.502 2.257 0.831 0.804 1.000 0.786 CB 1.661 15 residues pruned to eliminate duplicates Z: 43 36.525 2.288 0.511 0.614 0.929 0.690 CB 1.576 43 residues pruned to eliminate duplicates Z: 6 7.706 1.898 0.015 0.762 1.000 0.400 CA 1.417 Z: 42 39.889 2.312 0.668 0.631 0.902 0.585 CB 1.583 42 residues pruned to eliminate duplicates Z: 56 56.089 2.359 0.729 0.570 0.964 0.582 CB 1.798 56 residues pruned to eliminate duplicates Z: 21 44.513 2.318 0.915 0.860 1.000 0.650 CB 1.649 21 residues pruned to eliminate duplicates Z: 57 43.544 2.323 0.613 0.528 0.911 0.589 CB 1.658 58 residues pruned to eliminate duplicates Z: 18 31.266 2.330 0.329 0.827 1.000 0.765 CA 1.846 18 residues pruned to eliminate duplicates Z: 48 55.476 2.404 0.775 0.634 0.936 0.532 CB 1.787 48 residues pruned to eliminate duplicates Z: 23 36.394 2.306 0.623 0.720 1.000 0.545 CB 1.699 23 residues pruned to eliminate duplicates Z: 37 50.897 2.293 0.837 0.694 0.944 0.639 CB 1.787 37 residues pruned to eliminate duplicates Z: 15 24.167 2.221 0.573 0.824 0.929 0.857 CB 1.504 15 residues pruned to eliminate duplicates Z: 9 22.412 2.144 0.738 0.894 1.000 1.000 CA 1.526 9 residues pruned to eliminate duplicates Z: 35 40.542 2.199 0.838 0.612 0.941 0.735 CB 1.643 33 residues pruned to eliminate duplicates Z: 20 45.230 2.405 0.696 0.862 1.000 0.789 CB 1.867 20 residues pruned to eliminate duplicates Z: 20 39.564 2.384 0.744 0.818 0.947 0.632 CB 1.748 20 residues pruned to eliminate duplicates Z: 37 50.114 2.304 0.801 0.699 0.972 0.750 CB 1.726 37 residues pruned to eliminate duplicates Z: 97 57.899 2.312 0.583 0.573 0.906 0.583 CB 1.660 97 residues pruned to eliminate duplicates Z: 21 28.745 2.251 0.565 0.768 0.950 0.800 CB 1.515 21 residues pruned to eliminate duplicates Z: 32 44.117 2.248 0.892 0.663 0.935 0.613 CA 1.713 32 residues pruned to eliminate duplicates Z: 16 33.721 2.299 0.865 0.779 1.000 0.667 CB 1.588 16 residues pruned to eliminate duplicates Z: 43 40.066 2.287 0.668 0.636 0.929 0.643 CB 1.537 43 residues pruned to eliminate duplicates Z: 58 49.232 2.372 0.634 0.535 0.947 0.579 CB 1.716 58 residues pruned to eliminate duplicates Z: 6 8.115 1.899 0.562 0.854 0.800 0.800 CB 1.129 6 residues pruned to eliminate duplicates Z: 9 11.226 2.093 0.270 0.804 0.875 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 20 46.067 2.364 0.952 0.880 0.947 0.579 CB 1.752 20 residues pruned to eliminate duplicates Z: 18 24.430 2.084 0.612 0.736 0.941 0.647 CB 1.515 18 residues pruned to eliminate duplicates Z: 21 41.834 2.340 0.695 0.853 1.000 0.800 CB 1.744 21 residues pruned to eliminate duplicates Z: 13 11.298 2.311 0.157 0.308 0.917 0.417 CB 1.646 13 residues pruned to eliminate duplicates Z: 22 38.935 2.225 0.780 0.851 1.000 0.714 CB 1.588 22 residues pruned to eliminate duplicates Z: 20 41.903 2.365 0.792 0.843 0.947 0.579 CB 1.783 20 residues pruned to eliminate duplicates Z: 43 36.079 2.238 0.635 0.619 0.952 0.667 CB 1.427 43 residues pruned to eliminate duplicates Z: 17 22.308 2.235 0.527 0.779 0.875 0.750 CB 1.460 17 residues pruned to eliminate duplicates Z: 9 18.466 2.095 0.529 0.900 1.000 0.875 CB 1.456 9 residues pruned to eliminate duplicates Z: 9 13.686 2.001 0.414 0.840 1.000 0.750 CA 1.276 Z: 9 19.608 2.138 0.502 0.874 1.000 1.000 CA 1.571 9 residues pruned to eliminate duplicates Z: 32 37.608 2.236 0.784 0.613 0.968 0.645 CB 1.572 32 residues pruned to eliminate duplicates Z: 57 44.703 2.344 0.641 0.524 0.929 0.643 CB 1.633 57 residues pruned to eliminate duplicates Z: 18 25.013 2.075 0.719 0.742 0.941 0.588 CB 1.455 18 residues pruned to eliminate duplicates Z: 16 31.170 2.256 0.895 0.807 0.933 0.867 CB 1.544 16 residues pruned to eliminate duplicates Z: 17 32.186 2.239 0.835 0.770 1.000 0.812 CB 1.542 17 residues pruned to eliminate duplicates Z: 77 57.468 2.307 0.698 0.550 0.908 0.539 CB 1.766 92 residues pruned to eliminate duplicates Z: 63 41.317 2.299 0.612 0.478 0.871 0.597 CB 1.661 63 residues pruned to eliminate duplicates Z: 36 37.729 2.283 0.497 0.683 0.943 0.714 CB 1.673 36 residues pruned to eliminate duplicates Z: 10 9.999 1.889 0.168 0.839 1.000 0.444 CA 1.128 9 residues pruned to eliminate duplicates Z: 17 20.267 2.145 0.399 0.804 0.938 0.562 CB 1.380 17 residues pruned to eliminate duplicates Z: 16 23.588 2.139 0.568 0.799 0.933 0.600 CB 1.498 16 residues pruned to eliminate duplicates Z: 11 11.141 1.742 0.579 0.821 1.000 0.600 CB 0.970 11 residues pruned to eliminate duplicates Z: 22 39.529 2.238 0.808 0.835 1.000 0.905 CB 1.597 22 residues pruned to eliminate duplicates Z: 31 31.023 2.210 0.628 0.607 0.900 0.500 CB 1.580 31 residues pruned to eliminate duplicates Z: 9 13.809 1.930 0.872 0.763 0.875 0.625 CB 1.223 9 residues pruned to eliminate duplicates Z: 16 14.057 1.806 0.775 0.509 0.867 0.533 CB 1.295 11 residues pruned to eliminate duplicates Z: 21 35.189 2.275 0.764 0.803 0.950 0.700 CB 1.584 21 residues pruned to eliminate duplicates Z: 45 48.712 2.358 0.718 0.628 0.932 0.591 CB 1.725 45 residues pruned to eliminate duplicates Z: 21 47.813 2.284 0.887 0.876 1.000 0.950 CB 1.803 21 residues pruned to eliminate duplicates Z: 18 26.456 2.165 0.651 0.704 1.000 0.588 CB 1.491 18 residues pruned to eliminate duplicates Z: 39 47.576 2.317 0.721 0.663 0.947 0.711 CB 1.756 39 residues pruned to eliminate duplicates Z: 74 59.804 2.298 0.729 0.635 0.945 0.699 CB 1.642 74 residues pruned to eliminate duplicates Z: 6 9.097 1.754 0.694 0.763 0.800 0.200 CA 1.355 6 residues pruned to eliminate duplicates Z: 6 8.238 1.997 0.374 0.742 0.800 0.400 CB 1.352 6 residues pruned to eliminate duplicates Z: 21 45.883 2.319 0.840 0.860 1.000 0.900 CB 1.767 21 residues pruned to eliminate duplicates Z: 34 36.711 2.247 0.745 0.630 0.939 0.697 CB 1.536 34 residues pruned to eliminate duplicates Z: 57 52.036 2.247 0.785 0.586 0.946 0.589 CB 1.686 66 residues pruned to eliminate duplicates Z: 97 61.668 2.306 0.636 0.549 0.948 0.583 CB 1.677 97 residues pruned to eliminate duplicates Z: 57 45.299 2.325 0.542 0.555 0.964 0.625 CB 1.659 57 residues pruned to eliminate duplicates Z: 18 27.966 2.141 0.853 0.824 0.941 0.706 CB 1.372 18 residues pruned to eliminate duplicates Z: 44 34.984 2.223 0.614 0.596 0.930 0.628 CB 1.459 44 residues pruned to eliminate duplicates Z: 7 9.717 1.955 0.227 0.879 1.000 0.667 CA 1.200 7 residues pruned to eliminate duplicates Z: 12 24.626 2.075 0.695 0.878 1.000 0.818 CB 1.533 12 residues pruned to eliminate duplicates Z: 18 36.648 2.239 0.812 0.833 0.941 0.588 CB 1.747 18 residues pruned to eliminate duplicates Z: 6 8.053 1.840 0.198 0.847 1.000 0.800 CA 1.212 6 residues pruned to eliminate duplicates Z: 12 8.173 2.044 0.436 0.203 0.818 0.364 CB 1.459 12 residues pruned to eliminate duplicates Z: 30 32.691 2.130 0.831 0.606 0.897 0.724 CA 1.570 30 residues pruned to eliminate duplicates Z: 21 35.299 2.331 0.368 0.862 1.000 0.850 CB 1.817 21 residues pruned to eliminate duplicates Z: 35 20.069 1.957 0.593 0.415 0.853 0.588 CB 1.414 35 residues pruned to eliminate duplicates Z: 11 7.092 1.753 0.833 0.281 0.700 0.400 CB 1.277 6 residues pruned to eliminate duplicates Z: 33 34.840 2.138 0.750 0.583 0.906 0.562 CA 1.678 33 residues pruned to eliminate duplicates Z: 17 22.441 2.217 0.629 0.661 0.938 0.625 CB 1.427 17 residues pruned to eliminate duplicates Z: 9 20.426 2.243 0.810 0.684 1.000 0.875 CA 1.503 9 residues pruned to eliminate duplicates Z: 10 12.742 1.984 0.195 0.737 1.000 0.667 CB 1.448 10 residues pruned to eliminate duplicates Z: 13 9.404 1.684 1.059 0.439 0.917 0.750 CB 0.910 5 residues pruned to eliminate duplicates Z: 14 28.992 2.338 0.628 0.833 1.000 0.692 CB 1.585 14 residues pruned to eliminate duplicates Z: 17 27.543 2.185 0.773 0.764 1.000 0.750 CB 1.407 17 residues pruned to eliminate duplicates Z: 19 16.211 2.087 0.502 0.417 0.833 0.333 CB 1.594 19 residues pruned to eliminate duplicates Z: 12 22.849 2.184 0.855 0.888 0.909 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 17 30.027 2.192 0.709 0.783 0.938 0.500 CB 1.667 17 residues pruned to eliminate duplicates 6 1.638 1.563 0.647 0.291 0.600 0.400 CB 0.599 ? Z: 6 4.926 1.934 0.123 0.727 0.800 0.600 CA 1.033 6 residues pruned to eliminate duplicates Z: 14 28.685 2.275 0.840 0.795 1.000 0.769 CB 1.468 14 residues pruned to eliminate duplicates Z: 80 53.839 2.335 0.548 0.535 0.949 0.646 CB 1.705 80 residues pruned to eliminate duplicates Z: 30 44.896 2.263 0.939 0.682 0.931 0.724 CB 1.726 30 residues pruned to eliminate duplicates Z: 31 42.171 2.271 0.782 0.681 0.933 0.733 CB 1.726 31 residues pruned to eliminate duplicates Z: 22 36.754 2.227 0.623 0.830 1.000 0.857 CB 1.669 22 residues pruned to eliminate duplicates Z: 26 24.368 2.154 0.655 0.520 0.880 0.520 CB 1.524 26 residues pruned to eliminate duplicates Z: 33 38.355 2.195 0.837 0.607 0.906 0.688 CA 1.676 33 residues pruned to eliminate duplicates Z: 42 38.664 2.281 0.586 0.614 0.951 0.634 CB 1.575 42 residues pruned to eliminate duplicates Z: 14 19.782 2.019 0.577 0.728 0.923 0.462 CB 1.520 14 residues pruned to eliminate duplicates Z: 16 32.655 2.294 0.808 0.788 1.000 0.733 CB 1.578 16 residues pruned to eliminate duplicates Z: 103 57.781 2.250 0.705 0.527 0.902 0.598 CB 1.611 118 residues pruned to eliminate duplicates Z: 20 32.607 2.328 0.375 0.863 0.947 0.842 CA 1.811 20 residues pruned to eliminate duplicates Z: 9 17.405 2.104 0.712 0.820 0.875 0.500 CA 1.479 9 residues pruned to eliminate duplicates Z: 8 13.391 2.071 0.571 0.876 1.000 1.000 CA 1.131 Z: 31 46.170 2.286 0.670 0.721 0.967 0.833 CA 1.870 31 residues pruned to eliminate duplicates Z: 11 12.896 1.878 0.712 0.497 0.900 0.400 CA 1.414 11 residues pruned to eliminate duplicates Z: 26 32.145 2.255 0.695 0.571 0.920 0.440 CB 1.706 26 residues pruned to eliminate duplicates Z: 6 5.078 1.695 0.034 0.823 0.800 0.400 CA 1.224 6 residues pruned to eliminate duplicates Z: 13 5.661 2.064 0.364 0.101 0.750 0.667 CB 1.287 13 residues pruned to eliminate duplicates Z: 48 36.347 2.276 0.589 0.538 0.894 0.617 CB 1.580 48 residues pruned to eliminate duplicates Z: 22 30.751 2.165 0.695 0.808 0.857 0.667 CB 1.630 22 residues pruned to eliminate duplicates Z: 58 48.842 2.347 0.687 0.567 0.930 0.667 CB 1.646 58 residues pruned to eliminate duplicates Z: 54 45.672 2.357 0.564 0.570 0.962 0.679 CB 1.653 54 residues pruned to eliminate duplicates Z: 59 37.358 2.283 0.459 0.480 0.914 0.621 CB 1.644 59 residues pruned to eliminate duplicates Z: 9 23.163 2.148 0.662 0.904 1.000 0.750 CB 1.634 9 residues pruned to eliminate duplicates Z: 58 33.746 2.239 0.590 0.518 0.842 0.632 CB 1.464 58 residues pruned to eliminate duplicates Z: 17 31.201 2.246 0.719 0.835 1.000 0.688 CB 1.514 17 residues pruned to eliminate duplicates Z: 21 40.290 2.251 0.749 0.817 1.000 0.600 CB 1.737 21 residues pruned to eliminate duplicates Z: 17 24.098 2.253 0.562 0.759 0.938 0.562 CB 1.450 17 residues pruned to eliminate duplicates Z: 7 4.415 1.979 -0.143 0.280 1.000 0.667 CB 1.361 Z: 12 8.667 1.962 0.531 0.370 0.727 0.273 CB 1.375 12 residues pruned to eliminate duplicates Z: 20 20.595 2.018 0.653 0.563 0.895 0.684 CB 1.489 20 residues pruned to eliminate duplicates Z: 9 14.185 2.027 0.532 0.835 1.000 0.750 CB 1.210 8 residues pruned to eliminate duplicates Z: 34 28.740 2.091 0.801 0.562 0.879 0.606 CB 1.424 34 residues pruned to eliminate duplicates Z: 6 8.498 1.638 0.327 0.835 1.000 0.600 CB 1.310 6 residues pruned to eliminate duplicates Z: 77 48.911 2.303 0.659 0.552 0.882 0.592 CB 1.583 62 residues pruned to eliminate duplicates Z: 7 6.553 1.724 0.241 0.764 0.833 0.667 CA 1.187 7 residues pruned to eliminate duplicates Z: 10 6.604 1.644 0.539 0.487 0.778 0.444 CB 1.134 10 residues pruned to eliminate duplicates Z: 45 34.744 2.222 0.589 0.598 0.932 0.591 CB 1.450 45 residues pruned to eliminate duplicates Z: 17 27.835 2.132 0.964 0.800 0.875 0.375 CB 1.460 17 residues pruned to eliminate duplicates Z: 22 15.204 1.859 0.600 0.526 0.952 0.571 CB 1.142 22 residues pruned to eliminate duplicates Z: 23 18.528 2.124 0.527 0.394 0.864 0.545 CB 1.576 23 residues pruned to eliminate duplicates Z: 17 24.559 2.222 0.624 0.770 1.000 0.625 CB 1.339 17 residues pruned to eliminate duplicates Z: 45 51.355 2.362 0.773 0.532 0.977 0.591 CB 1.834 45 residues pruned to eliminate duplicates Z: 71 69.924 2.286 0.857 0.644 0.986 0.629 CB 1.745 71 residues pruned to eliminate duplicates Z: 13 4.921 1.456 0.645 0.431 0.750 0.500 CB 0.850 Z: 20 12.485 1.789 0.554 0.499 0.842 0.579 CB 1.224 9 residues pruned to eliminate duplicates Z: 7 5.135 1.930 0.000 0.401 0.833 0.500 CB 1.447 Z: 8 6.815 1.698 0.846 0.528 0.857 0.429 CB 0.933 8 residues pruned to eliminate duplicates Z: 31 45.955 2.254 0.876 0.692 0.967 0.633 CB 1.722 31 residues pruned to eliminate duplicates Z: 9 18.069 2.120 0.412 0.835 1.000 0.750 CB 1.599 9 residues pruned to eliminate duplicates Z: 6 6.056 1.950 -0.008 0.822 0.800 0.400 CB 1.325 6 residues pruned to eliminate duplicates Z: 10 10.038 1.919 0.297 0.508 1.000 0.778 CB 1.334 11 residues pruned to eliminate duplicates Z: 18 32.423 2.294 0.388 0.890 1.000 0.882 CB 1.777 18 residues pruned to eliminate duplicates Z: 13 24.874 2.019 0.664 0.893 1.000 0.917 CB 1.533 13 residues pruned to eliminate duplicates Z: 7 7.765 1.677 0.349 0.762 0.833 0.500 CA 1.333 7 residues pruned to eliminate duplicates Z: 15 22.656 1.984 1.072 0.787 0.929 0.857 CB 1.233 15 residues pruned to eliminate duplicates Z: 14 20.664 2.095 0.643 0.832 0.923 0.615 CB 1.354 14 residues pruned to eliminate duplicates Z: 8 15.735 2.030 0.618 0.907 1.000 1.000 CA 1.287 8 residues pruned to eliminate duplicates Z: 15 24.256 2.202 0.421 0.834 1.000 0.786 CB 1.554 15 residues pruned to eliminate duplicates Z: 9 7.012 1.595 1.046 0.433 1.000 0.750 CB 0.814 9 residues pruned to eliminate duplicates Z: 49 53.711 2.333 0.816 0.616 0.958 0.646 CB 1.710 49 residues pruned to eliminate duplicates Z: 12 8.321 1.726 0.429 0.324 0.909 0.545 CB 1.358 Z: 19 23.052 2.188 0.618 0.533 0.889 0.556 CB 1.672 19 residues pruned to eliminate duplicates Z: 12 15.140 1.920 0.574 0.717 1.000 0.727 CB 1.241 12 residues pruned to eliminate duplicates Z: 16 23.866 2.124 0.721 0.825 0.933 0.467 CB 1.363 16 residues pruned to eliminate duplicates Z: 7 5.270 1.754 0.444 0.391 0.833 0.500 CB 1.143 7 residues pruned to eliminate duplicates Z: 73 55.938 2.301 0.680 0.577 0.958 0.611 CB 1.653 81 residues pruned to eliminate duplicates Z: 33 38.509 2.271 0.627 0.685 0.969 0.844 CB 1.604 33 residues pruned to eliminate duplicates Z: 101 58.251 2.249 0.708 0.543 0.900 0.530 CB 1.615 101 residues pruned to eliminate duplicates Z: 53 51.462 2.285 0.741 0.598 0.981 0.654 CB 1.666 53 residues pruned to eliminate duplicates Z: 11 9.716 1.802 0.869 0.495 0.700 0.600 CB 1.310 11 residues pruned to eliminate duplicates Z: 10 10.890 1.828 0.384 0.693 1.000 1.000 CB 1.202 10 residues pruned to eliminate duplicates Z: 34 50.726 2.279 0.817 0.697 1.000 0.727 CB 1.782 34 residues pruned to eliminate duplicates Z: 19 27.478 2.206 0.574 0.741 0.944 0.667 CB 1.592 19 residues pruned to eliminate duplicates Z: 16 22.646 2.318 0.514 0.733 0.867 0.533 CB 1.559 16 residues pruned to eliminate duplicates Z: 9 5.991 1.273 0.367 0.841 0.875 0.750 C 1.037 9 residues pruned to eliminate duplicates Z: 14 10.149 1.911 0.389 0.479 0.846 0.538 CB 1.280 14 residues pruned to eliminate duplicates Z: 27 19.292 1.918 0.673 0.550 0.885 0.500 CB 1.270 27 residues pruned to eliminate duplicates Z: 35 49.540 2.327 0.823 0.688 0.941 0.706 CB 1.792 35 residues pruned to eliminate duplicates Z: 10 7.284 1.760 0.520 0.319 0.889 0.556 CB 1.246 13 residues pruned to eliminate duplicates Z: 57 54.969 2.225 0.800 0.648 0.964 0.607 CB 1.656 57 residues pruned to eliminate duplicates Z: 23 28.576 2.157 0.775 0.667 0.909 0.591 CB 1.501 23 residues pruned to eliminate duplicates Z: 17 22.570 2.168 0.592 0.746 1.000 0.688 CB 1.312 17 residues pruned to eliminate duplicates Z: 13 9.944 1.908 0.504 0.429 0.917 0.583 CB 1.175 12 residues pruned to eliminate duplicates Z: 12 4.908 1.505 0.296 0.341 0.818 0.455 CB 1.102 12 residues pruned to eliminate duplicates Z: 40 54.028 2.361 0.797 0.677 0.949 0.667 CB 1.827 40 residues pruned to eliminate duplicates Z: 36 29.692 2.211 0.571 0.593 0.914 0.743 CB 1.447 36 residues pruned to eliminate duplicates Z: 64 41.202 2.212 0.701 0.510 0.937 0.508 CB 1.459 64 residues pruned to eliminate duplicates Z: 8 11.121 1.793 0.246 0.872 1.000 0.857 CA 1.371 8 residues pruned to eliminate duplicates Z: 7 3.160 1.698 -0.248 0.458 1.000 0.667 CB 1.055 Z: 25 31.655 2.211 0.799 0.500 0.958 0.583 CB 1.695 25 residues pruned to eliminate duplicates Z: 21 31.217 2.264 0.697 0.558 1.000 0.650 CB 1.718 21 residues pruned to eliminate duplicates Z: 28 37.181 2.241 0.896 0.538 0.963 0.704 CB 1.685 28 residues pruned to eliminate duplicates Z: 16 11.645 1.818 0.463 0.628 0.867 0.600 CB 1.157 16 residues pruned to eliminate duplicates Z: 46 50.057 2.315 0.791 0.591 0.978 0.511 CB 1.687 46 residues pruned to eliminate duplicates Z: 38 35.740 2.281 0.660 0.565 0.946 0.703 CB 1.541 38 residues pruned to eliminate duplicates Z: 97 61.657 2.288 0.688 0.583 0.927 0.615 CB 1.623 97 residues pruned to eliminate duplicates Z: 9 8.355 1.652 0.815 0.444 0.750 0.375 CA 1.392 9 residues pruned to eliminate duplicates 7 1.820 1.424 -0.057 0.558 0.833 0.500 CB 0.628 ? Z: 59 43.977 2.337 0.526 0.527 0.897 0.655 CB 1.760 59 residues pruned to eliminate duplicates Z: 10 7.437 1.931 0.463 0.520 0.778 0.667 CB 1.106 10 residues pruned to eliminate duplicates Z: 40 53.084 2.362 0.787 0.647 0.949 0.641 CA 1.850 40 residues pruned to eliminate duplicates Z: 12 7.768 1.635 0.977 0.395 0.818 0.455 CB 0.989 11 residues pruned to eliminate duplicates Z: 15 16.234 2.012 0.756 0.466 0.857 0.571 C 1.483 15 residues pruned to eliminate duplicates Z: 20 13.005 1.753 0.399 0.435 0.947 0.684 CB 1.373 27 residues pruned to eliminate duplicates Z: 18 26.873 2.153 0.672 0.635 1.000 0.588 CB 1.595 18 residues pruned to eliminate duplicates Z: 8 4.563 1.612 0.579 0.488 0.857 0.714 CB 0.800 8 residues pruned to eliminate duplicates Z: 9 10.054 1.847 0.307 0.856 1.000 0.875 CA 1.086 9 residues pruned to eliminate duplicates Z: 6 2.075 1.461 0.349 0.318 0.600 0.400 N 0.959 Z: 55 49.377 2.304 0.732 0.583 0.907 0.500 CB 1.714 55 residues pruned to eliminate duplicates Z: 30 24.675 2.163 0.445 0.589 0.931 0.690 CB 1.445 30 residues pruned to eliminate duplicates Z: 6 2.928 1.290 0.495 0.529 1.000 0.400 C 0.660 Z: 15 25.005 2.115 1.009 0.590 1.000 0.714 CA 1.443 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.668 1.458 0.688 0.666 1.000 0.429 C 1.010 Z: 6 9.346 1.949 0.469 0.755 0.800 0.200 CA 1.453 7 residues pruned to eliminate duplicates Z: 6 7.348 1.875 0.736 0.658 0.600 0.400 CB 1.453 6 residues pruned to eliminate duplicates Z: 12 11.040 1.773 0.404 0.465 1.000 0.636 C 1.386 19 residues pruned to eliminate duplicates Z: 43 36.512 2.277 0.552 0.601 0.929 0.667 CB 1.558 43 residues pruned to eliminate duplicates Z: 42 37.571 2.300 0.583 0.635 0.927 0.659 CB 1.531 42 residues pruned to eliminate duplicates Z: 91 59.771 2.331 0.682 0.554 0.911 0.633 CB 1.673 91 residues pruned to eliminate duplicates Z: 57 35.659 2.244 0.569 0.506 0.911 0.589 CB 1.478 57 residues pruned to eliminate duplicates Z: 42 36.365 2.293 0.581 0.620 0.902 0.659 CB 1.550 43 residues pruned to eliminate duplicates Z: 6 2.996 1.646 0.414 0.368 1.000 0.600 CB 0.664 6 residues pruned to eliminate duplicates Z: 56 48.563 2.356 0.648 0.543 0.909 0.600 CB 1.779 56 residues pruned to eliminate duplicates Z: 97 59.506 2.308 0.628 0.558 0.938 0.656 CB 1.629 97 residues pruned to eliminate duplicates Z: 56 46.949 2.325 0.579 0.549 0.927 0.582 CB 1.774 56 residues pruned to eliminate duplicates Z: 98 61.779 2.296 0.706 0.561 0.928 0.598 CB 1.627 98 residues pruned to eliminate duplicates Z: 49 46.273 2.299 0.652 0.629 0.917 0.542 CB 1.700 49 residues pruned to eliminate duplicates Z: 56 50.980 2.358 0.628 0.561 0.945 0.582 CB 1.785 56 residues pruned to eliminate duplicates Z: 37 43.675 2.316 0.699 0.634 0.917 0.694 CB 1.780 37 residues pruned to eliminate duplicates Z: 56 45.962 2.319 0.548 0.553 0.945 0.600 CB 1.734 56 residues pruned to eliminate duplicates Z: 38 47.745 2.271 0.857 0.665 0.946 0.730 CB 1.689 38 residues pruned to eliminate duplicates Z: 57 50.873 2.341 0.711 0.540 0.929 0.518 CB 1.758 57 residues pruned to eliminate duplicates Z: 36 46.499 2.331 0.673 0.676 0.943 0.657 CA 1.817 36 residues pruned to eliminate duplicates Z: 98 59.634 2.273 0.703 0.549 0.938 0.515 CB 1.589 98 residues pruned to eliminate duplicates Z: 38 47.328 2.248 0.842 0.657 0.973 0.595 CB 1.668 38 residues pruned to eliminate duplicates Z: 98 57.521 2.306 0.569 0.550 0.938 0.557 CB 1.639 98 residues pruned to eliminate duplicates Z: 62 47.562 2.241 0.629 0.515 0.967 0.590 CB 1.699 62 residues pruned to eliminate duplicates Z: 38 46.255 2.267 0.762 0.667 0.946 0.622 CB 1.725 38 residues pruned to eliminate duplicates Z: 40 42.224 2.227 0.735 0.655 0.923 0.513 CB 1.642 40 residues pruned to eliminate duplicates Z: 47 55.689 2.355 0.822 0.623 0.957 0.609 CB 1.782 47 residues pruned to eliminate duplicates Z: 60 55.266 2.314 0.845 0.526 0.966 0.644 CB 1.701 60 residues pruned to eliminate duplicates Z: 100 61.631 2.297 0.680 0.555 0.949 0.566 CB 1.602 100 residues pruned to eliminate duplicates Z: 89 64.201 2.333 0.695 0.563 0.943 0.591 CB 1.726 89 residues pruned to eliminate duplicates Z: 97 62.895 2.328 0.723 0.550 0.927 0.521 CB 1.644 97 residues pruned to eliminate duplicates Z: 56 63.384 2.329 0.871 0.674 0.964 0.655 CB 1.733 56 residues pruned to eliminate duplicates Z: 57 50.271 2.332 0.765 0.538 0.893 0.536 CB 1.762 57 residues pruned to eliminate duplicates Z: 98 64.234 2.312 0.700 0.558 0.959 0.598 CB 1.636 98 residues pruned to eliminate duplicates Z: 56 55.591 2.376 0.817 0.547 0.927 0.545 CB 1.789 56 residues pruned to eliminate duplicates Z: 58 52.307 2.311 0.795 0.531 0.947 0.596 CB 1.710 58 residues pruned to eliminate duplicates Z: 98 60.279 2.318 0.705 0.552 0.897 0.577 CB 1.641 98 residues pruned to eliminate duplicates Z: 58 48.961 2.297 0.695 0.501 0.930 0.491 CB 1.789 58 residues pruned to eliminate duplicates Z: 55 52.494 2.356 0.683 0.555 0.963 0.556 CB 1.773 55 residues pruned to eliminate duplicates Z: 60 49.726 2.298 0.670 0.531 0.932 0.627 CB 1.756 60 residues pruned to eliminate duplicates Z: 49 50.434 2.286 0.786 0.584 0.958 0.542 CB 1.717 49 residues pruned to eliminate duplicates Z: 98 60.558 2.311 0.692 0.545 0.928 0.577 CB 1.623 98 residues pruned to eliminate duplicates Z: 102 59.009 2.260 0.642 0.554 0.950 0.545 CB 1.579 102 residues pruned to eliminate duplicates Z: 55 52.695 2.340 0.735 0.561 0.963 0.574 CB 1.729 55 residues pruned to eliminate duplicates Z: 57 47.439 2.302 0.710 0.547 0.893 0.571 CB 1.723 57 residues pruned to eliminate duplicates Z: 53 34.324 2.255 0.584 0.435 0.923 0.538 CB 1.543 53 residues pruned to eliminate duplicates Z: 58 54.492 2.293 0.767 0.542 0.965 0.579 CB 1.771 58 residues pruned to eliminate duplicates Z: 44 28.735 2.289 0.553 0.461 0.814 0.558 CB 1.575 44 residues pruned to eliminate duplicates Z: 55 53.622 2.370 0.716 0.562 0.963 0.630 CB 1.755 55 residues pruned to eliminate duplicates Z: 56 50.037 2.370 0.689 0.543 0.909 0.509 CB 1.778 56 residues pruned to eliminate duplicates Z: 98 64.023 2.305 0.699 0.559 0.948 0.546 CB 1.651 98 residues pruned to eliminate duplicates Z: 98 63.202 2.320 0.671 0.559 0.928 0.557 CB 1.685 98 residues pruned to eliminate duplicates Z: 76 62.869 2.370 0.789 0.580 0.920 0.653 CB 1.723 76 residues pruned to eliminate duplicates Z: 98 59.707 2.300 0.675 0.572 0.907 0.546 CB 1.618 98 residues pruned to eliminate duplicates Z: 81 62.291 2.348 0.761 0.573 0.925 0.575 CB 1.697 81 residues pruned to eliminate duplicates Z: 35 32.351 2.273 0.633 0.601 0.882 0.647 CB 1.538 35 residues pruned to eliminate duplicates Z: 44 34.458 2.250 0.598 0.595 0.907 0.581 CB 1.471 44 residues pruned to eliminate duplicates Z: 45 38.873 2.210 0.663 0.600 0.955 0.545 CB 1.518 45 residues pruned to eliminate duplicates Z: 42 36.892 2.258 0.639 0.606 0.927 0.610 CB 1.519 42 residues pruned to eliminate duplicates Z: 42 37.014 2.277 0.639 0.585 0.902 0.439 CB 1.582 42 residues pruned to eliminate duplicates Z: 98 62.685 2.293 0.717 0.561 0.948 0.536 CB 1.606 98 residues pruned to eliminate duplicates Z: 36 31.706 2.224 0.684 0.595 0.886 0.629 CB 1.475 36 residues pruned to eliminate duplicates Z: 44 36.352 2.223 0.563 0.618 0.930 0.488 CB 1.534 44 residues pruned to eliminate duplicates Z: 44 38.250 2.258 0.638 0.598 0.907 0.512 CB 1.585 42 residues pruned to eliminate duplicates Z: 13 14.648 2.161 0.399 0.743 0.833 0.500 CB 1.350 13 residues pruned to eliminate duplicates Z: 44 39.250 2.255 0.644 0.609 0.930 0.605 CB 1.564 44 residues pruned to eliminate duplicates Z: 45 32.611 2.221 0.661 0.578 0.841 0.500 CB 1.470 45 residues pruned to eliminate duplicates Z: 20 23.979 2.266 0.598 0.632 0.947 0.526 CB 1.417 20 residues pruned to eliminate duplicates Z: 25 18.696 2.095 0.551 0.504 0.750 0.417 CB 1.559 27 residues pruned to eliminate duplicates Z: 14 17.420 2.086 0.588 0.564 0.769 0.385 CA 1.783 14 residues pruned to eliminate duplicates Z: 21 19.400 2.214 0.567 0.582 0.700 0.450 CB 1.651 21 residues pruned to eliminate duplicates Z: 57 49.680 2.303 0.707 0.625 0.893 0.571 CB 1.681 57 residues pruned to eliminate duplicates Z: 60 55.363 2.283 0.820 0.629 0.915 0.576 CB 1.679 56 residues pruned to eliminate duplicates Z: 8 9.009 2.032 0.421 0.489 0.857 0.429 CA 1.391 8 residues pruned to eliminate duplicates Z: 39 48.868 2.348 0.721 0.664 0.947 0.684 CB 1.778 39 residues pruned to eliminate duplicates Z: 59 50.262 2.354 0.628 0.537 0.983 0.552 CB 1.690 59 residues pruned to eliminate duplicates Z: 89 63.157 2.334 0.683 0.552 0.955 0.636 CB 1.706 102 residues pruned to eliminate duplicates Z: 57 48.211 2.355 0.602 0.541 0.982 0.696 CB 1.671 57 residues pruned to eliminate duplicates Z: 98 61.689 2.336 0.627 0.567 0.928 0.588 CB 1.665 102 residues pruned to eliminate duplicates Z: 6 6.124 1.731 0.755 0.290 1.000 0.400 C 1.141 6 residues pruned to eliminate duplicates Z: 57 52.351 2.296 0.643 0.631 0.964 0.554 CB 1.700 57 residues pruned to eliminate duplicates Z: 56 44.755 2.371 0.556 0.513 0.945 0.618 CB 1.707 63 residues pruned to eliminate duplicates Z: 39 47.172 2.341 0.696 0.635 0.947 0.579 CB 1.792 39 residues pruned to eliminate duplicates Z: 57 45.234 2.378 0.574 0.517 0.929 0.607 CB 1.711 57 residues pruned to eliminate duplicates Z: 37 44.895 2.344 0.737 0.638 0.889 0.583 CB 1.818 37 residues pruned to eliminate duplicates Z: 123 75.025 2.354 0.687 0.559 0.943 0.525 CB 1.714 111 residues pruned to eliminate duplicates Z: 22 33.320 2.266 0.424 0.851 0.952 0.762 CB 1.752 22 residues pruned to eliminate duplicates Z: 36 51.311 2.390 0.753 0.676 0.971 0.629 CB 1.812 36 residues pruned to eliminate duplicates Z: 52 45.363 2.347 0.582 0.561 0.961 0.490 CB 1.679 52 residues pruned to eliminate duplicates Z: 135 73.894 2.347 0.673 0.547 0.933 0.649 CB 1.663 123 residues pruned to eliminate duplicates Z: 22 38.571 2.224 0.585 0.861 1.000 0.762 CB 1.754 22 residues pruned to eliminate duplicates Z: 78 51.104 2.337 0.621 0.538 0.909 0.571 CB 1.630 79 residues pruned to eliminate duplicates Z: 22 40.930 2.260 0.663 0.848 1.000 0.857 CB 1.763 22 residues pruned to eliminate duplicates Z: 61 44.687 2.327 0.673 0.496 0.917 0.533 CB 1.623 62 residues pruned to eliminate duplicates Z: 21 44.404 2.338 0.704 0.875 1.000 0.800 CB 1.813 21 residues pruned to eliminate duplicates Z: 37 53.321 2.396 0.836 0.668 0.944 0.694 CB 1.831 37 residues pruned to eliminate duplicates Z: 82 53.117 2.278 0.691 0.551 0.914 0.593 CB 1.596 49 residues pruned to eliminate duplicates Z: 22 40.211 2.270 0.638 0.851 1.000 0.810 CB 1.746 22 residues pruned to eliminate duplicates Z: 37 48.145 2.381 0.779 0.667 0.917 0.694 CB 1.772 37 residues pruned to eliminate duplicates Z: 90 55.654 2.317 0.631 0.529 0.910 0.640 CB 1.667 90 residues pruned to eliminate duplicates Z: 56 51.277 2.327 0.758 0.630 0.891 0.691 CB 1.680 56 residues pruned to eliminate duplicates Z: 36 56.403 2.390 0.888 0.708 0.943 0.714 CB 1.856 36 residues pruned to eliminate duplicates Z: 58 47.570 2.358 0.625 0.518 0.965 0.561 CB 1.674 58 residues pruned to eliminate duplicates Z: 74 50.022 2.339 0.637 0.531 0.890 0.562 CB 1.666 74 residues pruned to eliminate duplicates Z: 59 47.320 2.361 0.616 0.504 0.966 0.603 CB 1.680 59 residues pruned to eliminate duplicates Z: 40 48.113 2.421 0.758 0.637 0.897 0.615 CB 1.773 40 residues pruned to eliminate duplicates Z: 42 41.107 2.353 0.654 0.533 0.927 0.512 CB 1.723 42 residues pruned to eliminate duplicates Z: 52 44.128 2.353 0.616 0.524 0.941 0.529 CB 1.686 52 residues pruned to eliminate duplicates Z: 60 41.040 2.330 0.543 0.500 0.915 0.576 CB 1.624 60 residues pruned to eliminate duplicates Z: 57 43.845 2.337 0.570 0.536 0.946 0.661 CB 1.629 57 residues pruned to eliminate duplicates Z: 131 75.353 2.350 0.693 0.544 0.938 0.592 CB 1.696 131 residues pruned to eliminate duplicates Z: 57 46.876 2.365 0.639 0.525 0.946 0.625 CB 1.665 57 residues pruned to eliminate duplicates Z: 56 48.756 2.395 0.678 0.528 0.927 0.618 CB 1.716 56 residues pruned to eliminate duplicates Z: 58 49.326 2.325 0.740 0.523 0.965 0.509 CB 1.636 58 residues pruned to eliminate duplicates Z: 58 46.999 2.353 0.602 0.507 0.965 0.544 CB 1.700 58 residues pruned to eliminate duplicates Z: 59 45.787 2.344 0.658 0.505 0.948 0.621 CB 1.624 59 residues pruned to eliminate duplicates Z: 58 46.634 2.358 0.653 0.541 0.912 0.649 CB 1.670 58 residues pruned to eliminate duplicates Z: 77 46.008 2.316 0.557 0.519 0.895 0.487 CB 1.606 77 residues pruned to eliminate duplicates Z: 57 44.928 2.338 0.598 0.544 0.929 0.643 CB 1.658 57 residues pruned to eliminate duplicates Z: 20 7.054 2.012 0.168 0.197 0.842 0.421 CB 1.173 20 residues pruned to eliminate duplicates Z: 18 7.557 1.913 0.260 0.293 0.824 0.529 CB 1.164 18 residues pruned to eliminate duplicates Z: 58 43.965 2.330 0.626 0.526 0.912 0.614 CB 1.641 58 residues pruned to eliminate duplicates Z: 49 45.855 2.413 0.640 0.549 0.938 0.667 CB 1.701 49 residues pruned to eliminate duplicates Z: 41 27.617 2.292 0.552 0.441 0.875 0.475 CB 1.491 41 residues pruned to eliminate duplicates Z: 91 58.267 2.304 0.664 0.534 0.956 0.611 CB 1.622 92 residues pruned to eliminate duplicates Z: 6 3.598 1.667 0.535 0.347 0.800 0.600 CA 0.928 6 residues pruned to eliminate duplicates Z: 25 33.260 2.220 0.741 0.663 0.917 0.542 CB 1.647 25 residues pruned to eliminate duplicates Z: 34 38.706 2.221 0.839 0.640 0.909 0.667 CB 1.591 34 residues pruned to eliminate duplicates Z: 24 29.740 2.242 0.670 0.664 0.870 0.609 CB 1.637 24 residues pruned to eliminate duplicates Z: 21 31.722 2.343 0.699 0.698 0.900 0.600 CB 1.652 21 residues pruned to eliminate duplicates Z: 20 40.818 2.349 0.885 0.738 1.000 0.684 CB 1.708 20 residues pruned to eliminate duplicates Z: 25 28.200 2.146 0.779 0.617 0.875 0.542 CB 1.544 25 residues pruned to eliminate duplicates Z: 23 35.298 2.312 0.609 0.732 0.955 0.455 CB 1.720 23 residues pruned to eliminate duplicates Z: 23 33.790 2.249 0.766 0.687 0.909 0.545 CB 1.681 23 residues pruned to eliminate duplicates Z: 24 36.028 2.261 0.695 0.696 0.957 0.522 CB 1.713 24 residues pruned to eliminate duplicates Z: 57 36.803 2.188 0.640 0.508 0.875 0.536 CB 1.554 57 residues pruned to eliminate duplicates Z: 25 33.789 2.231 0.674 0.688 1.000 0.708 CB 1.554 25 residues pruned to eliminate duplicates Z: 25 34.579 2.223 0.692 0.678 1.000 0.625 CB 1.594 25 residues pruned to eliminate duplicates Z: 77 62.950 2.311 0.764 0.596 0.947 0.579 CB 1.707 91 residues pruned to eliminate duplicates Z: 17 22.999 2.173 0.639 0.766 0.875 0.312 CB 1.458 17 residues pruned to eliminate duplicates Z: 20 31.707 2.274 0.691 0.724 0.947 0.526 CB 1.631 20 residues pruned to eliminate duplicates Z: 34 23.820 2.225 0.403 0.475 0.909 0.424 CB 1.499 34 residues pruned to eliminate duplicates Z: 21 34.884 2.237 0.906 0.677 0.950 0.450 CB 1.636 21 residues pruned to eliminate duplicates Z: 59 49.765 2.248 0.628 0.665 0.914 0.603 CB 1.677 34 residues pruned to eliminate duplicates Z: 7 10.946 1.789 0.407 0.688 1.000 0.333 CB 1.494 7 residues pruned to eliminate duplicates Z: 36 50.815 2.304 0.781 0.698 0.971 0.657 CB 1.799 36 residues pruned to eliminate duplicates Z: 99 61.645 2.302 0.657 0.576 0.918 0.510 CB 1.652 99 residues pruned to eliminate duplicates Z: 60 50.888 2.267 0.663 0.559 0.949 0.559 CB 1.748 60 residues pruned to eliminate duplicates Z: 37 39.578 2.230 0.568 0.615 0.972 0.694 CB 1.741 37 residues pruned to eliminate duplicates Z: 37 45.240 2.285 0.741 0.678 0.917 0.639 CB 1.756 37 residues pruned to eliminate duplicates Z: 65 39.591 2.276 0.632 0.480 0.922 0.578 CB 1.475 65 residues pruned to eliminate duplicates Z: 43 36.584 2.214 0.691 0.618 0.952 0.667 CB 1.417 43 residues pruned to eliminate duplicates Z: 63 40.488 2.268 0.631 0.505 0.935 0.532 CB 1.479 63 residues pruned to eliminate duplicates Z: 22 22.746 2.246 0.674 0.537 0.905 0.667 CB 1.407 Z: 9 18.211 2.158 0.496 0.818 1.000 0.625 CA 1.513 9 residues pruned to eliminate duplicates Z: 45 38.741 2.230 0.762 0.602 0.932 0.659 CB 1.447 67 residues pruned to eliminate duplicates Z: 9 22.031 2.274 0.608 0.760 1.000 0.500 CB 1.690 Z: 9 21.325 2.162 0.597 0.871 1.000 0.875 CA 1.593 9 residues pruned to eliminate duplicates Z: 10 20.102 1.989 0.674 0.893 1.000 0.778 CB 1.445 10 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 21 B: 141 C: 9 CC for partial structure against native data = 29.60 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.452, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1888 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 336 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 41.033 2.344 0.715 0.828 1.000 0.800 CB 1.719 B: 21 35.652 2.317 0.525 0.811 1.000 0.750 CB 1.721 21 residues pruned to eliminate duplicates C: 21 36.692 2.321 0.386 0.876 1.000 0.850 CA 1.854 D: 21 37.045 2.317 0.737 0.787 0.950 0.550 CA 1.684 21 residues pruned to eliminate duplicates E: 21 33.448 2.327 0.419 0.840 0.950 0.750 CB 1.779 21 residues pruned to eliminate duplicates F: 18 24.197 2.176 0.525 0.762 0.941 0.706 CB 1.489 G: 21 40.781 2.275 0.742 0.865 1.000 0.950 CB 1.686 21 residues pruned to eliminate duplicates H: 21 47.470 2.320 0.864 0.879 1.000 0.950 CB 1.780 21 residues pruned to eliminate duplicates I: 20 29.163 2.301 0.387 0.838 0.947 0.684 CA 1.654 20 residues pruned to eliminate duplicates J: 20 45.084 2.405 0.877 0.836 0.947 0.632 CB 1.811 21 residues pruned to eliminate duplicates K: 14 31.361 2.384 0.460 0.846 1.000 0.923 CB 1.857 14 residues pruned to eliminate duplicates L: 21 39.730 2.318 0.519 0.881 1.000 0.850 CB 1.826 21 residues pruned to eliminate duplicates M: 16 36.808 2.384 0.839 0.817 0.933 0.800 CB 1.764 18 residues pruned to eliminate duplicates N: 20 37.235 2.354 0.523 0.865 1.000 0.895 CB 1.747 20 residues pruned to eliminate duplicates O: 18 34.642 2.243 0.543 0.923 1.000 1.000 CA 1.707 18 residues pruned to eliminate duplicates P: 20 44.131 2.406 0.593 0.876 1.000 0.895 CB 1.919 20 residues pruned to eliminate duplicates Q: 47 48.861 2.357 0.592 0.639 0.957 0.587 CB 1.763 21 residues pruned to eliminate duplicates R: 21 42.590 2.301 0.870 0.861 0.950 0.650 CB 1.711 21 residues pruned to eliminate duplicates S: 11 21.169 2.365 0.610 0.646 1.000 0.700 CA 1.534 T: 16 25.593 2.312 0.532 0.782 0.933 0.733 CB 1.559 17 residues pruned to eliminate duplicates U: 20 40.644 2.387 0.613 0.824 1.000 0.789 CB 1.829 20 residues pruned to eliminate duplicates V: 38 45.809 2.338 0.786 0.606 0.946 0.676 CB 1.724 33 residues pruned to eliminate duplicates W: 9 20.603 2.175 0.514 0.873 1.000 0.875 CB 1.612 X: 21 36.664 2.287 0.586 0.851 1.000 0.700 CB 1.673 21 residues pruned to eliminate duplicates Y: 22 42.883 2.230 0.856 0.859 1.000 0.619 CB 1.664 22 residues pruned to eliminate duplicates Z: 17 24.411 2.136 0.681 0.745 0.938 0.562 CB 1.456 6 residues pruned to eliminate duplicates Z: 21 42.503 2.329 1.005 0.823 0.900 0.500 CB 1.709 20 residues pruned to eliminate duplicates Z: 17 29.942 2.382 0.273 0.847 1.000 0.875 CB 1.834 17 residues pruned to eliminate duplicates Z: 21 43.431 2.330 0.692 0.875 1.000 0.750 CB 1.791 21 residues pruned to eliminate duplicates Z: 10 22.169 2.125 0.661 0.847 1.000 0.556 CB 1.554 Z: 21 36.543 2.310 0.496 0.865 1.000 0.800 CB 1.732 21 residues pruned to eliminate duplicates Z: 9 19.278 1.917 0.856 0.900 1.000 0.625 CB 1.368 9 residues pruned to eliminate duplicates Z: 9 9.426 2.026 0.021 0.801 0.875 0.500 CA 1.416 9 residues pruned to eliminate duplicates Z: 17 29.893 2.156 0.635 0.779 1.000 0.812 CB 1.658 17 residues pruned to eliminate duplicates Z: 9 18.979 2.196 0.438 0.786 1.000 0.625 CA 1.653 9 residues pruned to eliminate duplicates Z: 21 44.474 2.325 0.771 0.870 1.000 0.700 CB 1.762 21 residues pruned to eliminate duplicates Z: 20 30.036 2.350 0.223 0.871 1.000 0.895 CB 1.749 20 residues pruned to eliminate duplicates Z: 19 38.536 2.322 0.784 0.800 0.944 0.778 CA 1.786 19 residues pruned to eliminate duplicates Z: 18 29.755 2.186 0.741 0.770 1.000 0.471 CB 1.493 18 residues pruned to eliminate duplicates Z: 36 47.380 2.271 0.782 0.672 0.943 0.714 CB 1.791 20 residues pruned to eliminate duplicates Z: 21 38.774 2.334 0.447 0.871 1.000 0.950 CB 1.873 21 residues pruned to eliminate duplicates Z: 18 22.545 2.021 0.814 0.725 0.882 0.647 CB 1.380 18 residues pruned to eliminate duplicates Z: 15 26.838 2.362 0.452 0.834 0.929 0.857 CB 1.689 15 residues pruned to eliminate duplicates Z: 57 50.767 2.352 0.655 0.530 0.946 0.482 CB 1.788 37 residues pruned to eliminate duplicates Z: 36 43.000 2.340 0.615 0.677 0.943 0.771 CB 1.733 36 residues pruned to eliminate duplicates Z: 49 51.453 2.326 0.701 0.627 0.958 0.708 CB 1.738 48 residues pruned to eliminate duplicates Z: 60 54.245 2.329 0.784 0.535 0.949 0.610 CB 1.731 57 residues pruned to eliminate duplicates Z: 8 14.190 2.153 0.967 0.609 0.714 0.429 CB 1.599 4 residues pruned to eliminate duplicates Z: 20 46.317 2.393 0.773 0.860 1.000 0.632 CA 1.841 20 residues pruned to eliminate duplicates Z: 58 43.458 2.137 0.803 0.576 0.912 0.561 CB 1.522 36 residues pruned to eliminate duplicates Z: 35 30.454 2.075 0.719 0.580 0.912 0.647 CB 1.487 35 residues pruned to eliminate duplicates Z: 98 64.271 2.305 0.730 0.580 0.918 0.577 CB 1.651 101 residues pruned to eliminate duplicates Z: 21 39.236 2.319 0.845 0.817 0.900 0.750 CB 1.730 21 residues pruned to eliminate duplicates Z: 44 36.663 2.217 0.626 0.628 0.930 0.605 CB 1.478 44 residues pruned to eliminate duplicates Z: 31 40.099 2.211 0.784 0.669 0.967 0.700 CB 1.643 31 residues pruned to eliminate duplicates Z: 21 39.593 2.294 0.786 0.842 0.950 0.700 CB 1.695 21 residues pruned to eliminate duplicates Z: 8 14.813 2.169 0.478 0.901 1.000 1.000 CA 1.247 8 residues pruned to eliminate duplicates Z: 45 29.869 2.147 0.632 0.581 0.818 0.500 CB 1.453 45 residues pruned to eliminate duplicates Z: 16 25.682 2.267 0.592 0.768 0.933 0.467 CB 1.552 16 residues pruned to eliminate duplicates Z: 21 32.582 2.281 0.447 0.846 0.950 0.900 CB 1.726 21 residues pruned to eliminate duplicates Z: 9 18.858 2.209 0.376 0.840 1.000 0.750 CB 1.636 9 residues pruned to eliminate duplicates Z: 22 20.753 2.045 0.569 0.510 0.952 0.476 CB 1.468 22 residues pruned to eliminate duplicates Z: 9 11.202 2.094 0.154 0.770 1.000 0.750 CA 1.290 9 residues pruned to eliminate duplicates Z: 38 44.716 2.302 0.705 0.661 0.919 0.703 CA 1.756 38 residues pruned to eliminate duplicates Z: 48 50.964 2.336 0.770 0.642 0.915 0.660 CB 1.721 49 residues pruned to eliminate duplicates Z: 21 37.971 2.287 0.690 0.821 1.000 0.700 CB 1.663 21 residues pruned to eliminate duplicates Z: 22 34.491 2.157 0.801 0.723 0.952 0.476 CB 1.663 22 residues pruned to eliminate duplicates Z: 16 23.990 2.141 0.642 0.834 1.000 0.800 CB 1.321 16 residues pruned to eliminate duplicates Z: 25 39.883 2.340 0.777 0.677 0.958 0.792 CB 1.736 25 residues pruned to eliminate duplicates Z: 56 52.407 2.395 0.653 0.559 0.945 0.618 CB 1.784 56 residues pruned to eliminate duplicates Z: 63 43.951 2.216 0.670 0.496 0.903 0.548 CB 1.677 63 residues pruned to eliminate duplicates Z: 50 48.615 2.333 0.703 0.588 0.959 0.592 CB 1.676 49 residues pruned to eliminate duplicates Z: 34 33.261 2.072 0.822 0.623 0.909 0.667 CB 1.502 34 residues pruned to eliminate duplicates Z: 21 46.620 2.329 0.888 0.881 1.000 0.750 CB 1.716 21 residues pruned to eliminate duplicates Z: 70 59.547 2.346 0.762 0.607 0.928 0.580 CB 1.690 70 residues pruned to eliminate duplicates Z: 17 26.847 2.134 0.683 0.781 1.000 0.625 CB 1.459 17 residues pruned to eliminate duplicates Z: 19 36.110 2.397 0.465 0.859 0.944 0.889 CB 1.888 19 residues pruned to eliminate duplicates Z: 21 45.719 2.314 0.955 0.851 1.000 0.800 CB 1.673 21 residues pruned to eliminate duplicates Z: 6 10.909 1.930 0.974 0.782 0.800 0.400 CA 1.248 6 residues pruned to eliminate duplicates Z: 104 55.795 2.263 0.602 0.538 0.913 0.534 CB 1.601 104 residues pruned to eliminate duplicates Z: 21 42.930 2.306 0.907 0.832 1.000 0.700 CB 1.639 21 residues pruned to eliminate duplicates Z: 49 53.292 2.369 0.701 0.610 0.958 0.646 CB 1.795 49 residues pruned to eliminate duplicates Z: 7 12.576 2.236 0.293 0.847 1.000 1.000 CA 1.317 7 residues pruned to eliminate duplicates Z: 21 43.851 2.304 0.911 0.848 1.000 0.700 CB 1.652 21 residues pruned to eliminate duplicates Z: 62 43.291 2.304 0.571 0.509 0.902 0.590 CB 1.683 62 residues pruned to eliminate duplicates Z: 8 8.553 1.484 0.582 0.852 1.000 0.714 CB 1.018 8 residues pruned to eliminate duplicates Z: 17 27.820 2.103 0.846 0.840 1.000 0.875 CB 1.337 17 residues pruned to eliminate duplicates Z: 17 33.199 2.286 0.664 0.797 1.000 0.812 CB 1.682 17 residues pruned to eliminate duplicates Z: 12 21.571 2.042 0.735 0.892 1.000 0.818 CB 1.320 12 residues pruned to eliminate duplicates Z: 6 4.278 2.140 -0.077 0.806 0.800 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 56 49.664 2.369 0.660 0.528 0.927 0.582 CB 1.786 57 residues pruned to eliminate duplicates Z: 99 59.297 2.282 0.672 0.571 0.908 0.653 CB 1.613 99 residues pruned to eliminate duplicates Z: 8 21.205 2.319 0.607 0.814 1.000 0.857 CB 1.636 8 residues pruned to eliminate duplicates Z: 15 25.765 2.329 0.424 0.804 1.000 0.786 CB 1.592 15 residues pruned to eliminate duplicates Z: 15 24.486 2.222 0.667 0.818 0.929 0.786 CB 1.443 15 residues pruned to eliminate duplicates Z: 15 21.528 2.256 0.457 0.801 0.929 0.643 CB 1.449 15 residues pruned to eliminate duplicates Z: 22 34.097 2.190 0.696 0.839 0.952 0.810 CB 1.570 22 residues pruned to eliminate duplicates Z: 14 19.964 2.051 0.748 0.820 0.923 0.846 CB 1.268 14 residues pruned to eliminate duplicates Z: 58 39.210 2.173 0.683 0.584 0.930 0.649 CB 1.409 58 residues pruned to eliminate duplicates Z: 16 25.145 2.107 0.744 0.812 1.000 0.800 CB 1.346 16 residues pruned to eliminate duplicates Z: 33 34.651 2.117 0.799 0.611 0.938 0.719 CB 1.544 33 residues pruned to eliminate duplicates Z: 35 39.546 2.136 0.937 0.599 0.971 0.676 CA 1.537 34 residues pruned to eliminate duplicates Z: 53 39.231 2.278 0.594 0.546 0.904 0.500 CB 1.585 53 residues pruned to eliminate duplicates Z: 20 42.582 2.343 0.683 0.887 1.000 0.895 CB 1.786 20 residues pruned to eliminate duplicates Z: 60 34.443 2.207 0.576 0.485 0.881 0.610 CB 1.485 60 residues pruned to eliminate duplicates Z: 20 16.267 2.070 0.523 0.539 0.895 0.579 CB 1.274 9 residues pruned to eliminate duplicates Z: 7 6.910 1.690 0.533 0.748 0.833 0.333 CA 1.047 7 residues pruned to eliminate duplicates Z: 14 29.349 2.245 0.951 0.838 1.000 0.923 CB 1.389 14 residues pruned to eliminate duplicates Z: 19 33.365 2.280 0.534 0.823 1.000 0.778 CA 1.699 19 residues pruned to eliminate duplicates Z: 7 14.818 2.127 0.645 0.874 1.000 0.833 CA 1.259 7 residues pruned to eliminate duplicates Z: 54 42.875 2.107 0.769 0.608 0.943 0.660 CB 1.512 55 residues pruned to eliminate duplicates Z: 20 11.403 2.121 0.593 0.257 0.737 0.316 CB 1.389 20 residues pruned to eliminate duplicates Z: 11 12.130 2.150 0.189 0.509 0.900 0.600 CB 1.653 11 residues pruned to eliminate duplicates Z: 38 48.377 2.330 0.638 0.706 0.973 0.784 CB 1.777 38 residues pruned to eliminate duplicates Z: 30 38.902 2.221 0.773 0.654 0.966 0.690 CB 1.646 30 residues pruned to eliminate duplicates Z: 21 36.635 2.320 0.397 0.880 1.000 0.900 CA 1.831 21 residues pruned to eliminate duplicates Z: 80 54.146 2.296 0.647 0.561 0.924 0.582 CB 1.644 80 residues pruned to eliminate duplicates Z: 8 7.805 1.806 0.479 0.733 0.714 0.286 CB 1.254 8 residues pruned to eliminate duplicates Z: 13 6.882 2.136 0.297 0.138 0.833 0.417 CB 1.350 13 residues pruned to eliminate duplicates Z: 16 38.466 2.278 0.907 0.812 1.000 0.867 CB 1.744 16 residues pruned to eliminate duplicates Z: 16 25.601 2.161 0.880 0.781 0.933 0.533 CB 1.360 16 residues pruned to eliminate duplicates Z: 19 34.240 2.234 0.835 0.844 0.889 0.722 CA 1.648 19 residues pruned to eliminate duplicates Z: 9 20.450 2.115 0.687 0.820 1.000 0.750 CA 1.535 9 residues pruned to eliminate duplicates Z: 15 14.351 2.019 0.635 0.599 0.857 0.500 CB 1.233 10 residues pruned to eliminate duplicates Z: 6 6.882 1.955 0.320 0.782 0.800 0.600 CA 1.163 6 residues pruned to eliminate duplicates Z: 37 28.329 2.216 0.650 0.526 0.861 0.611 CB 1.462 37 residues pruned to eliminate duplicates Z: 11 15.051 2.147 0.514 0.530 1.000 0.500 CB 1.422 11 residues pruned to eliminate duplicates Z: 18 17.446 1.944 0.741 0.551 0.824 0.647 CB 1.445 18 residues pruned to eliminate duplicates Z: 16 25.037 2.025 0.936 0.807 1.000 0.733 CB 1.261 16 residues pruned to eliminate duplicates Z: 38 48.158 2.309 0.725 0.674 0.919 0.730 CB 1.842 38 residues pruned to eliminate duplicates Z: 42 48.434 2.274 0.657 0.651 0.976 0.659 CB 1.787 42 residues pruned to eliminate duplicates Z: 12 26.584 2.223 0.559 0.828 1.000 0.909 CB 1.741 12 residues pruned to eliminate duplicates Z: 7 3.006 1.644 0.194 0.379 0.667 0.500 CB 1.067 7 residues pruned to eliminate duplicates Z: 27 16.456 1.955 0.424 0.584 0.846 0.808 CB 1.264 27 residues pruned to eliminate duplicates Z: 56 45.337 2.314 0.622 0.557 0.964 0.691 CB 1.598 56 residues pruned to eliminate duplicates Z: 17 12.720 2.264 0.396 0.293 0.812 0.250 CB 1.562 17 residues pruned to eliminate duplicates Z: 29 21.251 1.814 0.838 0.581 0.857 0.571 CB 1.300 29 residues pruned to eliminate duplicates Z: 8 14.195 2.196 0.361 0.886 1.000 0.714 CA 1.296 8 residues pruned to eliminate duplicates Z: 10 12.008 1.955 0.812 0.422 0.889 0.556 CA 1.379 10 residues pruned to eliminate duplicates Z: 21 31.915 2.248 0.411 0.855 1.000 0.850 CB 1.661 21 residues pruned to eliminate duplicates Z: 51 29.804 2.073 0.593 0.530 0.920 0.600 CB 1.347 76 residues pruned to eliminate duplicates Z: 56 41.863 2.246 0.675 0.538 0.891 0.545 CB 1.622 55 residues pruned to eliminate duplicates Z: 37 47.267 2.280 0.722 0.675 0.944 0.694 CB 1.809 37 residues pruned to eliminate duplicates Z: 38 40.619 2.288 0.682 0.632 0.865 0.676 CA 1.773 38 residues pruned to eliminate duplicates Z: 14 7.970 1.909 0.372 0.352 0.769 0.615 CA 1.288 14 residues pruned to eliminate duplicates Z: 18 20.836 2.114 0.432 0.728 0.941 0.588 CA 1.443 18 residues pruned to eliminate duplicates Z: 17 26.165 2.135 0.893 0.582 0.938 0.625 CB 1.596 17 residues pruned to eliminate duplicates Z: 57 51.940 2.331 0.788 0.560 0.893 0.518 CB 1.760 57 residues pruned to eliminate duplicates Z: 46 35.028 2.172 0.660 0.599 0.933 0.622 CB 1.413 46 residues pruned to eliminate duplicates Z: 32 33.657 2.187 0.594 0.643 0.968 0.645 CA 1.567 32 residues pruned to eliminate duplicates Z: 35 35.162 2.118 0.865 0.605 0.912 0.706 CA 1.515 35 residues pruned to eliminate duplicates Z: 17 24.776 2.156 0.625 0.765 0.875 0.688 CB 1.597 17 residues pruned to eliminate duplicates Z: 16 27.658 2.246 0.623 0.764 0.933 0.667 CB 1.662 16 residues pruned to eliminate duplicates Z: 11 17.853 1.988 0.693 0.832 0.900 0.700 CA 1.399 11 residues pruned to eliminate duplicates Z: 52 57.566 2.391 0.787 0.603 0.961 0.627 CB 1.780 52 residues pruned to eliminate duplicates Z: 16 9.395 1.786 0.559 0.394 0.800 0.267 CB 1.218 16 residues pruned to eliminate duplicates Z: 58 49.417 2.284 0.674 0.521 0.965 0.544 CB 1.738 58 residues pruned to eliminate duplicates Z: 26 37.455 2.223 0.809 0.599 0.960 0.640 CA 1.766 26 residues pruned to eliminate duplicates Z: 6 6.470 1.469 0.737 0.796 1.000 1.000 CA 0.875 6 residues pruned to eliminate duplicates Z: 13 6.151 1.453 0.543 0.441 0.833 0.500 CB 1.011 13 residues pruned to eliminate duplicates Z: 45 33.028 2.177 0.568 0.582 0.909 0.568 CB 1.482 45 residues pruned to eliminate duplicates Z: 78 63.172 2.369 0.684 0.584 0.948 0.610 CB 1.755 78 residues pruned to eliminate duplicates Z: 17 29.047 2.223 0.719 0.582 1.000 0.688 CB 1.757 17 residues pruned to eliminate duplicates Z: 56 52.365 2.354 0.753 0.523 0.964 0.582 CB 1.736 56 residues pruned to eliminate duplicates Z: 8 12.192 2.082 0.171 0.880 1.000 1.000 CA 1.370 8 residues pruned to eliminate duplicates Z: 29 16.434 1.951 0.648 0.465 0.929 0.536 CB 1.078 29 residues pruned to eliminate duplicates Z: 100 61.362 2.292 0.669 0.554 0.939 0.556 CB 1.627 100 residues pruned to eliminate duplicates Z: 21 10.404 2.152 0.273 0.263 0.750 0.450 CB 1.483 21 residues pruned to eliminate duplicates Z: 12 4.009 1.925 0.109 0.168 0.818 0.545 CB 1.035 5 residues pruned to eliminate duplicates Z: 17 24.884 2.189 0.663 0.749 0.938 0.438 CB 1.459 17 residues pruned to eliminate duplicates Z: 9 5.337 1.642 0.447 0.416 0.875 0.500 CB 0.990 Z: 6 6.291 1.548 0.371 0.740 0.800 0.600 N 1.337 6 residues pruned to eliminate duplicates Z: 7 3.240 1.564 0.719 0.279 0.667 0.500 CA 0.948 Z: 53 54.463 2.256 0.760 0.592 0.962 0.519 CB 1.812 53 residues pruned to eliminate duplicates Z: 8 6.618 1.924 0.314 0.243 1.000 0.571 CB 1.332 8 residues pruned to eliminate duplicates Z: 21 40.778 2.299 0.736 0.850 1.000 0.850 CA 1.693 21 residues pruned to eliminate duplicates Z: 7 8.617 2.040 0.246 0.627 1.000 0.833 CA 1.228 7 residues pruned to eliminate duplicates Z: 9 11.549 1.853 0.823 0.603 0.875 0.875 CA 1.252 Z: 14 7.759 1.747 0.412 0.405 0.846 0.615 CB 1.140 14 residues pruned to eliminate duplicates Z: 12 16.162 1.969 0.674 0.873 0.909 0.818 CB 1.184 12 residues pruned to eliminate duplicates Z: 15 20.170 1.924 0.865 0.799 1.000 0.714 CB 1.156 15 residues pruned to eliminate duplicates Z: 19 12.368 2.269 0.166 0.274 0.889 0.556 CB 1.601 19 residues pruned to eliminate duplicates Z: 37 46.755 2.259 0.767 0.674 0.944 0.639 CB 1.761 37 residues pruned to eliminate duplicates Z: 20 17.673 2.117 0.406 0.523 0.895 0.474 CB 1.488 20 residues pruned to eliminate duplicates Z: 34 35.597 2.121 0.759 0.636 0.970 0.697 CB 1.508 34 residues pruned to eliminate duplicates Z: 12 7.504 1.562 0.610 0.586 0.909 0.636 CB 0.911 6 residues pruned to eliminate duplicates Z: 16 9.822 1.822 0.424 0.557 0.933 0.533 CB 0.990 9 residues pruned to eliminate duplicates Z: 17 26.196 2.126 0.907 0.785 0.938 0.750 CB 1.340 17 residues pruned to eliminate duplicates Z: 17 25.206 2.271 0.651 0.783 0.875 0.688 CB 1.497 17 residues pruned to eliminate duplicates Z: 23 25.892 2.139 0.768 0.530 0.909 0.500 CB 1.559 23 residues pruned to eliminate duplicates Z: 6 2.853 1.963 -0.208 0.276 0.800 0.800 CB 1.322 6 residues pruned to eliminate duplicates Z: 19 38.865 2.419 0.371 0.890 1.000 0.889 CA 1.987 19 residues pruned to eliminate duplicates Z: 80 51.130 2.275 0.563 0.559 0.937 0.620 CB 1.631 75 residues pruned to eliminate duplicates Z: 37 47.973 2.300 0.764 0.686 0.944 0.694 CA 1.760 37 residues pruned to eliminate duplicates Z: 32 28.600 2.232 0.591 0.600 0.839 0.581 CB 1.568 32 residues pruned to eliminate duplicates Z: 22 15.846 2.006 0.491 0.465 0.810 0.571 CA 1.480 22 residues pruned to eliminate duplicates Z: 18 8.261 1.750 0.307 0.438 0.824 0.529 CB 1.135 18 residues pruned to eliminate duplicates Z: 13 8.531 1.681 0.430 0.488 0.917 0.500 CA 1.131 13 residues pruned to eliminate duplicates Z: 69 60.512 2.333 0.680 0.647 0.941 0.691 CB 1.733 81 residues pruned to eliminate duplicates Z: 17 11.029 1.710 0.450 0.567 0.938 0.812 CB 1.112 17 residues pruned to eliminate duplicates Z: 14 26.467 2.253 0.632 0.789 1.000 0.692 CB 1.549 14 residues pruned to eliminate duplicates Z: 35 31.704 2.382 0.626 0.413 0.912 0.500 CB 1.686 35 residues pruned to eliminate duplicates Z: 7 7.442 2.033 -0.014 0.532 1.000 0.667 CA 1.468 8 residues pruned to eliminate duplicates Z: 9 15.531 1.947 0.832 0.847 0.875 0.875 CA 1.307 9 residues pruned to eliminate duplicates Z: 7 3.253 1.453 0.880 0.266 0.500 0.333 CB 1.269 Z: 27 36.003 2.244 0.911 0.594 0.885 0.538 CB 1.702 27 residues pruned to eliminate duplicates Z: 7 6.517 1.506 0.190 0.578 1.000 0.500 CA 1.378 Z: 10 6.387 1.827 0.421 0.398 0.889 0.444 CB 1.027 10 residues pruned to eliminate duplicates Z: 20 36.303 2.317 0.712 0.811 0.947 0.368 CB 1.691 20 residues pruned to eliminate duplicates Z: 22 30.981 2.223 0.619 0.690 0.952 0.762 CA 1.657 22 residues pruned to eliminate duplicates Z: 29 24.393 2.090 0.589 0.464 0.929 0.571 CB 1.550 29 residues pruned to eliminate duplicates Z: 28 26.206 2.150 0.648 0.577 0.889 0.593 CB 1.488 28 residues pruned to eliminate duplicates Z: 56 45.943 2.312 0.569 0.558 0.964 0.727 CB 1.675 48 residues pruned to eliminate duplicates Z: 19 15.920 1.917 0.670 0.507 0.889 0.722 CB 1.309 19 residues pruned to eliminate duplicates Z: 75 53.045 2.296 0.666 0.572 0.905 0.554 CB 1.662 75 residues pruned to eliminate duplicates Z: 12 12.771 1.703 1.080 0.449 0.909 0.545 CB 1.260 12 residues pruned to eliminate duplicates Z: 26 35.323 2.250 0.720 0.550 1.000 0.600 CB 1.738 26 residues pruned to eliminate duplicates 6 1.562 1.311 1.050 0.348 0.600 0.600 CB 0.511 ? Z: 19 23.366 2.139 0.690 0.558 0.889 0.611 CB 1.621 19 residues pruned to eliminate duplicates Z: 31 28.787 2.215 0.774 0.504 0.867 0.667 CB 1.538 71 residues pruned to eliminate duplicates Z: 8 12.648 2.124 0.460 0.625 1.000 0.714 CA 1.370 8 residues pruned to eliminate duplicates Z: 36 40.430 2.179 0.788 0.579 0.971 0.629 CB 1.674 36 residues pruned to eliminate duplicates Z: 15 30.904 2.320 0.944 0.609 0.929 0.571 CB 1.779 15 residues pruned to eliminate duplicates Z: 16 29.377 2.391 0.420 0.783 1.000 0.733 CB 1.741 16 residues pruned to eliminate duplicates Z: 7 2.801 1.396 0.235 0.297 0.833 0.167 O 0.999 7 residues pruned to eliminate duplicates Z: 33 46.076 2.421 0.846 0.613 0.875 0.750 CB 1.870 33 residues pruned to eliminate duplicates Z: 46 44.929 2.350 0.594 0.614 0.933 0.689 CB 1.720 46 residues pruned to eliminate duplicates Z: 12 22.309 2.217 0.700 0.595 1.000 0.727 CA 1.630 12 residues pruned to eliminate duplicates Z: 6 7.947 1.821 0.426 0.519 1.000 0.400 CA 1.343 6 residues pruned to eliminate duplicates Z: 14 8.822 2.221 0.473 0.297 0.615 0.308 CB 1.526 14 residues pruned to eliminate duplicates Z: 43 36.238 2.197 0.718 0.628 0.929 0.571 CB 1.415 52 residues pruned to eliminate duplicates Z: 8 9.126 2.076 0.180 0.731 0.857 0.571 CA 1.335 8 residues pruned to eliminate duplicates Z: 15 10.969 2.026 0.413 0.327 0.857 0.571 CB 1.445 15 residues pruned to eliminate duplicates Z: 10 8.423 1.582 0.443 0.518 1.000 0.333 CB 1.208 17 residues pruned to eliminate duplicates Z: 12 8.997 2.055 0.565 0.191 0.818 0.455 CB 1.492 12 residues pruned to eliminate duplicates Z: 9 13.425 2.159 0.327 0.634 1.000 0.750 CA 1.462 9 residues pruned to eliminate duplicates Z: 9 5.401 1.669 0.824 0.514 0.875 0.750 CB 0.707 Z: 16 12.028 1.905 0.581 0.376 0.933 0.667 CA 1.261 16 residues pruned to eliminate duplicates Z: 91 61.752 2.280 0.689 0.565 0.956 0.578 CB 1.661 91 residues pruned to eliminate duplicates Z: 6 2.604 1.447 0.227 0.342 1.000 0.400 CA 0.779 Z: 26 18.576 1.918 0.528 0.462 0.920 0.440 CB 1.432 26 residues pruned to eliminate duplicates Z: 37 23.138 1.935 0.702 0.455 0.806 0.500 CB 1.522 37 residues pruned to eliminate duplicates Z: 8 7.819 1.880 0.878 0.698 0.857 0.286 CB 0.816 Z: 14 5.947 1.958 0.253 0.200 0.923 0.615 CB 1.040 Using tripeptides from previous cycle as seeds Z: 8 6.942 1.899 0.573 0.659 0.714 0.714 CA 1.061 8 residues pruned to eliminate duplicates Z: 36 19.967 2.077 0.439 0.431 0.914 0.600 CB 1.327 50 residues pruned to eliminate duplicates Z: 10 13.144 2.115 0.126 0.842 0.889 0.778 CA 1.542 10 residues pruned to eliminate duplicates Z: 10 13.534 2.053 0.364 0.785 1.000 0.889 CA 1.254 10 residues pruned to eliminate duplicates Z: 55 42.896 2.112 0.857 0.567 0.926 0.667 CB 1.506 55 residues pruned to eliminate duplicates Z: 17 19.799 2.029 0.612 0.522 1.000 0.562 CB 1.481 10 residues pruned to eliminate duplicates Z: 9 17.688 2.220 0.663 0.658 1.000 0.500 CB 1.463 9 residues pruned to eliminate duplicates Z: 13 22.611 2.220 0.597 0.648 1.000 0.750 CB 1.604 16 residues pruned to eliminate duplicates Z: 6 6.668 1.795 0.968 0.453 0.600 0.400 CB 1.476 6 residues pruned to eliminate duplicates Z: 57 44.934 2.321 0.630 0.523 0.946 0.554 CB 1.639 79 residues pruned to eliminate duplicates Z: 59 44.120 2.318 0.712 0.518 0.897 0.621 CB 1.599 59 residues pruned to eliminate duplicates Z: 49 51.631 2.318 0.763 0.611 0.938 0.604 CB 1.751 49 residues pruned to eliminate duplicates Z: 37 47.175 2.378 0.690 0.692 0.944 0.667 CB 1.738 37 residues pruned to eliminate duplicates Z: 37 33.165 2.070 0.785 0.561 0.944 0.556 CB 1.492 37 residues pruned to eliminate duplicates Z: 23 34.822 2.193 0.757 0.703 0.955 0.545 CA 1.678 23 residues pruned to eliminate duplicates Z: 22 33.836 2.227 0.822 0.724 0.905 0.619 CB 1.643 22 residues pruned to eliminate duplicates Z: 47 36.573 2.067 0.767 0.571 0.913 0.630 CB 1.510 47 residues pruned to eliminate duplicates Z: 20 37.301 2.326 0.787 0.788 0.947 0.579 CB 1.687 20 residues pruned to eliminate duplicates Z: 51 36.042 2.160 0.740 0.551 0.840 0.620 CB 1.536 51 residues pruned to eliminate duplicates Z: 31 37.135 2.195 0.815 0.651 0.933 0.633 CA 1.585 31 residues pruned to eliminate duplicates Z: 24 26.061 2.155 0.780 0.639 0.913 0.609 CB 1.362 24 residues pruned to eliminate duplicates Z: 36 33.842 2.099 0.692 0.597 0.971 0.714 CB 1.512 36 residues pruned to eliminate duplicates Z: 22 35.647 2.278 0.612 0.775 1.000 0.857 CA 1.661 22 residues pruned to eliminate duplicates Z: 31 40.670 2.222 0.804 0.651 0.967 0.733 CA 1.665 31 residues pruned to eliminate duplicates Z: 35 30.700 2.095 0.851 0.615 0.882 0.676 CB 1.381 35 residues pruned to eliminate duplicates Z: 21 35.415 2.280 0.872 0.693 0.950 0.700 CA 1.636 21 residues pruned to eliminate duplicates Z: 32 37.298 2.173 0.893 0.635 0.903 0.774 CA 1.588 32 residues pruned to eliminate duplicates Z: 21 34.434 2.281 0.806 0.744 0.950 0.850 CA 1.581 21 residues pruned to eliminate duplicates Z: 33 38.217 2.182 0.791 0.628 0.969 0.688 CB 1.582 33 residues pruned to eliminate duplicates Z: 17 32.098 2.343 0.779 0.692 1.000 0.688 CA 1.616 17 residues pruned to eliminate duplicates Z: 18 31.694 2.183 0.887 0.719 1.000 0.824 CA 1.531 18 residues pruned to eliminate duplicates Z: 53 59.370 2.288 0.898 0.651 0.923 0.692 CA 1.785 69 residues pruned to eliminate duplicates Z: 8 9.399 1.704 0.632 0.550 0.857 0.286 CB 1.418 8 residues pruned to eliminate duplicates Z: 41 41.964 2.206 0.693 0.581 0.950 0.650 CA 1.730 41 residues pruned to eliminate duplicates Z: 56 53.983 2.377 0.720 0.522 0.964 0.509 CB 1.808 56 residues pruned to eliminate duplicates Z: 6 7.844 1.684 0.172 0.778 1.000 0.400 CA 1.390 6 residues pruned to eliminate duplicates Z: 99 59.936 2.292 0.617 0.560 0.929 0.612 CB 1.659 99 residues pruned to eliminate duplicates Z: 97 64.185 2.279 0.709 0.561 0.969 0.510 CB 1.637 35 residues pruned to eliminate duplicates Z: 6 4.969 1.802 0.390 0.334 1.000 0.400 CB 1.065 6 residues pruned to eliminate duplicates Z: 36 52.478 2.346 0.743 0.708 0.971 0.743 CA 1.848 36 residues pruned to eliminate duplicates Z: 57 57.673 2.359 0.857 0.529 0.946 0.679 CB 1.807 56 residues pruned to eliminate duplicates Z: 6 3.735 1.564 0.621 0.401 0.800 0.400 CA 0.915 6 residues pruned to eliminate duplicates Z: 47 53.771 2.351 0.676 0.610 0.978 0.609 CB 1.852 47 residues pruned to eliminate duplicates Z: 37 43.292 2.282 0.621 0.647 0.944 0.611 CB 1.800 37 residues pruned to eliminate duplicates Z: 79 50.034 2.189 0.625 0.601 0.910 0.551 CB 1.590 79 residues pruned to eliminate duplicates Z: 39 50.417 2.247 0.877 0.621 0.974 0.658 CA 1.776 39 residues pruned to eliminate duplicates Z: 59 53.390 2.373 0.694 0.526 0.948 0.517 CB 1.793 59 residues pruned to eliminate duplicates Z: 38 47.533 2.272 0.790 0.643 0.946 0.649 CB 1.777 38 residues pruned to eliminate duplicates Z: 56 53.212 2.369 0.680 0.533 0.964 0.509 CB 1.811 56 residues pruned to eliminate duplicates Z: 36 51.637 2.330 0.723 0.676 1.000 0.686 CB 1.847 36 residues pruned to eliminate duplicates Z: 56 53.405 2.375 0.692 0.544 0.945 0.545 CB 1.816 56 residues pruned to eliminate duplicates Z: 56 52.255 2.353 0.723 0.523 0.927 0.582 CB 1.832 56 residues pruned to eliminate duplicates Z: 56 54.378 2.379 0.744 0.520 0.964 0.564 CB 1.798 56 residues pruned to eliminate duplicates Z: 57 56.028 2.359 0.805 0.522 0.964 0.554 CB 1.784 57 residues pruned to eliminate duplicates Z: 21 43.597 2.290 0.813 0.842 1.000 0.750 CB 1.750 21 residues pruned to eliminate duplicates Z: 37 48.965 2.299 0.781 0.674 0.944 0.639 CB 1.798 37 residues pruned to eliminate duplicates Z: 60 55.814 2.356 0.739 0.527 0.966 0.542 CB 1.787 60 residues pruned to eliminate duplicates Z: 37 49.394 2.289 0.894 0.675 0.917 0.528 CA 1.762 37 residues pruned to eliminate duplicates Z: 37 53.116 2.313 0.872 0.666 0.972 0.611 CB 1.804 38 residues pruned to eliminate duplicates Z: 21 48.029 2.323 0.954 0.848 1.000 0.750 CA 1.755 21 residues pruned to eliminate duplicates Z: 56 56.087 2.390 0.755 0.537 0.964 0.618 CB 1.803 56 residues pruned to eliminate duplicates Z: 21 42.155 2.314 0.839 0.809 1.000 0.350 CB 1.693 21 residues pruned to eliminate duplicates Z: 77 64.614 2.376 0.682 0.574 0.974 0.579 CB 1.774 77 residues pruned to eliminate duplicates Z: 57 55.467 2.348 0.785 0.529 0.946 0.518 CB 1.816 57 residues pruned to eliminate duplicates Z: 61 49.692 2.333 0.716 0.516 0.917 0.500 CB 1.722 61 residues pruned to eliminate duplicates Z: 56 52.772 2.308 0.722 0.563 0.964 0.582 CB 1.748 56 residues pruned to eliminate duplicates Z: 79 61.227 2.342 0.763 0.558 0.923 0.564 CB 1.719 79 residues pruned to eliminate duplicates Z: 58 50.704 2.325 0.730 0.500 0.965 0.544 CB 1.732 58 residues pruned to eliminate duplicates Z: 47 49.939 2.319 0.716 0.605 0.957 0.522 CB 1.750 47 residues pruned to eliminate duplicates Z: 45 60.526 2.383 0.913 0.653 0.955 0.591 CB 1.818 45 residues pruned to eliminate duplicates Z: 6 5.748 1.839 0.680 0.288 0.800 0.400 CA 1.321 Z: 6 3.776 2.275 0.190 0.155 0.600 0.200 CA 1.588 Z: 6 3.565 1.869 0.175 0.169 0.800 0.400 C 1.357 Z: 60 52.673 2.309 0.749 0.520 0.966 0.627 CB 1.724 78 residues pruned to eliminate duplicates Z: 56 56.400 2.383 0.793 0.536 0.964 0.582 CB 1.783 56 residues pruned to eliminate duplicates Z: 48 32.316 2.301 0.623 0.409 0.872 0.532 CB 1.591 48 residues pruned to eliminate duplicates Z: 105 71.402 2.310 0.760 0.579 0.952 0.625 CB 1.676 83 residues pruned to eliminate duplicates Z: 7 5.610 1.664 0.611 0.438 1.000 0.500 CA 0.911 7 residues pruned to eliminate duplicates Z: 42 33.123 2.235 0.465 0.638 0.927 0.512 CB 1.498 42 residues pruned to eliminate duplicates Z: 44 35.344 2.211 0.503 0.599 0.953 0.558 CB 1.547 44 residues pruned to eliminate duplicates Z: 19 27.983 2.253 0.591 0.687 0.889 0.500 CB 1.744 19 residues pruned to eliminate duplicates Z: 98 59.119 2.268 0.669 0.565 0.918 0.588 CB 1.623 98 residues pruned to eliminate duplicates Z: 44 41.854 2.202 0.744 0.615 0.977 0.488 CB 1.525 44 residues pruned to eliminate duplicates Z: 13 29.978 2.442 0.823 0.813 0.917 0.500 CB 1.615 13 residues pruned to eliminate duplicates Z: 52 29.865 2.135 0.649 0.447 0.863 0.490 CB 1.454 52 residues pruned to eliminate duplicates Z: 33 35.861 2.237 0.629 0.623 0.969 0.656 CB 1.599 33 residues pruned to eliminate duplicates Z: 39 23.793 2.060 0.544 0.554 0.868 0.579 CB 1.325 33 residues pruned to eliminate duplicates Z: 14 31.674 2.355 0.753 0.764 1.000 0.692 CB 1.683 14 residues pruned to eliminate duplicates Z: 33 30.143 2.217 0.458 0.636 0.938 0.719 CB 1.548 33 residues pruned to eliminate duplicates Z: 29 28.445 2.199 0.543 0.572 0.929 0.571 CB 1.592 29 residues pruned to eliminate duplicates Z: 34 33.685 2.219 0.511 0.647 0.970 0.667 CB 1.573 34 residues pruned to eliminate duplicates Z: 34 31.307 2.229 0.568 0.612 0.939 0.667 CB 1.493 34 residues pruned to eliminate duplicates Z: 82 59.255 2.362 0.650 0.568 0.914 0.568 CB 1.733 82 residues pruned to eliminate duplicates Z: 43 36.451 2.223 0.601 0.581 0.976 0.643 CB 1.498 49 residues pruned to eliminate duplicates Z: 15 23.866 2.335 0.490 0.775 0.929 0.786 CB 1.548 15 residues pruned to eliminate duplicates Z: 71 56.050 2.373 0.558 0.627 0.943 0.671 CB 1.704 71 residues pruned to eliminate duplicates Z: 49 51.128 2.386 0.690 0.615 0.938 0.667 CB 1.750 49 residues pruned to eliminate duplicates Z: 57 45.604 2.305 0.568 0.544 0.946 0.607 CB 1.707 57 residues pruned to eliminate duplicates Z: 32 44.327 2.332 0.787 0.629 0.968 0.710 CB 1.748 32 residues pruned to eliminate duplicates Z: 69 60.923 2.391 0.674 0.639 0.941 0.588 CB 1.722 69 residues pruned to eliminate duplicates Z: 58 43.857 2.296 0.583 0.530 0.947 0.649 CB 1.638 58 residues pruned to eliminate duplicates Z: 59 41.558 2.260 0.649 0.515 0.897 0.586 CB 1.610 59 residues pruned to eliminate duplicates Z: 41 48.307 2.300 0.776 0.623 0.950 0.650 CB 1.753 41 residues pruned to eliminate duplicates Z: 31 50.001 2.396 0.793 0.671 0.967 0.600 CB 1.878 31 residues pruned to eliminate duplicates Z: 57 42.762 2.302 0.595 0.519 0.911 0.643 CB 1.678 57 residues pruned to eliminate duplicates Z: 57 41.514 2.289 0.524 0.542 0.929 0.679 CB 1.645 57 residues pruned to eliminate duplicates Z: 57 37.549 2.282 0.491 0.510 0.893 0.661 CB 1.636 57 residues pruned to eliminate duplicates Z: 56 58.396 2.357 0.741 0.668 0.927 0.636 CB 1.772 56 residues pruned to eliminate duplicates Z: 81 55.017 2.265 0.621 0.590 0.950 0.725 CB 1.617 34 residues pruned to eliminate duplicates Z: 22 43.110 2.343 0.673 0.786 1.000 0.714 CA 1.866 22 residues pruned to eliminate duplicates Z: 44 34.402 2.224 0.498 0.514 0.930 0.535 CB 1.669 44 residues pruned to eliminate duplicates Z: 57 41.900 2.285 0.614 0.544 0.929 0.643 CB 1.566 48 residues pruned to eliminate duplicates Z: 20 40.147 2.399 0.506 0.864 1.000 0.895 CB 1.869 20 residues pruned to eliminate duplicates Z: 37 51.011 2.385 0.754 0.674 0.917 0.639 CB 1.888 37 residues pruned to eliminate duplicates Z: 20 41.080 2.395 0.478 0.882 1.000 0.789 CB 1.927 20 residues pruned to eliminate duplicates Z: 38 50.910 2.372 0.765 0.665 0.919 0.649 CB 1.868 38 residues pruned to eliminate duplicates Z: 79 52.468 2.290 0.680 0.555 0.923 0.641 CB 1.585 79 residues pruned to eliminate duplicates Z: 69 56.704 2.368 0.686 0.613 0.912 0.618 CB 1.698 69 residues pruned to eliminate duplicates Z: 29 57.062 2.387 0.918 0.811 0.964 0.750 CB 1.864 29 residues pruned to eliminate duplicates Z: 58 45.812 2.307 0.660 0.514 0.965 0.596 CB 1.620 58 residues pruned to eliminate duplicates Z: 21 40.858 2.353 0.516 0.883 1.000 0.850 CB 1.851 21 residues pruned to eliminate duplicates Z: 57 42.903 2.320 0.646 0.508 0.911 0.589 CB 1.636 57 residues pruned to eliminate duplicates Z: 58 46.233 2.328 0.712 0.538 0.930 0.632 CB 1.592 59 residues pruned to eliminate duplicates Z: 21 45.291 2.320 0.771 0.878 1.000 0.700 CB 1.788 21 residues pruned to eliminate duplicates Z: 58 48.684 2.326 0.699 0.522 0.965 0.649 CB 1.655 57 residues pruned to eliminate duplicates Z: 21 47.904 2.350 0.769 0.874 1.000 0.850 CB 1.876 21 residues pruned to eliminate duplicates Z: 38 57.508 2.388 0.831 0.667 0.973 0.703 CB 1.905 38 residues pruned to eliminate duplicates Z: 62 42.336 2.249 0.619 0.503 0.951 0.607 CB 1.560 62 residues pruned to eliminate duplicates Z: 56 48.309 2.292 0.730 0.547 0.945 0.673 CB 1.660 56 residues pruned to eliminate duplicates Z: 55 45.594 2.330 0.696 0.528 0.944 0.648 CB 1.617 55 residues pruned to eliminate duplicates Z: 50 48.539 2.334 0.799 0.584 0.898 0.612 CB 1.697 50 residues pruned to eliminate duplicates Z: 57 46.050 2.312 0.702 0.516 0.946 0.625 CB 1.626 57 residues pruned to eliminate duplicates Z: 10 17.228 2.197 0.535 0.637 1.000 0.444 CB 1.498 10 residues pruned to eliminate duplicates Z: 11 15.773 2.153 0.624 0.644 0.900 0.400 CB 1.385 11 residues pruned to eliminate duplicates Z: 12 12.612 2.012 0.428 0.526 1.000 0.455 CB 1.290 12 residues pruned to eliminate duplicates Z: 43 33.962 2.214 0.582 0.597 0.929 0.643 CB 1.469 43 residues pruned to eliminate duplicates Z: 10 16.969 2.226 0.459 0.667 1.000 0.667 CB 1.492 10 residues pruned to eliminate duplicates Z: 11 13.694 2.081 0.443 0.638 1.000 0.700 CB 1.267 11 residues pruned to eliminate duplicates Z: 11 13.062 2.072 0.470 0.617 1.000 0.700 CB 1.215 11 residues pruned to eliminate duplicates 177 residues left after pruning, divided into chains as follows: A: 7 B: 39 C: 110 D: 21 CC for partial structure against native data = 31.72 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.467, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1862 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 333 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 35.741 2.475 0.536 0.858 1.000 0.769 CB 1.919 B: 12 34.215 2.452 0.650 0.846 1.000 0.818 CB 1.895 12 residues pruned to eliminate duplicates C: 21 43.344 2.344 0.675 0.853 1.000 0.900 CB 1.825 14 residues pruned to eliminate duplicates D: 21 33.011 2.312 0.538 0.835 0.900 0.900 CB 1.728 E: 21 38.669 2.323 0.685 0.821 1.000 0.650 CB 1.673 21 residues pruned to eliminate duplicates F: 20 38.260 2.387 0.468 0.878 1.000 0.947 CB 1.818 20 residues pruned to eliminate duplicates G: 21 48.472 2.355 0.772 0.896 1.000 0.900 CB 1.861 21 residues pruned to eliminate duplicates H: 13 24.155 2.254 0.423 0.899 0.917 0.917 CB 1.695 I: 13 27.660 2.298 0.437 0.860 1.000 0.750 CB 1.778 13 residues pruned to eliminate duplicates J: 21 47.669 2.340 0.903 0.857 1.000 0.800 CB 1.764 21 residues pruned to eliminate duplicates K: 20 26.746 2.296 0.447 0.803 0.842 0.632 CA 1.684 20 residues pruned to eliminate duplicates L: 20 41.418 2.385 0.576 0.860 1.000 0.895 CB 1.859 20 residues pruned to eliminate duplicates M: 17 31.107 2.275 0.713 0.727 0.938 0.750 CB 1.735 13 residues pruned to eliminate duplicates N: 20 49.748 2.335 1.010 0.864 1.000 0.684 CB 1.782 21 residues pruned to eliminate duplicates O: 40 32.097 2.199 0.648 0.532 0.872 0.513 CB 1.577 P: 20 41.270 2.419 0.501 0.882 1.000 0.842 CB 1.886 20 residues pruned to eliminate duplicates Q: 21 38.782 2.329 0.538 0.882 1.000 0.800 CB 1.752 21 residues pruned to eliminate duplicates R: 20 44.378 2.391 0.681 0.880 1.000 0.842 CB 1.836 20 residues pruned to eliminate duplicates S: 16 30.861 2.222 0.628 0.806 1.000 0.733 CB 1.687 16 residues pruned to eliminate duplicates T: 20 36.800 2.391 0.423 0.862 1.000 0.842 CB 1.823 20 residues pruned to eliminate duplicates U: 20 39.302 2.364 0.509 0.861 1.000 0.842 CB 1.857 20 residues pruned to eliminate duplicates V: 21 42.673 2.344 0.636 0.896 1.000 0.900 CB 1.782 21 residues pruned to eliminate duplicates W: 14 13.711 2.183 0.278 0.821 0.846 0.462 CB 1.220 14 residues pruned to eliminate duplicates X: 16 15.776 2.057 0.353 0.802 0.867 0.400 CB 1.297 16 residues pruned to eliminate duplicates Y: 14 32.535 2.415 0.685 0.834 1.000 0.769 CB 1.662 15 residues pruned to eliminate duplicates Z: 41 39.348 2.204 0.767 0.598 0.900 0.575 CB 1.617 36 residues pruned to eliminate duplicates Z: 17 27.587 2.276 0.345 0.853 1.000 0.812 CA 1.665 17 residues pruned to eliminate duplicates Z: 59 39.548 2.293 0.554 0.499 0.914 0.638 CB 1.598 62 residues pruned to eliminate duplicates Z: 21 38.337 2.335 0.657 0.803 1.000 0.650 CB 1.700 21 residues pruned to eliminate duplicates Z: 28 22.591 1.968 0.803 0.539 0.852 0.593 CB 1.384 Z: 15 27.983 2.378 0.718 0.776 0.857 0.714 CB 1.675 15 residues pruned to eliminate duplicates Z: 44 33.616 2.054 0.759 0.606 0.884 0.558 CB 1.452 24 residues pruned to eliminate duplicates Z: 57 51.793 2.312 0.779 0.519 0.929 0.625 CB 1.778 20 residues pruned to eliminate duplicates Z: 8 11.041 2.017 0.674 0.605 0.857 0.571 CB 1.305 8 residues pruned to eliminate duplicates Z: 18 41.179 2.226 1.102 0.825 0.941 0.765 CB 1.712 18 residues pruned to eliminate duplicates Z: 21 38.464 2.342 0.541 0.838 1.000 0.850 CB 1.780 21 residues pruned to eliminate duplicates Z: 9 16.896 1.926 0.503 0.801 1.000 0.750 C 1.587 Z: 21 35.460 2.315 0.826 0.749 0.950 0.750 CA 1.581 21 residues pruned to eliminate duplicates Z: 17 34.336 2.288 0.522 0.861 1.000 0.875 CB 1.811 17 residues pruned to eliminate duplicates Z: 23 10.644 2.098 0.196 0.252 0.864 0.409 CB 1.391 20 residues pruned to eliminate duplicates Z: 20 46.658 2.371 0.799 0.846 1.000 1.000 CB 1.864 20 residues pruned to eliminate duplicates Z: 21 48.425 2.332 0.898 0.873 1.000 0.850 CB 1.781 21 residues pruned to eliminate duplicates Z: 53 30.345 2.187 0.481 0.502 0.885 0.538 CB 1.466 53 residues pruned to eliminate duplicates Z: 21 39.544 2.321 0.564 0.875 1.000 0.700 CB 1.771 21 residues pruned to eliminate duplicates Z: 20 43.660 2.399 0.799 0.852 0.947 0.526 CB 1.812 20 residues pruned to eliminate duplicates Z: 21 32.749 2.296 0.478 0.830 0.950 0.850 CB 1.709 21 residues pruned to eliminate duplicates Z: 41 44.997 2.284 0.737 0.640 0.875 0.750 CB 1.798 64 residues pruned to eliminate duplicates Z: 9 15.181 2.071 0.444 0.761 0.875 0.375 CA 1.627 9 residues pruned to eliminate duplicates Z: 60 46.813 2.311 0.611 0.486 0.949 0.542 CB 1.749 42 residues pruned to eliminate duplicates Z: 37 44.886 2.313 0.745 0.677 0.917 0.722 CB 1.718 37 residues pruned to eliminate duplicates Z: 16 24.811 2.158 0.606 0.784 1.000 0.600 CB 1.439 16 residues pruned to eliminate duplicates Z: 48 45.972 2.351 0.632 0.562 0.957 0.617 CB 1.719 48 residues pruned to eliminate duplicates Z: 56 48.262 2.347 0.723 0.530 0.909 0.600 CB 1.719 57 residues pruned to eliminate duplicates Z: 20 30.102 2.348 0.219 0.852 0.947 0.895 CB 1.884 20 residues pruned to eliminate duplicates Z: 36 43.987 2.285 0.757 0.667 0.943 0.743 CB 1.683 36 residues pruned to eliminate duplicates Z: 20 21.061 2.239 0.479 0.553 0.895 0.579 CB 1.548 9 residues pruned to eliminate duplicates Z: 16 34.331 2.367 0.650 0.819 1.000 0.800 CB 1.720 16 residues pruned to eliminate duplicates Z: 21 27.649 2.272 0.422 0.756 0.900 0.700 CB 1.694 21 residues pruned to eliminate duplicates Z: 17 47.686 2.251 0.980 0.930 1.000 0.750 CB 1.871 17 residues pruned to eliminate duplicates Z: 52 35.253 2.207 0.612 0.545 0.922 0.569 CB 1.441 52 residues pruned to eliminate duplicates Z: 11 15.691 1.908 0.475 0.855 1.000 0.800 CB 1.301 10 residues pruned to eliminate duplicates Z: 17 20.730 2.116 0.580 0.821 0.875 0.500 CB 1.341 17 residues pruned to eliminate duplicates Z: 21 42.023 2.313 0.750 0.871 1.000 0.800 CB 1.694 21 residues pruned to eliminate duplicates Z: 16 19.804 2.176 0.427 0.799 0.933 0.800 CB 1.358 16 residues pruned to eliminate duplicates Z: 15 9.257 1.860 0.435 0.520 0.857 0.429 CB 1.060 14 residues pruned to eliminate duplicates Z: 51 38.848 2.157 0.805 0.527 0.880 0.580 CB 1.562 51 residues pruned to eliminate duplicates Z: 18 40.713 2.193 0.919 0.910 1.000 0.824 CA 1.664 18 residues pruned to eliminate duplicates Z: 20 49.290 2.379 0.897 0.863 1.000 0.842 CB 1.839 20 residues pruned to eliminate duplicates Z: 35 30.674 2.233 0.624 0.593 0.912 0.706 CB 1.456 35 residues pruned to eliminate duplicates Z: 57 48.178 2.358 0.664 0.518 0.964 0.554 CB 1.672 57 residues pruned to eliminate duplicates Z: 8 15.730 1.923 0.959 0.844 1.000 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 46 50.664 2.307 0.880 0.629 0.911 0.644 CB 1.693 46 residues pruned to eliminate duplicates Z: 17 31.734 2.256 0.811 0.776 0.938 0.625 CB 1.624 17 residues pruned to eliminate duplicates Z: 57 47.439 2.338 0.647 0.533 0.946 0.643 CB 1.684 57 residues pruned to eliminate duplicates Z: 20 30.107 2.360 0.091 0.893 1.000 0.947 CA 1.926 20 residues pruned to eliminate duplicates Z: 17 46.218 2.208 1.109 0.922 1.000 0.375 CB 1.745 17 residues pruned to eliminate duplicates Z: 20 41.005 2.333 0.628 0.915 0.947 0.895 CB 1.847 20 residues pruned to eliminate duplicates Z: 16 28.842 2.312 0.666 0.806 0.933 0.400 CB 1.587 16 residues pruned to eliminate duplicates Z: 6 7.346 1.779 0.197 0.808 0.800 0.800 C 1.474 6 residues pruned to eliminate duplicates Z: 6 2.798 1.379 0.872 0.459 0.600 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 17 28.487 2.207 0.569 0.813 0.938 0.812 CB 1.671 17 residues pruned to eliminate duplicates Z: 20 52.311 2.388 0.986 0.862 1.000 0.684 CB 1.857 20 residues pruned to eliminate duplicates Z: 6 6.784 1.603 0.416 0.699 0.800 0.600 CA 1.393 7 residues pruned to eliminate duplicates Z: 57 46.089 2.343 0.573 0.519 0.946 0.554 CB 1.732 57 residues pruned to eliminate duplicates Z: 58 49.186 2.328 0.772 0.513 0.895 0.614 CB 1.744 58 residues pruned to eliminate duplicates Z: 12 5.350 2.115 0.067 0.162 0.818 0.364 CB 1.319 12 residues pruned to eliminate duplicates Z: 37 41.679 2.273 0.687 0.659 0.917 0.694 CB 1.704 37 residues pruned to eliminate duplicates Z: 17 15.012 2.221 0.302 0.752 0.750 0.375 CB 1.383 17 residues pruned to eliminate duplicates Z: 8 10.576 1.962 0.362 0.824 1.000 0.714 CA 1.129 8 residues pruned to eliminate duplicates Z: 24 17.466 2.190 0.436 0.415 0.783 0.522 CB 1.617 24 residues pruned to eliminate duplicates Z: 83 61.826 2.332 0.729 0.551 0.951 0.610 CB 1.694 84 residues pruned to eliminate duplicates Z: 19 33.397 2.111 0.858 0.799 1.000 0.778 CB 1.544 19 residues pruned to eliminate duplicates Z: 17 31.986 2.336 0.382 0.912 1.000 1.000 CB 1.754 17 residues pruned to eliminate duplicates Z: 19 43.770 2.335 0.924 0.860 1.000 0.500 CB 1.689 19 residues pruned to eliminate duplicates Z: 35 34.977 2.142 0.856 0.600 0.941 0.765 CB 1.457 35 residues pruned to eliminate duplicates Z: 37 49.840 2.272 0.954 0.664 0.917 0.528 CB 1.754 36 residues pruned to eliminate duplicates Z: 7 7.455 1.558 0.154 0.730 1.000 0.500 CA 1.376 7 residues pruned to eliminate duplicates Z: 21 47.526 2.338 0.990 0.863 0.950 0.900 CB 1.764 21 residues pruned to eliminate duplicates Z: 57 47.911 2.339 0.608 0.558 0.929 0.661 CB 1.733 57 residues pruned to eliminate duplicates Z: 18 18.464 2.048 0.562 0.743 0.882 0.647 CB 1.276 18 residues pruned to eliminate duplicates Z: 16 25.748 2.174 0.603 0.771 1.000 0.667 CA 1.500 16 residues pruned to eliminate duplicates Z: 22 21.880 2.040 0.705 0.511 0.857 0.476 CB 1.583 22 residues pruned to eliminate duplicates Z: 8 17.358 2.225 0.358 0.801 1.000 0.857 CA 1.669 8 residues pruned to eliminate duplicates Z: 6 13.772 2.017 0.788 0.874 1.000 0.800 CB 1.244 6 residues pruned to eliminate duplicates Z: 48 44.601 2.363 0.573 0.560 0.979 0.574 CB 1.687 48 residues pruned to eliminate duplicates Z: 23 12.866 2.032 0.465 0.332 0.818 0.500 CB 1.353 16 residues pruned to eliminate duplicates Z: 14 18.346 1.903 0.623 0.875 1.000 0.692 CB 1.198 14 residues pruned to eliminate duplicates Z: 40 35.595 2.287 0.582 0.582 0.923 0.692 CB 1.577 40 residues pruned to eliminate duplicates Z: 78 58.881 2.341 0.664 0.582 0.961 0.636 CB 1.657 78 residues pruned to eliminate duplicates Z: 97 65.097 2.327 0.707 0.552 0.948 0.615 CB 1.677 97 residues pruned to eliminate duplicates Z: 48 45.357 2.307 0.691 0.600 0.894 0.574 CB 1.725 48 residues pruned to eliminate duplicates Z: 8 14.657 2.078 0.433 0.841 1.000 0.571 CB 1.387 8 residues pruned to eliminate duplicates Z: 21 36.789 2.294 0.597 0.851 1.000 0.750 CB 1.663 21 residues pruned to eliminate duplicates Z: 11 12.023 2.030 0.524 0.467 0.800 0.400 CB 1.588 11 residues pruned to eliminate duplicates Z: 19 15.855 1.882 0.713 0.505 0.889 0.389 CB 1.297 9 residues pruned to eliminate duplicates Z: 17 35.146 2.320 0.739 0.752 1.000 0.750 CB 1.739 17 residues pruned to eliminate duplicates Z: 77 59.964 2.344 0.733 0.588 0.921 0.645 CB 1.690 77 residues pruned to eliminate duplicates Z: 12 18.870 2.238 0.680 0.797 0.818 0.636 CB 1.425 12 residues pruned to eliminate duplicates Z: 6 7.000 1.785 0.189 0.774 1.000 0.800 CA 1.157 6 residues pruned to eliminate duplicates Z: 54 41.074 2.300 0.657 0.476 0.962 0.509 CB 1.576 54 residues pruned to eliminate duplicates Z: 11 7.431 1.599 0.908 0.324 0.900 0.500 CB 1.039 11 residues pruned to eliminate duplicates Z: 16 23.288 2.088 0.733 0.778 0.933 0.667 CA 1.393 16 residues pruned to eliminate duplicates Z: 11 7.264 1.670 0.586 0.411 0.800 0.500 CB 1.191 11 residues pruned to eliminate duplicates Z: 58 43.981 2.327 0.553 0.520 0.930 0.579 CB 1.700 58 residues pruned to eliminate duplicates Z: 13 13.092 1.936 0.624 0.528 0.833 0.583 CB 1.403 13 residues pruned to eliminate duplicates Z: 20 40.432 2.362 0.516 0.856 1.000 0.842 CB 1.911 20 residues pruned to eliminate duplicates Z: 56 52.895 2.341 0.777 0.559 0.927 0.600 CB 1.746 57 residues pruned to eliminate duplicates Z: 12 21.584 2.189 0.525 0.898 1.000 0.909 CB 1.395 12 residues pruned to eliminate duplicates Z: 27 45.515 2.342 0.619 0.746 1.000 0.654 CB 1.889 27 residues pruned to eliminate duplicates Z: 9 17.929 2.115 0.399 0.844 1.000 0.750 CB 1.594 10 residues pruned to eliminate duplicates Z: 42 42.524 2.312 0.646 0.650 0.951 0.732 CB 1.595 42 residues pruned to eliminate duplicates Z: 9 21.624 2.131 0.690 0.882 1.000 0.750 CB 1.537 9 residues pruned to eliminate duplicates Z: 22 17.611 1.919 0.729 0.455 0.905 0.476 CB 1.341 22 residues pruned to eliminate duplicates Z: 27 32.339 2.298 0.630 0.643 0.885 0.692 CB 1.674 27 residues pruned to eliminate duplicates Z: 48 38.920 2.289 0.545 0.574 0.936 0.660 CB 1.596 48 residues pruned to eliminate duplicates Z: 9 16.080 2.207 0.558 0.650 1.000 0.750 CA 1.438 9 residues pruned to eliminate duplicates Z: 24 23.004 2.156 0.763 0.466 0.826 0.652 CB 1.581 24 residues pruned to eliminate duplicates Z: 13 26.566 2.221 0.889 0.783 1.000 0.667 CB 1.425 13 residues pruned to eliminate duplicates Z: 37 50.594 2.354 0.694 0.702 0.944 0.722 CA 1.863 37 residues pruned to eliminate duplicates Z: 6 10.159 1.759 0.299 0.795 1.000 0.600 C 1.535 7 residues pruned to eliminate duplicates Z: 6 5.550 1.665 0.400 0.741 1.000 0.800 CB 0.858 6 residues pruned to eliminate duplicates Z: 8 5.623 1.717 0.186 0.757 0.571 0.429 CB 1.453 8 residues pruned to eliminate duplicates Z: 34 29.273 2.223 0.548 0.593 0.848 0.606 CB 1.597 61 residues pruned to eliminate duplicates Z: 21 12.481 2.253 0.148 0.233 0.900 0.350 CB 1.634 21 residues pruned to eliminate duplicates Z: 51 32.694 2.133 0.695 0.503 0.880 0.640 CB 1.449 51 residues pruned to eliminate duplicates Z: 17 12.273 1.763 0.783 0.542 0.812 0.438 CB 1.153 17 residues pruned to eliminate duplicates Z: 6 3.902 1.656 1.092 0.320 0.600 0.400 CB 1.024 Z: 35 31.230 2.128 0.718 0.620 0.912 0.618 CB 1.434 35 residues pruned to eliminate duplicates Z: 52 53.061 2.368 0.780 0.586 0.922 0.608 CB 1.762 52 residues pruned to eliminate duplicates Z: 20 19.147 2.346 0.553 0.279 0.895 0.316 CB 1.729 20 residues pruned to eliminate duplicates Z: 16 24.982 2.199 0.685 0.600 0.933 0.733 CA 1.695 16 residues pruned to eliminate duplicates Z: 26 36.878 2.214 0.855 0.605 0.960 0.600 CB 1.692 26 residues pruned to eliminate duplicates Z: 47 36.990 2.197 0.697 0.590 0.913 0.609 CB 1.470 47 residues pruned to eliminate duplicates Z: 11 10.608 1.981 0.439 0.539 0.900 0.600 CA 1.259 11 residues pruned to eliminate duplicates Z: 34 37.922 2.207 0.666 0.679 0.970 0.727 CB 1.570 34 residues pruned to eliminate duplicates Z: 15 29.303 2.264 0.388 0.855 1.000 0.857 CA 1.839 15 residues pruned to eliminate duplicates Z: 8 5.650 1.845 0.342 0.289 0.857 0.714 CB 1.275 8 residues pruned to eliminate duplicates Z: 42 36.569 2.267 0.615 0.617 0.878 0.488 CB 1.590 42 residues pruned to eliminate duplicates Z: 61 30.211 2.212 0.389 0.407 0.883 0.567 CB 1.584 67 residues pruned to eliminate duplicates Z: 10 9.524 2.072 0.542 0.370 0.889 0.444 CB 1.285 10 residues pruned to eliminate duplicates Z: 18 23.677 2.158 0.703 0.501 0.941 0.647 CA 1.659 18 residues pruned to eliminate duplicates Z: 19 39.963 2.362 0.535 0.886 1.000 1.000 CB 1.875 19 residues pruned to eliminate duplicates Z: 17 8.980 1.646 0.408 0.440 0.875 0.312 CB 1.177 17 residues pruned to eliminate duplicates Z: 6 2.259 1.150 -0.017 0.574 1.000 0.600 N 0.832 Z: 53 48.538 2.261 0.736 0.601 0.942 0.673 CB 1.653 53 residues pruned to eliminate duplicates Z: 6 2.445 1.723 -0.032 0.538 0.600 0.600 CB 1.053 Z: 43 35.068 2.293 0.598 0.602 0.881 0.619 CB 1.521 43 residues pruned to eliminate duplicates Z: 6 5.796 1.682 0.344 0.334 1.000 0.400 O 1.375 Z: 22 15.388 1.975 0.534 0.489 0.905 0.714 CB 1.238 Z: 47 54.989 2.376 0.832 0.632 0.935 0.652 CB 1.759 53 residues pruned to eliminate duplicates Z: 34 37.682 2.102 0.952 0.644 0.970 0.727 CB 1.440 34 residues pruned to eliminate duplicates Z: 11 23.971 2.278 0.297 0.891 1.000 0.800 CA 1.843 11 residues pruned to eliminate duplicates Z: 62 52.943 2.325 0.808 0.541 0.918 0.607 CB 1.688 61 residues pruned to eliminate duplicates Z: 8 14.526 2.218 0.559 0.843 1.000 0.714 CB 1.182 10 residues pruned to eliminate duplicates Z: 10 5.165 1.741 0.363 0.460 0.667 0.556 CB 1.134 10 residues pruned to eliminate duplicates Z: 16 23.154 2.042 0.774 0.799 0.933 0.800 CA 1.362 16 residues pruned to eliminate duplicates Z: 7 10.184 1.775 0.376 0.804 1.000 0.667 CA 1.306 7 residues pruned to eliminate duplicates Z: 33 23.761 2.003 0.738 0.581 0.812 0.438 CB 1.374 33 residues pruned to eliminate duplicates Z: 46 54.951 2.306 0.891 0.646 0.933 0.667 CB 1.757 46 residues pruned to eliminate duplicates Z: 34 48.497 2.310 0.832 0.698 0.939 0.667 CB 1.773 34 residues pruned to eliminate duplicates Z: 8 21.085 2.142 0.606 0.898 1.000 1.000 CB 1.657 7 residues pruned to eliminate duplicates Z: 14 20.809 2.123 0.504 0.796 0.923 0.692 CA 1.511 14 residues pruned to eliminate duplicates Z: 11 9.817 1.719 0.835 0.504 0.900 0.600 CA 1.089 11 residues pruned to eliminate duplicates Z: 88 62.074 2.268 0.794 0.583 0.931 0.563 CB 1.622 50 residues pruned to eliminate duplicates Z: 8 3.236 1.310 0.135 0.434 1.000 0.429 N 0.881 Z: 6 4.542 1.570 0.894 0.493 0.800 0.400 CA 0.860 Z: 21 39.746 2.277 0.702 0.861 1.000 0.600 CB 1.686 21 residues pruned to eliminate duplicates Z: 78 56.193 2.344 0.611 0.593 0.935 0.610 CB 1.659 78 residues pruned to eliminate duplicates Z: 39 32.261 2.241 0.583 0.563 0.895 0.500 CB 1.551 39 residues pruned to eliminate duplicates Z: 21 44.524 2.274 0.900 0.873 1.000 0.750 CB 1.678 21 residues pruned to eliminate duplicates Z: 57 34.396 2.015 0.686 0.571 0.929 0.679 CB 1.361 57 residues pruned to eliminate duplicates Z: 14 18.545 1.985 0.588 0.798 1.000 0.615 CB 1.257 14 residues pruned to eliminate duplicates Z: 22 13.092 2.126 0.465 0.283 0.857 0.571 CB 1.367 22 residues pruned to eliminate duplicates Z: 12 13.674 2.161 0.595 0.270 0.909 0.455 CB 1.709 12 residues pruned to eliminate duplicates Z: 18 24.683 2.153 0.710 0.555 0.941 0.647 CB 1.637 18 residues pruned to eliminate duplicates Z: 10 10.097 1.850 0.480 0.558 1.000 0.667 CB 1.162 10 residues pruned to eliminate duplicates Z: 6 6.746 1.722 0.009 0.783 1.000 0.800 CA 1.353 6 residues pruned to eliminate duplicates Z: 38 38.794 2.279 0.658 0.595 0.946 0.703 CB 1.629 38 residues pruned to eliminate duplicates Z: 14 13.699 2.017 0.604 0.456 0.923 0.615 CB 1.330 Z: 9 3.889 1.427 0.267 0.371 0.750 0.375 CA 1.165 Z: 15 7.524 2.132 0.215 0.199 0.857 0.571 CB 1.295 15 residues pruned to eliminate duplicates Z: 34 33.657 2.126 0.714 0.619 0.939 0.606 CB 1.530 34 residues pruned to eliminate duplicates Z: 6 9.003 1.675 0.717 0.615 1.000 0.800 CB 1.256 6 residues pruned to eliminate duplicates Z: 18 27.032 2.237 0.432 0.776 1.000 0.765 CB 1.603 18 residues pruned to eliminate duplicates Z: 23 14.510 1.844 0.633 0.472 0.818 0.500 CA 1.291 23 residues pruned to eliminate duplicates Z: 10 3.936 2.046 -0.169 0.180 0.889 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 16 23.025 2.134 0.759 0.831 0.867 0.467 CB 1.373 16 residues pruned to eliminate duplicates Z: 11 11.435 2.014 0.582 0.457 0.800 0.600 CA 1.483 11 residues pruned to eliminate duplicates Z: 6 5.062 1.658 0.301 0.460 0.800 0.200 C 1.366 6 residues pruned to eliminate duplicates 6 0.957 1.067 0.491 0.507 0.800 0.400 CB 0.334 ? Z: 9 10.608 1.945 0.359 0.577 1.000 0.750 CA 1.318 9 residues pruned to eliminate duplicates Z: 22 29.429 2.173 0.812 0.794 0.857 0.619 CB 1.470 22 residues pruned to eliminate duplicates Z: 14 8.380 2.234 0.253 0.188 0.846 0.538 CB 1.427 14 residues pruned to eliminate duplicates Z: 16 24.424 2.229 0.565 0.816 1.000 0.800 CB 1.374 16 residues pruned to eliminate duplicates 6 0.146 1.324 -0.225 0.435 1.000 0.600 CB 0.068 ? Z: 52 37.792 2.187 0.744 0.539 0.843 0.627 CB 1.584 52 residues pruned to eliminate duplicates Z: 20 24.209 2.217 0.723 0.594 0.947 0.684 CB 1.403 20 residues pruned to eliminate duplicates Z: 57 48.641 2.321 0.666 0.542 0.946 0.661 CB 1.705 57 residues pruned to eliminate duplicates Z: 22 22.012 2.093 0.646 0.511 0.905 0.667 CA 1.524 22 residues pruned to eliminate duplicates Z: 29 23.709 2.106 0.631 0.469 0.893 0.464 CB 1.508 29 residues pruned to eliminate duplicates Z: 30 45.019 2.247 0.920 0.644 0.966 0.552 CB 1.755 30 residues pruned to eliminate duplicates Z: 52 34.040 2.254 0.532 0.523 0.882 0.549 CB 1.529 66 residues pruned to eliminate duplicates Z: 47 28.391 2.214 0.427 0.438 0.913 0.696 CB 1.547 47 residues pruned to eliminate duplicates Z: 13 33.042 2.317 0.798 0.776 1.000 0.833 CB 1.794 13 residues pruned to eliminate duplicates Z: 7 3.324 1.408 0.593 0.448 0.667 0.500 CB 0.957 Z: 83 57.767 2.328 0.643 0.546 0.951 0.524 CB 1.677 83 residues pruned to eliminate duplicates Z: 12 19.335 2.318 0.490 0.554 1.000 0.636 CB 1.602 12 residues pruned to eliminate duplicates Z: 23 28.072 2.094 0.691 0.653 1.000 0.727 CB 1.465 23 residues pruned to eliminate duplicates Z: 38 37.526 2.224 0.778 0.612 0.946 0.676 CB 1.483 38 residues pruned to eliminate duplicates Z: 17 11.608 2.193 0.274 0.183 0.938 0.375 CB 1.621 17 residues pruned to eliminate duplicates Z: 11 3.853 1.414 0.317 0.279 0.800 0.600 CB 1.049 11 residues pruned to eliminate duplicates Z: 12 10.546 1.889 0.268 0.627 1.000 0.636 CB 1.178 12 residues pruned to eliminate duplicates Z: 15 20.365 2.128 0.527 0.638 1.000 0.643 CB 1.471 15 residues pruned to eliminate duplicates Z: 34 15.786 1.805 0.680 0.434 0.848 0.545 CB 1.143 34 residues pruned to eliminate duplicates Z: 35 31.001 2.296 0.648 0.470 0.912 0.618 CB 1.589 35 residues pruned to eliminate duplicates Z: 10 13.039 2.053 0.506 0.719 0.889 0.778 CA 1.297 10 residues pruned to eliminate duplicates Z: 7 2.315 1.342 -0.008 0.492 0.667 0.500 CB 1.074 Using tripeptides from previous cycle as seeds Z: 23 36.595 2.213 0.706 0.775 0.955 0.773 CB 1.698 23 residues pruned to eliminate duplicates Z: 80 57.197 2.316 0.604 0.544 0.949 0.620 CB 1.748 80 residues pruned to eliminate duplicates Z: 43 36.090 2.337 0.526 0.460 0.952 0.571 CB 1.708 43 residues pruned to eliminate duplicates Z: 60 42.442 2.325 0.539 0.501 0.932 0.576 CB 1.655 60 residues pruned to eliminate duplicates Z: 58 44.945 2.337 0.602 0.514 0.930 0.614 CB 1.687 58 residues pruned to eliminate duplicates Z: 103 71.678 2.347 0.714 0.584 0.961 0.637 CB 1.693 103 residues pruned to eliminate duplicates Z: 58 66.989 2.380 0.833 0.682 0.947 0.649 CB 1.816 58 residues pruned to eliminate duplicates Z: 42 37.995 2.352 0.645 0.490 0.927 0.659 CB 1.671 42 residues pruned to eliminate duplicates Z: 37 48.266 2.388 0.771 0.652 0.889 0.639 CB 1.857 37 residues pruned to eliminate duplicates Z: 57 44.358 2.333 0.661 0.518 0.893 0.661 CB 1.682 57 residues pruned to eliminate duplicates Z: 57 48.940 2.356 0.687 0.518 0.946 0.625 CB 1.707 57 residues pruned to eliminate duplicates Z: 18 37.094 2.355 0.601 0.873 0.941 0.882 CB 1.846 18 residues pruned to eliminate duplicates Z: 57 43.068 2.337 0.575 0.504 0.946 0.607 CB 1.645 57 residues pruned to eliminate duplicates Z: 58 45.589 2.335 0.633 0.522 0.947 0.649 CB 1.635 58 residues pruned to eliminate duplicates Z: 48 45.994 2.360 0.642 0.557 0.957 0.660 CB 1.711 48 residues pruned to eliminate duplicates Z: 57 45.121 2.354 0.670 0.494 0.911 0.625 CB 1.695 57 residues pruned to eliminate duplicates Z: 57 49.506 2.320 0.745 0.560 0.911 0.554 CB 1.693 57 residues pruned to eliminate duplicates Z: 48 55.157 2.412 0.793 0.586 0.979 0.617 CB 1.750 48 residues pruned to eliminate duplicates Z: 62 45.931 2.303 0.604 0.508 0.951 0.623 CB 1.661 62 residues pruned to eliminate duplicates Z: 79 48.453 2.303 0.640 0.525 0.910 0.590 CB 1.556 79 residues pruned to eliminate duplicates Z: 77 57.202 2.380 0.686 0.562 0.908 0.645 CB 1.696 77 residues pruned to eliminate duplicates Z: 56 48.202 2.366 0.665 0.536 0.945 0.618 CB 1.684 56 residues pruned to eliminate duplicates Z: 57 43.459 2.355 0.561 0.520 0.911 0.571 CB 1.701 57 residues pruned to eliminate duplicates Z: 57 45.870 2.349 0.639 0.505 0.929 0.554 CB 1.706 57 residues pruned to eliminate duplicates Z: 59 46.620 2.341 0.635 0.510 0.948 0.586 CB 1.670 59 residues pruned to eliminate duplicates Z: 57 45.118 2.337 0.687 0.510 0.929 0.571 CB 1.630 57 residues pruned to eliminate duplicates Z: 61 46.115 2.335 0.687 0.496 0.883 0.600 CB 1.718 61 residues pruned to eliminate duplicates Z: 25 11.996 2.154 0.286 0.215 0.875 0.458 CB 1.412 25 residues pruned to eliminate duplicates Z: 15 6.580 2.143 0.116 0.125 0.857 0.571 CB 1.372 15 residues pruned to eliminate duplicates Z: 19 7.735 1.987 0.109 0.316 0.833 0.611 CB 1.217 19 residues pruned to eliminate duplicates Z: 60 46.179 2.336 0.594 0.517 0.932 0.610 CB 1.702 60 residues pruned to eliminate duplicates Z: 60 45.640 2.322 0.614 0.510 0.932 0.644 CB 1.683 60 residues pruned to eliminate duplicates Z: 16 5.530 2.068 0.003 0.189 0.867 0.600 CB 1.153 16 residues pruned to eliminate duplicates Z: 59 41.259 2.310 0.544 0.529 0.897 0.638 CB 1.646 59 residues pruned to eliminate duplicates Z: 20 9.847 2.178 0.192 0.238 0.895 0.684 CB 1.317 20 residues pruned to eliminate duplicates Z: 57 49.407 2.375 0.679 0.535 0.929 0.625 CB 1.723 57 residues pruned to eliminate duplicates Z: 56 52.307 2.394 0.748 0.540 0.945 0.691 CB 1.714 56 residues pruned to eliminate duplicates Z: 35 56.648 2.366 0.880 0.717 0.971 0.853 CB 1.848 35 residues pruned to eliminate duplicates Z: 56 47.380 2.304 0.629 0.550 0.927 0.564 CB 1.748 56 residues pruned to eliminate duplicates Z: 56 56.010 2.371 0.774 0.541 0.964 0.582 CB 1.790 56 residues pruned to eliminate duplicates Z: 98 64.658 2.318 0.736 0.546 0.918 0.515 CB 1.700 98 residues pruned to eliminate duplicates Z: 58 48.380 2.336 0.661 0.524 0.930 0.561 CB 1.735 58 residues pruned to eliminate duplicates Z: 47 40.520 2.353 0.559 0.468 0.913 0.543 CB 1.843 47 residues pruned to eliminate duplicates Z: 99 64.792 2.308 0.697 0.563 0.949 0.582 CB 1.657 99 residues pruned to eliminate duplicates Z: 56 54.797 2.351 0.741 0.533 0.945 0.600 CB 1.848 56 residues pruned to eliminate duplicates Z: 33 48.097 2.374 0.758 0.671 0.938 0.688 CA 1.855 33 residues pruned to eliminate duplicates Z: 56 53.081 2.382 0.762 0.520 0.945 0.655 CB 1.768 56 residues pruned to eliminate duplicates Z: 57 53.261 2.353 0.783 0.515 0.946 0.571 CB 1.766 57 residues pruned to eliminate duplicates Z: 38 49.499 2.290 0.925 0.652 0.946 0.622 CB 1.694 38 residues pruned to eliminate duplicates Z: 100 61.779 2.321 0.673 0.541 0.919 0.505 CB 1.671 100 residues pruned to eliminate duplicates Z: 94 60.705 2.288 0.770 0.511 0.935 0.484 CB 1.643 94 residues pruned to eliminate duplicates Z: 36 56.442 2.349 0.914 0.687 0.971 0.600 CB 1.840 36 residues pruned to eliminate duplicates Z: 100 63.121 2.308 0.689 0.545 0.939 0.576 CB 1.657 100 residues pruned to eliminate duplicates Z: 56 46.092 2.356 0.683 0.509 0.891 0.582 CB 1.743 56 residues pruned to eliminate duplicates Z: 35 49.390 2.348 0.904 0.655 0.912 0.647 CB 1.798 35 residues pruned to eliminate duplicates Z: 39 51.467 2.259 0.916 0.662 0.947 0.579 CB 1.753 39 residues pruned to eliminate duplicates Z: 36 48.259 2.315 0.793 0.655 0.971 0.571 CB 1.752 36 residues pruned to eliminate duplicates Z: 61 49.426 2.343 0.743 0.503 0.900 0.567 CB 1.731 61 residues pruned to eliminate duplicates Z: 36 54.311 2.314 0.972 0.697 0.943 0.714 CB 1.783 36 residues pruned to eliminate duplicates Z: 42 56.807 2.373 0.899 0.606 0.976 0.634 CB 1.825 42 residues pruned to eliminate duplicates Z: 101 65.857 2.352 0.679 0.555 0.940 0.600 CB 1.682 101 residues pruned to eliminate duplicates Z: 99 62.823 2.312 0.744 0.546 0.918 0.551 CB 1.639 99 residues pruned to eliminate duplicates Z: 49 53.634 2.304 0.808 0.602 0.958 0.500 CB 1.759 49 residues pruned to eliminate duplicates Z: 97 67.367 2.349 0.719 0.565 0.958 0.594 CB 1.668 97 residues pruned to eliminate duplicates Z: 57 56.220 2.355 0.837 0.513 0.964 0.482 CB 1.777 57 residues pruned to eliminate duplicates Z: 44 42.546 2.378 0.706 0.511 0.884 0.488 CB 1.789 44 residues pruned to eliminate duplicates Z: 58 53.025 2.320 0.814 0.509 0.947 0.579 CB 1.746 58 residues pruned to eliminate duplicates Z: 98 69.626 2.346 0.754 0.575 0.959 0.588 CB 1.667 98 residues pruned to eliminate duplicates Z: 16 14.083 2.252 0.374 0.297 0.933 0.467 CB 1.581 16 residues pruned to eliminate duplicates Z: 120 74.261 2.332 0.700 0.568 0.933 0.529 CB 1.723 114 residues pruned to eliminate duplicates Z: 6 5.825 2.026 0.153 0.357 1.000 0.800 CB 1.301 Z: 6 3.403 1.556 0.606 0.368 1.000 0.800 CA 0.702 6 residues pruned to eliminate duplicates Z: 97 63.830 2.345 0.705 0.570 0.896 0.562 CB 1.700 97 residues pruned to eliminate duplicates Z: 98 63.989 2.349 0.671 0.563 0.928 0.485 CB 1.679 72 residues pruned to eliminate duplicates Z: 19 30.268 2.329 0.639 0.708 0.889 0.778 CB 1.741 19 residues pruned to eliminate duplicates Z: 45 34.043 2.255 0.548 0.602 0.886 0.500 CB 1.505 45 residues pruned to eliminate duplicates Z: 42 38.235 2.297 0.626 0.616 0.902 0.659 CB 1.587 42 residues pruned to eliminate duplicates Z: 63 47.681 2.228 0.645 0.582 0.935 0.645 CB 1.632 63 residues pruned to eliminate duplicates Z: 35 35.912 2.241 0.790 0.612 0.912 0.559 CB 1.515 35 residues pruned to eliminate duplicates Z: 22 38.445 2.341 0.638 0.790 0.952 0.571 CB 1.780 22 residues pruned to eliminate duplicates Z: 41 40.631 2.306 0.702 0.623 0.900 0.525 CB 1.620 41 residues pruned to eliminate duplicates Z: 45 36.693 2.296 0.549 0.604 0.886 0.523 CB 1.589 45 residues pruned to eliminate duplicates Z: 42 40.890 2.329 0.609 0.613 0.927 0.585 CB 1.651 42 residues pruned to eliminate duplicates Z: 20 37.823 2.413 0.609 0.769 1.000 0.684 CB 1.761 20 residues pruned to eliminate duplicates Z: 79 61.931 2.328 0.724 0.575 0.949 0.628 CB 1.713 79 residues pruned to eliminate duplicates Z: 51 42.798 2.345 0.637 0.535 0.940 0.580 CB 1.620 51 residues pruned to eliminate duplicates Z: 100 62.205 2.290 0.683 0.560 0.929 0.626 CB 1.647 100 residues pruned to eliminate duplicates Z: 98 65.658 2.329 0.694 0.582 0.928 0.619 CB 1.682 98 residues pruned to eliminate duplicates Z: 80 61.883 2.368 0.727 0.557 0.937 0.633 CB 1.720 80 residues pruned to eliminate duplicates Z: 132 82.398 2.366 0.731 0.571 0.954 0.634 CB 1.721 132 residues pruned to eliminate duplicates Z: 60 42.850 2.277 0.534 0.530 0.949 0.576 CB 1.633 60 residues pruned to eliminate duplicates Z: 57 47.566 2.363 0.627 0.525 0.946 0.679 CB 1.704 57 residues pruned to eliminate duplicates Z: 41 51.852 2.297 0.855 0.643 0.925 0.725 CA 1.819 41 residues pruned to eliminate duplicates Z: 71 50.653 2.286 0.723 0.552 0.886 0.629 CB 1.649 71 residues pruned to eliminate duplicates Z: 25 30.228 2.200 0.807 0.476 0.958 0.500 CA 1.659 25 residues pruned to eliminate duplicates Z: 30 43.045 2.398 0.669 0.679 0.931 0.724 CB 1.819 30 residues pruned to eliminate duplicates Z: 43 41.520 2.198 0.685 0.573 0.952 0.571 CB 1.693 43 residues pruned to eliminate duplicates Z: 57 38.222 2.309 0.518 0.467 0.946 0.589 CB 1.592 57 residues pruned to eliminate duplicates Z: 28 23.390 2.011 0.781 0.478 0.889 0.593 CB 1.447 28 residues pruned to eliminate duplicates Z: 37 47.004 2.383 0.662 0.670 0.917 0.694 CA 1.844 37 residues pruned to eliminate duplicates Z: 23 27.100 2.224 0.649 0.506 0.909 0.500 CA 1.722 23 residues pruned to eliminate duplicates Z: 38 51.591 2.333 0.684 0.676 1.000 0.757 CB 1.836 38 residues pruned to eliminate duplicates Z: 38 46.103 2.327 0.715 0.621 0.919 0.595 CB 1.844 38 residues pruned to eliminate duplicates Z: 31 31.022 2.185 0.778 0.598 0.900 0.567 CB 1.474 31 residues pruned to eliminate duplicates Z: 39 37.095 2.225 0.702 0.607 0.947 0.658 CB 1.514 39 residues pruned to eliminate duplicates Z: 39 33.445 2.213 0.711 0.543 0.868 0.632 CB 1.582 39 residues pruned to eliminate duplicates Z: 24 32.458 2.204 0.770 0.718 0.957 0.696 CB 1.490 24 residues pruned to eliminate duplicates Z: 34 36.478 2.170 0.812 0.647 0.909 0.758 CB 1.549 34 residues pruned to eliminate duplicates Z: 23 35.729 2.217 0.844 0.692 1.000 0.727 CB 1.563 23 residues pruned to eliminate duplicates Z: 29 28.496 2.202 0.693 0.655 0.857 0.607 CB 1.459 29 residues pruned to eliminate duplicates Z: 24 29.951 2.164 0.890 0.696 0.913 0.696 CB 1.398 24 residues pruned to eliminate duplicates Z: 28 26.211 2.060 0.486 0.626 0.963 0.593 CB 1.519 28 residues pruned to eliminate duplicates Z: 35 35.069 2.164 0.803 0.613 0.941 0.735 CB 1.471 35 residues pruned to eliminate duplicates Z: 26 31.142 2.110 0.764 0.651 1.000 0.600 CB 1.453 26 residues pruned to eliminate duplicates Z: 30 27.744 2.194 0.590 0.556 0.897 0.448 CB 1.561 30 residues pruned to eliminate duplicates Z: 24 31.227 2.246 0.674 0.688 0.957 0.522 CB 1.524 24 residues pruned to eliminate duplicates Z: 25 34.916 2.175 0.763 0.720 1.000 0.708 CA 1.523 25 residues pruned to eliminate duplicates Z: 24 32.348 2.208 0.832 0.671 0.957 0.609 CB 1.488 24 residues pruned to eliminate duplicates Z: 25 31.120 2.174 0.839 0.657 0.958 0.792 CB 1.433 25 residues pruned to eliminate duplicates Z: 22 34.321 2.282 0.760 0.753 0.952 0.714 CA 1.563 22 residues pruned to eliminate duplicates Z: 33 39.113 2.170 0.834 0.674 0.969 0.750 CB 1.527 33 residues pruned to eliminate duplicates Z: 17 32.467 2.239 0.994 0.733 0.938 0.875 CA 1.572 17 residues pruned to eliminate duplicates Z: 19 31.181 2.287 0.788 0.610 1.000 0.611 CA 1.620 19 residues pruned to eliminate duplicates Z: 96 55.462 2.250 0.690 0.488 0.884 0.579 CB 1.713 96 residues pruned to eliminate duplicates Z: 39 43.309 2.263 0.801 0.647 0.868 0.658 CA 1.731 39 residues pruned to eliminate duplicates Z: 55 56.826 2.298 0.860 0.653 0.907 0.667 CA 1.728 55 residues pruned to eliminate duplicates Z: 37 50.531 2.320 0.862 0.657 0.944 0.694 CB 1.783 37 residues pruned to eliminate duplicates Z: 55 51.142 2.381 0.614 0.554 0.926 0.648 CB 1.856 55 residues pruned to eliminate duplicates Z: 61 51.900 2.291 0.790 0.533 0.900 0.583 CB 1.757 61 residues pruned to eliminate duplicates Z: 57 56.531 2.360 0.795 0.534 0.946 0.607 CB 1.823 57 residues pruned to eliminate duplicates Z: 103 66.747 2.327 0.721 0.559 0.922 0.539 CB 1.690 103 residues pruned to eliminate duplicates Z: 98 64.359 2.338 0.682 0.549 0.948 0.608 CB 1.671 98 residues pruned to eliminate duplicates Z: 36 53.086 2.351 0.929 0.693 0.943 0.686 CB 1.759 36 residues pruned to eliminate duplicates Z: 42 42.088 2.335 0.582 0.643 0.951 0.683 CB 1.636 42 residues pruned to eliminate duplicates Z: 43 41.021 2.320 0.643 0.621 0.929 0.714 CB 1.596 43 residues pruned to eliminate duplicates Z: 96 61.706 2.344 0.676 0.560 0.926 0.537 CB 1.640 96 residues pruned to eliminate duplicates Z: 96 62.023 2.343 0.685 0.561 0.905 0.600 CB 1.677 96 residues pruned to eliminate duplicates Z: 42 37.238 2.302 0.549 0.615 0.951 0.659 CB 1.538 42 residues pruned to eliminate duplicates Z: 44 42.194 2.299 0.557 0.634 0.953 0.674 CB 1.662 44 residues pruned to eliminate duplicates Z: 43 40.220 2.339 0.644 0.608 0.905 0.595 CB 1.610 43 residues pruned to eliminate duplicates Z: 44 35.762 2.301 0.513 0.612 0.907 0.628 CB 1.554 44 residues pruned to eliminate duplicates Z: 34 36.046 2.312 0.698 0.611 0.939 0.697 CB 1.531 34 residues pruned to eliminate duplicates Z: 21 20.432 2.217 0.558 0.523 0.900 0.600 CB 1.437 21 residues pruned to eliminate duplicates Z: 99 58.891 2.293 0.694 0.544 0.918 0.449 CB 1.598 99 residues pruned to eliminate duplicates Z: 47 38.309 2.280 0.597 0.610 0.935 0.630 CB 1.494 47 residues pruned to eliminate duplicates Z: 44 34.004 2.251 0.486 0.581 0.930 0.581 CB 1.543 44 residues pruned to eliminate duplicates Z: 9 19.754 2.321 0.402 0.691 1.000 0.625 CB 1.802 9 residues pruned to eliminate duplicates Z: 10 12.784 2.192 0.434 0.610 0.889 0.444 CB 1.375 10 residues pruned to eliminate duplicates Z: 47 35.393 2.241 0.604 0.562 0.891 0.609 CB 1.533 47 residues pruned to eliminate duplicates Z: 42 40.456 2.331 0.653 0.608 0.927 0.585 CB 1.596 42 residues pruned to eliminate duplicates Z: 9 21.233 2.329 0.455 0.717 1.000 0.625 CB 1.820 9 residues pruned to eliminate duplicates Z: 10 16.162 2.182 0.358 0.717 0.889 0.556 CB 1.681 10 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 6 B: 139 C: 33 CC for partial structure against native data = 30.77 % ------------------------------------------------------------------------------ Global autotracing cycle 7 Phases from autotracing cycle 5 used as input for final density modification = 0.300, Contrast = 0.467, Connect. = 0.697 for dens.mod. cycle 1 = 0.302, Contrast = 0.535, Connect. = 0.729 for dens.mod. cycle 2 = 0.303, Contrast = 0.623, Connect. = 0.765 for dens.mod. cycle 3 = 0.303, Contrast = 0.623, Connect. = 0.768 for dens.mod. cycle 4 = 0.303, Contrast = 0.630, Connect. = 0.771 for dens.mod. cycle 5 = 0.303, Contrast = 0.632, Connect. = 0.774 for dens.mod. cycle 6 = 0.303, Contrast = 0.636, Connect. = 0.776 for dens.mod. cycle 7 = 0.303, Contrast = 0.636, Connect. = 0.777 for dens.mod. cycle 8 TimeTaking 177