null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:09:47 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.ins Phases from ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.phi Native data from ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.hkl Listing output to ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.lst Phases output to ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.phs Poly-Ala trace output to ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 1 2 Allowed origin shift code: 13 14154 Reflections read from file ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.phi 14154 Reflections read from file ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.hkl 14154 Unique data, highest resolution = 2.464 Angstroms Anisotropic scaling: intensities multiplied by 0.000016h^2 +0.000016k^2 +0.000008l^2 +0.000000kl +0.000000hl +0.000016hk 280 Reflections with d > 2.664 and 0 in range 2.664 > d > 2.464 added Density sharpening factor set to 0.05 Fourier grid = 128 x 128 x 36 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.626 ** -f missing ?? ** = 0.300, Contrast = 0.418, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.627, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.637, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.643, Connect. = 0.783 for dens.mod. cycle 7 = 0.300, Contrast = 0.648, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.654, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 907 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 21.299 1.773 0.894 0.922 1.000 0.786 CB 1.191 B: 22 19.818 1.708 0.762 0.729 0.905 0.714 CB 1.293 C: 7 8.050 1.711 0.521 0.400 1.000 0.333 CA 1.404 D: 18 11.311 1.784 0.844 0.487 0.824 0.529 CB 1.026 E: 23 26.641 1.724 0.999 0.886 0.909 0.682 CB 1.308 15 residues pruned to eliminate duplicates F: 9 3.503 1.547 0.802 0.247 0.500 0.375 CB 1.190 G: 43 15.358 1.767 0.517 0.330 0.810 0.381 CB 1.316 18 residues pruned to eliminate duplicates H: 9 9.073 1.744 0.409 0.540 0.875 0.500 O 1.435 I: 16 10.126 1.769 0.612 0.583 0.800 0.400 CB 1.059 J: 20 17.792 1.641 0.655 0.838 0.895 0.526 N 1.256 15 residues pruned to eliminate duplicates K: 23 20.694 1.644 0.697 0.864 0.955 0.773 CB 1.214 23 residues pruned to eliminate duplicates L: 11 7.169 1.779 0.745 0.457 0.900 0.600 CB 0.848 11 residues pruned to eliminate duplicates M: 19 7.702 1.680 0.375 0.454 0.778 0.389 CB 1.059 N: 20 19.865 1.766 0.868 0.879 0.842 0.789 CB 1.190 20 residues pruned to eliminate duplicates O: 21 23.262 1.715 0.772 0.852 0.950 0.650 CB 1.333 20 residues pruned to eliminate duplicates P: 8 3.344 1.601 0.239 0.409 0.714 0.286 CB 0.981 7 1.735 1.401 0.109 0.437 0.667 0.500 CB 0.730 ? Q: 22 20.312 1.652 0.921 0.801 0.857 0.571 CB 1.253 22 residues pruned to eliminate duplicates R: 7 4.695 1.491 0.420 0.358 0.833 0.500 CB 1.266 S: 16 10.962 1.644 0.554 0.406 0.933 0.600 CB 1.311 T: 11 5.725 1.615 0.529 0.417 0.700 0.600 CB 1.143 U: 8 3.144 1.570 0.450 0.173 0.857 0.571 CB 0.905 V: 21 10.245 1.665 0.552 0.330 0.900 0.500 CB 1.187 15 residues pruned to eliminate duplicates W: 8 7.085 1.353 0.805 0.727 0.857 0.429 CB 1.043 X: 26 11.999 1.696 0.511 0.583 0.800 0.400 CB 1.081 26 residues pruned to eliminate duplicates Y: 11 7.275 1.604 0.399 0.469 0.800 0.400 CB 1.323 11 residues pruned to eliminate duplicates Z: 16 18.140 1.558 0.911 0.872 0.867 0.600 CB 1.322 16 residues pruned to eliminate duplicates Z: 21 22.305 1.749 1.010 0.895 0.850 0.700 CB 1.197 22 residues pruned to eliminate duplicates Z: 10 8.983 1.510 0.549 0.803 1.000 0.556 CB 0.983 16 residues pruned to eliminate duplicates Z: 7 11.412 1.833 0.817 0.614 0.833 0.500 O 1.508 7 residues pruned to eliminate duplicates Z: 7 3.473 1.111 0.862 0.656 0.667 0.333 CB 0.889 Z: 6 4.136 1.477 1.254 0.698 0.600 0.400 CB 0.773 5 residues pruned to eliminate duplicates Z: 8 3.906 1.709 -0.024 0.451 0.857 0.714 CB 1.086 Z: 13 7.994 1.613 0.451 0.379 0.917 0.583 CB 1.224 13 residues pruned to eliminate duplicates Z: 21 26.210 1.768 1.017 0.886 0.850 0.850 CB 1.395 21 residues pruned to eliminate duplicates Z: 16 6.841 1.596 0.477 0.419 0.667 0.533 CB 1.224 17 residues pruned to eliminate duplicates Z: 6 4.572 1.482 0.537 0.777 0.800 0.600 N 0.878 6 residues pruned to eliminate duplicates Z: 7 6.335 1.735 0.824 0.709 0.833 0.833 CB 0.811 Z: 7 2.802 1.443 0.021 0.789 0.667 0.667 CB 0.903 Z: 6 2.562 1.688 0.545 0.805 1.000 0.800 CB 0.337 6 residues pruned to eliminate duplicates Z: 26 16.707 1.577 0.788 0.719 0.840 0.440 N 1.158 26 residues pruned to eliminate duplicates Z: 6 4.720 1.543 0.442 0.469 0.800 0.400 O 1.224 Z: 21 20.493 1.748 0.525 0.896 0.950 0.800 CB 1.297 21 residues pruned to eliminate duplicates Z: 27 14.459 1.796 0.646 0.445 0.808 0.462 CB 1.257 27 residues pruned to eliminate duplicates Z: 24 22.278 1.588 0.968 0.848 0.913 0.696 CB 1.208 24 residues pruned to eliminate duplicates Z: 11 6.953 1.807 0.179 0.466 1.000 0.700 CB 1.070 Z: 8 8.338 1.782 0.256 0.854 1.000 1.000 CB 1.040 8 residues pruned to eliminate duplicates Z: 6 8.295 1.772 0.587 0.542 1.000 0.800 CB 1.266 6 residues pruned to eliminate duplicates Z: 10 7.081 1.554 0.248 0.768 0.778 0.556 N 1.233 Z: 14 9.244 1.505 0.545 0.540 1.000 0.615 CB 1.061 15 residues pruned to eliminate duplicates Z: 11 16.209 1.758 0.634 0.823 0.900 0.700 CB 1.498 11 residues pruned to eliminate duplicates Z: 8 3.597 1.666 0.022 0.406 0.857 0.429 CB 1.028 8 residues pruned to eliminate duplicates Z: 10 6.674 1.607 0.380 0.594 0.889 0.556 CB 1.032 Z: 11 5.430 1.648 0.194 0.409 0.700 0.400 CB 1.372 11 residues pruned to eliminate duplicates 6 1.909 1.707 0.281 0.282 0.400 0.400 CB 1.249 ? Z: 10 5.028 1.585 0.122 0.401 0.778 0.333 CB 1.346 6 residues pruned to eliminate duplicates Z: 12 8.231 1.495 0.506 0.832 0.909 0.545 CB 0.910 12 residues pruned to eliminate duplicates Z: 26 9.352 1.675 0.577 0.318 0.800 0.400 CB 1.082 21 residues pruned to eliminate duplicates Z: 8 4.360 1.337 0.618 0.623 0.714 0.429 O 0.949 8 residues pruned to eliminate duplicates Z: 13 8.894 1.666 0.777 0.856 0.917 0.583 CB 0.698 Z: 21 23.654 1.744 0.927 0.823 0.900 0.650 CB 1.321 21 residues pruned to eliminate duplicates Z: 16 12.290 1.454 0.848 0.844 0.933 0.533 CB 0.941 16 residues pruned to eliminate duplicates Z: 11 11.893 1.693 0.821 0.832 0.700 0.500 CB 1.308 12 residues pruned to eliminate duplicates Z: 15 9.770 1.533 0.676 0.413 0.857 0.571 CB 1.299 15 residues pruned to eliminate duplicates Z: 22 7.650 1.749 0.519 0.343 0.714 0.381 CB 1.043 22 residues pruned to eliminate duplicates Z: 16 11.416 1.702 0.451 0.475 0.867 0.800 CB 1.413 18 residues pruned to eliminate duplicates Z: 7 5.490 1.573 0.469 0.405 0.833 0.500 CB 1.286 8 residues pruned to eliminate duplicates Z: 6 3.828 1.383 -0.005 0.478 1.000 0.600 N 1.272 Z: 15 6.308 1.591 0.385 0.498 0.786 0.429 CB 0.975 15 residues pruned to eliminate duplicates Z: 7 3.890 1.677 0.617 0.815 1.000 0.667 CB 0.445 Z: 21 11.253 1.647 0.477 0.515 0.850 0.600 CB 1.198 18 residues pruned to eliminate duplicates Z: 6 2.212 1.365 0.101 0.347 0.800 0.600 CB 0.971 Z: 19 19.656 1.632 0.794 0.851 0.889 0.778 CB 1.318 19 residues pruned to eliminate duplicates Z: 8 3.855 1.554 0.750 0.279 0.571 0.286 O 1.204 Z: 23 21.934 1.660 0.842 0.810 0.864 0.727 CB 1.352 23 residues pruned to eliminate duplicates Z: 9 4.249 1.408 0.299 0.484 0.750 0.500 CB 1.113 Z: 12 5.948 1.639 0.322 0.444 0.727 0.364 CB 1.205 19 residues pruned to eliminate duplicates Z: 7 2.008 1.365 0.130 0.782 1.000 0.667 CB 0.415 7 residues pruned to eliminate duplicates Z: 7 6.198 1.621 0.828 0.487 0.667 0.667 CA 1.298 7 residues pruned to eliminate duplicates Z: 8 2.342 1.340 0.318 0.322 0.714 0.286 N 0.854 Z: 13 9.092 1.496 0.391 0.875 1.000 0.667 CB 0.918 11 residues pruned to eliminate duplicates Z: 12 5.031 1.547 0.525 0.280 0.727 0.455 CB 1.134 5 residues pruned to eliminate duplicates Z: 16 14.294 1.702 0.654 0.731 0.867 0.733 CB 1.228 16 residues pruned to eliminate duplicates Z: 6 3.247 1.353 0.050 0.508 1.000 0.600 CB 1.015 Z: 7 7.253 1.634 0.430 0.745 1.000 0.833 CB 1.017 Z: 11 8.271 1.659 0.288 0.412 1.000 0.600 CB 1.343 10 residues pruned to eliminate duplicates Z: 7 6.189 1.336 0.601 0.825 1.000 0.833 CB 0.892 7 residues pruned to eliminate duplicates Z: 12 11.637 1.453 0.503 0.899 1.000 0.636 CB 1.148 Z: 6 3.664 1.278 0.191 0.819 1.000 1.000 N 0.816 Z: 25 14.061 1.791 0.614 0.468 0.917 0.458 CB 1.118 25 residues pruned to eliminate duplicates Z: 9 10.717 1.608 0.706 0.854 0.875 0.750 N 1.166 9 residues pruned to eliminate duplicates Z: 14 9.032 1.766 0.641 0.309 0.846 0.385 CB 1.264 14 residues pruned to eliminate duplicates 6 1.387 1.375 0.331 0.100 0.600 0.400 CB 0.942 ? Z: 13 13.711 1.809 0.587 0.600 1.000 0.833 CB 1.253 13 residues pruned to eliminate duplicates Z: 7 2.653 1.211 0.107 0.672 0.833 0.667 N 0.827 Z: 10 8.508 1.499 0.567 0.892 0.778 0.444 CB 1.115 6 residues pruned to eliminate duplicates Z: 13 9.059 1.665 0.453 0.480 0.917 0.583 CB 1.203 13 residues pruned to eliminate duplicates Z: 14 16.699 1.689 0.934 0.844 0.846 0.692 CB 1.247 15 residues pruned to eliminate duplicates Z: 15 8.139 1.708 0.413 0.483 0.714 0.500 CB 1.284 13 residues pruned to eliminate duplicates Z: 7 4.002 1.227 0.292 0.612 0.833 0.333 CB 1.112 Z: 16 17.267 1.591 0.773 0.856 0.933 0.667 CB 1.249 16 residues pruned to eliminate duplicates Z: 9 4.561 1.560 0.866 0.220 0.625 0.250 O 1.231 9 residues pruned to eliminate duplicates Z: 7 2.085 1.364 0.504 0.249 0.500 0.500 CB 1.109 Z: 18 10.485 1.663 0.791 0.646 0.706 0.353 CB 1.055 18 residues pruned to eliminate duplicates Z: 12 8.854 1.689 0.294 0.490 0.909 0.545 CB 1.357 12 residues pruned to eliminate duplicates 8 1.537 1.251 0.543 0.098 0.571 0.286 CB 0.881 ? Z: 6 8.720 1.644 0.591 0.634 1.000 0.600 CB 1.314 6 residues pruned to eliminate duplicates Z: 9 9.227 1.588 0.603 0.839 0.750 0.750 N 1.277 9 residues pruned to eliminate duplicates Z: 11 3.333 1.414 0.436 0.230 0.800 0.600 CB 0.889 7 residues pruned to eliminate duplicates Z: 17 9.164 1.703 0.382 0.359 0.812 0.562 CB 1.395 17 residues pruned to eliminate duplicates Z: 10 8.958 1.486 0.584 0.795 0.778 0.444 N 1.260 10 residues pruned to eliminate duplicates Z: 11 3.729 1.451 0.198 0.209 0.800 0.400 N 1.196 Z: 12 5.066 1.660 0.456 0.415 0.818 0.545 CB 0.845 12 residues pruned to eliminate duplicates Z: 14 6.479 1.695 0.244 0.477 0.846 0.538 CB 1.031 14 residues pruned to eliminate duplicates Z: 6 2.855 1.270 0.352 0.655 0.800 0.400 CB 0.805 Z: 19 12.170 1.689 0.567 0.566 0.833 0.611 CB 1.220 19 residues pruned to eliminate duplicates Z: 9 7.227 1.581 0.644 0.738 0.750 0.750 N 1.058 9 residues pruned to eliminate duplicates Z: 12 6.224 1.371 0.549 0.764 0.818 0.455 CB 0.854 12 residues pruned to eliminate duplicates Z: 8 3.169 1.441 0.077 0.258 1.000 0.286 CB 1.019 6 residues pruned to eliminate duplicates Z: 15 13.931 1.742 0.616 0.884 0.786 0.643 CB 1.217 15 residues pruned to eliminate duplicates Z: 8 2.881 1.314 0.188 0.404 0.714 0.571 C 1.080 Z: 12 13.156 1.690 0.315 0.767 1.000 0.818 CB 1.408 12 residues pruned to eliminate duplicates Z: 8 4.127 1.351 0.196 0.516 1.000 0.429 CB 0.949 Z: 21 14.605 1.726 0.601 0.642 0.900 0.650 CB 1.149 21 residues pruned to eliminate duplicates Z: 10 8.600 1.552 0.288 0.551 1.000 0.556 N 1.363 10 residues pruned to eliminate duplicates Z: 6 3.563 1.616 0.273 0.311 0.800 0.600 N 1.193 Z: 6 4.007 1.242 0.801 0.418 0.800 0.800 N 1.090 Z: 11 5.287 1.372 0.597 0.413 1.000 0.600 CB 0.835 9 residues pruned to eliminate duplicates 218 residues left after pruning, divided into chains as follows: A: 28 B: 11 C: 29 D: 9 E: 7 F: 7 G: 47 H: 13 I: 15 J: 15 K: 12 L: 25 CC for partial structure against native data = 30.82 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.475, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.651, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.664, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.681, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.681, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.680, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 960 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 276 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 16.556 1.887 0.731 0.489 0.882 0.588 CB 1.408 B: 11 15.593 1.964 0.800 0.511 1.000 0.400 CB 1.380 C: 19 13.959 1.889 0.659 0.523 0.833 0.500 CB 1.231 D: 23 31.220 1.872 0.708 0.920 0.955 0.864 CB 1.537 E: 17 19.184 1.920 0.539 0.842 0.875 0.688 CB 1.383 F: 24 30.625 1.851 1.045 0.853 0.870 0.565 CB 1.433 24 residues pruned to eliminate duplicates G: 24 30.302 1.791 0.805 0.871 0.957 0.783 CB 1.490 23 residues pruned to eliminate duplicates H: 21 31.010 1.894 0.817 0.896 1.000 0.900 CB 1.443 22 residues pruned to eliminate duplicates I: 7 11.441 1.819 0.710 0.777 1.000 0.833 CB 1.176 J: 19 14.675 1.750 0.641 0.834 0.833 0.556 CB 1.083 19 residues pruned to eliminate duplicates K: 19 36.205 1.948 1.089 0.875 0.944 0.611 CB 1.615 19 residues pruned to eliminate duplicates L: 12 5.247 1.639 0.564 0.175 0.727 0.364 N 1.257 5 residues pruned to eliminate duplicates M: 8 11.811 1.962 0.779 0.406 1.000 0.714 CB 1.412 8 residues pruned to eliminate duplicates N: 16 11.485 1.910 0.339 0.451 0.933 0.667 CB 1.306 16 residues pruned to eliminate duplicates O: 15 19.772 1.984 0.705 0.903 0.857 0.429 CB 1.299 16 residues pruned to eliminate duplicates P: 17 20.272 1.933 0.552 0.899 0.938 0.625 CB 1.288 16 residues pruned to eliminate duplicates Q: 20 10.961 1.815 0.427 0.371 0.842 0.474 CB 1.323 4 residues pruned to eliminate duplicates R: 9 6.689 1.917 0.293 0.563 1.000 0.750 CB 0.898 6 residues pruned to eliminate duplicates S: 23 13.231 1.873 0.359 0.524 0.864 0.500 CB 1.253 19 residues pruned to eliminate duplicates T: 22 31.067 1.870 0.888 0.897 0.905 0.762 CB 1.519 22 residues pruned to eliminate duplicates U: 7 8.489 1.868 0.246 0.565 1.000 0.833 CB 1.398 V: 10 15.210 1.966 0.706 0.872 0.889 0.667 CB 1.240 10 residues pruned to eliminate duplicates W: 18 26.592 1.826 0.987 0.901 0.941 0.765 CB 1.348 18 residues pruned to eliminate duplicates X: 24 17.271 1.920 0.644 0.455 0.870 0.565 CB 1.374 24 residues pruned to eliminate duplicates Y: 7 8.438 1.934 0.195 0.892 1.000 0.833 CB 1.071 7 residues pruned to eliminate duplicates Z: 7 5.873 1.482 0.954 0.690 0.667 0.333 O 1.043 Z: 17 9.839 1.738 0.415 0.383 0.812 0.438 CB 1.393 15 residues pruned to eliminate duplicates Z: 16 23.625 1.906 0.718 0.914 1.000 0.733 CB 1.317 15 residues pruned to eliminate duplicates Z: 13 11.219 1.718 0.608 0.410 0.917 0.417 N 1.405 Z: 19 27.477 1.807 1.125 0.834 0.889 0.667 CB 1.423 19 residues pruned to eliminate duplicates Z: 11 15.479 1.779 0.536 0.822 0.900 0.600 O 1.505 11 residues pruned to eliminate duplicates Z: 18 21.188 1.910 0.725 0.859 0.941 0.588 CB 1.220 17 residues pruned to eliminate duplicates Z: 10 11.116 1.938 0.449 0.822 0.778 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 18 31.344 1.916 1.029 0.874 1.000 0.706 CB 1.423 18 residues pruned to eliminate duplicates Z: 8 14.198 1.774 1.105 0.909 1.000 0.857 CB 1.020 Z: 15 5.988 1.577 0.100 0.483 0.857 0.500 CB 1.095 15 residues pruned to eliminate duplicates Z: 7 7.964 1.539 0.751 0.584 1.000 0.500 N 1.113 Z: 15 22.017 1.710 0.980 0.914 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates Z: 17 12.904 1.715 0.984 0.732 0.812 0.438 CB 0.948 12 residues pruned to eliminate duplicates Z: 39 19.975 1.972 0.419 0.420 0.868 0.474 CB 1.449 39 residues pruned to eliminate duplicates 7 1.623 1.385 0.317 0.246 0.500 0.333 N 0.973 ? Z: 10 18.107 1.817 1.234 0.833 1.000 0.556 CB 1.115 10 residues pruned to eliminate duplicates Z: 8 6.064 1.219 1.052 0.648 1.000 0.429 N 0.798 7 residues pruned to eliminate duplicates Z: 17 22.450 1.871 0.634 0.837 0.938 0.750 CB 1.465 17 residues pruned to eliminate duplicates Z: 41 18.069 1.899 0.491 0.460 0.800 0.500 CB 1.314 49 residues pruned to eliminate duplicates Z: 28 9.335 1.721 0.333 0.277 0.815 0.370 CB 1.238 28 residues pruned to eliminate duplicates Z: 6 6.663 1.452 0.867 0.787 0.800 0.600 N 1.067 6 residues pruned to eliminate duplicates Z: 16 24.351 1.935 0.712 0.872 1.000 0.800 CB 1.382 16 residues pruned to eliminate duplicates Z: 18 21.286 1.911 0.573 0.880 1.000 0.941 CB 1.244 18 residues pruned to eliminate duplicates Z: 7 3.142 1.532 0.146 0.353 0.833 0.667 CB 1.027 Z: 9 9.843 1.686 0.254 0.886 0.875 0.625 CA 1.357 Z: 10 6.101 1.871 0.108 0.484 1.000 0.667 CB 0.997 Z: 8 5.262 1.699 0.727 0.417 0.571 0.571 CB 1.293 Z: 15 5.856 1.532 0.243 0.460 0.857 0.429 CB 0.998 Z: 17 21.119 1.943 0.361 0.909 0.938 0.688 CB 1.511 17 residues pruned to eliminate duplicates Z: 33 17.703 1.830 0.402 0.438 0.938 0.562 CB 1.387 44 residues pruned to eliminate duplicates Z: 7 6.094 1.372 0.878 0.872 0.833 0.667 N 0.844 7 residues pruned to eliminate duplicates Z: 9 11.967 1.564 0.832 0.797 1.000 0.375 CB 1.139 8 residues pruned to eliminate duplicates Z: 13 7.607 1.688 0.073 0.578 1.000 0.667 CB 1.124 20 residues pruned to eliminate duplicates Z: 19 28.756 1.925 0.921 0.914 0.944 0.778 CB 1.373 19 residues pruned to eliminate duplicates Z: 17 28.043 1.959 0.719 0.907 0.938 0.875 CB 1.578 17 residues pruned to eliminate duplicates Z: 15 12.280 1.687 0.684 0.505 0.857 0.571 CB 1.341 Z: 10 3.984 1.765 0.376 0.325 0.667 0.444 CB 0.994 Z: 8 3.525 1.612 0.561 0.235 0.571 0.429 CB 1.260 Z: 8 4.427 1.668 0.255 0.501 0.714 0.571 CB 1.118 Z: 19 20.403 1.789 0.494 0.915 0.944 0.556 CB 1.346 18 residues pruned to eliminate duplicates 6 1.687 1.232 0.459 0.288 0.800 0.400 CB 0.665 ? Z: 9 5.674 1.664 0.210 0.480 0.875 0.625 O 1.162 9 residues pruned to eliminate duplicates Z: 19 13.724 1.905 0.540 0.461 0.889 0.556 CB 1.291 29 residues pruned to eliminate duplicates Z: 10 12.616 1.567 0.593 0.808 1.000 0.556 N 1.288 Z: 23 33.715 1.865 1.101 0.891 0.909 0.455 CB 1.450 23 residues pruned to eliminate duplicates Z: 11 5.024 1.640 0.338 0.286 0.800 0.300 CB 1.151 Z: 6 5.124 1.679 0.653 0.271 0.800 0.400 N 1.338 Z: 7 6.311 1.779 0.131 0.582 0.833 0.833 CB 1.420 Z: 9 12.573 1.578 0.799 0.823 0.875 0.750 N 1.353 9 residues pruned to eliminate duplicates Z: 8 6.432 1.494 0.640 0.830 0.714 0.571 N 1.044 9 residues pruned to eliminate duplicates Z: 9 11.356 1.699 0.493 0.831 1.000 0.500 N 1.189 9 residues pruned to eliminate duplicates Z: 17 22.294 1.895 0.415 0.917 1.000 0.750 CB 1.468 19 residues pruned to eliminate duplicates Z: 9 6.685 1.650 0.471 0.494 0.750 0.500 CB 1.306 Z: 21 7.057 1.694 0.376 0.388 0.750 0.300 CB 1.017 11 residues pruned to eliminate duplicates Z: 18 7.264 1.732 0.639 0.282 0.647 0.471 CB 1.226 18 residues pruned to eliminate duplicates Z: 10 5.899 1.697 0.386 0.622 0.778 0.556 CB 0.958 11 residues pruned to eliminate duplicates Z: 11 10.455 1.697 0.279 0.776 0.900 0.600 CB 1.327 10 residues pruned to eliminate duplicates Z: 15 18.322 1.705 0.952 0.828 1.000 0.929 CB 1.108 15 residues pruned to eliminate duplicates Z: 16 17.236 1.956 0.739 0.469 0.933 0.800 CB 1.447 16 residues pruned to eliminate duplicates Z: 11 15.396 1.643 1.057 0.823 0.800 0.500 N 1.362 11 residues pruned to eliminate duplicates Z: 9 10.606 1.523 0.846 0.852 1.000 0.625 CB 0.986 9 residues pruned to eliminate duplicates Z: 23 30.224 1.837 0.793 0.886 0.955 0.727 O 1.478 23 residues pruned to eliminate duplicates Z: 6 3.734 1.357 0.225 0.509 1.000 0.600 CB 0.996 Z: 9 9.361 1.444 0.764 0.762 0.875 0.625 N 1.177 9 residues pruned to eliminate duplicates Z: 7 5.566 1.897 -0.094 0.527 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 4.390 1.441 0.312 0.749 0.800 0.600 N 1.039 Z: 18 22.324 1.840 0.687 0.893 0.941 0.647 CB 1.331 18 residues pruned to eliminate duplicates Z: 8 3.327 1.539 0.145 0.336 0.714 0.571 N 1.196 Z: 10 10.625 1.551 0.599 0.796 0.889 0.778 CB 1.239 10 residues pruned to eliminate duplicates 6 1.146 1.286 0.524 0.500 0.600 0.400 CB 0.436 ? Z: 21 20.161 1.797 0.550 0.885 0.950 0.900 CB 1.230 21 residues pruned to eliminate duplicates Z: 8 4.119 1.710 0.424 0.351 0.571 0.571 CB 1.314 8 residues pruned to eliminate duplicates Z: 10 12.400 1.902 0.734 0.767 1.000 0.556 CB 0.989 10 residues pruned to eliminate duplicates Z: 10 11.359 1.456 0.654 0.835 1.000 0.556 O 1.177 8 residues pruned to eliminate duplicates Z: 6 6.422 1.668 0.565 0.401 1.000 0.600 N 1.221 Z: 6 2.256 1.604 0.188 0.291 0.600 0.600 N 1.115 6 residues pruned to eliminate duplicates Z: 11 11.574 1.810 0.731 0.645 0.800 0.400 CB 1.276 11 residues pruned to eliminate duplicates Z: 10 6.896 1.618 0.375 0.630 0.778 0.667 CB 1.175 Z: 7 5.437 1.801 0.280 0.665 0.833 0.500 CB 0.991 6 residues pruned to eliminate duplicates Z: 6 2.241 1.274 0.235 0.295 0.800 0.600 O 1.001 Z: 13 5.068 1.547 0.214 0.325 0.833 0.333 N 1.133 Z: 11 9.500 1.627 0.339 0.659 0.900 0.700 CB 1.323 11 residues pruned to eliminate duplicates Z: 32 18.695 1.911 0.628 0.496 0.871 0.645 CB 1.244 34 residues pruned to eliminate duplicates Z: 20 13.469 1.861 0.423 0.519 0.842 0.579 CB 1.361 20 residues pruned to eliminate duplicates Z: 6 3.173 1.493 0.392 0.430 0.800 0.600 O 0.918 Z: 6 4.029 1.599 0.183 0.740 1.000 0.600 CB 0.768 Z: 10 16.323 1.854 0.699 0.639 1.000 0.667 CB 1.517 10 residues pruned to eliminate duplicates Z: 8 5.029 1.765 0.439 0.614 0.857 0.286 CB 0.784 Z: 9 3.147 1.598 0.508 0.343 0.750 0.500 CB 0.730 Z: 6 7.465 1.683 0.442 0.822 1.000 0.800 CB 1.040 Z: 6 4.623 1.536 0.264 0.597 0.800 0.600 CB 1.213 Z: 6 3.211 1.643 0.079 0.504 0.800 0.600 CB 1.008 6 1.222 1.385 0.090 0.448 0.600 0.600 CB 0.636 ? Z: 9 9.911 1.660 0.110 0.894 1.000 1.000 CA 1.363 9 residues pruned to eliminate duplicates Z: 17 4.896 1.548 0.205 0.289 0.750 0.188 CB 1.109 5 residues pruned to eliminate duplicates Z: 12 8.264 1.781 0.675 0.852 0.818 0.727 CB 0.755 6 residues pruned to eliminate duplicates Z: 9 9.613 1.562 0.807 0.828 0.875 0.625 CB 1.036 9 residues pruned to eliminate duplicates Z: 9 4.742 1.539 0.310 0.220 1.000 0.500 C 1.155 Z: 12 10.021 1.920 0.193 0.498 0.909 0.364 CB 1.453 12 residues pruned to eliminate duplicates Z: 13 17.987 1.931 0.550 0.872 0.917 0.583 CB 1.380 13 residues pruned to eliminate duplicates Z: 29 17.942 1.963 0.468 0.439 0.893 0.500 CB 1.403 30 residues pruned to eliminate duplicates 6 1.610 1.402 0.106 0.414 0.800 0.600 CB 0.635 ? Z: 12 7.503 1.634 0.608 0.396 0.818 0.545 CB 1.174 Z: 14 7.979 1.576 0.508 0.637 0.769 0.538 CB 1.065 14 residues pruned to eliminate duplicates Z: 10 5.550 1.443 0.738 0.700 0.889 0.556 CB 0.692 9 residues pruned to eliminate duplicates Z: 13 12.987 1.727 0.334 0.893 1.000 0.667 CB 1.168 13 residues pruned to eliminate duplicates Z: 10 9.695 1.789 0.301 0.582 0.889 0.556 CB 1.443 10 residues pruned to eliminate duplicates Z: 11 10.354 1.543 0.466 0.859 0.900 0.900 CB 1.183 Z: 7 5.481 1.559 0.540 0.423 0.833 0.667 CB 1.211 Z: 6 5.119 1.426 0.334 0.843 1.000 0.600 N 0.896 6 residues pruned to eliminate duplicates Z: 11 8.534 1.844 0.300 0.485 0.900 0.500 CB 1.270 11 residues pruned to eliminate duplicates 6 1.098 1.068 0.451 0.278 0.600 0.200 O 0.679 ? Z: 6 7.558 1.955 0.275 0.466 1.000 0.400 CB 1.404 Z: 9 3.545 1.713 0.280 0.462 0.750 0.375 CB 0.792 Z: 6 2.801 1.459 0.014 0.299 1.000 0.600 N 1.060 Z: 13 14.954 1.610 0.684 0.847 0.917 0.917 CB 1.289 12 residues pruned to eliminate duplicates Z: 12 6.089 1.712 0.349 0.426 0.818 0.545 CB 1.049 15 residues pruned to eliminate duplicates Z: 11 4.187 1.376 0.881 0.439 0.800 0.500 CB 0.681 4 residues pruned to eliminate duplicates Z: 9 2.482 1.246 0.931 0.280 0.625 0.500 N 0.749 6 1.830 1.262 0.554 0.300 0.600 0.400 CB 0.869 ? Z: 10 5.413 1.600 0.710 0.221 0.889 0.556 N 1.028 10 residues pruned to eliminate duplicates Z: 6 2.389 1.480 0.278 0.528 0.600 0.400 CB 0.916 Z: 17 23.148 1.789 0.867 0.790 0.938 0.562 CB 1.433 17 residues pruned to eliminate duplicates Z: 7 2.653 1.473 0.028 0.314 0.667 0.333 C 1.318 7 1.594 1.572 -0.179 0.224 1.000 0.333 CB 0.697 ? Z: 11 9.569 1.696 0.243 0.495 1.000 0.600 O 1.443 11 residues pruned to eliminate duplicates Z: 7 3.307 1.435 0.470 0.344 0.833 0.167 CB 0.910 Using tripeptides from previous cycle as seeds Z: 16 7.053 1.602 0.535 0.471 0.800 0.600 CB 0.953 10 residues pruned to eliminate duplicates Z: 20 17.338 1.763 0.556 0.782 0.895 0.842 CB 1.264 20 residues pruned to eliminate duplicates Z: 12 11.809 1.734 0.379 0.783 1.000 0.727 CB 1.161 12 residues pruned to eliminate duplicates Z: 17 11.674 1.697 0.453 0.631 0.938 0.750 CB 1.116 17 residues pruned to eliminate duplicates Z: 15 12.871 1.743 0.677 0.677 0.857 0.500 CB 1.167 15 residues pruned to eliminate duplicates Z: 21 25.329 1.887 0.711 0.795 0.950 0.600 CB 1.426 23 residues pruned to eliminate duplicates Z: 17 20.910 1.872 0.705 0.839 0.938 0.562 CB 1.305 17 residues pruned to eliminate duplicates Z: 17 25.268 1.972 0.667 0.893 0.938 0.812 CB 1.471 17 residues pruned to eliminate duplicates Z: 24 20.927 1.908 0.600 0.701 0.870 0.783 CB 1.369 24 residues pruned to eliminate duplicates Z: 21 22.455 1.953 0.624 0.742 0.900 0.550 CB 1.416 21 residues pruned to eliminate duplicates Z: 21 21.386 1.979 0.549 0.737 0.900 0.600 CB 1.402 21 residues pruned to eliminate duplicates Z: 23 22.840 1.851 0.631 0.758 0.955 0.727 CB 1.343 23 residues pruned to eliminate duplicates Z: 23 20.675 1.922 0.560 0.691 0.864 0.545 CB 1.428 23 residues pruned to eliminate duplicates Z: 17 22.584 1.962 0.587 0.855 0.938 0.625 CB 1.427 17 residues pruned to eliminate duplicates Z: 24 15.784 1.905 0.459 0.642 0.783 0.522 CB 1.324 24 residues pruned to eliminate duplicates Z: 24 20.076 1.873 0.545 0.708 0.913 0.609 CB 1.312 24 residues pruned to eliminate duplicates Z: 21 17.454 1.891 0.453 0.729 0.850 0.500 CB 1.360 21 residues pruned to eliminate duplicates Z: 26 18.176 1.892 0.505 0.633 0.840 0.520 CB 1.342 26 residues pruned to eliminate duplicates Z: 18 20.674 1.951 0.695 0.807 0.824 0.588 CB 1.408 18 residues pruned to eliminate duplicates Z: 22 17.586 1.853 0.578 0.735 0.857 0.333 CB 1.239 22 residues pruned to eliminate duplicates Z: 6 8.722 1.886 0.368 0.668 1.000 1.000 CB 1.294 6 residues pruned to eliminate duplicates Z: 8 5.868 1.626 0.422 0.620 0.857 0.714 CB 0.999 8 residues pruned to eliminate duplicates Z: 8 6.347 1.702 0.382 0.484 1.000 0.571 CB 1.036 7 residues pruned to eliminate duplicates Z: 7 4.093 1.158 0.817 0.542 1.000 0.667 N 0.763 6 residues pruned to eliminate duplicates Z: 6 4.238 1.677 0.223 0.368 0.800 0.200 CB 1.330 6 residues pruned to eliminate duplicates Z: 14 8.131 1.664 0.221 0.377 0.923 0.385 N 1.370 14 residues pruned to eliminate duplicates Z: 20 10.735 1.624 0.388 0.388 0.895 0.368 N 1.374 26 residues pruned to eliminate duplicates Z: 11 10.161 1.698 0.244 0.722 0.900 0.900 CB 1.383 11 residues pruned to eliminate duplicates Z: 11 8.412 1.751 0.251 0.676 0.800 0.700 CB 1.291 11 residues pruned to eliminate duplicates Z: 20 13.187 1.716 0.453 0.606 0.789 0.684 CB 1.389 30 residues pruned to eliminate duplicates Z: 9 10.524 1.709 0.307 0.843 1.000 0.750 CA 1.239 9 residues pruned to eliminate duplicates Z: 9 10.921 1.699 0.568 0.757 0.875 0.875 N 1.318 9 residues pruned to eliminate duplicates Z: 9 7.550 1.749 0.539 0.652 0.750 0.625 CB 1.148 9 residues pruned to eliminate duplicates Z: 15 7.583 1.644 0.449 0.513 0.714 0.500 CB 1.175 15 residues pruned to eliminate duplicates Z: 26 17.687 1.877 0.445 0.649 0.840 0.640 CB 1.352 26 residues pruned to eliminate duplicates Z: 8 10.108 1.784 0.594 0.690 0.857 0.571 CB 1.317 8 residues pruned to eliminate duplicates Z: 11 8.745 1.712 0.345 0.666 0.800 0.600 CB 1.288 11 residues pruned to eliminate duplicates Z: 15 17.761 2.028 0.734 0.617 0.857 0.643 CB 1.410 15 residues pruned to eliminate duplicates Z: 16 13.001 2.002 0.390 0.549 0.800 0.533 CB 1.437 16 residues pruned to eliminate duplicates Z: 21 12.632 1.810 0.729 0.432 0.750 0.550 CB 1.291 21 residues pruned to eliminate duplicates Z: 26 11.853 1.866 0.463 0.411 0.720 0.440 CB 1.324 26 residues pruned to eliminate duplicates Z: 20 13.136 1.882 0.387 0.510 0.789 0.579 CB 1.448 20 residues pruned to eliminate duplicates Z: 26 15.869 1.876 0.328 0.595 0.840 0.520 CB 1.386 26 residues pruned to eliminate duplicates Z: 11 12.943 1.897 0.761 0.526 0.900 0.500 CB 1.327 11 residues pruned to eliminate duplicates Z: 15 12.534 1.917 0.698 0.572 0.714 0.714 CB 1.344 15 residues pruned to eliminate duplicates Z: 17 15.526 1.996 0.594 0.598 0.812 0.625 CB 1.367 17 residues pruned to eliminate duplicates Z: 15 19.194 1.964 0.785 0.599 0.857 0.571 CB 1.552 15 residues pruned to eliminate duplicates Z: 25 13.365 1.835 0.462 0.419 0.833 0.417 CB 1.328 25 residues pruned to eliminate duplicates Z: 25 16.983 1.904 0.510 0.640 0.833 0.500 CB 1.270 25 residues pruned to eliminate duplicates Z: 24 13.756 1.812 0.595 0.451 0.870 0.391 CB 1.200 24 residues pruned to eliminate duplicates Z: 19 13.293 1.916 0.474 0.477 0.778 0.556 CB 1.460 19 residues pruned to eliminate duplicates Z: 18 17.352 1.957 0.737 0.645 0.824 0.588 CB 1.313 18 residues pruned to eliminate duplicates Z: 19 14.333 1.951 0.428 0.560 0.833 0.778 CB 1.372 19 residues pruned to eliminate duplicates 6 1.574 1.569 0.025 0.131 0.600 0.000 CB 1.156 ? Z: 8 2.894 1.396 0.309 0.387 0.571 0.143 O 1.181 4 residues pruned to eliminate duplicates Z: 12 8.512 1.466 0.528 0.677 0.818 0.273 CB 1.190 21 residues pruned to eliminate duplicates Z: 12 11.734 1.540 0.527 0.783 1.000 0.455 CB 1.172 12 residues pruned to eliminate duplicates Z: 14 10.258 1.481 0.543 0.692 0.923 0.462 CB 1.132 14 residues pruned to eliminate duplicates Z: 9 5.980 1.586 0.881 0.617 0.750 0.500 CB 0.846 9 residues pruned to eliminate duplicates Z: 14 6.687 1.690 0.487 0.387 0.846 0.538 CB 0.983 14 residues pruned to eliminate duplicates Z: 9 8.632 1.852 0.263 0.582 0.875 0.750 CB 1.379 17 residues pruned to eliminate duplicates Z: 9 8.218 1.828 0.252 0.597 0.875 0.375 CB 1.322 9 residues pruned to eliminate duplicates Z: 7 2.590 1.375 0.333 0.248 0.833 0.000 CB 0.926 Z: 9 7.987 1.414 0.540 0.788 1.000 0.500 CB 1.007 9 residues pruned to eliminate duplicates Z: 14 4.553 1.657 0.207 0.213 0.692 0.385 CB 1.279 14 residues pruned to eliminate duplicates Z: 10 5.358 1.808 0.412 0.249 0.667 0.222 N 1.401 10 residues pruned to eliminate duplicates Z: 7 5.532 1.879 0.182 0.353 0.833 0.167 CB 1.431 7 residues pruned to eliminate duplicates Z: 6 6.775 1.975 0.384 0.388 0.800 0.400 CB 1.561 6 residues pruned to eliminate duplicates Z: 7 4.685 1.873 0.217 0.325 0.667 0.167 CB 1.525 7 residues pruned to eliminate duplicates Z: 10 3.245 1.670 0.270 0.351 0.667 0.222 CB 0.898 10 residues pruned to eliminate duplicates Z: 6 4.791 1.908 0.663 0.429 0.600 0.400 CB 1.212 6 residues pruned to eliminate duplicates Z: 17 10.196 1.827 0.262 0.333 0.938 0.312 CB 1.415 17 residues pruned to eliminate duplicates Z: 12 6.626 1.889 0.375 0.177 0.818 0.727 CB 1.389 12 residues pruned to eliminate duplicates Z: 20 12.069 1.842 0.485 0.388 0.842 0.684 CB 1.353 20 residues pruned to eliminate duplicates Z: 15 9.102 1.940 0.289 0.391 0.857 0.643 CB 1.274 15 residues pruned to eliminate duplicates Z: 45 23.031 1.907 0.584 0.457 0.841 0.500 CB 1.428 59 residues pruned to eliminate duplicates Z: 8 6.024 1.573 0.538 0.317 0.857 0.571 N 1.344 8 residues pruned to eliminate duplicates Z: 10 15.146 1.968 0.623 0.719 0.889 0.667 CB 1.459 10 residues pruned to eliminate duplicates Z: 18 10.279 1.854 0.425 0.424 0.765 0.412 CB 1.336 18 residues pruned to eliminate duplicates Z: 45 22.296 1.903 0.488 0.484 0.864 0.477 CB 1.397 43 residues pruned to eliminate duplicates Z: 6 4.244 1.514 1.067 0.163 0.800 0.400 CB 1.143 6 residues pruned to eliminate duplicates Z: 8 3.685 1.887 0.019 0.273 0.714 0.286 CB 1.314 8 residues pruned to eliminate duplicates Z: 8 5.729 1.736 0.145 0.435 0.857 0.429 CB 1.360 Z: 6 3.530 1.477 0.205 0.482 0.800 0.600 N 1.130 6 residues pruned to eliminate duplicates Z: 18 18.778 1.890 0.813 0.470 0.941 0.529 CB 1.455 18 residues pruned to eliminate duplicates Z: 16 18.975 1.976 0.762 0.536 0.933 0.600 CB 1.456 16 residues pruned to eliminate duplicates Z: 24 16.443 1.918 0.702 0.452 0.870 0.522 CB 1.269 24 residues pruned to eliminate duplicates Z: 37 19.456 1.865 0.571 0.472 0.861 0.528 CB 1.322 42 residues pruned to eliminate duplicates Z: 8 6.900 1.645 0.725 0.529 0.857 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 31 20.449 1.945 0.573 0.449 0.933 0.500 CB 1.377 37 residues pruned to eliminate duplicates Z: 6 3.917 1.447 0.631 0.210 1.000 0.400 CA 1.045 6 residues pruned to eliminate duplicates Z: 19 14.324 2.008 0.609 0.390 0.833 0.333 CB 1.410 19 residues pruned to eliminate duplicates Z: 49 20.034 1.875 0.531 0.391 0.833 0.542 CB 1.356 42 residues pruned to eliminate duplicates Z: 7 4.049 1.396 0.648 0.476 0.833 0.667 N 0.884 7 residues pruned to eliminate duplicates Z: 20 8.607 1.703 0.494 0.252 0.789 0.474 CB 1.307 20 residues pruned to eliminate duplicates Z: 26 15.567 1.950 0.537 0.399 0.840 0.520 CB 1.375 26 residues pruned to eliminate duplicates Z: 28 15.742 1.986 0.511 0.420 0.815 0.481 CB 1.347 28 residues pruned to eliminate duplicates Z: 28 16.864 1.866 0.560 0.468 0.926 0.444 CB 1.244 32 residues pruned to eliminate duplicates Z: 7 9.001 1.835 0.940 0.789 0.833 0.667 CB 0.961 7 residues pruned to eliminate duplicates Z: 11 8.723 1.682 0.662 0.650 1.000 0.400 CB 0.858 11 residues pruned to eliminate duplicates Z: 8 7.637 1.915 0.807 0.791 0.857 0.286 CB 0.754 8 residues pruned to eliminate duplicates Z: 9 5.822 1.803 0.766 0.511 0.625 0.125 CB 1.023 9 residues pruned to eliminate duplicates Z: 9 7.159 1.699 0.561 0.437 0.750 0.375 N 1.358 9 residues pruned to eliminate duplicates Z: 14 11.755 1.743 0.831 0.627 0.769 0.462 CB 1.179 14 residues pruned to eliminate duplicates Z: 14 15.601 1.743 0.948 0.711 0.846 0.538 CB 1.243 14 residues pruned to eliminate duplicates Z: 15 19.159 1.761 0.995 0.699 0.857 0.500 CB 1.418 15 residues pruned to eliminate duplicates Z: 9 6.159 1.594 0.567 0.433 0.750 0.250 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 6.751 1.580 0.595 0.466 0.889 0.444 CB 1.040 10 residues pruned to eliminate duplicates Z: 17 6.982 1.571 0.555 0.415 0.750 0.562 N 1.042 Z: 13 7.341 1.512 0.980 0.715 0.583 0.417 CB 0.998 29 residues pruned to eliminate duplicates Z: 8 11.808 1.598 0.941 0.785 0.857 0.857 CB 1.306 8 residues pruned to eliminate duplicates Z: 8 5.657 1.897 0.232 0.602 0.714 0.571 CB 1.161 8 residues pruned to eliminate duplicates Z: 15 8.037 1.805 0.365 0.506 0.857 0.571 CB 1.011 9 residues pruned to eliminate duplicates Z: 6 7.863 1.574 1.353 0.329 1.000 0.600 CA 1.145 6 residues pruned to eliminate duplicates Z: 10 9.762 1.925 0.564 0.561 1.000 0.667 CB 1.019 10 residues pruned to eliminate duplicates Z: 19 8.769 1.775 0.590 0.435 0.889 0.667 CB 0.881 16 residues pruned to eliminate duplicates Z: 7 3.105 1.508 0.566 0.199 0.833 0.333 N 0.923 7 residues pruned to eliminate duplicates Z: 15 7.782 1.848 0.520 0.487 0.786 0.643 CB 0.955 15 residues pruned to eliminate duplicates Z: 10 2.225 1.364 0.375 0.199 0.556 0.333 CB 1.018 10 residues pruned to eliminate duplicates Z: 10 5.545 1.360 0.753 0.370 0.778 0.444 N 1.146 8 residues pruned to eliminate duplicates Z: 10 7.597 1.415 0.743 0.662 0.889 0.444 CB 0.995 10 residues pruned to eliminate duplicates Z: 12 12.778 1.619 0.831 0.601 0.909 0.636 O 1.298 12 residues pruned to eliminate duplicates Z: 9 14.825 1.605 0.713 0.822 1.000 0.875 CA 1.442 9 residues pruned to eliminate duplicates Z: 14 15.976 1.620 0.739 0.759 0.923 0.462 O 1.352 16 residues pruned to eliminate duplicates Z: 12 9.912 1.538 0.621 0.763 0.727 0.455 N 1.306 12 residues pruned to eliminate duplicates Z: 11 10.821 1.639 0.693 0.640 0.800 0.600 O 1.352 11 residues pruned to eliminate duplicates Z: 8 5.787 1.667 0.243 0.641 0.714 0.429 O 1.295 8 residues pruned to eliminate duplicates Z: 14 12.582 1.554 0.543 0.748 0.923 0.538 N 1.263 14 residues pruned to eliminate duplicates Z: 18 21.093 1.880 0.559 0.793 0.941 0.824 CB 1.434 18 residues pruned to eliminate duplicates Z: 15 18.763 1.873 0.624 0.761 0.929 0.714 CB 1.409 15 residues pruned to eliminate duplicates Z: 13 22.366 1.869 0.804 0.724 0.917 0.667 CB 1.706 13 residues pruned to eliminate duplicates Z: 21 21.390 1.867 0.525 0.716 0.900 0.650 CB 1.535 20 residues pruned to eliminate duplicates Z: 20 26.079 1.878 0.663 0.900 0.947 0.842 O 1.444 20 residues pruned to eliminate duplicates Z: 16 22.191 1.892 0.735 0.679 0.933 0.667 O 1.586 16 residues pruned to eliminate duplicates Z: 23 18.291 1.752 0.674 0.611 0.818 0.682 CB 1.464 21 residues pruned to eliminate duplicates Z: 23 31.402 1.926 0.949 0.841 0.864 0.682 CB 1.540 23 residues pruned to eliminate duplicates Z: 19 18.336 1.869 0.703 0.639 0.833 0.611 CB 1.431 19 residues pruned to eliminate duplicates Z: 20 18.209 1.867 0.715 0.576 0.789 0.632 CB 1.535 20 residues pruned to eliminate duplicates Z: 15 21.309 1.901 0.960 0.746 0.857 0.429 CB 1.432 15 residues pruned to eliminate duplicates Z: 17 19.049 1.884 0.723 0.658 0.875 0.562 CB 1.448 17 residues pruned to eliminate duplicates Z: 20 24.343 1.937 0.748 0.757 0.895 0.684 CB 1.467 20 residues pruned to eliminate duplicates Z: 18 27.026 1.991 1.036 0.831 0.824 0.706 CB 1.476 18 residues pruned to eliminate duplicates Z: 20 23.515 1.921 0.932 0.709 0.842 0.579 CB 1.428 20 residues pruned to eliminate duplicates Z: 20 16.455 1.759 0.834 0.546 0.789 0.316 CB 1.418 20 residues pruned to eliminate duplicates Z: 51 23.967 1.886 0.756 0.477 0.820 0.600 CB 1.278 57 residues pruned to eliminate duplicates Z: 23 38.568 1.875 1.029 0.910 1.000 0.682 CB 1.533 23 residues pruned to eliminate duplicates Z: 21 28.611 1.832 1.087 0.801 0.900 0.450 CB 1.429 21 residues pruned to eliminate duplicates Z: 38 26.507 1.904 0.676 0.661 0.838 0.541 CB 1.404 41 residues pruned to eliminate duplicates Z: 23 30.592 1.840 0.949 0.838 0.909 0.364 CB 1.495 23 residues pruned to eliminate duplicates Z: 21 33.273 1.922 1.134 0.832 0.900 0.650 CB 1.512 21 residues pruned to eliminate duplicates 239 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 13 D: 22 E: 18 F: 12 G: 34 H: 12 I: 107 CC for partial structure against native data = 33.61 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.505, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.572, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.667, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.682, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.683, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.683, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 976 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 270 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 9.624 1.784 0.439 0.405 0.867 0.600 CB 1.234 B: 10 9.057 1.860 0.327 0.470 0.778 0.444 CB 1.622 C: 8 3.823 1.669 0.541 0.267 0.571 0.286 O 1.283 D: 18 26.970 1.833 0.869 0.911 1.000 0.941 CB 1.354 E: 26 13.025 1.851 0.425 0.434 0.920 0.400 CB 1.150 13 residues pruned to eliminate duplicates F: 17 25.070 1.903 0.724 0.871 0.938 0.812 CB 1.486 16 residues pruned to eliminate duplicates G: 19 15.087 1.850 0.525 0.462 0.889 0.444 N 1.475 10 residues pruned to eliminate duplicates H: 20 26.071 1.828 0.832 0.864 1.000 0.684 CB 1.310 17 residues pruned to eliminate duplicates I: 19 21.246 1.797 0.950 0.802 0.944 0.722 CB 1.162 19 residues pruned to eliminate duplicates J: 9 7.291 1.737 0.489 0.355 0.875 0.500 CB 1.332 6 residues pruned to eliminate duplicates K: 18 30.328 1.898 0.887 0.866 0.941 0.706 CB 1.597 18 residues pruned to eliminate duplicates L: 18 27.923 1.827 1.021 0.887 1.000 0.706 CB 1.323 18 residues pruned to eliminate duplicates M: 21 32.843 1.874 0.863 0.893 1.000 0.750 CB 1.510 21 residues pruned to eliminate duplicates N: 7 10.014 1.797 0.576 0.708 0.833 0.833 O 1.434 O: 29 15.640 1.857 0.636 0.416 0.857 0.500 CB 1.239 29 residues pruned to eliminate duplicates P: 11 12.934 1.873 0.419 0.891 1.000 0.700 CB 1.106 Q: 8 7.532 1.572 0.475 0.795 0.714 0.571 CB 1.327 R: 21 23.573 1.812 0.832 0.862 0.850 0.600 CB 1.371 21 residues pruned to eliminate duplicates S: 18 15.271 1.833 0.543 0.666 0.882 0.706 CB 1.274 11 residues pruned to eliminate duplicates T: 12 8.911 1.801 0.286 0.849 0.909 0.818 CB 0.946 U: 13 19.711 1.838 0.987 0.815 0.917 0.500 N 1.293 11 residues pruned to eliminate duplicates V: 11 8.074 1.709 0.158 0.892 0.800 0.700 CB 1.158 11 residues pruned to eliminate duplicates W: 14 8.253 1.814 0.085 0.790 0.769 0.538 CB 1.172 14 residues pruned to eliminate duplicates X: 26 13.075 1.741 0.547 0.402 0.840 0.440 CB 1.281 13 residues pruned to eliminate duplicates Y: 13 4.196 1.586 0.261 0.411 0.667 0.333 CB 0.997 Z: 14 14.239 1.745 0.681 0.880 0.846 0.692 N 1.153 13 residues pruned to eliminate duplicates Z: 23 21.877 1.760 0.570 0.864 0.909 0.727 CB 1.361 23 residues pruned to eliminate duplicates Z: 21 30.054 1.860 0.798 0.908 1.000 0.750 CB 1.427 21 residues pruned to eliminate duplicates Z: 13 12.087 1.913 0.702 0.921 1.000 0.833 CB 0.755 12 residues pruned to eliminate duplicates Z: 17 7.363 1.713 0.317 0.496 0.750 0.500 CB 1.092 9 residues pruned to eliminate duplicates Z: 20 21.322 1.836 0.578 0.875 0.947 0.684 CB 1.296 20 residues pruned to eliminate duplicates Z: 12 5.970 1.564 0.488 0.231 0.818 0.545 N 1.292 12 residues pruned to eliminate duplicates Z: 8 9.891 1.969 0.601 0.721 0.857 0.571 CB 1.133 Z: 8 10.572 1.848 0.764 0.904 1.000 0.857 CB 0.873 7 residues pruned to eliminate duplicates Z: 14 10.378 1.554 0.496 0.824 0.846 0.692 CB 1.105 8 residues pruned to eliminate duplicates Z: 17 18.852 1.867 0.596 0.906 1.000 0.938 CB 1.125 17 residues pruned to eliminate duplicates Z: 6 4.605 1.580 0.731 0.661 0.800 0.600 CB 0.811 Z: 12 4.588 1.595 0.493 0.370 0.636 0.364 CB 1.050 12 residues pruned to eliminate duplicates Z: 8 11.726 1.818 0.329 0.869 1.000 1.000 CB 1.341 8 residues pruned to eliminate duplicates Z: 17 16.334 1.757 0.563 0.875 0.875 0.625 CB 1.236 14 residues pruned to eliminate duplicates Z: 6 5.366 1.698 0.095 0.676 0.800 0.800 O 1.372 Z: 22 22.781 1.849 0.720 0.832 0.905 0.667 CB 1.297 22 residues pruned to eliminate duplicates Z: 14 5.245 1.871 0.110 0.390 0.769 0.538 CB 1.023 7 residues pruned to eliminate duplicates Z: 6 3.279 1.285 0.886 0.505 0.800 0.600 CB 0.752 Z: 6 3.788 1.561 0.821 0.464 0.600 0.600 CB 1.030 Z: 6 2.086 1.433 0.474 0.328 0.600 0.400 CB 0.889 Z: 16 21.141 1.783 0.469 0.916 1.000 1.000 CB 1.471 16 residues pruned to eliminate duplicates 6 1.838 1.630 0.247 0.275 0.600 0.200 CB 0.870 ? Z: 10 3.582 1.338 0.261 0.401 0.889 0.556 CB 0.883 Z: 8 7.524 1.828 0.548 0.396 0.857 0.286 CB 1.309 8 residues pruned to eliminate duplicates Z: 9 6.467 1.572 0.588 0.446 0.875 0.375 CB 1.106 Z: 7 2.552 1.598 0.550 0.469 0.667 0.500 O 0.651 Z: 8 8.141 1.449 0.641 0.603 1.000 0.429 CB 1.173 8 residues pruned to eliminate duplicates Z: 7 4.205 1.598 0.699 0.218 0.833 0.333 N 1.058 Z: 18 18.937 1.873 0.501 0.895 0.941 0.882 CB 1.244 18 residues pruned to eliminate duplicates Z: 14 14.709 1.804 0.636 0.873 1.000 0.538 CB 1.007 14 residues pruned to eliminate duplicates Z: 12 16.134 1.552 0.761 0.882 0.909 0.727 N 1.416 Z: 8 8.841 1.791 -0.082 0.912 1.000 0.857 CB 1.440 7 residues pruned to eliminate duplicates Z: 11 10.610 1.595 0.416 0.832 1.000 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 11.348 1.751 0.408 0.844 1.000 0.750 CB 1.212 9 residues pruned to eliminate duplicates Z: 6 3.718 1.457 0.152 0.546 1.000 0.600 CB 0.946 Z: 6 6.406 1.891 0.043 0.635 1.000 0.600 CB 1.280 Z: 11 7.692 1.804 0.734 0.463 0.700 0.500 CB 1.153 11 residues pruned to eliminate duplicates Z: 12 11.330 1.586 0.664 0.786 1.000 0.818 CB 1.006 14 residues pruned to eliminate duplicates Z: 18 13.538 1.709 0.510 0.842 0.882 0.471 CB 1.074 17 residues pruned to eliminate duplicates 8 1.656 1.544 0.246 0.250 0.429 0.429 N 1.013 ? Z: 15 7.396 1.897 0.280 0.436 0.857 0.500 CB 1.015 20 residues pruned to eliminate duplicates Z: 18 15.058 1.766 0.613 0.538 0.882 0.588 CB 1.400 19 residues pruned to eliminate duplicates Z: 12 14.386 1.641 0.797 0.717 0.818 0.636 N 1.477 12 residues pruned to eliminate duplicates Z: 33 16.685 1.907 0.473 0.414 0.875 0.562 CB 1.313 33 residues pruned to eliminate duplicates Z: 12 15.655 1.693 0.715 0.793 0.818 0.636 CB 1.536 12 residues pruned to eliminate duplicates Z: 9 6.025 1.490 0.662 0.668 0.875 0.500 CB 0.842 9 residues pruned to eliminate duplicates Z: 8 7.308 1.715 0.020 0.869 1.000 0.857 CB 1.153 8 residues pruned to eliminate duplicates Z: 7 4.512 1.588 0.295 0.521 0.833 0.500 N 1.053 Z: 10 6.782 1.781 0.509 0.410 0.667 0.444 O 1.388 8 residues pruned to eliminate duplicates Z: 7 4.674 1.468 0.305 0.566 1.000 0.333 CB 0.934 Z: 26 10.262 1.651 0.627 0.539 0.800 0.440 CB 0.919 26 residues pruned to eliminate duplicates Z: 21 30.273 1.853 0.873 0.887 1.000 0.750 CB 1.405 21 residues pruned to eliminate duplicates Z: 8 4.705 1.774 0.351 0.273 0.714 0.143 O 1.344 7 residues pruned to eliminate duplicates Z: 6 2.793 1.528 0.832 0.298 0.800 0.400 CB 0.699 Z: 8 3.093 1.448 0.615 0.211 0.857 0.429 CB 0.820 Z: 7 2.207 1.298 -0.034 0.350 0.833 0.333 N 1.015 Z: 11 7.631 1.650 0.347 0.638 1.000 0.400 CB 0.954 Z: 12 15.918 1.663 0.771 0.758 0.909 0.455 CB 1.424 12 residues pruned to eliminate duplicates Z: 6 3.079 1.525 0.209 0.456 0.800 0.800 CB 0.976 Z: 18 15.181 1.858 0.409 0.534 0.882 0.706 CB 1.542 18 residues pruned to eliminate duplicates Z: 17 10.002 1.636 0.732 0.442 0.812 0.625 CB 1.153 11 residues pruned to eliminate duplicates Z: 7 6.059 1.421 0.698 0.866 1.000 0.833 CB 0.751 Z: 7 8.896 1.415 1.035 0.815 0.833 0.667 CB 1.151 Z: 13 17.981 1.806 0.600 0.872 1.000 0.750 CB 1.309 13 residues pruned to eliminate duplicates Z: 12 3.533 1.378 0.339 0.218 0.727 0.273 CB 1.105 Z: 7 2.029 1.304 0.358 0.141 0.833 0.167 CB 0.876 Z: 11 6.453 1.578 0.581 0.571 0.600 0.400 CB 1.273 11 residues pruned to eliminate duplicates Z: 10 8.531 1.624 0.436 0.811 0.889 0.889 CB 1.047 10 residues pruned to eliminate duplicates Z: 21 27.112 1.814 0.716 0.872 0.950 0.800 CB 1.493 21 residues pruned to eliminate duplicates Z: 10 11.417 1.727 0.767 0.666 0.778 0.556 CB 1.376 6 residues pruned to eliminate duplicates Z: 7 6.676 1.849 0.470 0.507 0.833 0.667 CB 1.195 7 residues pruned to eliminate duplicates Z: 15 5.940 1.767 0.288 0.204 0.929 0.286 CB 1.066 15 residues pruned to eliminate duplicates Z: 18 24.616 1.874 0.707 0.812 1.000 0.765 CB 1.423 18 residues pruned to eliminate duplicates Z: 6 2.797 1.576 0.339 0.299 0.600 0.200 O 1.237 Z: 10 10.824 2.005 0.573 0.510 1.000 0.556 CB 1.133 10 residues pruned to eliminate duplicates Z: 9 3.640 1.321 0.571 0.307 0.875 0.625 N 0.879 8 residues pruned to eliminate duplicates Z: 12 9.149 1.666 0.477 0.805 0.818 0.545 CB 1.050 12 residues pruned to eliminate duplicates Z: 8 2.561 1.524 0.394 0.287 0.571 0.286 CB 1.013 Z: 8 2.852 1.210 0.609 0.646 0.714 0.571 CB 0.676 Z: 23 12.321 1.900 0.458 0.445 0.818 0.455 CB 1.227 25 residues pruned to eliminate duplicates Z: 11 3.873 1.464 0.175 0.371 0.800 0.400 N 1.022 6 1.908 1.469 0.635 0.267 0.600 0.400 CB 0.772 ? Z: 6 2.467 1.305 0.378 0.523 0.600 0.600 CB 1.000 Z: 6 5.245 1.368 0.682 0.676 0.800 0.800 CB 1.084 Z: 8 8.515 1.787 0.201 0.903 0.857 0.714 CB 1.247 8 residues pruned to eliminate duplicates Z: 7 8.097 1.545 1.049 0.878 0.833 0.833 CB 0.909 6 residues pruned to eliminate duplicates Z: 7 4.838 1.463 0.449 0.408 0.833 0.500 N 1.230 Z: 8 3.814 1.377 0.568 0.418 0.857 0.286 CB 0.848 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.071 1.647 0.467 0.746 0.800 0.200 N 1.312 Z: 9 7.041 1.636 0.931 0.573 0.625 0.250 CB 1.175 15 residues pruned to eliminate duplicates Z: 10 9.127 1.887 0.546 0.512 0.889 0.778 CB 1.160 10 residues pruned to eliminate duplicates Z: 8 10.287 1.977 0.211 0.640 1.000 0.857 CB 1.424 8 residues pruned to eliminate duplicates Z: 9 7.090 1.938 0.115 0.531 0.750 0.500 CB 1.501 9 residues pruned to eliminate duplicates Z: 12 9.346 1.760 0.430 0.630 0.909 0.545 CB 1.090 9 residues pruned to eliminate duplicates Z: 9 13.447 1.677 0.734 0.786 1.000 0.500 CB 1.272 10 residues pruned to eliminate duplicates Z: 12 13.543 2.017 0.480 0.933 1.000 1.000 CB 0.955 12 residues pruned to eliminate duplicates Z: 13 8.412 1.866 0.460 0.551 0.917 0.583 CB 0.925 28 residues pruned to eliminate duplicates Z: 8 8.468 1.838 0.656 0.602 0.857 0.571 CB 1.113 Z: 16 12.840 1.808 0.643 0.878 0.933 0.600 CB 0.868 8 residues pruned to eliminate duplicates Z: 6 12.198 1.801 0.773 0.747 1.000 0.800 CB 1.370 6 residues pruned to eliminate duplicates Z: 8 9.440 1.862 0.754 0.763 1.000 0.429 CB 0.865 8 residues pruned to eliminate duplicates Z: 9 6.384 1.859 0.849 0.778 1.000 0.750 CB 0.514 9 residues pruned to eliminate duplicates Z: 9 8.365 1.902 0.750 0.782 1.000 0.500 CB 0.693 9 residues pruned to eliminate duplicates Z: 15 5.884 1.532 0.821 0.456 0.643 0.429 CB 0.917 14 residues pruned to eliminate duplicates Z: 12 16.386 1.619 0.770 0.882 1.000 0.727 CB 1.248 16 residues pruned to eliminate duplicates Z: 13 15.291 1.657 0.935 0.840 0.917 0.667 CB 1.121 13 residues pruned to eliminate duplicates Z: 8 4.757 1.477 0.923 0.615 0.857 0.571 CB 0.662 8 residues pruned to eliminate duplicates Z: 6 5.403 1.480 0.914 0.670 1.000 0.600 CB 0.729 6 residues pruned to eliminate duplicates Z: 11 7.050 1.773 0.590 0.536 0.700 0.400 CB 1.091 11 residues pruned to eliminate duplicates Z: 7 10.490 2.108 0.602 0.616 0.833 0.667 CB 1.364 8 residues pruned to eliminate duplicates Z: 7 5.317 1.447 0.595 0.371 1.000 0.500 N 1.079 7 residues pruned to eliminate duplicates Z: 9 2.428 1.428 0.255 0.230 0.625 0.375 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 7.165 1.438 0.629 0.715 1.000 0.400 N 1.126 9 residues pruned to eliminate duplicates Z: 7 3.479 1.469 0.014 0.672 0.833 0.500 CB 0.977 7 residues pruned to eliminate duplicates Z: 8 7.839 1.418 0.883 0.576 0.857 0.286 O 1.203 8 residues pruned to eliminate duplicates Z: 11 5.192 1.519 0.864 0.404 0.700 0.600 CB 0.917 11 residues pruned to eliminate duplicates Z: 11 8.126 1.597 0.618 0.564 0.800 0.300 CB 1.168 11 residues pruned to eliminate duplicates Z: 10 11.231 1.555 0.715 0.587 1.000 0.556 CA 1.291 10 residues pruned to eliminate duplicates Z: 13 15.332 1.662 0.723 0.797 0.917 0.583 CB 1.300 12 residues pruned to eliminate duplicates Z: 10 11.735 1.610 0.648 0.715 0.889 0.778 O 1.365 10 residues pruned to eliminate duplicates Z: 13 18.999 1.581 0.783 0.873 1.000 0.833 CB 1.417 13 residues pruned to eliminate duplicates Z: 13 13.840 1.565 0.597 0.801 0.917 0.750 CB 1.340 13 residues pruned to eliminate duplicates Z: 7 5.555 1.512 0.421 0.489 0.833 0.667 N 1.281 7 residues pruned to eliminate duplicates Z: 13 14.039 1.600 0.662 0.689 0.917 0.667 O 1.398 13 residues pruned to eliminate duplicates Z: 10 12.802 1.742 0.476 0.787 1.000 0.778 CB 1.290 10 residues pruned to eliminate duplicates Z: 10 11.670 1.736 0.537 0.703 0.889 0.667 N 1.363 10 residues pruned to eliminate duplicates Z: 17 10.180 1.797 0.089 0.596 0.812 0.562 CB 1.460 17 residues pruned to eliminate duplicates Z: 11 5.490 1.771 0.166 0.516 0.700 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 10 5.648 1.832 0.229 0.639 0.667 0.667 CB 1.101 10 residues pruned to eliminate duplicates Z: 13 9.581 1.716 0.412 0.611 0.833 0.667 N 1.233 13 residues pruned to eliminate duplicates Z: 7 8.057 1.919 0.173 0.735 0.833 0.833 CB 1.419 7 residues pruned to eliminate duplicates Z: 11 8.413 1.811 0.292 0.717 0.800 0.800 CB 1.169 11 residues pruned to eliminate duplicates Z: 27 15.779 1.851 0.580 0.528 0.808 0.500 CB 1.274 30 residues pruned to eliminate duplicates Z: 11 10.546 1.626 0.925 0.411 0.900 0.600 N 1.299 11 residues pruned to eliminate duplicates Z: 20 16.198 1.942 0.458 0.489 0.895 0.526 CB 1.483 15 residues pruned to eliminate duplicates Z: 12 14.269 1.866 0.529 0.656 1.000 0.727 CB 1.304 12 residues pruned to eliminate duplicates Z: 21 15.665 1.925 0.339 0.507 0.900 0.500 CB 1.499 21 residues pruned to eliminate duplicates Z: 20 12.774 1.948 0.276 0.479 0.842 0.579 CB 1.430 20 residues pruned to eliminate duplicates Z: 21 14.275 1.877 0.419 0.567 0.800 0.650 CB 1.404 21 residues pruned to eliminate duplicates Z: 21 14.710 1.949 0.368 0.607 0.850 0.550 CB 1.311 21 residues pruned to eliminate duplicates Z: 22 13.386 1.866 0.412 0.506 0.857 0.429 CB 1.285 22 residues pruned to eliminate duplicates Z: 16 15.898 2.037 0.213 0.654 0.933 0.667 CB 1.542 16 residues pruned to eliminate duplicates Z: 24 13.744 1.821 0.501 0.441 0.826 0.435 CB 1.349 24 residues pruned to eliminate duplicates Z: 39 15.492 1.791 0.387 0.327 0.842 0.500 CB 1.452 25 residues pruned to eliminate duplicates Z: 6 2.157 1.586 0.295 0.248 0.600 0.400 N 1.047 6 residues pruned to eliminate duplicates Z: 8 4.499 1.807 0.474 0.305 0.571 0.429 N 1.388 8 residues pruned to eliminate duplicates Z: 10 5.137 1.712 0.471 0.306 0.667 0.333 CB 1.265 10 residues pruned to eliminate duplicates Z: 8 6.983 1.792 0.502 0.422 0.714 0.429 O 1.489 8 residues pruned to eliminate duplicates Z: 11 8.732 1.723 0.681 0.333 0.800 0.500 N 1.431 11 residues pruned to eliminate duplicates Z: 41 15.483 1.764 0.388 0.443 0.850 0.450 CB 1.247 40 residues pruned to eliminate duplicates Z: 7 2.623 1.477 0.432 0.460 0.500 0.333 CB 1.055 7 residues pruned to eliminate duplicates Z: 17 11.018 1.781 0.573 0.380 0.812 0.562 CB 1.375 17 residues pruned to eliminate duplicates 6 1.495 1.363 0.516 0.246 0.600 0.000 CA 0.722 ? Z: 12 7.846 1.585 0.298 0.774 0.909 0.455 CB 0.993 11 residues pruned to eliminate duplicates Z: 12 10.056 1.631 0.605 0.832 1.000 0.455 CB 0.870 12 residues pruned to eliminate duplicates Z: 6 7.041 1.585 0.499 0.838 0.800 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 6 9.069 1.550 0.479 0.856 1.000 0.600 CB 1.305 5 residues pruned to eliminate duplicates Z: 12 9.579 1.595 0.388 0.838 1.000 0.818 CB 0.975 12 residues pruned to eliminate duplicates Z: 6 7.484 1.694 0.520 0.639 1.000 0.600 CB 1.141 Z: 6 7.053 1.692 0.232 0.705 1.000 0.400 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 6.690 1.738 0.495 0.675 0.800 0.800 CB 1.225 12 residues pruned to eliminate duplicates Z: 16 9.224 1.780 0.280 0.358 0.933 0.400 CB 1.306 16 residues pruned to eliminate duplicates Z: 16 7.040 1.743 0.182 0.390 0.800 0.333 CB 1.240 16 residues pruned to eliminate duplicates Z: 14 10.323 1.733 0.437 0.480 0.846 0.385 CB 1.387 14 residues pruned to eliminate duplicates Z: 14 4.846 1.670 0.117 0.444 0.692 0.308 CB 1.103 14 residues pruned to eliminate duplicates Z: 9 3.492 1.746 0.063 0.237 0.625 0.250 CB 1.443 6 residues pruned to eliminate duplicates Z: 6 4.385 1.664 0.050 0.471 0.800 0.800 CB 1.445 6 residues pruned to eliminate duplicates Z: 31 14.699 1.749 0.393 0.597 0.767 0.567 CB 1.310 43 residues pruned to eliminate duplicates Z: 6 7.240 1.666 0.574 0.434 1.000 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 19 12.655 1.813 0.705 0.382 0.833 0.611 CB 1.312 19 residues pruned to eliminate duplicates Z: 18 10.707 1.820 0.352 0.422 0.882 0.647 CB 1.297 18 residues pruned to eliminate duplicates Z: 18 12.065 1.789 0.399 0.413 0.941 0.765 CB 1.361 18 residues pruned to eliminate duplicates Z: 21 11.617 1.756 0.566 0.415 0.850 0.650 CB 1.215 21 residues pruned to eliminate duplicates Z: 13 11.095 1.842 0.482 0.559 0.833 0.667 CB 1.330 13 residues pruned to eliminate duplicates Z: 21 12.398 1.843 0.389 0.453 0.850 0.650 CB 1.336 21 residues pruned to eliminate duplicates Z: 22 8.029 1.819 0.174 0.298 0.905 0.429 CB 1.137 22 residues pruned to eliminate duplicates Z: 23 13.902 1.917 0.429 0.426 0.909 0.455 CB 1.285 23 residues pruned to eliminate duplicates Z: 17 13.932 1.951 0.591 0.516 0.938 0.438 CB 1.178 17 residues pruned to eliminate duplicates Z: 23 16.456 1.886 0.654 0.487 0.955 0.500 CB 1.193 23 residues pruned to eliminate duplicates Z: 30 16.554 1.933 0.532 0.457 0.897 0.448 CB 1.210 30 residues pruned to eliminate duplicates Z: 21 11.416 1.849 0.525 0.453 0.800 0.600 CB 1.187 21 residues pruned to eliminate duplicates Z: 23 16.354 1.913 0.636 0.503 0.909 0.682 CB 1.222 23 residues pruned to eliminate duplicates Z: 7 2.811 1.587 0.480 0.416 0.667 0.333 CB 0.800 7 residues pruned to eliminate duplicates Z: 15 7.660 1.872 0.586 0.240 0.714 0.357 CB 1.305 15 residues pruned to eliminate duplicates Z: 24 18.170 1.926 0.739 0.442 0.913 0.478 CB 1.316 24 residues pruned to eliminate duplicates Z: 23 13.135 1.903 0.569 0.366 0.818 0.409 CB 1.324 23 residues pruned to eliminate duplicates Z: 27 16.162 1.969 0.582 0.415 0.885 0.500 CB 1.257 27 residues pruned to eliminate duplicates Z: 23 12.466 1.899 0.554 0.408 0.864 0.409 CB 1.148 23 residues pruned to eliminate duplicates Z: 45 21.967 1.904 0.555 0.469 0.909 0.545 CB 1.269 45 residues pruned to eliminate duplicates Z: 15 9.770 1.914 0.643 0.415 0.786 0.500 CB 1.155 15 residues pruned to eliminate duplicates Z: 31 17.082 1.881 0.543 0.495 0.933 0.600 CB 1.158 31 residues pruned to eliminate duplicates Z: 31 12.395 1.843 0.497 0.371 0.833 0.400 CB 1.131 31 residues pruned to eliminate duplicates Z: 25 11.498 1.853 0.556 0.356 0.833 0.458 CB 1.141 25 residues pruned to eliminate duplicates Z: 15 9.225 1.823 0.516 0.376 0.786 0.357 CB 1.297 15 residues pruned to eliminate duplicates Z: 18 12.335 1.758 0.652 0.585 0.765 0.529 CB 1.241 18 residues pruned to eliminate duplicates Z: 14 12.764 1.824 0.403 0.620 0.846 0.615 N 1.460 14 residues pruned to eliminate duplicates Z: 13 13.824 1.825 0.490 0.554 1.000 0.500 CB 1.391 13 residues pruned to eliminate duplicates Z: 16 14.095 1.875 0.650 0.631 0.733 0.733 N 1.418 16 residues pruned to eliminate duplicates Z: 23 21.098 1.878 0.607 0.693 0.909 0.636 CB 1.374 23 residues pruned to eliminate duplicates Z: 18 14.701 1.891 0.712 0.566 0.706 0.588 CB 1.463 18 residues pruned to eliminate duplicates Z: 21 28.749 1.921 0.934 0.777 0.950 0.700 CB 1.427 21 residues pruned to eliminate duplicates Z: 16 14.685 1.834 0.547 0.736 0.800 0.667 CB 1.352 16 residues pruned to eliminate duplicates Z: 16 16.355 1.862 0.559 0.736 0.933 0.667 CB 1.261 16 residues pruned to eliminate duplicates Z: 15 19.343 1.962 0.669 0.707 0.857 0.714 N 1.526 15 residues pruned to eliminate duplicates Z: 19 20.169 1.895 0.723 0.745 1.000 0.611 CB 1.169 19 residues pruned to eliminate duplicates Z: 18 18.207 1.799 0.940 0.670 0.824 0.471 CB 1.313 18 residues pruned to eliminate duplicates Z: 18 20.804 1.950 0.674 0.737 0.941 0.706 CB 1.328 18 residues pruned to eliminate duplicates Z: 13 13.884 1.809 0.604 0.706 0.917 0.417 CB 1.250 13 residues pruned to eliminate duplicates Z: 21 24.631 1.914 0.911 0.745 0.900 0.600 CB 1.345 21 residues pruned to eliminate duplicates Z: 12 11.684 1.863 0.876 0.648 0.727 0.455 CB 1.207 12 residues pruned to eliminate duplicates Z: 18 27.328 1.984 0.717 0.811 0.941 0.647 CB 1.576 18 residues pruned to eliminate duplicates Z: 21 27.304 1.920 0.827 0.769 1.000 0.700 CB 1.372 21 residues pruned to eliminate duplicates Z: 25 21.601 1.890 0.620 0.633 0.917 0.667 CB 1.386 25 residues pruned to eliminate duplicates Z: 22 24.269 1.917 0.704 0.751 0.952 0.762 CB 1.361 22 residues pruned to eliminate duplicates Z: 22 26.435 1.919 0.820 0.714 0.952 0.762 CB 1.429 22 residues pruned to eliminate duplicates Z: 28 18.176 1.779 0.719 0.615 0.815 0.667 CB 1.259 28 residues pruned to eliminate duplicates Z: 17 9.875 1.737 0.644 0.521 0.875 0.500 CB 0.968 17 residues pruned to eliminate duplicates Z: 9 2.890 1.661 0.192 0.304 0.625 0.250 CB 1.027 9 residues pruned to eliminate duplicates Z: 8 3.035 1.426 0.285 0.354 0.714 0.571 N 1.026 Z: 15 11.820 1.696 0.576 0.686 0.857 0.429 CB 1.163 15 residues pruned to eliminate duplicates 8 1.846 1.708 0.604 0.382 0.571 0.429 CB 0.505 ? Z: 12 5.522 1.603 0.221 0.445 0.818 0.364 CB 1.099 Z: 14 13.140 1.805 0.637 0.829 0.846 0.615 CB 1.097 14 residues pruned to eliminate duplicates Z: 12 13.870 1.856 0.546 0.825 0.909 0.818 CB 1.210 12 residues pruned to eliminate duplicates Z: 17 13.585 1.852 0.497 0.656 0.938 0.500 CB 1.130 17 residues pruned to eliminate duplicates Z: 16 13.814 1.782 0.593 0.820 0.800 0.533 CB 1.191 16 residues pruned to eliminate duplicates Z: 17 12.369 1.866 0.554 0.606 0.875 0.500 CB 1.102 17 residues pruned to eliminate duplicates Z: 24 11.378 1.779 0.471 0.480 0.826 0.478 CB 1.120 24 residues pruned to eliminate duplicates Z: 20 10.095 1.764 0.338 0.595 0.842 0.684 CB 1.064 20 residues pruned to eliminate duplicates Z: 18 11.861 1.842 0.410 0.627 0.882 0.588 CB 1.114 18 residues pruned to eliminate duplicates Z: 17 14.111 1.907 0.617 0.607 0.875 0.500 CB 1.181 17 residues pruned to eliminate duplicates Z: 12 17.521 1.925 0.610 0.871 0.909 0.818 CB 1.367 12 residues pruned to eliminate duplicates 6 1.782 1.884 -0.250 0.296 0.600 0.400 CB 1.180 ? Z: 21 14.731 1.789 0.702 0.582 0.900 0.550 CB 1.111 24 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 6 D: 26 E: 20 F: 15 G: 13 H: 44 I: 57 J: 26 CC for partial structure against native data = 33.01 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.511, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.680, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.695, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.696, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.695, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.693, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 959 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 261 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 12.971 1.836 0.480 0.365 0.826 0.391 CB 1.393 B: 13 16.228 1.868 0.698 0.617 0.917 0.750 CB 1.442 C: 17 26.681 1.926 0.794 0.855 0.938 0.688 CB 1.520 D: 20 23.042 1.898 0.565 0.818 0.895 0.789 CB 1.510 16 residues pruned to eliminate duplicates E: 21 25.327 1.927 0.441 0.920 0.950 0.750 CB 1.512 21 residues pruned to eliminate duplicates F: 8 8.087 1.755 0.828 0.412 0.857 0.571 CB 1.219 G: 8 8.290 1.791 0.376 0.577 0.857 0.714 CB 1.377 H: 13 17.602 1.900 0.568 0.881 1.000 0.667 CB 1.235 I: 22 30.011 1.871 0.780 0.898 1.000 0.810 CB 1.406 21 residues pruned to eliminate duplicates J: 12 20.045 1.927 0.852 0.918 1.000 0.909 CB 1.194 13 residues pruned to eliminate duplicates K: 13 6.786 1.796 0.185 0.287 0.917 0.583 CB 1.276 13 residues pruned to eliminate duplicates L: 17 22.827 1.893 0.714 0.810 0.938 0.625 CB 1.432 18 residues pruned to eliminate duplicates M: 24 15.901 1.915 0.618 0.462 0.870 0.609 CB 1.279 N: 8 4.874 1.628 0.422 0.534 0.857 0.571 CB 0.898 O: 21 30.691 1.921 0.799 0.906 0.950 0.900 CB 1.486 21 residues pruned to eliminate duplicates P: 14 7.485 1.804 0.369 0.363 0.769 0.385 CB 1.265 14 residues pruned to eliminate duplicates Q: 18 26.394 1.915 1.057 0.887 0.941 0.412 CB 1.245 18 residues pruned to eliminate duplicates R: 11 13.478 1.692 0.488 0.734 1.000 0.400 CB 1.373 11 residues pruned to eliminate duplicates S: 23 31.348 1.824 1.040 0.856 1.000 0.682 CB 1.325 22 residues pruned to eliminate duplicates T: 13 14.994 1.642 0.816 0.875 1.000 0.917 CB 1.056 U: 8 8.828 1.931 0.326 0.684 0.857 0.571 CB 1.284 V: 6 2.040 1.563 0.203 0.288 0.600 0.400 CB 1.026 W: 21 26.858 1.818 0.713 0.915 0.900 0.800 CB 1.515 21 residues pruned to eliminate duplicates X: 13 16.753 1.860 0.660 0.871 1.000 0.583 CB 1.143 13 residues pruned to eliminate duplicates Y: 9 11.191 1.788 0.397 0.846 0.875 0.625 CB 1.345 Z: 18 6.464 1.759 0.178 0.412 0.647 0.294 CB 1.281 6 residues pruned to eliminate duplicates Z: 8 4.985 1.775 0.224 0.462 0.857 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 9 9.230 1.690 0.128 0.843 1.000 0.500 CB 1.274 8 residues pruned to eliminate duplicates Z: 8 9.631 1.758 0.638 0.765 0.857 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 18 22.490 1.802 0.809 0.862 0.882 0.588 N 1.392 18 residues pruned to eliminate duplicates Z: 6 8.179 1.607 0.559 0.621 1.000 0.400 CA 1.303 6 residues pruned to eliminate duplicates Z: 15 11.706 1.769 0.639 0.830 0.929 0.571 CB 0.874 15 residues pruned to eliminate duplicates Z: 14 15.322 1.636 0.741 0.883 0.923 0.846 CB 1.168 13 residues pruned to eliminate duplicates Z: 10 10.398 1.832 0.462 0.596 0.889 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 9 9.104 1.716 0.565 0.567 0.750 0.375 CB 1.497 Z: 20 10.296 1.608 0.596 0.549 0.842 0.579 CB 1.042 20 residues pruned to eliminate duplicates Z: 11 18.969 1.797 0.759 0.872 0.900 0.900 CB 1.538 9 residues pruned to eliminate duplicates Z: 21 25.408 1.879 0.757 0.873 0.950 0.750 CB 1.319 21 residues pruned to eliminate duplicates Z: 12 15.619 1.735 0.637 0.844 0.909 0.818 CB 1.356 12 residues pruned to eliminate duplicates Z: 16 26.727 1.955 0.606 0.900 1.000 0.933 CB 1.570 16 residues pruned to eliminate duplicates Z: 13 14.522 1.708 0.521 0.736 0.833 0.667 O 1.567 13 residues pruned to eliminate duplicates Z: 21 15.028 1.912 0.354 0.486 0.950 0.600 CB 1.386 21 residues pruned to eliminate duplicates Z: 6 7.650 1.912 0.327 0.554 1.000 0.800 CB 1.279 Z: 12 3.653 1.627 0.618 0.229 0.455 0.273 N 1.262 Z: 12 9.921 1.663 0.634 0.745 0.818 0.455 CB 1.080 7 residues pruned to eliminate duplicates Z: 25 13.171 1.793 0.472 0.394 0.917 0.583 CB 1.243 25 residues pruned to eliminate duplicates Z: 6 8.685 1.710 0.661 0.629 0.800 0.400 CA 1.514 6 residues pruned to eliminate duplicates Z: 14 4.052 1.540 0.568 0.181 0.692 0.308 CB 0.988 Z: 11 8.200 1.595 0.429 0.847 0.900 0.800 CB 0.938 10 residues pruned to eliminate duplicates Z: 10 10.754 1.764 0.385 0.838 1.000 0.889 CB 1.096 10 residues pruned to eliminate duplicates Z: 13 14.791 1.876 0.578 0.899 1.000 0.750 CB 1.031 13 residues pruned to eliminate duplicates Z: 15 20.678 1.852 0.530 0.887 0.929 0.786 CA 1.515 15 residues pruned to eliminate duplicates Z: 7 5.184 1.714 0.060 0.585 0.833 0.833 CB 1.289 Z: 7 3.079 1.639 0.305 0.514 0.667 0.500 CB 0.870 7 residues pruned to eliminate duplicates Z: 17 16.313 1.800 0.828 0.593 0.875 0.438 CB 1.297 17 residues pruned to eliminate duplicates Z: 20 11.450 1.781 0.520 0.434 0.842 0.579 CB 1.234 20 residues pruned to eliminate duplicates Z: 11 3.857 1.589 0.241 0.223 0.700 0.400 CB 1.222 Z: 15 17.707 1.910 0.673 0.903 0.857 0.500 CB 1.232 15 residues pruned to eliminate duplicates Z: 10 15.190 1.956 0.545 0.713 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 14 12.052 1.806 0.731 0.924 0.923 0.846 CB 0.813 8 residues pruned to eliminate duplicates Z: 8 8.580 1.650 0.624 0.709 0.857 0.429 CB 1.169 11 residues pruned to eliminate duplicates Z: 11 4.701 1.585 0.585 0.433 0.600 0.200 CB 1.057 Z: 6 4.458 1.627 0.420 0.704 0.800 0.600 CB 0.896 Z: 6 2.184 1.455 0.754 0.328 0.600 0.400 CB 0.770 Z: 8 4.351 1.611 0.250 0.501 0.714 0.571 N 1.142 8 residues pruned to eliminate duplicates Z: 7 4.500 1.500 0.726 0.671 0.833 0.500 CB 0.727 7 residues pruned to eliminate duplicates Z: 9 10.990 1.787 0.332 0.880 0.875 0.875 CB 1.352 9 residues pruned to eliminate duplicates Z: 10 5.333 1.534 0.712 0.543 1.000 0.556 CB 0.649 17 residues pruned to eliminate duplicates Z: 10 9.971 1.640 0.702 0.861 1.000 0.889 CB 0.875 10 residues pruned to eliminate duplicates Z: 17 10.329 1.780 0.409 0.327 0.812 0.438 CB 1.532 Z: 6 8.316 1.889 0.787 0.456 0.800 0.600 N 1.441 6 residues pruned to eliminate duplicates Z: 27 14.629 1.832 0.563 0.409 0.885 0.462 CB 1.246 30 residues pruned to eliminate duplicates Z: 21 26.187 1.851 0.553 0.933 1.000 0.950 CB 1.422 21 residues pruned to eliminate duplicates Z: 15 18.434 1.850 0.592 0.811 0.929 0.643 N 1.374 15 residues pruned to eliminate duplicates Z: 8 7.314 1.820 0.207 0.745 1.000 0.857 CB 1.011 8 residues pruned to eliminate duplicates Z: 7 4.775 1.465 0.488 0.384 0.833 0.500 CB 1.213 Z: 9 10.517 1.761 0.131 0.912 1.000 1.000 CB 1.322 9 residues pruned to eliminate duplicates Z: 10 3.218 1.600 0.316 0.283 0.556 0.556 CB 1.170 Z: 21 29.537 1.872 0.809 0.882 1.000 0.800 CB 1.411 21 residues pruned to eliminate duplicates Z: 26 12.320 1.821 0.604 0.438 0.840 0.320 CB 1.071 26 residues pruned to eliminate duplicates Z: 9 4.180 1.463 0.052 0.405 0.875 0.500 CB 1.212 7 1.693 1.349 0.652 0.503 0.667 0.333 CB 0.463 ? Z: 6 6.293 1.555 0.343 0.546 1.000 0.400 O 1.288 Z: 9 8.677 1.615 0.607 0.838 0.750 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 7 3.306 1.791 0.326 0.234 0.667 0.667 CB 1.161 4 residues pruned to eliminate duplicates Z: 11 4.195 1.479 0.535 0.248 0.700 0.200 CB 1.116 Z: 8 7.644 1.585 0.660 0.758 0.857 0.714 CB 1.019 8 residues pruned to eliminate duplicates Z: 14 4.641 1.599 0.244 0.252 0.692 0.385 CB 1.242 18 residues pruned to eliminate duplicates Z: 10 9.453 1.804 0.491 0.576 0.889 0.667 CB 1.225 10 residues pruned to eliminate duplicates Z: 9 2.036 1.721 -0.100 0.408 0.500 0.250 CB 1.025 Z: 6 4.938 1.428 0.617 0.465 0.800 0.800 N 1.238 Z: 12 3.817 1.522 0.174 0.555 0.727 0.455 CB 0.839 Z: 11 2.905 1.491 0.107 0.254 0.700 0.400 CB 1.055 Z: 9 2.881 1.600 0.114 0.355 0.625 0.500 CB 1.069 9 residues pruned to eliminate duplicates Z: 8 8.087 1.395 0.845 0.826 0.857 0.714 O 1.045 7 residues pruned to eliminate duplicates Z: 9 6.031 1.714 -0.038 0.889 1.000 0.875 CB 0.931 9 residues pruned to eliminate duplicates Z: 13 6.106 1.705 0.252 0.455 0.833 0.667 CB 1.037 13 residues pruned to eliminate duplicates Z: 6 7.445 1.674 0.852 0.718 1.000 0.800 CB 0.882 6 residues pruned to eliminate duplicates Z: 17 24.857 1.945 0.697 0.842 0.875 0.750 CB 1.604 17 residues pruned to eliminate duplicates Z: 9 7.350 1.575 0.729 0.762 0.750 0.625 CB 1.008 9 residues pruned to eliminate duplicates Z: 6 3.544 1.253 0.438 0.398 1.000 0.600 CB 0.979 Z: 7 12.519 1.916 0.416 0.845 1.000 1.000 CA 1.400 7 residues pruned to eliminate duplicates Z: 11 6.444 1.487 0.450 0.780 1.000 0.700 CB 0.738 Z: 16 5.188 1.434 0.487 0.301 0.733 0.333 CB 1.069 3 residues pruned to eliminate duplicates Z: 7 2.116 1.352 0.174 0.319 0.667 0.333 N 0.998 Z: 11 8.785 1.837 0.363 0.360 0.900 0.500 CB 1.434 10 residues pruned to eliminate duplicates Z: 9 2.596 1.541 0.524 0.118 0.500 0.250 N 1.264 Z: 22 11.815 1.852 0.374 0.431 0.810 0.429 CB 1.345 22 residues pruned to eliminate duplicates Z: 7 2.336 1.935 0.075 0.473 1.000 0.833 CB 0.471 Z: 8 3.006 1.553 0.255 0.343 0.714 0.286 N 0.967 Z: 15 9.131 1.753 0.342 0.339 0.929 0.500 CB 1.332 13 residues pruned to eliminate duplicates Z: 8 3.535 1.470 0.322 0.302 0.714 0.286 N 1.200 8 residues pruned to eliminate duplicates Z: 10 3.949 1.528 0.458 0.438 0.667 0.111 CB 0.945 10 residues pruned to eliminate duplicates Z: 17 14.250 1.881 0.349 0.561 0.938 0.688 CB 1.411 23 residues pruned to eliminate duplicates Z: 6 2.536 1.294 0.088 0.616 0.800 0.400 O 0.902 6 1.365 1.421 -0.250 0.380 0.800 0.600 CB 0.814 ? Z: 9 3.046 1.615 0.290 0.296 0.750 0.250 CB 0.866 6 residues pruned to eliminate duplicates Z: 7 8.898 1.540 0.544 0.657 1.000 0.833 O 1.319 5 residues pruned to eliminate duplicates Z: 10 7.117 1.556 0.552 0.793 0.778 0.556 CB 0.977 Z: 8 7.401 1.435 0.662 0.877 0.857 0.857 O 0.994 8 residues pruned to eliminate duplicates Z: 13 5.258 1.518 0.418 0.309 0.833 0.417 CB 1.046 Z: 6 3.998 1.644 0.628 0.533 0.800 0.600 CB 0.809 6 residues pruned to eliminate duplicates Z: 6 4.451 1.666 0.247 0.356 0.800 0.200 CB 1.399 Z: 6 3.367 1.338 0.940 0.460 0.600 0.600 N 1.007 Z: 13 8.705 1.740 0.198 0.555 0.833 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 10 5.232 1.610 0.432 0.431 0.778 0.444 CB 1.044 10 residues pruned to eliminate duplicates Z: 13 7.823 1.679 0.542 0.312 0.833 0.417 CB 1.289 13 residues pruned to eliminate duplicates Z: 15 15.485 1.639 0.542 0.888 1.000 0.714 CB 1.179 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.531 1.626 0.379 0.481 0.875 0.250 CB 1.200 9 residues pruned to eliminate duplicates Z: 6 8.991 1.543 0.565 0.840 1.000 0.800 CB 1.242 Z: 7 3.260 1.437 0.024 0.667 0.833 0.667 CB 0.930 7 residues pruned to eliminate duplicates Z: 6 3.902 1.482 0.151 0.603 0.800 0.600 CB 1.159 6 residues pruned to eliminate duplicates Z: 13 6.970 1.501 0.335 0.592 0.750 0.167 CB 1.226 8 residues pruned to eliminate duplicates Z: 23 23.259 1.812 0.621 0.832 0.864 0.591 CB 1.467 23 residues pruned to eliminate duplicates Z: 15 24.961 1.974 0.634 0.846 0.929 0.714 CB 1.655 15 residues pruned to eliminate duplicates Z: 18 25.136 1.951 0.686 0.828 0.941 0.765 CB 1.483 18 residues pruned to eliminate duplicates Z: 17 18.257 1.804 1.084 0.572 0.812 0.562 N 1.394 17 residues pruned to eliminate duplicates Z: 19 27.350 1.962 0.858 0.841 0.944 0.722 CB 1.397 19 residues pruned to eliminate duplicates Z: 27 17.496 1.785 0.489 0.579 0.846 0.615 CB 1.414 27 residues pruned to eliminate duplicates Z: 11 12.902 1.847 0.610 0.512 1.000 0.500 N 1.356 11 residues pruned to eliminate duplicates Z: 14 23.359 1.981 0.688 0.876 1.000 0.846 CB 1.408 14 residues pruned to eliminate duplicates Z: 14 21.230 2.004 0.847 0.805 0.769 0.692 CB 1.584 14 residues pruned to eliminate duplicates Z: 22 18.560 1.800 0.673 0.679 0.857 0.571 CB 1.330 22 residues pruned to eliminate duplicates Z: 17 22.807 1.884 0.686 0.742 0.938 0.625 CB 1.541 17 residues pruned to eliminate duplicates Z: 21 24.625 1.864 0.753 0.757 0.950 0.750 CB 1.411 21 residues pruned to eliminate duplicates Z: 26 25.710 1.814 0.727 0.688 0.920 0.520 CB 1.502 26 residues pruned to eliminate duplicates Z: 21 23.029 1.871 0.813 0.776 0.850 0.650 CB 1.399 21 residues pruned to eliminate duplicates Z: 19 16.036 1.805 0.596 0.513 0.944 0.500 CB 1.371 19 residues pruned to eliminate duplicates Z: 21 19.497 1.863 0.583 0.687 0.900 0.600 CB 1.384 21 residues pruned to eliminate duplicates Z: 18 26.873 1.980 0.907 0.824 0.882 0.529 CB 1.478 18 residues pruned to eliminate duplicates Z: 11 9.709 1.832 0.994 0.632 0.700 0.200 CB 1.061 11 residues pruned to eliminate duplicates Z: 21 21.601 1.890 0.577 0.731 0.900 0.650 CB 1.463 21 residues pruned to eliminate duplicates Z: 20 27.124 1.919 0.971 0.804 0.842 0.632 CB 1.497 20 residues pruned to eliminate duplicates Z: 23 25.657 1.847 0.901 0.787 0.864 0.636 CB 1.402 22 residues pruned to eliminate duplicates Z: 7 6.020 1.963 0.259 0.891 1.000 1.000 CB 0.715 7 residues pruned to eliminate duplicates Z: 6 4.051 1.997 0.287 0.823 1.000 1.000 CB 0.533 6 residues pruned to eliminate duplicates Z: 8 8.156 1.971 0.769 0.610 1.000 0.714 CB 0.797 8 residues pruned to eliminate duplicates Z: 8 6.076 1.953 0.138 0.761 1.000 1.000 CB 0.819 8 residues pruned to eliminate duplicates Z: 19 14.846 1.751 0.369 0.890 1.000 0.944 CB 1.050 19 residues pruned to eliminate duplicates Z: 11 8.141 1.909 0.310 0.784 0.900 0.800 CB 0.891 11 residues pruned to eliminate duplicates Z: 15 9.454 1.827 0.432 0.709 0.929 0.643 CB 0.860 15 residues pruned to eliminate duplicates Z: 7 11.725 1.817 0.763 0.688 0.833 0.667 CB 1.510 7 residues pruned to eliminate duplicates Z: 7 11.333 1.922 0.629 0.656 1.000 0.667 CB 1.278 7 residues pruned to eliminate duplicates Z: 7 12.263 1.958 0.556 0.791 1.000 0.667 CB 1.273 7 residues pruned to eliminate duplicates Z: 11 12.807 1.665 0.826 0.677 0.900 0.600 CB 1.258 11 residues pruned to eliminate duplicates Z: 15 12.946 1.715 0.538 0.872 1.000 0.643 CB 0.956 15 residues pruned to eliminate duplicates Z: 15 8.874 1.669 0.520 0.630 0.786 0.714 CB 1.053 15 residues pruned to eliminate duplicates Z: 12 18.575 1.735 0.743 0.793 1.000 0.727 CB 1.432 12 residues pruned to eliminate duplicates Z: 8 5.590 1.457 0.681 0.664 0.714 0.571 N 1.038 8 residues pruned to eliminate duplicates Z: 10 7.120 1.609 0.889 0.480 0.889 0.444 CB 0.897 10 residues pruned to eliminate duplicates Z: 8 5.532 1.558 0.766 0.583 0.857 0.429 CB 0.819 8 residues pruned to eliminate duplicates Z: 7 8.590 1.989 0.540 0.616 0.833 0.667 CB 1.231 7 residues pruned to eliminate duplicates Z: 6 7.788 1.621 1.311 0.471 1.000 0.600 CA 0.957 6 residues pruned to eliminate duplicates Z: 8 6.265 1.954 0.431 0.494 0.857 0.571 CB 0.994 8 residues pruned to eliminate duplicates Z: 12 6.447 1.822 0.427 0.493 0.818 0.545 CB 0.921 7 residues pruned to eliminate duplicates Z: 7 5.870 1.388 0.822 0.418 1.000 0.500 N 1.033 5 residues pruned to eliminate duplicates Z: 6 3.332 1.293 0.757 0.421 0.800 0.800 N 0.890 6 residues pruned to eliminate duplicates Z: 6 3.713 1.564 0.383 0.441 0.800 0.600 N 1.020 4 residues pruned to eliminate duplicates Z: 6 9.296 1.754 0.624 0.777 0.800 0.600 O 1.429 6 residues pruned to eliminate duplicates Z: 11 14.896 1.707 0.654 0.836 1.000 0.700 O 1.249 11 residues pruned to eliminate duplicates Z: 9 9.417 1.783 0.658 0.559 0.750 0.250 CB 1.419 9 residues pruned to eliminate duplicates Z: 10 8.367 1.725 0.496 0.500 0.778 0.333 CB 1.389 10 residues pruned to eliminate duplicates Z: 12 12.268 1.741 0.470 0.598 0.909 0.636 O 1.447 12 residues pruned to eliminate duplicates Z: 11 12.435 1.777 0.529 0.726 0.800 0.700 CB 1.475 11 residues pruned to eliminate duplicates Z: 10 10.691 1.739 0.545 0.648 0.778 0.556 O 1.486 10 residues pruned to eliminate duplicates Z: 13 9.232 1.683 0.525 0.525 0.750 0.417 CB 1.351 13 residues pruned to eliminate duplicates Z: 13 11.609 1.728 0.397 0.635 0.833 0.583 N 1.468 13 residues pruned to eliminate duplicates Z: 11 8.469 1.718 0.534 0.627 0.600 0.300 CB 1.503 11 residues pruned to eliminate duplicates Z: 10 7.240 1.556 0.715 0.433 0.778 0.333 N 1.245 10 residues pruned to eliminate duplicates Z: 10 8.354 1.814 0.202 0.779 0.778 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 10 7.128 1.729 0.061 0.673 0.889 0.667 CB 1.242 10 residues pruned to eliminate duplicates Z: 21 9.589 1.821 0.472 0.404 0.650 0.550 CB 1.361 23 residues pruned to eliminate duplicates Z: 8 13.422 1.889 0.468 0.883 1.000 1.000 CB 1.324 8 residues pruned to eliminate duplicates Z: 12 5.956 1.694 0.240 0.435 0.727 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 10 7.603 1.801 0.481 0.645 0.889 0.778 CB 0.934 10 residues pruned to eliminate duplicates Z: 23 19.603 1.920 0.720 0.622 0.864 0.636 CB 1.306 25 residues pruned to eliminate duplicates Z: 10 7.684 1.793 0.274 0.728 0.778 0.556 CB 1.173 10 residues pruned to eliminate duplicates Z: 26 16.094 1.870 0.503 0.543 0.840 0.520 CB 1.307 26 residues pruned to eliminate duplicates Z: 25 18.087 1.951 0.425 0.598 0.875 0.625 CB 1.382 25 residues pruned to eliminate duplicates Z: 6 4.602 1.371 0.947 0.290 0.800 0.400 N 1.221 6 residues pruned to eliminate duplicates Z: 24 15.253 1.806 0.487 0.433 0.913 0.478 CB 1.391 23 residues pruned to eliminate duplicates Z: 11 12.564 2.051 0.549 0.665 0.800 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 20 19.300 1.891 0.588 0.525 0.947 0.579 CB 1.519 21 residues pruned to eliminate duplicates Z: 12 11.342 1.703 0.686 0.793 0.909 0.545 CB 1.014 12 residues pruned to eliminate duplicates Z: 19 18.660 1.909 0.622 0.485 0.944 0.500 CB 1.528 19 residues pruned to eliminate duplicates Z: 17 13.841 1.908 0.366 0.707 0.875 0.625 CB 1.257 17 residues pruned to eliminate duplicates Z: 19 13.463 1.917 0.435 0.573 0.833 0.444 CB 1.290 19 residues pruned to eliminate duplicates Z: 29 15.907 1.780 0.500 0.372 0.929 0.500 N 1.391 31 residues pruned to eliminate duplicates Z: 8 9.251 1.951 0.358 0.764 0.714 0.429 CB 1.462 8 residues pruned to eliminate duplicates Z: 20 11.982 1.918 0.221 0.398 0.895 0.316 CB 1.461 20 residues pruned to eliminate duplicates Z: 13 6.249 1.798 0.253 0.162 0.833 0.333 CB 1.451 13 residues pruned to eliminate duplicates Z: 27 15.755 1.892 0.483 0.429 0.808 0.538 CB 1.468 27 residues pruned to eliminate duplicates Z: 30 18.543 1.905 0.392 0.443 0.897 0.483 CB 1.537 30 residues pruned to eliminate duplicates Z: 21 8.430 1.681 0.249 0.259 0.850 0.350 N 1.390 21 residues pruned to eliminate duplicates Z: 29 14.212 1.846 0.353 0.364 0.893 0.464 CB 1.394 29 residues pruned to eliminate duplicates Z: 17 7.604 1.744 0.311 0.302 0.750 0.562 N 1.383 17 residues pruned to eliminate duplicates Z: 22 8.423 1.750 0.333 0.251 0.762 0.476 N 1.376 22 residues pruned to eliminate duplicates Z: 19 7.398 1.758 0.262 0.252 0.778 0.333 CB 1.344 19 residues pruned to eliminate duplicates Z: 18 6.474 1.665 0.357 0.228 0.706 0.353 CB 1.352 18 residues pruned to eliminate duplicates Z: 19 8.583 1.719 0.343 0.323 0.778 0.556 CB 1.369 19 residues pruned to eliminate duplicates Z: 18 8.566 1.738 0.248 0.276 0.882 0.471 CB 1.398 18 residues pruned to eliminate duplicates Z: 21 8.225 1.753 0.313 0.252 0.750 0.450 N 1.416 21 residues pruned to eliminate duplicates Z: 36 20.461 1.850 0.495 0.433 0.914 0.514 CB 1.466 36 residues pruned to eliminate duplicates Z: 20 9.141 1.744 0.363 0.268 0.842 0.316 CB 1.365 20 residues pruned to eliminate duplicates Z: 17 10.374 1.800 0.369 0.370 0.812 0.688 N 1.488 17 residues pruned to eliminate duplicates Z: 17 9.654 1.769 0.564 0.357 0.750 0.438 CB 1.357 17 residues pruned to eliminate duplicates Z: 18 9.334 1.780 0.436 0.290 0.824 0.353 CB 1.362 17 residues pruned to eliminate duplicates Z: 12 7.845 1.549 0.593 0.761 0.818 0.545 CB 0.929 37 residues pruned to eliminate duplicates Z: 11 10.046 1.564 0.574 0.676 0.900 0.300 CB 1.219 11 residues pruned to eliminate duplicates Z: 14 12.659 1.457 0.770 0.835 1.000 0.615 CB 1.019 12 residues pruned to eliminate duplicates Z: 14 8.455 1.518 0.773 0.641 0.923 0.615 CB 0.827 14 residues pruned to eliminate duplicates Z: 6 4.876 1.689 0.931 0.788 0.800 0.800 CB 0.649 6 residues pruned to eliminate duplicates Z: 14 6.304 1.715 0.429 0.387 0.692 0.462 CB 1.162 14 residues pruned to eliminate duplicates Z: 8 4.602 1.807 0.188 0.425 0.571 0.286 CB 1.532 8 residues pruned to eliminate duplicates Z: 11 7.393 1.707 0.353 0.594 0.700 0.300 CB 1.322 11 residues pruned to eliminate duplicates Z: 10 5.664 1.735 0.431 0.410 0.556 0.333 N 1.504 10 residues pruned to eliminate duplicates Z: 11 6.915 1.771 0.138 0.585 0.700 0.200 CB 1.429 11 residues pruned to eliminate duplicates Z: 10 4.413 1.652 0.256 0.344 0.667 0.333 N 1.260 10 residues pruned to eliminate duplicates Z: 8 3.358 1.765 0.157 0.363 0.714 0.571 N 1.008 8 residues pruned to eliminate duplicates Z: 10 4.786 1.632 0.259 0.358 0.778 0.556 N 1.163 10 residues pruned to eliminate duplicates Z: 6 4.534 1.687 0.383 0.517 0.800 0.400 N 1.068 6 residues pruned to eliminate duplicates Z: 10 4.634 1.647 0.475 0.264 0.667 0.333 CB 1.249 10 residues pruned to eliminate duplicates Z: 8 6.775 1.724 0.375 0.461 0.857 0.857 N 1.311 8 residues pruned to eliminate duplicates Z: 22 8.585 1.723 0.323 0.300 0.810 0.619 CB 1.268 22 residues pruned to eliminate duplicates Z: 21 12.128 1.726 0.577 0.420 0.800 0.500 CB 1.353 21 residues pruned to eliminate duplicates Z: 14 9.677 1.802 0.539 0.495 0.769 0.615 CB 1.264 14 residues pruned to eliminate duplicates Z: 19 11.391 1.823 0.533 0.447 0.778 0.444 CB 1.305 19 residues pruned to eliminate duplicates Z: 13 10.782 1.805 0.563 0.493 0.833 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 13 10.293 1.819 0.497 0.561 0.833 0.583 CB 1.234 13 residues pruned to eliminate duplicates Z: 12 14.634 1.961 0.519 0.638 0.909 0.727 CB 1.432 12 residues pruned to eliminate duplicates Z: 13 10.626 1.849 0.623 0.420 0.917 0.583 CB 1.212 13 residues pruned to eliminate duplicates Z: 17 10.913 1.861 0.385 0.417 0.938 0.438 CB 1.231 17 residues pruned to eliminate duplicates Z: 13 8.575 1.875 0.282 0.421 0.917 0.583 CB 1.221 13 residues pruned to eliminate duplicates Z: 25 16.059 1.868 0.464 0.400 0.917 0.458 CB 1.453 25 residues pruned to eliminate duplicates Z: 28 12.774 1.867 0.240 0.381 0.926 0.481 CB 1.301 28 residues pruned to eliminate duplicates Z: 20 12.571 1.829 0.527 0.359 0.895 0.579 CB 1.343 20 residues pruned to eliminate duplicates Z: 31 15.079 1.874 0.478 0.363 0.833 0.433 CB 1.382 31 residues pruned to eliminate duplicates Z: 10 11.320 1.908 0.510 0.504 0.889 0.444 CB 1.467 10 residues pruned to eliminate duplicates Z: 23 13.334 1.867 0.417 0.394 0.864 0.500 CB 1.392 23 residues pruned to eliminate duplicates Z: 21 16.793 1.899 0.499 0.476 0.950 0.600 CB 1.422 21 residues pruned to eliminate duplicates Z: 26 17.957 1.901 0.643 0.448 0.920 0.600 CB 1.319 26 residues pruned to eliminate duplicates Z: 21 17.461 1.874 0.645 0.524 0.950 0.600 CB 1.301 21 residues pruned to eliminate duplicates Z: 22 14.268 1.946 0.524 0.438 0.857 0.429 CB 1.306 22 residues pruned to eliminate duplicates Z: 38 16.117 1.831 0.389 0.424 0.865 0.432 CB 1.303 38 residues pruned to eliminate duplicates Z: 33 15.345 1.813 0.513 0.391 0.844 0.594 CB 1.315 33 residues pruned to eliminate duplicates Z: 46 17.981 1.807 0.504 0.410 0.822 0.489 CB 1.319 46 residues pruned to eliminate duplicates Z: 30 15.473 1.790 0.685 0.368 0.862 0.448 CB 1.273 30 residues pruned to eliminate duplicates Z: 32 14.417 1.850 0.508 0.332 0.903 0.452 CB 1.235 32 residues pruned to eliminate duplicates Z: 10 5.033 1.793 0.311 0.296 0.778 0.333 CB 1.153 10 residues pruned to eliminate duplicates Z: 8 4.741 2.008 0.072 0.279 0.857 0.429 CB 1.247 8 residues pruned to eliminate duplicates Z: 32 15.497 1.884 0.563 0.429 0.839 0.484 CB 1.214 32 residues pruned to eliminate duplicates Z: 37 18.822 1.919 0.522 0.454 0.917 0.500 CB 1.228 37 residues pruned to eliminate duplicates Z: 15 10.518 1.969 0.375 0.393 0.857 0.500 CB 1.356 15 residues pruned to eliminate duplicates Z: 31 17.848 1.910 0.619 0.473 0.900 0.633 CB 1.203 31 residues pruned to eliminate duplicates Z: 36 17.181 1.892 0.505 0.467 0.857 0.600 CB 1.231 36 residues pruned to eliminate duplicates Z: 17 11.707 1.862 0.475 0.480 0.875 0.625 CB 1.243 17 residues pruned to eliminate duplicates Z: 42 16.404 1.842 0.410 0.385 0.878 0.512 CB 1.270 42 residues pruned to eliminate duplicates Z: 26 13.880 1.798 0.543 0.462 0.840 0.440 CB 1.239 26 residues pruned to eliminate duplicates Z: 25 10.093 1.847 0.398 0.320 0.792 0.458 CB 1.230 25 residues pruned to eliminate duplicates Z: 16 5.696 1.534 0.284 0.474 0.800 0.267 CB 0.958 16 residues pruned to eliminate duplicates Z: 14 8.397 1.629 0.510 0.446 0.846 0.385 CB 1.183 14 residues pruned to eliminate duplicates Z: 9 6.193 1.754 0.440 0.509 0.750 0.125 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 6.560 1.748 0.588 0.533 0.625 0.250 CB 1.294 9 residues pruned to eliminate duplicates Z: 19 17.524 1.817 0.529 0.784 0.889 0.667 N 1.302 19 residues pruned to eliminate duplicates Z: 24 10.476 1.660 0.438 0.524 0.783 0.565 CB 1.142 24 residues pruned to eliminate duplicates Z: 14 7.801 1.569 0.542 0.621 0.769 0.385 N 1.037 22 residues pruned to eliminate duplicates Z: 16 17.406 1.862 0.786 0.820 0.800 0.467 CB 1.280 16 residues pruned to eliminate duplicates Z: 20 12.033 1.834 0.560 0.429 0.895 0.474 CB 1.161 20 residues pruned to eliminate duplicates Z: 15 13.575 1.847 0.664 0.755 0.929 0.714 CB 1.013 15 residues pruned to eliminate duplicates Z: 21 14.343 1.821 0.594 0.583 0.850 0.500 CB 1.200 21 residues pruned to eliminate duplicates Z: 35 16.104 1.740 0.575 0.455 0.853 0.412 CB 1.237 14 residues pruned to eliminate duplicates Z: 14 17.210 1.903 0.824 0.900 0.923 0.615 CB 1.064 14 residues pruned to eliminate duplicates Z: 37 15.177 1.714 0.536 0.521 0.778 0.417 CB 1.210 46 residues pruned to eliminate duplicates Z: 12 13.623 1.846 0.673 0.666 0.909 0.545 CB 1.254 12 residues pruned to eliminate duplicates Z: 22 15.785 1.809 0.694 0.580 0.905 0.524 CB 1.151 22 residues pruned to eliminate duplicates Z: 36 13.675 1.733 0.545 0.464 0.800 0.343 CB 1.120 36 residues pruned to eliminate duplicates Z: 23 15.400 1.813 0.555 0.557 0.909 0.500 CB 1.212 23 residues pruned to eliminate duplicates Z: 24 15.330 1.801 0.589 0.605 0.913 0.435 CB 1.108 24 residues pruned to eliminate duplicates Z: 19 14.914 1.821 0.637 0.547 0.944 0.667 CB 1.192 19 residues pruned to eliminate duplicates Z: 27 13.114 1.736 0.507 0.494 0.846 0.538 CB 1.169 27 residues pruned to eliminate duplicates Z: 12 3.156 1.507 0.096 0.359 0.727 0.455 CB 0.923 12 residues pruned to eliminate duplicates Z: 27 10.908 1.701 0.446 0.405 0.808 0.462 CB 1.189 27 residues pruned to eliminate duplicates 216 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 23 D: 21 E: 14 F: 44 G: 58 H: 42 CC for partial structure against native data = 31.15 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.530, Connect. = 0.741 for dens.mod. cycle 1 = 0.303, Contrast = 0.599, Connect. = 0.760 for dens.mod. cycle 2 = 0.304, Contrast = 0.721, Connect. = 0.790 for dens.mod. cycle 3 = 0.303, Contrast = 0.713, Connect. = 0.788 for dens.mod. cycle 4 = 0.304, Contrast = 0.725, Connect. = 0.789 for dens.mod. cycle 5 = 0.304, Contrast = 0.720, Connect. = 0.790 for dens.mod. cycle 6 = 0.304, Contrast = 0.723, Connect. = 0.791 for dens.mod. cycle 7 = 0.304, Contrast = 0.720, Connect. = 0.792 for dens.mod. cycle 8 = 0.304, Contrast = 0.720, Connect. = 0.793 for dens.mod. cycle 9 = 0.304, Contrast = 0.717, Connect. = 0.793 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.43 - 4.29 - 3.74 - 3.34 - 3.11 - 2.93 - 2.78 - 2.66 - 2.56 - 2.47 0.690 0.703 0.719 0.752 0.644 0.600 0.560 0.486 0.394 0.383 0.800 0.817 0.841 0.909 0.789 0.724 0.660 0.573 0.461 0.446 N 1424 1423 1416 1420 1394 1429 1467 1418 1412 1351 Estimated mean FOM = 0.594 Pseudo-free CC = 61.60 % Best trace (cycle 2 with CC 33.61%) was saved as ./2hoe-2.5-parrot-hancs/2hoe-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.2 - FFTs and peak-searches 9.0 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 234.6 - Tripeptide search 1487.7 - Chain tracing 0.0 - NCS analysis 6.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:38:56 Total time: 1740.91 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 29.16 Used memory is bytes: 5082568