null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:07:19 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: ./2gpj-2.2-parrot-hancs/2gpj-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2gpj-2.2-parrot-hancs/2gpj-2.2-parrot-hancs.ins Phases from ./2gpj-2.2-parrot-hancs/2gpj-2.2-parrot-hancs.phi Native data from ./2gpj-2.2-parrot-hancs/2gpj-2.2-parrot-hancs.hkl Listing output to ./2gpj-2.2-parrot-hancs/2gpj-2.2-parrot-hancs.lst Phases output to ./2gpj-2.2-parrot-hancs/2gpj-2.2-parrot-hancs.phs Poly-Ala trace output to ./2gpj-2.2-parrot-hancs/2gpj-2.2-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 41 21 2 Allowed origin shift code: 9 18094 Reflections read from file ./2gpj-2.2-parrot-hancs/2gpj-2.2-parrot-hancs.phi 18094 Reflections read from file ./2gpj-2.2-parrot-hancs/2gpj-2.2-parrot-hancs.hkl 18094 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000007h^2 +0.000007k^2 +0.000018l^2 +0.000000kl +0.000000hl +0.000000hk 25 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 256 x 256 x 12 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.641 ** -f missing ?? ** = 0.299, Contrast = 0.473, Connect. = 0.766 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.669, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.677, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.683, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.687, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1282 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 286 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.373 1.724 0.524 0.230 0.833 0.500 CB 1.117 B: 7 4.129 1.587 0.303 0.476 0.833 0.333 N 1.002 C: 12 11.888 1.646 0.537 0.809 0.909 0.818 CB 1.191 D: 8 3.434 1.557 0.474 0.334 0.857 0.714 N 0.791 8 residues pruned to eliminate duplicates E: 14 13.882 1.658 0.587 0.896 1.000 1.000 CB 1.048 F: 14 15.139 1.711 0.668 0.882 1.000 0.615 CB 1.064 14 residues pruned to eliminate duplicates G: 13 8.402 1.687 0.396 0.734 0.750 0.667 CB 1.113 13 residues pruned to eliminate duplicates H: 11 12.074 1.786 0.546 0.375 1.000 0.500 CB 1.581 I: 6 8.265 1.594 1.091 0.786 1.000 1.000 CB 0.862 7 residues pruned to eliminate duplicates J: 9 5.296 1.522 0.600 0.404 0.750 0.375 N 1.134 K: 6 11.740 1.760 0.547 0.736 1.000 0.800 N 1.559 L: 7 7.915 1.816 0.232 0.528 1.000 0.667 CB 1.405 M: 9 4.781 1.574 0.234 0.544 0.625 0.625 O 1.334 N: 14 12.490 1.619 0.814 0.600 0.923 0.692 CB 1.162 O: 11 15.790 1.741 0.976 0.855 1.000 0.600 CB 1.072 10 residues pruned to eliminate duplicates P: 6 2.906 1.359 0.758 0.299 0.800 0.600 O 0.850 Q: 6 3.064 1.472 0.958 0.596 1.000 0.600 N 0.434 R: 14 11.133 1.610 0.694 0.782 0.846 0.385 CB 1.044 14 residues pruned to eliminate duplicates S: 17 11.368 1.671 0.758 0.383 0.875 0.688 N 1.252 T: 7 9.525 1.577 0.967 0.879 1.000 0.833 CB 0.909 7 residues pruned to eliminate duplicates U: 6 6.100 1.704 0.258 0.633 0.800 0.600 CB 1.404 V: 6 4.031 1.545 0.414 0.396 0.800 0.600 CB 1.151 W: 13 7.640 1.551 0.471 0.504 0.750 0.667 CA 1.284 9 residues pruned to eliminate duplicates X: 15 13.515 1.709 0.894 0.477 0.929 0.643 CB 1.231 17 residues pruned to eliminate duplicates Y: 15 18.815 1.776 0.667 0.911 1.000 0.857 CB 1.203 Z: 10 6.532 1.498 0.932 0.467 0.778 0.556 CB 1.000 Z: 11 6.243 1.754 0.328 0.518 0.700 0.500 N 1.190 Z: 7 3.647 1.474 0.665 0.278 0.667 0.500 CB 1.170 6 residues pruned to eliminate duplicates Z: 7 6.040 1.588 0.225 0.541 1.000 0.500 CA 1.218 5 residues pruned to eliminate duplicates Z: 6 5.995 1.712 0.674 0.822 0.800 0.600 CB 0.884 6 residues pruned to eliminate duplicates Z: 11 3.230 1.630 0.144 0.351 0.700 0.600 CB 0.919 3 residues pruned to eliminate duplicates Z: 11 12.325 1.720 0.680 0.869 1.000 0.800 CB 0.985 Z: 13 20.814 1.869 0.968 0.907 1.000 0.833 CB 1.161 15 residues pruned to eliminate duplicates Z: 15 20.283 1.768 0.818 0.879 1.000 0.857 CB 1.224 13 residues pruned to eliminate duplicates Z: 12 11.395 1.672 0.491 0.632 0.909 0.364 CA 1.340 10 residues pruned to eliminate duplicates Z: 6 3.812 1.488 0.503 0.459 0.800 0.800 CB 0.994 Z: 11 21.108 1.914 1.030 0.901 1.000 0.800 CB 1.226 11 residues pruned to eliminate duplicates Z: 13 3.872 1.621 0.222 0.490 0.750 0.500 CB 0.760 Z: 8 10.552 1.429 1.060 0.610 1.000 0.571 C 1.221 Z: 29 14.368 1.630 0.551 0.404 0.857 0.607 CA 1.386 14 residues pruned to eliminate duplicates Z: 6 6.232 1.580 0.582 0.655 1.000 0.600 CB 0.965 Z: 12 3.101 1.530 0.178 0.233 0.727 0.455 CB 0.973 11 residues pruned to eliminate duplicates Z: 6 5.348 1.639 0.144 0.492 1.000 0.800 O 1.287 Z: 15 17.592 1.819 0.852 0.773 0.857 0.571 CB 1.279 15 residues pruned to eliminate duplicates Z: 13 2.507 1.569 0.320 0.194 0.750 0.167 CB 0.672 5 residues pruned to eliminate duplicates Z: 8 7.361 1.547 0.887 0.440 0.857 0.571 CA 1.184 8 residues pruned to eliminate duplicates Z: 8 5.566 1.439 1.043 0.392 0.714 0.571 CA 1.124 7 residues pruned to eliminate duplicates Z: 18 11.371 1.602 0.636 0.442 0.882 0.529 CB 1.266 18 residues pruned to eliminate duplicates Z: 9 3.795 1.614 0.014 0.328 0.750 0.375 CB 1.319 6 residues pruned to eliminate duplicates Z: 12 5.704 1.612 0.796 0.247 0.636 0.273 O 1.250 9 residues pruned to eliminate duplicates Z: 12 11.836 1.662 0.642 0.798 0.909 0.455 CB 1.108 11 residues pruned to eliminate duplicates Z: 7 4.820 1.686 1.019 0.777 0.833 0.500 CB 0.543 7 residues pruned to eliminate duplicates Z: 8 3.043 1.628 0.535 0.432 0.571 0.429 CB 0.864 Z: 10 9.756 1.741 0.823 0.845 0.889 0.889 CB 0.857 10 residues pruned to eliminate duplicates Z: 7 2.628 1.289 0.912 0.368 0.667 0.333 CA 0.753 7 residues pruned to eliminate duplicates Z: 8 2.384 1.400 0.198 0.329 0.571 0.286 CB 1.135 Z: 6 3.231 1.253 0.453 0.380 0.800 0.800 CA 1.128 6 1.438 1.180 0.436 0.365 0.600 0.400 CB 0.731 ? Z: 8 4.975 1.568 0.226 0.605 0.714 0.571 CB 1.240 8 residues pruned to eliminate duplicates Z: 7 8.819 1.741 0.628 0.672 1.000 0.500 CB 1.084 Z: 12 14.257 1.659 0.716 0.808 1.000 0.636 CB 1.155 11 residues pruned to eliminate duplicates Z: 13 12.297 1.680 0.495 0.505 1.000 0.583 CB 1.407 13 residues pruned to eliminate duplicates Z: 30 10.018 1.594 0.330 0.336 0.828 0.414 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 4.121 1.621 0.379 0.312 0.800 0.400 N 1.269 Z: 6 4.149 1.592 0.353 0.292 0.800 0.400 N 1.361 Z: 14 8.759 1.654 0.430 0.366 1.000 0.615 CB 1.185 14 residues pruned to eliminate duplicates Z: 13 14.573 1.706 0.411 0.918 1.000 1.000 O 1.233 13 residues pruned to eliminate duplicates Z: 12 9.237 1.640 0.752 0.458 0.818 0.818 N 1.237 12 residues pruned to eliminate duplicates Z: 6 4.930 1.505 0.579 0.603 0.800 0.600 N 1.052 Z: 10 9.716 1.772 0.802 0.850 0.889 0.889 CB 0.845 10 residues pruned to eliminate duplicates 6 1.802 1.431 0.175 0.330 0.600 0.400 CB 0.962 ? Z: 17 12.845 1.616 0.732 0.480 0.938 0.812 CB 1.249 15 residues pruned to eliminate duplicates Z: 12 2.802 1.458 -0.073 0.216 0.818 0.182 CB 1.066 Z: 9 8.275 1.707 0.684 0.409 0.875 0.750 CB 1.280 9 residues pruned to eliminate duplicates Z: 11 11.197 1.804 0.733 0.414 0.800 0.600 CA 1.549 15 residues pruned to eliminate duplicates Z: 8 3.700 1.579 0.458 0.257 0.857 0.286 CB 0.936 Z: 6 5.974 1.564 0.260 0.668 1.000 1.000 N 1.160 Z: 21 13.302 1.787 0.555 0.577 1.000 0.600 CB 0.993 43 residues pruned to eliminate duplicates Z: 8 12.574 1.722 0.918 0.723 0.857 0.857 CB 1.373 8 residues pruned to eliminate duplicates Z: 13 14.627 1.718 0.790 0.896 1.000 0.667 CB 0.983 13 residues pruned to eliminate duplicates Z: 12 13.146 1.725 0.781 0.842 0.909 0.818 CB 1.058 12 residues pruned to eliminate duplicates Z: 8 3.817 1.694 0.251 0.472 0.571 0.571 CB 1.226 8 residues pruned to eliminate duplicates Z: 15 19.176 1.739 0.917 0.859 1.000 0.714 CB 1.132 15 residues pruned to eliminate duplicates Z: 8 4.224 1.458 0.139 0.485 0.857 0.571 CB 1.139 Z: 15 16.614 1.787 0.830 0.850 0.857 0.643 CB 1.173 15 residues pruned to eliminate duplicates 6 1.678 1.273 0.186 0.492 0.800 0.400 CB 0.626 ? 6 1.448 1.342 0.335 0.297 0.800 0.400 CB 0.567 ? Z: 9 5.360 1.435 0.514 0.542 0.750 0.750 O 1.116 9 residues pruned to eliminate duplicates Z: 15 11.725 1.713 0.561 0.458 0.857 0.429 CB 1.428 Z: 6 5.020 1.563 0.306 0.485 1.000 0.600 N 1.117 6 residues pruned to eliminate duplicates Z: 6 6.465 1.694 0.292 0.731 1.000 0.600 CB 1.074 6 residues pruned to eliminate duplicates Z: 6 2.488 1.355 0.859 0.202 0.800 0.400 CB 0.786 Z: 10 6.040 1.696 0.378 0.574 0.778 0.556 CB 1.031 3 residues pruned to eliminate duplicates Z: 9 4.336 1.623 0.400 0.288 0.750 0.375 CA 1.142 9 residues pruned to eliminate duplicates Z: 10 3.972 1.557 0.278 0.383 0.778 0.333 CB 0.969 Z: 9 7.733 1.649 0.128 0.685 1.000 0.625 CA 1.240 8 residues pruned to eliminate duplicates Z: 6 5.148 1.576 0.897 0.410 0.800 0.600 CA 1.058 Z: 7 8.772 1.718 0.622 0.392 1.000 1.000 CB 1.442 Z: 6 3.272 1.346 0.502 0.413 0.800 0.800 N 0.991 5 residues pruned to eliminate duplicates Z: 9 3.996 1.403 0.658 0.276 0.875 0.625 CB 0.895 7 residues pruned to eliminate duplicates Z: 8 5.139 1.666 0.163 0.322 0.857 0.286 CB 1.423 8 residues pruned to eliminate duplicates Z: 14 9.376 1.752 0.412 0.354 0.846 0.308 O 1.454 14 residues pruned to eliminate duplicates Z: 7 4.002 1.411 0.545 0.646 0.833 0.500 N 0.785 Z: 7 5.415 1.573 0.582 0.448 0.833 0.667 CB 1.124 6 residues pruned to eliminate duplicates Z: 12 6.588 1.680 0.317 0.526 0.818 0.727 CA 1.070 12 residues pruned to eliminate duplicates Z: 12 6.142 1.737 0.311 0.521 0.727 0.455 CB 1.095 28 residues pruned to eliminate duplicates Z: 6 7.973 1.715 0.471 0.624 1.000 1.000 CB 1.257 6 residues pruned to eliminate duplicates 6 1.786 1.481 0.268 0.495 0.800 0.200 CB 0.534 ? Z: 12 5.616 1.551 0.732 0.388 0.909 0.545 CB 0.781 6 residues pruned to eliminate duplicates 7 1.393 1.189 -0.079 0.277 0.833 0.667 O 0.802 ? 6 1.573 1.192 0.448 0.478 1.000 0.400 CB 0.417 ? 6 1.198 1.310 0.333 0.292 0.600 0.600 CB 0.646 ? Z: 13 11.834 1.634 0.575 0.529 0.917 0.667 CA 1.408 13 residues pruned to eliminate duplicates 8 1.901 1.094 0.496 0.315 0.714 0.571 CB 0.754 ? Z: 9 6.061 1.312 0.726 0.634 0.875 0.500 N 0.954 Z: 23 11.951 1.578 0.618 0.384 0.864 0.591 N 1.307 23 residues pruned to eliminate duplicates Z: 12 6.567 1.529 0.274 0.478 0.818 0.545 CB 1.271 12 residues pruned to eliminate duplicates Z: 8 11.821 1.663 1.130 0.778 1.000 0.857 CB 0.987 11 residues pruned to eliminate duplicates Z: 8 5.291 1.369 0.673 0.478 0.857 0.571 CB 1.042 Z: 8 3.911 1.495 0.372 0.324 0.714 0.571 CA 1.224 Z: 14 9.425 1.660 1.057 0.476 0.769 0.462 CB 1.020 16 residues pruned to eliminate duplicates 179 residues left after pruning, divided into chains as follows: A: 30 B: 6 C: 43 D: 11 E: 22 F: 34 G: 14 H: 19 CC for partial structure against native data = 28.58 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.520, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.615, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.726, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.732, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.740, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.740, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.741, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.739, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.740, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.738, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1157 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 262 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 13.057 2.035 0.284 0.595 0.833 0.583 CB 1.580 B: 11 17.173 2.094 0.306 0.830 1.000 0.900 CA 1.493 C: 13 15.199 1.894 0.499 0.801 1.000 0.583 CA 1.188 13 residues pruned to eliminate duplicates D: 15 28.832 2.041 0.856 0.916 1.000 0.786 CB 1.437 E: 21 14.965 1.950 0.558 0.373 0.900 0.500 CB 1.403 F: 10 20.515 2.130 0.571 0.910 1.000 0.889 CA 1.450 11 residues pruned to eliminate duplicates G: 15 15.661 1.976 0.548 0.482 0.929 0.500 CB 1.500 13 residues pruned to eliminate duplicates H: 12 13.311 1.988 0.238 0.624 0.909 0.818 CB 1.596 I: 11 11.910 1.783 0.541 0.660 0.900 0.500 CB 1.312 J: 14 20.052 2.157 0.483 0.822 0.923 0.846 CB 1.425 K: 16 11.818 1.946 0.345 0.415 0.867 0.467 CB 1.471 L: 12 13.100 2.037 0.782 0.466 0.909 0.545 CB 1.239 12 residues pruned to eliminate duplicates M: 36 25.347 2.087 0.430 0.579 0.886 0.600 CB 1.503 29 residues pruned to eliminate duplicates N: 13 12.913 1.983 0.387 0.495 0.917 0.583 CB 1.485 13 residues pruned to eliminate duplicates O: 6 11.194 1.561 0.841 0.832 1.000 0.800 N 1.309 P: 12 25.217 2.195 0.558 0.850 1.000 0.818 CB 1.647 14 residues pruned to eliminate duplicates Q: 28 17.075 1.872 0.408 0.581 0.852 0.630 CA 1.354 13 residues pruned to eliminate duplicates R: 21 18.822 2.008 0.563 0.524 0.850 0.700 CB 1.541 21 residues pruned to eliminate duplicates S: 16 14.447 1.912 0.285 0.562 0.933 0.733 CA 1.531 16 residues pruned to eliminate duplicates T: 18 14.745 2.005 0.628 0.457 0.882 0.647 CB 1.297 18 residues pruned to eliminate duplicates U: 51 18.135 1.893 0.361 0.395 0.820 0.460 CB 1.356 26 residues pruned to eliminate duplicates V: 11 19.719 2.075 0.558 0.872 1.000 0.900 CA 1.406 11 residues pruned to eliminate duplicates W: 8 11.007 1.924 0.420 0.597 1.000 0.571 CA 1.388 X: 13 20.194 1.924 0.695 0.861 1.000 0.833 CA 1.314 13 residues pruned to eliminate duplicates Y: 7 7.111 1.839 0.491 0.536 0.667 0.500 O 1.533 Z: 25 30.322 2.080 1.064 0.617 0.833 0.542 CB 1.549 26 residues pruned to eliminate duplicates Z: 24 27.876 2.046 0.849 0.737 0.826 0.565 CB 1.503 24 residues pruned to eliminate duplicates Z: 23 15.112 1.904 0.468 0.344 0.864 0.591 CB 1.581 23 residues pruned to eliminate duplicates Z: 18 27.902 2.011 0.654 0.899 1.000 0.824 CB 1.455 Z: 15 21.742 2.034 0.611 0.752 0.929 0.643 CA 1.526 15 residues pruned to eliminate duplicates Z: 46 28.110 2.026 0.605 0.464 0.889 0.600 CB 1.504 32 residues pruned to eliminate duplicates Z: 9 4.064 1.760 0.180 0.398 0.625 0.625 CB 1.233 9 residues pruned to eliminate duplicates Z: 20 11.921 1.930 0.372 0.373 0.895 0.579 CB 1.321 20 residues pruned to eliminate duplicates Z: 13 18.257 2.071 0.339 0.861 1.000 0.917 CB 1.396 13 residues pruned to eliminate duplicates Z: 18 26.634 1.947 0.617 0.949 1.000 0.941 CB 1.416 18 residues pruned to eliminate duplicates Z: 15 28.069 1.998 0.900 0.913 1.000 0.929 CB 1.398 15 residues pruned to eliminate duplicates Z: 17 30.182 2.021 0.846 0.933 1.000 0.875 CB 1.412 18 residues pruned to eliminate duplicates Z: 39 23.109 2.066 0.379 0.559 0.895 0.632 CB 1.389 39 residues pruned to eliminate duplicates Z: 17 26.952 2.034 0.591 0.920 1.000 0.938 CB 1.466 17 residues pruned to eliminate duplicates Z: 64 36.242 2.021 0.635 0.592 0.873 0.524 CB 1.449 68 residues pruned to eliminate duplicates Z: 14 18.713 2.147 0.393 0.834 1.000 0.769 CB 1.301 14 residues pruned to eliminate duplicates Z: 17 30.970 2.026 0.816 0.938 1.000 0.688 CB 1.463 17 residues pruned to eliminate duplicates Z: 15 27.062 2.049 0.738 0.891 1.000 0.786 CB 1.460 15 residues pruned to eliminate duplicates Z: 18 29.701 1.961 0.875 0.931 1.000 0.529 CB 1.369 18 residues pruned to eliminate duplicates Z: 12 8.676 1.853 0.398 0.497 0.909 0.545 CB 1.114 Z: 13 19.291 2.190 0.435 0.855 1.000 0.667 CB 1.308 13 residues pruned to eliminate duplicates Z: 12 13.844 1.799 0.302 0.843 1.000 0.727 CA 1.327 12 residues pruned to eliminate duplicates Z: 16 25.121 2.005 1.026 0.880 0.933 0.667 CB 1.239 16 residues pruned to eliminate duplicates Z: 12 6.146 1.804 0.193 0.273 0.727 0.455 N 1.532 9 residues pruned to eliminate duplicates Z: 11 3.375 1.682 -0.307 0.449 1.000 0.500 CB 0.965 Z: 7 6.416 1.757 0.160 0.743 1.000 0.667 N 1.034 Z: 6 9.756 1.919 0.318 0.678 1.000 0.800 N 1.465 6 residues pruned to eliminate duplicates Z: 14 14.136 2.123 0.284 0.779 0.846 0.538 CB 1.330 14 residues pruned to eliminate duplicates Z: 39 24.494 2.051 0.599 0.515 0.816 0.605 CB 1.463 39 residues pruned to eliminate duplicates Z: 38 21.150 2.033 0.378 0.489 0.865 0.541 CB 1.451 38 residues pruned to eliminate duplicates Z: 9 12.502 1.909 0.622 0.606 0.875 0.625 CB 1.476 Z: 15 25.015 2.012 0.853 0.861 1.000 0.714 CB 1.318 15 residues pruned to eliminate duplicates Z: 13 19.919 2.198 0.377 0.818 1.000 0.833 CB 1.442 13 residues pruned to eliminate duplicates Z: 14 9.094 1.931 0.441 0.500 0.692 0.615 CB 1.309 14 residues pruned to eliminate duplicates Z: 16 27.637 2.102 0.562 0.932 1.000 0.800 CB 1.518 16 residues pruned to eliminate duplicates Z: 13 22.812 2.195 0.531 0.845 1.000 0.750 CB 1.457 13 residues pruned to eliminate duplicates Z: 6 6.658 1.953 0.189 0.634 0.800 0.800 CB 1.413 Z: 17 25.034 1.956 0.739 0.818 1.000 0.812 CB 1.396 17 residues pruned to eliminate duplicates Z: 23 8.854 1.842 0.175 0.294 0.773 0.500 CB 1.422 23 residues pruned to eliminate duplicates Z: 13 8.836 1.756 0.471 0.552 0.750 0.583 CA 1.251 13 residues pruned to eliminate duplicates Z: 24 11.917 1.868 0.465 0.502 0.783 0.348 CB 1.158 24 residues pruned to eliminate duplicates Z: 7 13.227 1.962 0.447 0.799 1.000 1.000 CA 1.464 7 residues pruned to eliminate duplicates Z: 7 4.571 1.627 0.193 0.449 1.000 0.500 CB 1.013 Z: 16 27.300 2.053 0.898 0.846 1.000 0.667 CB 1.343 16 residues pruned to eliminate duplicates Z: 15 10.563 1.943 0.547 0.329 0.857 0.500 CB 1.322 15 residues pruned to eliminate duplicates Z: 15 15.916 2.030 0.377 0.545 0.857 0.643 CA 1.699 15 residues pruned to eliminate duplicates Z: 11 4.217 1.786 0.313 0.644 0.700 0.600 CB 0.710 Z: 13 19.664 1.874 0.640 0.832 1.000 0.500 CA 1.386 13 residues pruned to eliminate duplicates Z: 18 15.005 2.081 0.352 0.462 0.882 0.588 CB 1.524 18 residues pruned to eliminate duplicates Z: 16 17.058 1.890 0.496 0.839 0.867 0.733 CB 1.341 16 residues pruned to eliminate duplicates Z: 6 7.556 2.032 0.168 0.682 0.800 0.600 CB 1.507 Z: 23 16.028 1.892 0.529 0.397 0.909 0.682 CB 1.448 21 residues pruned to eliminate duplicates Z: 23 18.299 1.908 0.509 0.520 0.818 0.636 CB 1.623 16 residues pruned to eliminate duplicates Z: 18 16.572 1.883 0.465 0.482 1.000 0.588 CA 1.483 18 residues pruned to eliminate duplicates Z: 8 8.724 1.844 0.579 0.679 0.857 0.714 CA 1.121 Z: 6 4.348 1.584 0.614 0.600 1.000 0.600 CB 0.691 6 residues pruned to eliminate duplicates Z: 24 13.721 1.817 0.629 0.326 0.870 0.522 CB 1.345 24 residues pruned to eliminate duplicates Z: 11 15.863 1.920 0.789 0.813 0.900 0.800 CB 1.235 11 residues pruned to eliminate duplicates Z: 13 6.305 1.679 0.483 0.346 0.667 0.417 CB 1.296 Z: 17 28.029 2.031 0.647 0.936 1.000 0.812 CB 1.459 17 residues pruned to eliminate duplicates Z: 17 25.089 2.026 0.481 0.923 1.000 0.812 CB 1.469 17 residues pruned to eliminate duplicates Z: 15 19.858 2.030 0.587 0.544 0.929 0.786 CA 1.700 15 residues pruned to eliminate duplicates Z: 17 32.378 1.998 0.925 0.917 1.000 0.562 CB 1.486 17 residues pruned to eliminate duplicates Z: 7 5.821 1.809 0.061 0.512 0.833 0.500 CA 1.468 7 residues pruned to eliminate duplicates Z: 16 22.005 2.014 0.656 0.818 0.933 0.733 CB 1.385 16 residues pruned to eliminate duplicates Z: 14 13.530 2.040 0.341 0.804 0.923 0.769 CB 1.139 14 residues pruned to eliminate duplicates Z: 11 17.910 2.065 0.414 0.872 1.000 0.700 CA 1.414 11 residues pruned to eliminate duplicates Z: 31 24.365 2.065 0.497 0.536 0.967 0.633 CB 1.438 44 residues pruned to eliminate duplicates Z: 6 4.229 1.740 0.093 0.397 1.000 0.400 O 1.108 6 residues pruned to eliminate duplicates Z: 10 12.016 1.736 0.834 0.668 1.000 0.667 CB 1.078 9 residues pruned to eliminate duplicates Z: 12 19.108 1.848 0.757 0.858 1.000 0.545 CB 1.306 12 residues pruned to eliminate duplicates Z: 10 12.371 1.718 0.691 0.680 1.000 0.778 CB 1.202 10 residues pruned to eliminate duplicates Z: 11 10.116 1.727 0.569 0.488 0.900 0.400 CB 1.328 9 residues pruned to eliminate duplicates Z: 15 26.516 2.078 0.929 0.923 1.000 0.500 CB 1.243 15 residues pruned to eliminate duplicates Z: 18 8.967 1.696 0.596 0.343 0.765 0.471 CB 1.247 18 residues pruned to eliminate duplicates Z: 26 21.409 2.029 0.455 0.601 0.880 0.720 CB 1.497 26 residues pruned to eliminate duplicates Z: 17 27.681 1.930 0.927 0.934 1.000 0.688 CB 1.297 16 residues pruned to eliminate duplicates Z: 7 7.024 1.657 0.836 0.665 0.833 0.500 CA 0.971 7 residues pruned to eliminate duplicates Z: 13 17.012 2.194 0.348 0.862 1.000 0.833 CB 1.219 13 residues pruned to eliminate duplicates Z: 17 26.746 2.013 0.855 0.882 0.938 0.812 CB 1.383 17 residues pruned to eliminate duplicates Z: 24 14.998 1.860 0.520 0.420 0.870 0.609 CB 1.383 14 residues pruned to eliminate duplicates Z: 6 5.682 1.786 0.045 0.641 0.800 0.400 CA 1.492 6 residues pruned to eliminate duplicates Z: 41 15.175 1.685 0.496 0.399 0.850 0.500 CA 1.245 41 residues pruned to eliminate duplicates Z: 15 9.921 1.845 0.517 0.488 0.857 0.500 CB 1.119 15 residues pruned to eliminate duplicates Z: 6 4.926 1.567 0.453 0.476 0.800 0.600 CA 1.239 Z: 13 16.721 2.162 0.504 0.795 0.833 0.500 CB 1.375 13 residues pruned to eliminate duplicates Z: 17 14.651 1.891 0.297 0.473 1.000 0.688 CA 1.535 17 residues pruned to eliminate duplicates Z: 39 20.719 1.929 0.429 0.502 0.868 0.632 CB 1.401 39 residues pruned to eliminate duplicates Z: 17 29.592 2.023 0.691 0.933 1.000 1.000 CB 1.510 17 residues pruned to eliminate duplicates Z: 22 13.936 1.875 0.287 0.415 0.952 0.571 CB 1.446 22 residues pruned to eliminate duplicates Z: 43 20.493 1.919 0.470 0.484 0.857 0.595 CB 1.329 43 residues pruned to eliminate duplicates Z: 11 10.751 1.576 0.679 0.615 0.900 0.700 CB 1.280 11 residues pruned to eliminate duplicates Z: 35 12.520 1.763 0.342 0.384 0.794 0.500 CB 1.293 46 residues pruned to eliminate duplicates Z: 14 10.913 2.013 0.236 0.810 0.846 0.385 CB 1.097 14 residues pruned to eliminate duplicates Z: 11 18.467 2.002 0.762 0.664 0.900 0.700 CA 1.580 11 residues pruned to eliminate duplicates Z: 7 9.196 1.772 0.567 0.497 0.833 0.500 CB 1.627 7 residues pruned to eliminate duplicates Z: 9 8.819 1.993 0.552 0.523 0.875 0.875 CB 1.126 10 residues pruned to eliminate duplicates Z: 12 13.192 1.915 0.541 0.547 0.909 0.818 CB 1.415 12 residues pruned to eliminate duplicates Z: 7 2.257 1.528 0.234 0.457 0.833 0.667 CB 0.613 Z: 8 7.373 1.679 0.434 0.620 0.857 0.714 CB 1.206 Z: 37 26.331 1.943 0.561 0.596 0.972 0.556 CB 1.357 37 residues pruned to eliminate duplicates Z: 9 4.853 1.574 0.220 0.442 0.875 0.375 N 1.084 7 residues pruned to eliminate duplicates Z: 6 5.666 1.550 0.361 0.795 0.800 0.600 CB 1.159 Z: 13 7.785 1.822 0.120 0.589 0.917 0.583 CB 1.103 13 residues pruned to eliminate duplicates Z: 12 7.667 1.815 0.483 0.317 0.727 0.364 N 1.446 12 residues pruned to eliminate duplicates Z: 17 14.277 1.917 0.288 0.564 0.875 0.625 CA 1.552 17 residues pruned to eliminate duplicates Z: 10 6.039 1.726 0.546 0.330 0.667 0.667 CB 1.364 10 residues pruned to eliminate duplicates Z: 9 14.718 1.993 0.802 0.756 0.875 0.875 CB 1.319 9 residues pruned to eliminate duplicates Z: 8 4.091 1.457 0.332 0.681 1.000 0.857 CB 0.675 Z: 8 4.435 1.811 -0.022 0.314 1.000 0.714 CB 1.162 6 residues pruned to eliminate duplicates Z: 13 3.966 1.815 -0.038 0.327 0.667 0.500 CB 1.190 13 residues pruned to eliminate duplicates Z: 9 4.854 1.667 0.626 0.267 0.625 0.500 N 1.321 9 residues pruned to eliminate duplicates Z: 11 6.026 1.766 0.290 0.358 0.800 0.400 CB 1.219 Z: 8 12.412 1.908 0.235 0.802 1.000 0.714 CA 1.529 8 residues pruned to eliminate duplicates Z: 9 5.557 1.570 0.182 0.474 1.000 0.625 CB 1.086 9 residues pruned to eliminate duplicates Z: 41 21.012 1.918 0.395 0.444 0.925 0.575 CB 1.422 41 residues pruned to eliminate duplicates Z: 7 4.451 1.524 0.455 0.452 0.667 0.333 CB 1.292 Z: 24 13.988 1.840 0.685 0.437 0.826 0.739 CB 1.215 24 residues pruned to eliminate duplicates Z: 10 6.013 1.535 0.492 0.571 0.889 0.778 CB 0.919 8 residues pruned to eliminate duplicates Z: 37 26.443 2.062 0.501 0.611 0.944 0.694 CB 1.357 34 residues pruned to eliminate duplicates Z: 10 2.968 1.518 0.259 0.343 0.667 0.444 CA 0.921 Z: 6 6.862 1.677 0.402 0.683 1.000 1.000 C 1.103 Z: 12 15.566 2.063 0.405 0.533 1.000 0.727 CB 1.568 12 residues pruned to eliminate duplicates Z: 13 9.702 1.739 0.395 0.531 0.833 0.833 CA 1.343 13 residues pruned to eliminate duplicates Z: 37 23.927 2.076 0.412 0.582 0.917 0.583 CB 1.372 37 residues pruned to eliminate duplicates Z: 36 23.001 1.976 0.511 0.477 0.886 0.514 CB 1.504 36 residues pruned to eliminate duplicates Z: 19 7.127 1.567 0.281 0.373 0.778 0.444 CB 1.233 19 residues pruned to eliminate duplicates Z: 11 7.859 1.777 0.386 0.396 0.900 0.800 CB 1.251 11 residues pruned to eliminate duplicates Z: 8 3.642 1.458 0.294 0.335 0.857 0.286 CB 1.019 Z: 9 2.613 1.328 0.272 0.246 0.875 0.375 CB 0.838 Z: 10 4.252 1.813 0.429 0.253 0.667 0.333 CB 1.090 Z: 8 8.194 1.413 0.362 0.856 1.000 0.857 CA 1.187 Z: 9 2.677 1.470 0.158 0.341 0.625 0.500 CB 1.058 Z: 7 4.548 1.596 0.446 0.533 1.000 0.667 CB 0.779 10 residues pruned to eliminate duplicates Z: 14 30.477 2.140 0.996 0.906 1.000 0.615 CB 1.407 14 residues pruned to eliminate duplicates Z: 8 9.091 1.397 0.702 0.860 1.000 1.000 O 1.062 8 residues pruned to eliminate duplicates Z: 16 24.828 1.987 0.725 0.916 1.000 0.600 CB 1.321 16 residues pruned to eliminate duplicates Z: 15 6.920 1.706 0.119 0.456 0.929 0.643 CB 1.091 15 residues pruned to eliminate duplicates Z: 10 3.690 1.705 0.517 0.137 0.667 0.222 N 1.120 16 residues pruned to eliminate duplicates Z: 13 10.637 1.872 0.394 0.470 0.833 0.500 CB 1.456 13 residues pruned to eliminate duplicates Z: 41 17.167 1.947 0.341 0.419 0.800 0.600 CB 1.413 41 residues pruned to eliminate duplicates Z: 6 2.845 1.404 0.449 0.315 0.800 0.600 CB 0.960 Z: 11 20.864 2.131 0.490 0.866 1.000 0.500 CB 1.520 11 residues pruned to eliminate duplicates Z: 6 4.398 1.932 0.283 0.394 0.600 0.600 CB 1.480 12 residues pruned to eliminate duplicates Z: 6 3.081 1.278 0.783 0.419 0.800 0.600 N 0.822 Z: 7 6.520 1.694 0.416 0.553 0.833 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 27 18.894 2.004 0.491 0.568 0.846 0.538 CB 1.372 27 residues pruned to eliminate duplicates Z: 8 5.229 1.600 0.353 0.570 1.000 0.857 CB 0.853 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 32 15.134 1.855 0.338 0.473 0.839 0.645 CB 1.342 32 residues pruned to eliminate duplicates Z: 28 13.174 1.820 0.469 0.315 0.778 0.407 CB 1.496 37 residues pruned to eliminate duplicates Z: 18 16.016 1.965 0.399 0.514 0.882 0.529 CB 1.578 18 residues pruned to eliminate duplicates Z: 32 20.818 1.859 0.566 0.485 0.903 0.581 CA 1.443 29 residues pruned to eliminate duplicates Z: 6 3.685 1.701 0.504 0.297 1.000 0.800 CA 0.808 6 residues pruned to eliminate duplicates Z: 11 20.183 1.984 0.658 0.771 1.000 0.900 CA 1.527 11 residues pruned to eliminate duplicates Z: 16 17.476 2.014 0.516 0.576 0.867 0.733 CA 1.585 16 residues pruned to eliminate duplicates Z: 29 21.597 1.898 0.487 0.558 0.964 0.607 CB 1.417 32 residues pruned to eliminate duplicates Z: 6 4.682 1.404 0.534 0.426 1.000 0.600 CA 1.049 6 residues pruned to eliminate duplicates Z: 13 10.949 1.829 0.812 0.517 0.833 0.667 CA 1.125 13 residues pruned to eliminate duplicates Z: 13 13.592 1.833 0.960 0.597 0.833 0.583 CA 1.196 13 residues pruned to eliminate duplicates Z: 14 7.161 1.768 0.375 0.367 0.769 0.385 CA 1.224 14 residues pruned to eliminate duplicates Z: 15 10.458 1.762 0.639 0.458 0.857 0.429 CA 1.179 15 residues pruned to eliminate duplicates Z: 37 19.287 1.775 0.569 0.508 0.861 0.500 CB 1.329 35 residues pruned to eliminate duplicates Z: 6 5.104 1.612 0.764 0.459 1.000 0.600 CA 0.837 6 residues pruned to eliminate duplicates Z: 14 2.916 1.704 0.348 0.080 0.538 0.231 CB 1.128 14 residues pruned to eliminate duplicates Z: 14 5.226 1.713 0.462 0.099 0.769 0.154 CA 1.256 14 residues pruned to eliminate duplicates Z: 6 4.670 1.659 0.419 0.492 1.000 0.400 CB 0.894 6 residues pruned to eliminate duplicates Z: 11 5.775 1.658 0.352 0.391 0.800 0.400 CA 1.143 11 residues pruned to eliminate duplicates Z: 33 23.150 1.972 0.602 0.500 0.875 0.688 CB 1.480 33 residues pruned to eliminate duplicates Z: 24 15.808 1.903 0.655 0.407 0.913 0.609 CB 1.264 24 residues pruned to eliminate duplicates Z: 35 23.678 2.011 0.598 0.591 0.824 0.588 CB 1.406 35 residues pruned to eliminate duplicates Z: 42 18.522 1.934 0.394 0.426 0.854 0.561 CB 1.357 42 residues pruned to eliminate duplicates Z: 21 14.423 1.913 0.605 0.517 0.850 0.650 CB 1.215 21 residues pruned to eliminate duplicates Z: 22 17.724 1.950 0.607 0.458 0.905 0.571 CB 1.424 22 residues pruned to eliminate duplicates Z: 57 31.864 1.964 0.644 0.576 0.911 0.607 CB 1.346 57 residues pruned to eliminate duplicates Z: 20 12.135 1.845 0.413 0.410 0.947 0.684 CB 1.239 20 residues pruned to eliminate duplicates Z: 12 6.879 1.917 0.137 0.370 0.818 0.727 CB 1.337 12 residues pruned to eliminate duplicates Z: 33 24.312 1.950 0.585 0.523 0.938 0.625 CB 1.450 33 residues pruned to eliminate duplicates Z: 30 25.812 2.039 0.666 0.544 0.897 0.655 CB 1.507 30 residues pruned to eliminate duplicates Z: 48 16.959 1.881 0.362 0.388 0.830 0.532 CB 1.310 48 residues pruned to eliminate duplicates Z: 22 11.148 1.904 0.522 0.263 0.857 0.524 CB 1.284 22 residues pruned to eliminate duplicates Z: 34 23.310 2.024 0.479 0.493 0.939 0.667 CB 1.453 34 residues pruned to eliminate duplicates Z: 41 22.492 1.977 0.363 0.476 0.925 0.650 CB 1.461 41 residues pruned to eliminate duplicates Z: 42 21.651 1.952 0.491 0.426 0.902 0.537 CB 1.390 42 residues pruned to eliminate duplicates Z: 42 17.350 1.859 0.442 0.377 0.854 0.488 CB 1.351 42 residues pruned to eliminate duplicates Z: 50 19.925 1.917 0.316 0.406 0.898 0.633 CB 1.388 50 residues pruned to eliminate duplicates Z: 46 19.258 1.907 0.447 0.408 0.844 0.489 CB 1.358 46 residues pruned to eliminate duplicates Z: 33 24.861 2.000 0.499 0.544 0.969 0.594 CB 1.450 33 residues pruned to eliminate duplicates Z: 16 20.550 1.997 0.597 0.629 1.000 0.733 CB 1.472 16 residues pruned to eliminate duplicates Z: 14 24.873 2.176 0.590 0.786 0.923 0.769 CB 1.680 14 residues pruned to eliminate duplicates Z: 16 21.966 2.118 0.560 0.680 0.867 0.600 CB 1.678 16 residues pruned to eliminate duplicates Z: 29 20.884 1.979 0.520 0.507 0.893 0.714 CB 1.459 29 residues pruned to eliminate duplicates Z: 18 18.595 2.031 0.436 0.675 0.941 0.529 CB 1.398 18 residues pruned to eliminate duplicates Z: 23 16.464 1.955 0.392 0.548 0.909 0.545 CB 1.353 23 residues pruned to eliminate duplicates Z: 15 16.803 2.073 0.513 0.671 0.857 0.643 CB 1.426 15 residues pruned to eliminate duplicates Z: 14 25.607 2.159 0.610 0.792 1.000 0.846 CB 1.582 14 residues pruned to eliminate duplicates Z: 16 19.995 2.075 0.506 0.704 0.933 0.733 CB 1.470 16 residues pruned to eliminate duplicates Z: 13 27.000 2.209 0.618 0.813 1.000 0.833 CB 1.661 13 residues pruned to eliminate duplicates Z: 55 36.947 2.062 0.621 0.638 0.926 0.593 CB 1.428 55 residues pruned to eliminate duplicates Z: 48 36.632 2.043 0.634 0.686 0.936 0.660 CB 1.441 48 residues pruned to eliminate duplicates Z: 56 38.683 2.058 0.740 0.641 0.909 0.600 CB 1.404 56 residues pruned to eliminate duplicates Z: 40 26.616 2.042 0.608 0.586 0.872 0.615 CB 1.372 40 residues pruned to eliminate duplicates Z: 36 29.068 2.003 0.556 0.637 0.943 0.629 CB 1.471 36 residues pruned to eliminate duplicates Z: 40 26.324 2.050 0.606 0.558 0.872 0.538 CB 1.388 40 residues pruned to eliminate duplicates Z: 39 28.467 2.058 0.657 0.586 0.842 0.553 CB 1.481 39 residues pruned to eliminate duplicates Z: 54 38.219 2.060 0.686 0.643 0.925 0.566 CB 1.431 54 residues pruned to eliminate duplicates Z: 39 28.265 2.068 0.571 0.607 0.895 0.526 CB 1.425 39 residues pruned to eliminate duplicates Z: 7 11.863 2.105 0.778 0.680 0.833 0.667 CA 1.316 7 residues pruned to eliminate duplicates Z: 25 30.409 2.083 0.762 0.714 0.958 0.708 CB 1.454 25 residues pruned to eliminate duplicates Z: 26 25.724 2.078 0.602 0.674 0.920 0.640 CB 1.431 26 residues pruned to eliminate duplicates Z: 60 36.383 2.010 0.577 0.623 0.932 0.695 CB 1.427 60 residues pruned to eliminate duplicates Z: 25 11.407 1.956 0.350 0.349 0.833 0.375 CB 1.246 25 residues pruned to eliminate duplicates Z: 23 32.166 2.125 0.766 0.730 0.955 0.591 CB 1.556 23 residues pruned to eliminate duplicates Z: 23 30.947 2.121 0.776 0.707 0.955 0.818 CB 1.520 23 residues pruned to eliminate duplicates Z: 42 25.230 1.970 0.560 0.525 0.878 0.561 CB 1.424 42 residues pruned to eliminate duplicates Z: 26 20.237 2.006 0.611 0.603 0.920 0.640 CB 1.234 26 residues pruned to eliminate duplicates Z: 30 20.465 1.942 0.659 0.603 0.828 0.448 CB 1.292 30 residues pruned to eliminate duplicates Z: 26 29.444 2.070 0.725 0.699 0.960 0.600 CB 1.433 26 residues pruned to eliminate duplicates Z: 21 26.835 2.147 0.804 0.689 0.900 0.400 CB 1.448 21 residues pruned to eliminate duplicates Z: 24 23.972 2.047 0.676 0.635 0.870 0.522 CB 1.476 24 residues pruned to eliminate duplicates Z: 52 31.721 1.967 0.668 0.573 0.902 0.569 CB 1.399 52 residues pruned to eliminate duplicates Z: 27 26.075 2.059 0.755 0.617 0.885 0.692 CB 1.433 27 residues pruned to eliminate duplicates Z: 29 24.468 1.996 0.681 0.661 0.929 0.607 CB 1.278 29 residues pruned to eliminate duplicates Z: 54 37.438 2.072 0.691 0.631 0.906 0.642 CB 1.432 54 residues pruned to eliminate duplicates Z: 23 23.501 2.066 0.712 0.685 0.909 0.591 CB 1.314 23 residues pruned to eliminate duplicates Z: 24 27.689 2.087 0.754 0.661 0.957 0.522 CB 1.420 24 residues pruned to eliminate duplicates Z: 21 24.313 2.074 0.786 0.696 0.950 0.650 CB 1.292 21 residues pruned to eliminate duplicates Z: 38 19.299 2.032 0.342 0.480 0.838 0.541 CB 1.417 38 residues pruned to eliminate duplicates Z: 13 14.481 1.975 0.517 0.539 0.917 0.750 CB 1.464 13 residues pruned to eliminate duplicates Z: 14 10.444 1.977 0.432 0.510 0.769 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 14 12.788 1.989 0.484 0.461 0.846 0.538 CB 1.477 14 residues pruned to eliminate duplicates Z: 13 13.436 1.916 0.591 0.506 0.833 0.500 CB 1.519 13 residues pruned to eliminate duplicates Z: 13 16.672 2.022 0.486 0.599 0.917 0.583 CB 1.590 13 residues pruned to eliminate duplicates Z: 21 17.079 2.025 0.362 0.527 1.000 0.550 CB 1.348 21 residues pruned to eliminate duplicates Z: 13 17.302 2.014 0.413 0.666 0.917 0.583 CB 1.642 13 residues pruned to eliminate duplicates Z: 17 13.172 2.104 0.422 0.430 0.750 0.625 CB 1.578 17 residues pruned to eliminate duplicates Z: 40 19.709 2.024 0.379 0.478 0.872 0.590 CB 1.327 40 residues pruned to eliminate duplicates Z: 28 12.873 1.917 0.420 0.326 0.815 0.407 CB 1.353 28 residues pruned to eliminate duplicates Z: 20 12.174 2.082 0.262 0.433 0.789 0.579 CB 1.444 20 residues pruned to eliminate duplicates Z: 20 13.840 2.039 0.182 0.468 0.895 0.579 CB 1.521 20 residues pruned to eliminate duplicates Z: 21 15.693 2.001 0.300 0.496 0.950 0.550 CB 1.426 21 residues pruned to eliminate duplicates Z: 37 21.956 2.081 0.343 0.534 0.861 0.583 CB 1.470 37 residues pruned to eliminate duplicates Z: 37 19.962 2.096 0.253 0.501 0.861 0.611 CB 1.470 37 residues pruned to eliminate duplicates Z: 9 4.766 2.102 -0.203 0.342 0.875 0.375 CB 1.366 9 residues pruned to eliminate duplicates Z: 19 16.479 2.072 0.418 0.460 0.944 0.611 CB 1.458 19 residues pruned to eliminate duplicates Z: 19 20.462 2.025 0.380 0.582 0.944 0.556 CB 1.690 19 residues pruned to eliminate duplicates Z: 21 17.879 2.054 0.369 0.542 0.950 0.700 CB 1.437 21 residues pruned to eliminate duplicates Z: 18 15.587 2.058 0.352 0.608 1.000 0.647 CB 1.227 18 residues pruned to eliminate duplicates Z: 15 16.324 2.125 0.428 0.644 0.929 0.571 CB 1.353 15 residues pruned to eliminate duplicates Z: 35 26.670 2.108 0.431 0.605 0.941 0.706 CB 1.457 35 residues pruned to eliminate duplicates Z: 24 18.827 2.136 0.237 0.605 0.913 0.609 CB 1.473 24 residues pruned to eliminate duplicates Z: 39 23.567 2.043 0.360 0.550 0.974 0.632 CB 1.346 39 residues pruned to eliminate duplicates Z: 34 26.025 2.149 0.508 0.550 0.909 0.576 CB 1.465 34 residues pruned to eliminate duplicates Z: 36 23.685 2.115 0.398 0.569 0.886 0.686 CB 1.430 36 residues pruned to eliminate duplicates Z: 38 22.161 2.092 0.275 0.528 0.919 0.622 CB 1.446 38 residues pruned to eliminate duplicates Z: 35 22.389 2.055 0.356 0.591 0.853 0.529 CB 1.481 35 residues pruned to eliminate duplicates Z: 26 19.205 2.072 0.398 0.573 0.920 0.520 CB 1.343 26 residues pruned to eliminate duplicates Z: 26 12.092 1.921 0.225 0.387 0.880 0.600 CB 1.316 26 residues pruned to eliminate duplicates Z: 34 26.045 2.073 0.485 0.620 0.909 0.697 CB 1.447 34 residues pruned to eliminate duplicates Z: 20 14.664 1.967 0.496 0.382 0.947 0.579 CB 1.367 20 residues pruned to eliminate duplicates Z: 23 16.367 1.864 0.596 0.417 1.000 0.636 CB 1.279 23 residues pruned to eliminate duplicates Z: 18 18.101 1.972 0.643 0.446 1.000 0.647 CB 1.432 18 residues pruned to eliminate duplicates Z: 7 3.866 1.681 0.358 0.220 0.833 0.833 CB 1.152 7 residues pruned to eliminate duplicates Z: 22 15.040 1.906 0.520 0.363 0.905 0.667 CB 1.450 21 residues pruned to eliminate duplicates Z: 6 5.833 2.005 0.494 0.292 0.800 0.200 CB 1.374 6 residues pruned to eliminate duplicates Z: 21 13.745 1.926 0.600 0.359 0.850 0.500 CB 1.366 21 residues pruned to eliminate duplicates Z: 18 14.500 2.017 0.638 0.356 0.882 0.529 CB 1.409 18 residues pruned to eliminate duplicates Z: 17 16.825 2.043 0.623 0.406 1.000 0.688 CB 1.399 18 residues pruned to eliminate duplicates Z: 6 2.887 1.385 0.241 0.422 0.800 0.200 N 1.018 5 residues pruned to eliminate duplicates Z: 19 32.096 2.022 0.821 0.871 1.000 0.667 CB 1.499 19 residues pruned to eliminate duplicates Z: 20 27.143 2.026 0.822 0.764 0.947 0.684 CB 1.409 20 residues pruned to eliminate duplicates Z: 21 29.545 2.008 0.920 0.740 0.950 0.650 CB 1.456 21 residues pruned to eliminate duplicates Z: 21 27.420 2.040 0.796 0.773 0.950 0.650 CB 1.383 21 residues pruned to eliminate duplicates Z: 21 28.955 2.002 0.822 0.759 1.000 0.700 CB 1.410 21 residues pruned to eliminate duplicates Z: 19 30.987 2.056 0.822 0.794 1.000 0.667 CB 1.507 19 residues pruned to eliminate duplicates Z: 18 30.932 2.105 0.707 0.827 1.000 0.941 CB 1.573 18 residues pruned to eliminate duplicates Z: 21 25.975 2.000 0.662 0.721 1.000 0.700 CB 1.431 21 residues pruned to eliminate duplicates Z: 20 28.577 2.057 0.667 0.743 1.000 0.737 CB 1.539 20 residues pruned to eliminate duplicates Z: 21 26.359 2.012 0.723 0.724 0.950 0.750 CB 1.461 21 residues pruned to eliminate duplicates Z: 21 25.288 1.986 0.715 0.701 0.950 0.700 CB 1.454 21 residues pruned to eliminate duplicates Z: 20 24.139 2.026 0.648 0.732 0.947 0.684 CB 1.422 20 residues pruned to eliminate duplicates Z: 21 25.560 1.961 0.688 0.758 1.000 0.700 CB 1.372 21 residues pruned to eliminate duplicates Z: 21 28.362 1.973 0.796 0.737 0.950 0.750 CB 1.523 21 residues pruned to eliminate duplicates Z: 19 25.361 2.062 0.609 0.788 0.944 0.722 CB 1.481 19 residues pruned to eliminate duplicates Z: 19 28.351 2.061 0.675 0.795 1.000 0.833 CB 1.495 19 residues pruned to eliminate duplicates 211 residues left after pruning, divided into chains as follows: A: 8 B: 37 C: 45 D: 101 E: 20 CC for partial structure against native data = 37.69 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.533, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.611, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.736, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.743, Connect. = 0.813 for dens.mod. cycle 5 = 0.300, Contrast = 0.742, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.814 for dens.mod. cycle 7 = 0.300, Contrast = 0.743, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.742, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.742, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1162 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 273 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 35.997 2.161 0.864 0.943 1.000 0.933 CB 1.599 B: 13 29.335 2.178 1.006 0.913 1.000 0.833 CB 1.372 C: 16 21.516 2.155 0.321 0.859 1.000 0.800 CA 1.437 D: 15 31.153 2.154 0.719 0.944 1.000 1.000 CB 1.557 15 residues pruned to eliminate duplicates E: 16 14.432 1.972 0.236 0.556 0.933 0.667 CA 1.551 F: 14 28.558 2.140 0.898 0.906 1.000 0.846 CB 1.388 14 residues pruned to eliminate duplicates G: 8 16.179 1.944 0.531 0.828 1.000 0.857 N 1.547 H: 13 20.435 1.943 0.728 0.854 1.000 0.750 CA 1.297 I: 14 24.554 2.262 0.528 0.776 1.000 0.846 CB 1.544 15 residues pruned to eliminate duplicates J: 14 30.082 2.260 0.813 0.847 1.000 0.615 CB 1.513 15 residues pruned to eliminate duplicates K: 16 26.418 2.209 0.576 0.861 1.000 0.800 CA 1.439 15 residues pruned to eliminate duplicates L: 36 25.891 2.020 0.674 0.559 0.943 0.571 CB 1.296 13 residues pruned to eliminate duplicates M: 7 4.660 1.780 0.286 0.398 0.667 0.333 CB 1.388 N: 14 28.996 2.239 0.759 0.858 1.000 0.538 CB 1.504 14 residues pruned to eliminate duplicates O: 13 26.951 2.299 0.782 0.821 0.917 0.667 CB 1.568 14 residues pruned to eliminate duplicates P: 16 17.037 2.157 0.158 0.854 0.933 0.933 CA 1.394 16 residues pruned to eliminate duplicates Q: 16 24.874 2.086 0.592 0.923 0.933 0.933 CB 1.456 16 residues pruned to eliminate duplicates R: 6 6.440 1.956 0.321 0.486 0.800 0.600 CB 1.413 S: 13 30.204 2.323 0.784 0.876 1.000 0.667 CB 1.529 13 residues pruned to eliminate duplicates T: 15 29.082 2.102 0.984 0.942 1.000 0.929 CB 1.293 14 residues pruned to eliminate duplicates U: 39 24.961 2.040 0.452 0.566 0.868 0.632 CB 1.477 14 residues pruned to eliminate duplicates V: 13 14.383 1.910 0.500 0.888 1.000 1.000 CA 1.043 13 residues pruned to eliminate duplicates W: 16 28.293 2.172 0.466 0.925 1.000 0.867 CB 1.609 16 residues pruned to eliminate duplicates X: 13 15.430 1.811 0.472 0.858 1.000 0.750 CA 1.231 13 residues pruned to eliminate duplicates Y: 17 25.734 1.986 0.774 0.858 0.938 0.750 CA 1.434 17 residues pruned to eliminate duplicates Z: 18 28.238 2.048 0.719 0.856 0.941 0.824 CB 1.524 18 residues pruned to eliminate duplicates Z: 22 16.504 1.953 0.631 0.376 1.000 0.619 CB 1.290 Z: 39 20.130 1.967 0.312 0.431 0.921 0.553 CB 1.475 34 residues pruned to eliminate duplicates Z: 16 19.597 2.139 0.372 0.840 0.933 0.733 CA 1.379 19 residues pruned to eliminate duplicates Z: 15 18.351 2.026 0.453 0.596 0.929 0.857 CA 1.637 15 residues pruned to eliminate duplicates Z: 33 16.008 1.760 0.459 0.489 0.906 0.531 CB 1.229 13 residues pruned to eliminate duplicates Z: 8 13.901 1.832 0.654 0.660 1.000 0.714 CA 1.496 Z: 14 24.492 2.243 0.383 0.885 1.000 0.846 CB 1.581 14 residues pruned to eliminate duplicates Z: 7 9.212 2.021 0.396 0.539 0.833 0.833 CB 1.539 7 residues pruned to eliminate duplicates Z: 32 30.525 2.217 0.450 0.634 0.968 0.806 CB 1.554 32 residues pruned to eliminate duplicates Z: 35 33.323 2.200 0.542 0.620 1.000 0.706 CB 1.504 34 residues pruned to eliminate duplicates Z: 13 18.067 1.824 0.760 0.859 0.833 0.667 CA 1.435 13 residues pruned to eliminate duplicates Z: 15 35.159 2.143 0.961 0.935 1.000 0.857 CB 1.559 15 residues pruned to eliminate duplicates Z: 17 24.289 2.079 0.375 0.930 1.000 0.875 CB 1.486 17 residues pruned to eliminate duplicates Z: 6 5.874 2.027 0.113 0.611 0.800 0.400 CB 1.311 Z: 22 17.359 2.021 0.609 0.431 0.905 0.476 CB 1.384 22 residues pruned to eliminate duplicates Z: 6 9.082 1.761 0.718 0.725 1.000 0.800 CA 1.097 Z: 15 14.386 2.055 0.133 0.612 0.929 0.643 CA 1.599 15 residues pruned to eliminate duplicates Z: 14 24.631 2.156 0.654 0.763 1.000 0.923 CB 1.516 15 residues pruned to eliminate duplicates Z: 6 5.114 1.803 0.258 0.471 0.800 0.800 CB 1.298 Z: 10 19.896 2.190 0.507 0.699 1.000 0.667 CB 1.676 10 residues pruned to eliminate duplicates Z: 37 30.508 2.140 0.492 0.533 1.000 0.694 CB 1.542 35 residues pruned to eliminate duplicates Z: 9 11.423 1.895 0.380 0.609 1.000 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 15 24.957 2.166 0.561 0.869 1.000 0.929 CA 1.441 18 residues pruned to eliminate duplicates Z: 16 25.494 2.023 0.758 0.896 1.000 0.800 CA 1.326 14 residues pruned to eliminate duplicates Z: 40 32.558 2.093 0.871 0.542 0.872 0.513 CB 1.466 22 residues pruned to eliminate duplicates Z: 17 28.617 2.116 0.553 0.925 1.000 0.750 CB 1.528 17 residues pruned to eliminate duplicates Z: 23 26.641 2.113 0.594 0.646 0.909 0.591 CB 1.618 21 residues pruned to eliminate duplicates Z: 7 7.856 1.896 0.650 0.386 1.000 0.167 CA 1.157 7 residues pruned to eliminate duplicates Z: 16 24.263 2.008 0.758 0.880 0.933 0.933 CA 1.378 16 residues pruned to eliminate duplicates Z: 11 16.746 2.001 0.381 0.877 1.000 0.800 CA 1.392 11 residues pruned to eliminate duplicates Z: 16 24.091 1.988 0.683 0.874 1.000 0.867 CB 1.352 16 residues pruned to eliminate duplicates Z: 37 28.763 2.129 0.622 0.564 0.889 0.667 CB 1.467 37 residues pruned to eliminate duplicates Z: 12 21.339 1.893 0.789 0.884 1.000 0.727 CB 1.372 12 residues pruned to eliminate duplicates Z: 24 27.580 2.098 0.773 0.667 0.870 0.696 CB 1.523 24 residues pruned to eliminate duplicates Z: 6 3.103 1.745 -0.344 0.678 0.800 0.400 N 1.285 6 residues pruned to eliminate duplicates Z: 28 17.457 1.938 0.493 0.584 0.815 0.667 CA 1.314 17 residues pruned to eliminate duplicates Z: 15 19.908 2.139 0.111 0.913 1.000 0.786 CA 1.585 15 residues pruned to eliminate duplicates Z: 16 24.301 2.082 0.707 0.826 0.933 0.800 CA 1.426 16 residues pruned to eliminate duplicates Z: 11 12.428 1.977 0.150 0.882 0.900 0.900 CA 1.391 11 residues pruned to eliminate duplicates Z: 18 12.438 1.928 0.320 0.491 0.824 0.529 CA 1.452 18 residues pruned to eliminate duplicates Z: 16 29.600 2.047 1.057 0.913 0.933 0.867 CB 1.377 16 residues pruned to eliminate duplicates Z: 17 23.645 1.926 0.816 0.852 0.938 0.812 CB 1.333 17 residues pruned to eliminate duplicates Z: 41 27.213 2.064 0.437 0.536 0.950 0.650 CB 1.475 41 residues pruned to eliminate duplicates Z: 6 2.602 1.677 0.108 0.339 0.600 0.600 N 1.244 6 residues pruned to eliminate duplicates Z: 6 6.664 1.743 0.645 0.692 1.000 0.400 CB 0.872 Z: 37 25.656 2.155 0.444 0.573 0.861 0.639 CB 1.487 37 residues pruned to eliminate duplicates Z: 11 7.121 1.595 0.836 0.397 0.800 0.600 N 1.071 Z: 39 25.581 2.106 0.776 0.527 0.816 0.526 CB 1.325 39 residues pruned to eliminate duplicates Z: 26 16.834 1.972 0.276 0.533 0.920 0.800 CB 1.409 26 residues pruned to eliminate duplicates Z: 10 12.093 1.809 0.453 0.592 0.889 0.667 CA 1.579 10 residues pruned to eliminate duplicates Z: 13 15.133 1.912 0.402 0.887 1.000 0.917 CA 1.175 13 residues pruned to eliminate duplicates Z: 38 24.691 2.113 0.388 0.568 0.838 0.730 CB 1.547 38 residues pruned to eliminate duplicates Z: 6 3.309 1.798 0.361 0.545 0.800 0.800 CB 0.723 6 residues pruned to eliminate duplicates Z: 38 23.204 1.972 0.461 0.535 0.946 0.649 CB 1.352 38 residues pruned to eliminate duplicates Z: 8 6.360 1.614 0.720 0.557 1.000 0.571 CB 0.819 8 residues pruned to eliminate duplicates Z: 7 3.830 1.775 0.122 0.539 0.667 0.333 CB 1.134 Z: 17 19.035 2.070 0.167 0.898 1.000 0.938 CA 1.409 17 residues pruned to eliminate duplicates Z: 17 26.797 2.121 0.447 0.943 1.000 1.000 CA 1.513 17 residues pruned to eliminate duplicates Z: 9 11.420 1.853 0.417 0.603 0.875 0.625 N 1.594 9 residues pruned to eliminate duplicates Z: 40 20.106 1.953 0.519 0.450 0.846 0.487 CB 1.350 40 residues pruned to eliminate duplicates Z: 16 29.428 2.078 0.880 0.872 1.000 0.800 CB 1.417 16 residues pruned to eliminate duplicates Z: 69 37.451 2.049 0.700 0.534 0.882 0.544 CB 1.429 94 residues pruned to eliminate duplicates Z: 17 27.443 2.112 0.505 0.928 1.000 0.750 CB 1.511 16 residues pruned to eliminate duplicates Z: 17 27.442 2.118 0.652 0.910 0.938 0.812 CB 1.484 17 residues pruned to eliminate duplicates Z: 11 19.173 2.190 0.391 0.802 1.000 0.900 CA 1.529 11 residues pruned to eliminate duplicates Z: 7 6.425 1.693 0.454 0.546 0.833 0.833 CA 1.223 Z: 8 11.333 1.961 0.723 0.664 0.857 0.714 CB 1.270 8 residues pruned to eliminate duplicates Z: 6 2.119 1.853 0.149 0.499 0.800 0.600 CB 0.557 Z: 13 15.475 1.898 0.461 0.859 0.917 0.833 CA 1.293 13 residues pruned to eliminate duplicates Z: 10 7.451 1.636 0.233 0.630 1.000 0.444 CB 1.090 10 residues pruned to eliminate duplicates Z: 41 26.931 1.983 0.591 0.525 0.900 0.700 CB 1.462 41 residues pruned to eliminate duplicates Z: 21 16.446 1.964 0.515 0.354 1.000 0.700 CB 1.448 22 residues pruned to eliminate duplicates Z: 22 15.319 1.916 0.562 0.341 1.000 0.619 CB 1.328 22 residues pruned to eliminate duplicates Z: 12 10.920 1.865 0.441 0.545 0.818 0.636 CB 1.433 12 residues pruned to eliminate duplicates Z: 12 11.555 1.908 0.864 0.392 0.727 0.636 N 1.511 12 residues pruned to eliminate duplicates 7 1.733 1.843 0.238 0.083 0.500 0.500 CB 1.063 ? Z: 11 6.473 1.790 0.159 0.308 0.800 0.500 O 1.527 Z: 9 5.772 1.652 0.435 0.353 0.875 0.250 CB 1.153 Z: 7 6.771 1.756 0.075 0.765 1.000 0.667 CA 1.158 Z: 60 23.932 1.956 0.377 0.448 0.915 0.593 CB 1.333 60 residues pruned to eliminate duplicates Z: 15 19.586 2.121 0.431 0.781 0.929 0.786 CB 1.450 15 residues pruned to eliminate duplicates Z: 19 19.592 1.997 0.564 0.539 0.944 0.889 CB 1.506 19 residues pruned to eliminate duplicates Z: 106 42.751 2.011 0.513 0.533 0.924 0.638 CB 1.437 137 residues pruned to eliminate duplicates Z: 10 6.207 1.380 0.260 0.693 0.889 0.667 C 1.122 Z: 21 14.134 1.935 0.493 0.462 0.850 0.600 CB 1.337 21 residues pruned to eliminate duplicates Z: 37 34.279 2.152 0.692 0.598 0.944 0.667 CB 1.514 Z: 9 10.038 1.554 0.383 0.788 1.000 0.875 CA 1.282 10 residues pruned to eliminate duplicates Z: 59 34.127 2.078 0.595 0.584 0.914 0.655 CB 1.364 59 residues pruned to eliminate duplicates Z: 9 5.880 1.556 0.147 0.657 0.875 0.875 CB 1.151 8 residues pruned to eliminate duplicates Z: 6 5.339 1.593 0.721 0.564 0.600 0.200 CA 1.364 6 residues pruned to eliminate duplicates Z: 13 14.249 1.819 0.573 0.738 0.917 0.583 CA 1.267 13 residues pruned to eliminate duplicates Z: 14 12.143 1.740 0.303 0.882 1.000 0.692 CA 1.074 14 residues pruned to eliminate duplicates Z: 9 13.326 1.642 0.533 0.859 1.000 0.750 C 1.377 9 residues pruned to eliminate duplicates Z: 14 24.438 2.190 0.502 0.868 1.000 0.846 CA 1.506 14 residues pruned to eliminate duplicates Z: 15 16.473 2.024 0.348 0.595 0.929 0.714 CA 1.587 15 residues pruned to eliminate duplicates Z: 9 10.883 1.570 0.417 0.805 1.000 0.750 CA 1.326 9 residues pruned to eliminate duplicates Z: 6 5.145 1.916 -0.060 0.676 0.800 0.600 CB 1.358 7 residues pruned to eliminate duplicates Z: 13 7.382 1.669 0.426 0.276 0.917 0.583 CB 1.259 13 residues pruned to eliminate duplicates Z: 7 4.417 1.700 0.239 0.288 0.833 0.333 N 1.304 4 residues pruned to eliminate duplicates Z: 15 30.367 2.149 1.034 0.910 0.929 0.786 CB 1.418 15 residues pruned to eliminate duplicates Z: 12 10.324 1.846 0.659 0.646 0.818 0.727 CB 1.085 12 residues pruned to eliminate duplicates Z: 31 29.960 2.023 0.958 0.607 0.900 0.633 CB 1.386 31 residues pruned to eliminate duplicates Z: 6 5.088 1.677 0.192 0.469 1.000 0.600 CB 1.175 Z: 56 41.358 2.112 0.802 0.623 0.909 0.709 CB 1.436 56 residues pruned to eliminate duplicates Z: 16 29.855 2.073 0.782 0.936 1.000 0.933 CB 1.453 16 residues pruned to eliminate duplicates Z: 8 11.763 1.758 0.630 0.697 1.000 0.571 CA 1.297 8 residues pruned to eliminate duplicates Z: 7 4.035 1.803 -0.061 0.579 0.833 0.667 CB 1.082 Z: 9 2.956 1.527 0.089 0.247 0.750 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 32 16.687 1.953 0.438 0.380 0.871 0.581 CB 1.392 32 residues pruned to eliminate duplicates Z: 14 25.963 2.111 0.909 0.865 1.000 0.692 CB 1.309 14 residues pruned to eliminate duplicates Z: 22 14.155 1.863 0.565 0.373 0.952 0.429 CB 1.275 22 residues pruned to eliminate duplicates Z: 20 11.717 1.794 0.436 0.426 0.842 0.579 CB 1.339 20 residues pruned to eliminate duplicates Z: 12 12.605 1.758 0.837 0.540 0.909 0.455 CB 1.245 13 residues pruned to eliminate duplicates Z: 36 34.097 2.183 0.658 0.608 0.971 0.657 CB 1.479 36 residues pruned to eliminate duplicates Z: 11 5.147 1.511 0.450 0.345 1.000 0.600 CB 0.879 11 residues pruned to eliminate duplicates Z: 21 16.643 1.880 0.706 0.450 0.850 0.550 CB 1.437 21 residues pruned to eliminate duplicates Z: 13 31.450 2.187 1.072 0.935 1.000 0.833 CB 1.397 13 residues pruned to eliminate duplicates Z: 6 4.270 1.713 0.592 0.500 1.000 0.800 CB 0.700 Z: 29 15.641 1.877 0.523 0.309 0.857 0.429 CB 1.491 29 residues pruned to eliminate duplicates Z: 10 5.356 1.706 0.207 0.369 0.667 0.556 N 1.496 10 residues pruned to eliminate duplicates Z: 52 25.678 2.004 0.461 0.441 0.882 0.510 CB 1.480 56 residues pruned to eliminate duplicates Z: 10 4.988 1.710 0.407 0.187 0.889 0.111 CB 1.130 8 residues pruned to eliminate duplicates Z: 13 17.932 2.012 0.851 0.570 0.917 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 8 15.611 1.956 0.550 0.814 1.000 0.857 N 1.482 14 residues pruned to eliminate duplicates Z: 22 22.220 2.088 0.354 0.745 0.952 0.810 CB 1.446 22 residues pruned to eliminate duplicates Z: 12 5.430 1.514 0.422 0.446 0.636 0.636 CB 1.263 Z: 18 11.985 1.904 0.512 0.439 0.824 0.588 CB 1.306 18 residues pruned to eliminate duplicates Z: 15 8.954 1.803 0.189 0.373 0.857 0.429 CA 1.491 15 residues pruned to eliminate duplicates Z: 11 10.670 1.801 0.375 0.563 0.900 0.700 CB 1.425 11 residues pruned to eliminate duplicates Z: 6 5.979 1.505 0.401 0.500 1.000 0.400 CB 1.268 Z: 14 7.341 1.527 0.521 0.399 0.769 0.385 CB 1.267 6 residues pruned to eliminate duplicates Z: 7 3.098 1.778 0.217 0.407 0.667 0.333 CB 0.966 11 residues pruned to eliminate duplicates Z: 10 11.940 1.524 0.580 0.818 1.000 0.778 CA 1.254 10 residues pruned to eliminate duplicates Z: 12 7.786 1.772 0.286 0.342 1.000 0.818 CB 1.224 12 residues pruned to eliminate duplicates Z: 16 17.402 2.038 0.653 0.484 0.867 0.600 CA 1.563 16 residues pruned to eliminate duplicates Z: 38 30.164 2.108 0.497 0.570 0.973 0.703 CB 1.510 38 residues pruned to eliminate duplicates Z: 17 17.056 1.952 0.637 0.467 1.000 0.688 CB 1.380 17 residues pruned to eliminate duplicates Z: 26 19.571 2.028 0.483 0.578 0.880 0.600 CB 1.371 26 residues pruned to eliminate duplicates Z: 37 22.016 1.877 0.518 0.536 0.889 0.528 CB 1.399 35 residues pruned to eliminate duplicates Z: 7 8.781 1.802 0.279 0.594 1.000 0.667 CB 1.422 Z: 37 19.851 1.889 0.363 0.473 0.917 0.528 CB 1.441 37 residues pruned to eliminate duplicates Z: 8 10.191 1.864 0.727 0.683 0.857 0.857 N 1.180 Z: 6 7.047 1.783 0.290 0.554 1.000 0.800 CA 1.301 6 residues pruned to eliminate duplicates Z: 56 44.390 2.133 0.739 0.674 0.909 0.673 CB 1.512 56 residues pruned to eliminate duplicates Z: 6 3.363 1.055 1.035 0.721 1.000 0.600 N 0.574 6 1.988 1.379 0.422 0.297 0.600 0.600 CB 0.948 ? Z: 6 8.366 1.757 0.994 0.498 1.000 0.800 CB 1.071 6 residues pruned to eliminate duplicates Z: 7 7.524 1.631 0.760 0.555 0.833 0.500 N 1.218 6 residues pruned to eliminate duplicates Z: 62 36.752 2.054 0.547 0.593 0.951 0.623 CB 1.426 69 residues pruned to eliminate duplicates Z: 14 16.500 2.037 0.258 0.658 1.000 0.923 CA 1.542 14 residues pruned to eliminate duplicates Z: 7 5.369 1.725 0.216 0.500 0.833 0.667 CB 1.254 6 residues pruned to eliminate duplicates Z: 7 3.026 1.278 1.131 0.747 1.000 0.333 CB 0.364 Z: 7 2.267 1.120 0.388 0.376 0.833 0.667 C 0.816 6 1.229 1.690 0.465 0.129 0.400 0.200 CB 0.882 ? Z: 7 3.558 1.589 0.275 0.441 0.667 0.167 CB 1.142 Z: 6 2.494 1.586 -0.253 0.654 1.000 0.600 CB 0.816 Z: 22 15.207 1.887 0.476 0.340 0.952 0.524 CB 1.489 22 residues pruned to eliminate duplicates Z: 13 31.862 2.181 1.260 0.926 1.000 0.583 CB 1.308 13 residues pruned to eliminate duplicates Z: 15 8.795 1.666 0.591 0.466 0.786 0.714 CB 1.168 15 residues pruned to eliminate duplicates Z: 10 13.349 1.504 0.658 0.879 1.000 0.889 C 1.294 10 residues pruned to eliminate duplicates Z: 10 15.340 2.075 0.385 0.807 1.000 0.889 CA 1.361 10 residues pruned to eliminate duplicates Z: 9 13.137 1.702 0.452 0.857 1.000 0.750 CA 1.385 9 residues pruned to eliminate duplicates Z: 33 20.267 1.974 0.375 0.520 0.938 0.781 CB 1.380 33 residues pruned to eliminate duplicates Z: 57 27.178 1.987 0.386 0.520 0.893 0.661 CB 1.449 43 residues pruned to eliminate duplicates Z: 38 22.684 2.074 0.485 0.482 0.865 0.568 CB 1.426 38 residues pruned to eliminate duplicates Z: 9 7.518 1.539 0.348 0.794 0.875 0.750 CB 1.132 9 residues pruned to eliminate duplicates Z: 13 29.599 2.164 0.905 0.911 1.000 0.833 CB 1.469 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 15.146 1.790 0.544 0.586 0.882 0.588 CB 1.388 19 residues pruned to eliminate duplicates Z: 7 2.807 1.446 0.158 0.396 0.833 0.333 CA 0.917 Z: 6 7.248 1.776 0.559 0.452 0.800 0.600 CA 1.537 6 residues pruned to eliminate duplicates Z: 31 31.814 2.240 0.629 0.594 0.900 0.733 CB 1.616 31 residues pruned to eliminate duplicates Z: 40 27.822 2.071 0.524 0.542 0.923 0.718 CB 1.468 40 residues pruned to eliminate duplicates Z: 33 29.794 2.227 0.553 0.584 0.906 0.781 CB 1.550 33 residues pruned to eliminate duplicates Z: 35 28.070 2.094 0.702 0.515 0.941 0.676 CB 1.414 35 residues pruned to eliminate duplicates Z: 37 26.700 2.153 0.440 0.556 0.889 0.667 CB 1.528 37 residues pruned to eliminate duplicates Z: 40 23.808 2.103 0.433 0.522 0.872 0.667 CB 1.420 40 residues pruned to eliminate duplicates Z: 34 32.545 2.209 0.561 0.585 0.970 0.727 CB 1.562 34 residues pruned to eliminate duplicates Z: 38 29.954 2.145 0.510 0.561 0.946 0.676 CB 1.516 38 residues pruned to eliminate duplicates Z: 38 32.045 2.150 0.531 0.587 0.946 0.676 CB 1.557 38 residues pruned to eliminate duplicates Z: 38 28.294 2.122 0.439 0.572 0.946 0.595 CB 1.503 38 residues pruned to eliminate duplicates Z: 38 26.520 2.137 0.452 0.560 0.865 0.649 CB 1.532 38 residues pruned to eliminate duplicates Z: 35 30.681 2.168 0.443 0.589 0.971 0.706 CB 1.592 35 residues pruned to eliminate duplicates Z: 43 30.841 2.120 0.456 0.600 0.976 0.667 CB 1.436 50 residues pruned to eliminate duplicates Z: 34 29.288 2.214 0.389 0.604 0.970 0.697 CB 1.549 34 residues pruned to eliminate duplicates Z: 37 26.894 2.164 0.464 0.542 0.889 0.722 CB 1.527 37 residues pruned to eliminate duplicates Z: 38 29.045 2.138 0.467 0.567 0.946 0.649 CB 1.509 38 residues pruned to eliminate duplicates Z: 28 16.926 2.009 0.573 0.579 0.815 0.333 CB 1.173 28 residues pruned to eliminate duplicates Z: 43 28.838 2.088 0.471 0.533 0.952 0.571 CB 1.472 43 residues pruned to eliminate duplicates Z: 34 31.968 2.208 0.534 0.624 0.970 0.697 CB 1.507 34 residues pruned to eliminate duplicates Z: 35 29.755 2.165 0.518 0.595 0.912 0.647 CB 1.555 35 residues pruned to eliminate duplicates Z: 36 32.781 2.161 0.494 0.638 0.971 0.686 CB 1.552 36 residues pruned to eliminate duplicates Z: 37 30.750 2.175 0.436 0.581 0.972 0.611 CB 1.561 37 residues pruned to eliminate duplicates Z: 37 29.712 2.171 0.605 0.560 0.917 0.556 CB 1.463 37 residues pruned to eliminate duplicates Z: 29 16.402 2.000 0.482 0.519 0.786 0.571 CB 1.306 29 residues pruned to eliminate duplicates Z: 37 31.072 2.165 0.512 0.600 0.944 0.667 CB 1.523 37 residues pruned to eliminate duplicates Z: 37 32.175 2.177 0.594 0.583 0.944 0.778 CB 1.511 37 residues pruned to eliminate duplicates Z: 20 24.677 2.075 0.623 0.692 0.895 0.789 CB 1.576 20 residues pruned to eliminate duplicates Z: 27 17.329 1.977 0.496 0.566 0.846 0.615 CB 1.274 27 residues pruned to eliminate duplicates Z: 36 19.546 1.900 0.472 0.465 0.857 0.600 CA 1.429 36 residues pruned to eliminate duplicates Z: 10 13.028 1.831 0.611 0.550 1.000 0.667 CB 1.403 10 residues pruned to eliminate duplicates Z: 11 12.519 1.713 0.627 0.576 1.000 0.700 CB 1.319 11 residues pruned to eliminate duplicates Z: 11 11.164 1.700 0.610 0.553 0.900 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 25 16.789 1.963 0.392 0.476 0.792 0.583 CA 1.623 25 residues pruned to eliminate duplicates Z: 9 12.649 1.865 0.695 0.726 0.875 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 29 15.029 1.931 0.306 0.388 0.821 0.607 CA 1.543 29 residues pruned to eliminate duplicates Z: 26 16.807 1.911 0.439 0.454 0.840 0.520 CA 1.524 26 residues pruned to eliminate duplicates Z: 26 16.130 1.949 0.470 0.464 0.760 0.600 CB 1.537 26 residues pruned to eliminate duplicates Z: 47 26.988 1.848 0.561 0.536 0.913 0.522 CB 1.459 37 residues pruned to eliminate duplicates Z: 6 2.310 1.417 0.445 0.255 0.800 0.200 CA 0.836 6 residues pruned to eliminate duplicates Z: 20 14.192 1.934 0.389 0.451 0.895 0.526 CB 1.424 20 residues pruned to eliminate duplicates Z: 15 13.924 2.059 0.261 0.492 0.929 0.500 CA 1.556 15 residues pruned to eliminate duplicates Z: 14 16.370 2.072 0.373 0.575 0.923 0.615 CA 1.609 14 residues pruned to eliminate duplicates Z: 39 23.399 1.825 0.623 0.537 0.868 0.447 CA 1.424 39 residues pruned to eliminate duplicates Z: 15 15.278 2.052 0.323 0.529 0.929 0.571 CA 1.575 15 residues pruned to eliminate duplicates Z: 15 13.719 2.033 0.133 0.585 0.929 0.714 CA 1.579 15 residues pruned to eliminate duplicates Z: 11 3.167 1.499 0.368 0.166 0.600 0.200 CB 1.221 11 residues pruned to eliminate duplicates Z: 26 18.172 1.965 0.434 0.492 0.920 0.560 CA 1.413 26 residues pruned to eliminate duplicates Z: 24 20.511 1.916 0.678 0.494 0.957 0.609 CB 1.399 24 residues pruned to eliminate duplicates Z: 12 16.041 1.908 0.803 0.601 1.000 0.727 CA 1.277 12 residues pruned to eliminate duplicates Z: 24 19.868 1.942 0.655 0.506 0.913 0.652 CB 1.404 24 residues pruned to eliminate duplicates Z: 41 24.558 1.858 0.568 0.514 0.925 0.525 CB 1.421 41 residues pruned to eliminate duplicates Z: 38 23.747 1.846 0.570 0.542 0.919 0.622 CA 1.406 38 residues pruned to eliminate duplicates Z: 33 20.910 1.760 0.685 0.572 0.938 0.562 CB 1.240 33 residues pruned to eliminate duplicates Z: 6 3.153 1.501 0.784 0.238 0.800 0.400 CA 0.893 6 residues pruned to eliminate duplicates Z: 25 20.172 1.709 0.746 0.567 0.958 0.375 CB 1.350 25 residues pruned to eliminate duplicates Z: 25 19.120 1.721 0.709 0.577 0.917 0.500 CB 1.344 25 residues pruned to eliminate duplicates Z: 23 20.307 1.773 0.720 0.589 0.909 0.591 CA 1.434 23 residues pruned to eliminate duplicates Z: 34 17.418 1.753 0.654 0.491 0.879 0.424 CB 1.200 34 residues pruned to eliminate duplicates Z: 37 26.259 1.879 0.609 0.563 0.944 0.583 CA 1.442 37 residues pruned to eliminate duplicates Z: 25 17.256 1.708 0.706 0.522 0.875 0.458 CA 1.352 25 residues pruned to eliminate duplicates Z: 10 10.047 1.611 0.493 0.684 0.889 0.222 C 1.323 10 residues pruned to eliminate duplicates Z: 11 15.404 1.630 0.702 0.721 1.000 0.500 C 1.439 11 residues pruned to eliminate duplicates Z: 13 13.383 1.692 0.578 0.581 0.917 0.583 CB 1.459 13 residues pruned to eliminate duplicates Z: 10 10.427 1.691 0.381 0.618 0.889 0.556 O 1.498 9 residues pruned to eliminate duplicates Z: 9 11.306 1.695 0.364 0.828 1.000 0.625 C 1.301 9 residues pruned to eliminate duplicates Z: 17 10.565 1.653 0.558 0.512 0.875 0.562 CB 1.158 14 residues pruned to eliminate duplicates Z: 11 10.154 1.575 0.382 0.838 0.900 0.700 N 1.225 11 residues pruned to eliminate duplicates Z: 7 2.920 1.874 0.344 0.217 0.500 0.167 N 1.319 7 residues pruned to eliminate duplicates Z: 8 3.003 1.572 0.206 0.289 0.571 0.143 N 1.328 8 residues pruned to eliminate duplicates Z: 10 5.872 1.601 0.461 0.248 0.889 0.667 CB 1.259 10 residues pruned to eliminate duplicates Z: 9 4.813 1.728 0.192 0.287 0.875 0.375 CB 1.199 18 residues pruned to eliminate duplicates Z: 6 3.622 1.489 0.482 0.521 0.800 0.400 CA 0.899 6 residues pruned to eliminate duplicates Z: 40 21.864 1.957 0.399 0.532 0.872 0.513 CB 1.421 40 residues pruned to eliminate duplicates Z: 51 22.926 1.868 0.494 0.475 0.880 0.560 CB 1.354 51 residues pruned to eliminate duplicates Z: 45 19.039 1.858 0.435 0.355 0.955 0.614 CB 1.320 45 residues pruned to eliminate duplicates Z: 39 25.034 1.999 0.461 0.540 0.974 0.658 CB 1.373 39 residues pruned to eliminate duplicates Z: 23 13.750 1.930 0.466 0.398 0.909 0.545 CB 1.269 23 residues pruned to eliminate duplicates Z: 39 27.480 1.985 0.573 0.537 0.947 0.605 CB 1.453 39 residues pruned to eliminate duplicates Z: 41 21.123 1.947 0.533 0.453 0.850 0.525 CB 1.381 41 residues pruned to eliminate duplicates Z: 35 21.561 2.021 0.384 0.457 0.912 0.618 CB 1.515 35 residues pruned to eliminate duplicates Z: 55 22.217 1.913 0.446 0.389 0.907 0.556 CB 1.355 126 residues pruned to eliminate duplicates Z: 6 7.819 1.769 0.569 0.638 1.000 0.800 CB 1.107 6 residues pruned to eliminate duplicates Z: 95 46.469 2.057 0.623 0.587 0.926 0.617 CB 1.427 95 residues pruned to eliminate duplicates Z: 16 18.709 1.930 0.685 0.689 0.867 0.667 CB 1.441 16 residues pruned to eliminate duplicates Z: 36 26.885 2.015 0.561 0.502 0.971 0.600 CB 1.486 36 residues pruned to eliminate duplicates Z: 17 18.641 1.989 0.683 0.672 0.938 0.625 CB 1.267 17 residues pruned to eliminate duplicates Z: 43 27.085 1.955 0.579 0.490 0.952 0.667 CB 1.437 43 residues pruned to eliminate duplicates Z: 13 27.637 2.202 0.655 0.816 1.000 0.750 CA 1.664 13 residues pruned to eliminate duplicates Z: 15 20.967 2.074 0.496 0.745 0.929 0.714 CB 1.563 15 residues pruned to eliminate duplicates Z: 16 16.912 2.021 0.491 0.731 0.867 0.733 CB 1.358 16 residues pruned to eliminate duplicates Z: 14 25.526 2.173 0.570 0.822 1.000 0.846 CB 1.570 14 residues pruned to eliminate duplicates Z: 15 19.819 2.142 0.362 0.721 0.929 0.786 CB 1.601 15 residues pruned to eliminate duplicates Z: 36 25.723 2.020 0.467 0.520 0.971 0.714 CB 1.480 36 residues pruned to eliminate duplicates Z: 41 21.486 1.969 0.365 0.506 0.925 0.650 CB 1.358 41 residues pruned to eliminate duplicates Z: 37 20.084 1.958 0.478 0.480 0.861 0.611 CB 1.371 37 residues pruned to eliminate duplicates Z: 16 16.430 2.081 0.366 0.690 0.867 0.600 CB 1.447 16 residues pruned to eliminate duplicates Z: 15 21.987 2.121 0.600 0.742 0.929 0.714 CB 1.502 15 residues pruned to eliminate duplicates Z: 16 18.651 2.065 0.371 0.690 0.933 0.667 CB 1.531 16 residues pruned to eliminate duplicates Z: 14 24.055 2.157 0.451 0.836 1.000 0.846 CB 1.595 14 residues pruned to eliminate duplicates Z: 95 48.869 2.068 0.637 0.579 0.947 0.670 CB 1.458 95 residues pruned to eliminate duplicates Z: 6 5.247 1.471 0.978 0.375 0.800 0.600 O 1.153 6 residues pruned to eliminate duplicates Z: 28 26.701 2.034 0.734 0.649 0.815 0.667 CB 1.557 28 residues pruned to eliminate duplicates Z: 57 41.410 2.088 0.718 0.620 0.929 0.679 CB 1.483 56 residues pruned to eliminate duplicates Z: 18 20.988 2.051 0.457 0.748 0.941 0.765 CB 1.449 18 residues pruned to eliminate duplicates Z: 24 23.953 2.070 0.654 0.636 0.870 0.565 CB 1.477 24 residues pruned to eliminate duplicates Z: 56 41.608 2.118 0.676 0.628 0.927 0.727 CB 1.511 57 residues pruned to eliminate duplicates Z: 16 26.948 2.092 0.724 0.910 0.933 0.867 CB 1.466 16 residues pruned to eliminate duplicates Z: 19 23.478 2.180 0.648 0.718 0.889 0.778 CB 1.423 19 residues pruned to eliminate duplicates Z: 22 25.058 2.118 0.865 0.651 0.857 0.714 CB 1.403 22 residues pruned to eliminate duplicates Z: 21 25.898 2.171 0.745 0.672 0.850 0.600 CB 1.535 21 residues pruned to eliminate duplicates Z: 28 25.660 2.063 0.620 0.624 0.852 0.667 CB 1.543 28 residues pruned to eliminate duplicates Z: 20 28.201 2.180 0.746 0.707 0.947 0.579 CB 1.486 20 residues pruned to eliminate duplicates Z: 23 22.523 2.123 0.819 0.605 0.818 0.455 CB 1.375 23 residues pruned to eliminate duplicates Z: 55 39.261 2.134 0.648 0.650 0.907 0.704 CB 1.456 55 residues pruned to eliminate duplicates Z: 14 27.351 2.096 1.215 0.904 0.923 0.538 CB 1.260 14 residues pruned to eliminate duplicates Z: 56 44.532 2.124 0.866 0.642 0.909 0.600 CB 1.460 56 residues pruned to eliminate duplicates Z: 14 29.692 2.102 1.116 0.893 1.000 0.692 CB 1.329 14 residues pruned to eliminate duplicates Z: 56 42.774 2.113 0.796 0.638 0.909 0.618 CB 1.468 56 residues pruned to eliminate duplicates Z: 56 41.216 2.116 0.788 0.639 0.873 0.600 CB 1.478 56 residues pruned to eliminate duplicates Z: 53 38.770 2.113 0.765 0.632 0.904 0.596 CB 1.408 53 residues pruned to eliminate duplicates Z: 55 43.753 2.147 0.792 0.661 0.907 0.630 CB 1.469 55 residues pruned to eliminate duplicates Z: 72 45.656 2.097 0.742 0.612 0.901 0.535 CB 1.481 72 residues pruned to eliminate duplicates Z: 59 43.573 2.109 0.815 0.607 0.931 0.621 CB 1.450 59 residues pruned to eliminate duplicates Z: 56 44.430 2.124 0.854 0.627 0.891 0.582 CB 1.515 56 residues pruned to eliminate duplicates Z: 57 43.133 2.122 0.859 0.619 0.929 0.661 CB 1.406 57 residues pruned to eliminate duplicates Z: 71 46.613 2.120 0.828 0.604 0.886 0.643 CB 1.470 71 residues pruned to eliminate duplicates Z: 57 36.007 2.086 0.841 0.467 0.857 0.571 CB 1.511 57 residues pruned to eliminate duplicates Z: 39 27.749 2.118 0.687 0.542 0.842 0.553 CB 1.436 39 residues pruned to eliminate duplicates Z: 54 44.932 2.135 0.781 0.651 0.962 0.660 CB 1.466 54 residues pruned to eliminate duplicates Z: 57 44.122 2.115 0.814 0.623 0.946 0.643 CB 1.446 57 residues pruned to eliminate duplicates Z: 36 34.035 2.090 0.767 0.617 0.943 0.714 CB 1.480 36 residues pruned to eliminate duplicates Z: 59 45.664 2.111 0.779 0.636 0.931 0.569 CB 1.509 59 residues pruned to eliminate duplicates Z: 56 43.343 2.133 0.776 0.617 0.927 0.618 CB 1.489 56 residues pruned to eliminate duplicates Z: 59 43.679 2.117 0.745 0.654 0.897 0.603 CB 1.500 59 residues pruned to eliminate duplicates Z: 54 44.418 2.151 0.807 0.644 0.943 0.736 CB 1.455 54 residues pruned to eliminate duplicates Z: 56 43.906 2.140 0.809 0.634 0.909 0.655 CB 1.482 56 residues pruned to eliminate duplicates Z: 56 40.866 2.120 0.710 0.640 0.891 0.600 CB 1.497 56 residues pruned to eliminate duplicates Z: 56 43.621 2.132 0.740 0.647 0.927 0.691 CB 1.490 56 residues pruned to eliminate duplicates Z: 37 30.068 2.062 0.568 0.603 0.972 0.722 CB 1.446 37 residues pruned to eliminate duplicates Z: 72 46.648 2.103 0.667 0.679 0.930 0.676 CB 1.441 72 residues pruned to eliminate duplicates Z: 59 42.135 2.121 0.723 0.625 0.897 0.655 CB 1.500 59 residues pruned to eliminate duplicates Z: 20 23.851 2.105 0.548 0.785 0.895 0.789 CB 1.460 20 residues pruned to eliminate duplicates Z: 56 42.630 2.127 0.769 0.622 0.909 0.582 CB 1.498 56 residues pruned to eliminate duplicates Z: 35 33.025 2.113 0.636 0.614 0.971 0.618 CB 1.515 35 residues pruned to eliminate duplicates Z: 55 45.744 2.151 0.830 0.652 0.926 0.667 CB 1.483 55 residues pruned to eliminate duplicates Z: 18 26.539 2.083 0.848 0.749 0.941 0.647 CB 1.422 18 residues pruned to eliminate duplicates Z: 19 31.719 2.124 0.690 0.814 1.000 0.778 CB 1.585 19 residues pruned to eliminate duplicates Z: 56 41.577 2.106 0.704 0.635 0.927 0.655 CB 1.484 56 residues pruned to eliminate duplicates Z: 72 43.804 2.107 0.659 0.556 0.930 0.648 CB 1.516 72 residues pruned to eliminate duplicates Z: 36 35.118 2.049 0.703 0.643 0.971 0.743 CB 1.532 36 residues pruned to eliminate duplicates Z: 56 43.315 2.141 0.755 0.641 0.909 0.691 CB 1.498 56 residues pruned to eliminate duplicates Z: 20 25.888 2.075 0.593 0.761 1.000 0.789 CB 1.425 20 residues pruned to eliminate duplicates Z: 56 43.446 2.124 0.771 0.652 0.927 0.582 CB 1.458 56 residues pruned to eliminate duplicates Z: 13 8.503 1.794 0.481 0.210 0.917 0.500 CB 1.418 13 residues pruned to eliminate duplicates Z: 45 19.710 1.841 0.597 0.422 0.841 0.523 CB 1.304 62 residues pruned to eliminate duplicates Z: 6 3.269 1.249 0.546 0.452 1.000 0.400 O 0.795 Z: 6 5.967 1.534 0.866 0.306 1.000 0.800 O 1.157 6 residues pruned to eliminate duplicates Z: 6 6.006 1.667 0.860 0.241 0.800 0.600 N 1.462 Z: 6 4.453 2.004 0.405 0.193 0.800 0.200 CA 1.275 2 residues pruned to eliminate duplicates Z: 6 5.650 1.783 0.760 0.314 0.800 0.600 CA 1.236 5 residues pruned to eliminate duplicates Z: 7 4.338 1.818 0.907 0.234 0.500 0.333 CB 1.392 5 residues pruned to eliminate duplicates Z: 6 4.780 1.588 0.649 0.457 1.000 0.600 N 0.853 6 residues pruned to eliminate duplicates Z: 6 3.390 1.515 0.381 0.379 1.000 0.600 CA 0.825 169 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 144 D: 10 CC for partial structure against native data = 26.92 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.622, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.727, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.733, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.741, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.741, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.742, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.741, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1151 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 273 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 15.608 2.185 0.316 0.378 0.824 0.647 CB 1.822 B: 23 18.111 1.995 0.418 0.397 0.909 0.591 O 1.673 18 residues pruned to eliminate duplicates C: 15 29.806 2.121 1.001 0.920 0.929 0.571 CB 1.423 D: 19 12.715 2.090 0.354 0.379 0.778 0.444 CB 1.549 19 residues pruned to eliminate duplicates E: 45 35.322 2.133 0.705 0.524 0.909 0.614 CB 1.573 23 residues pruned to eliminate duplicates F: 16 30.517 2.117 0.919 0.920 0.933 0.733 CA 1.463 15 residues pruned to eliminate duplicates G: 19 27.651 1.958 0.815 0.883 0.944 0.778 CB 1.404 19 residues pruned to eliminate duplicates H: 36 28.776 2.014 0.596 0.568 0.943 0.686 CB 1.502 I: 11 21.080 2.054 0.741 0.871 1.000 0.700 CA 1.360 11 residues pruned to eliminate duplicates J: 10 10.132 1.764 0.545 0.579 0.889 0.556 CB 1.292 K: 10 14.528 2.180 0.177 0.863 1.000 0.889 CA 1.385 10 residues pruned to eliminate duplicates L: 17 24.006 2.120 0.363 0.908 0.938 0.812 CB 1.573 17 residues pruned to eliminate duplicates M: 20 10.762 1.762 0.496 0.327 0.895 0.684 CB 1.265 N: 17 34.580 2.089 0.766 0.930 1.000 0.750 CA 1.639 17 residues pruned to eliminate duplicates O: 9 4.495 1.930 0.534 0.310 0.625 0.375 CB 1.061 P: 13 25.264 2.153 0.749 0.902 1.000 1.000 CB 1.382 13 residues pruned to eliminate duplicates Q: 59 47.995 2.163 0.788 0.640 0.914 0.552 CB 1.564 61 residues pruned to eliminate duplicates R: 17 28.142 2.113 0.496 0.928 1.000 0.625 CB 1.559 17 residues pruned to eliminate duplicates S: 18 22.734 2.201 0.625 0.443 0.941 0.588 CB 1.736 T: 6 6.150 1.911 0.209 0.465 0.800 0.600 O 1.541 5 residues pruned to eliminate duplicates U: 15 29.233 2.162 0.693 0.899 1.000 0.857 CA 1.526 15 residues pruned to eliminate duplicates V: 6 13.642 1.923 0.655 0.819 1.000 0.800 O 1.453 W: 18 25.373 2.019 0.582 0.908 1.000 0.824 CB 1.368 18 residues pruned to eliminate duplicates X: 21 27.258 2.199 0.715 0.655 0.900 0.650 CB 1.555 21 residues pruned to eliminate duplicates Y: 16 31.094 2.101 0.658 0.909 1.000 0.867 CB 1.635 16 residues pruned to eliminate duplicates Z: 14 16.067 1.805 0.811 0.808 0.923 0.692 CA 1.129 14 residues pruned to eliminate duplicates Z: 16 25.318 2.102 0.485 0.919 0.933 0.867 CB 1.581 16 residues pruned to eliminate duplicates Z: 56 48.463 2.177 0.808 0.641 0.945 0.636 CB 1.539 56 residues pruned to eliminate duplicates Z: 7 6.707 1.827 0.184 0.610 0.833 0.667 CB 1.369 Z: 8 4.078 1.836 -0.103 0.483 0.857 0.857 CB 1.110 Z: 33 16.968 1.952 0.548 0.355 0.844 0.656 CB 1.376 28 residues pruned to eliminate duplicates Z: 13 16.602 1.961 0.516 0.871 1.000 0.750 CA 1.176 13 residues pruned to eliminate duplicates Z: 12 19.591 1.948 0.617 0.854 0.909 0.818 CA 1.524 12 residues pruned to eliminate duplicates Z: 9 14.966 1.944 0.611 0.700 0.875 0.500 N 1.610 Z: 39 28.156 1.980 0.602 0.531 0.947 0.684 CB 1.475 38 residues pruned to eliminate duplicates Z: 17 31.428 2.145 0.777 0.875 1.000 0.812 CB 1.499 17 residues pruned to eliminate duplicates Z: 7 11.887 1.876 0.633 0.678 1.000 0.500 CB 1.345 Z: 16 28.083 2.107 0.518 0.926 1.000 0.933 CB 1.590 16 residues pruned to eliminate duplicates Z: 16 33.815 2.150 0.885 0.927 1.000 0.800 CB 1.510 16 residues pruned to eliminate duplicates Z: 14 14.109 1.980 0.361 0.530 0.923 0.846 CA 1.528 6 residues pruned to eliminate duplicates Z: 52 24.327 2.010 0.465 0.383 0.882 0.529 CB 1.485 44 residues pruned to eliminate duplicates Z: 16 28.741 2.100 0.730 0.911 1.000 0.933 CA 1.447 16 residues pruned to eliminate duplicates Z: 6 4.848 1.712 0.275 0.685 1.000 0.400 CA 0.838 6 residues pruned to eliminate duplicates Z: 15 27.426 2.143 0.668 0.928 0.929 0.786 CB 1.547 15 residues pruned to eliminate duplicates Z: 13 15.804 1.967 0.447 0.876 1.000 1.000 CA 1.165 13 residues pruned to eliminate duplicates Z: 23 30.024 2.196 0.746 0.686 0.864 0.773 CA 1.631 23 residues pruned to eliminate duplicates Z: 14 16.500 1.801 0.595 0.861 1.000 0.923 CA 1.170 14 residues pruned to eliminate duplicates Z: 17 20.935 2.141 0.556 0.471 0.938 0.562 CB 1.726 17 residues pruned to eliminate duplicates Z: 36 37.108 2.146 0.645 0.656 1.000 0.657 CB 1.537 36 residues pruned to eliminate duplicates Z: 17 31.490 2.094 0.725 0.939 1.000 0.875 CB 1.514 17 residues pruned to eliminate duplicates Z: 16 16.454 1.792 0.767 0.850 0.933 0.533 CB 1.065 Z: 17 14.915 1.909 0.601 0.457 1.000 0.562 CB 1.274 17 residues pruned to eliminate duplicates Z: 35 21.251 1.983 0.446 0.403 0.912 0.529 CB 1.545 35 residues pruned to eliminate duplicates Z: 12 7.949 1.663 0.429 0.520 0.818 0.636 CB 1.208 Z: 22 16.207 2.020 0.461 0.369 0.810 0.619 CB 1.703 22 residues pruned to eliminate duplicates Z: 18 22.626 2.169 0.565 0.486 0.882 0.588 CB 1.859 18 residues pruned to eliminate duplicates Z: 16 9.100 1.833 0.534 0.390 0.800 0.467 CB 1.173 Z: 17 22.568 1.959 0.791 0.784 0.938 0.812 CA 1.337 17 residues pruned to eliminate duplicates Z: 6 6.153 1.932 0.094 0.592 0.800 0.600 CB 1.491 6 residues pruned to eliminate duplicates Z: 16 6.714 1.738 0.316 0.435 0.800 0.600 CB 1.013 12 residues pruned to eliminate duplicates Z: 21 19.940 1.976 0.510 0.460 1.000 0.650 CB 1.557 21 residues pruned to eliminate duplicates Z: 16 29.021 2.065 0.834 0.896 1.000 0.800 CA 1.417 16 residues pruned to eliminate duplicates Z: 14 18.845 1.916 0.758 0.879 1.000 0.923 CB 1.125 16 residues pruned to eliminate duplicates Z: 7 7.050 1.962 0.457 0.559 0.667 0.667 O 1.426 Z: 14 15.843 1.903 0.642 0.872 0.923 0.846 CB 1.110 14 residues pruned to eliminate duplicates Z: 24 26.987 2.134 0.601 0.643 0.870 0.652 CB 1.657 24 residues pruned to eliminate duplicates Z: 59 42.673 2.149 0.681 0.651 0.862 0.707 CB 1.563 59 residues pruned to eliminate duplicates Z: 16 29.143 2.146 0.811 0.906 0.933 0.800 CB 1.475 16 residues pruned to eliminate duplicates Z: 17 6.268 1.528 0.376 0.428 0.812 0.375 CB 0.988 Z: 26 18.232 2.063 0.365 0.405 0.920 0.680 CB 1.555 26 residues pruned to eliminate duplicates Z: 15 20.946 1.749 0.741 0.896 1.000 0.714 CA 1.317 15 residues pruned to eliminate duplicates Z: 16 28.189 2.169 0.467 0.920 1.000 0.867 CA 1.611 16 residues pruned to eliminate duplicates Z: 10 13.385 1.649 0.491 0.867 1.000 0.889 CA 1.328 Z: 11 13.283 1.515 0.898 0.728 0.900 0.600 CA 1.322 10 residues pruned to eliminate duplicates Z: 21 16.162 1.756 0.630 0.520 0.850 0.500 CB 1.456 11 residues pruned to eliminate duplicates Z: 10 12.954 1.849 0.768 0.582 0.889 0.556 CB 1.373 15 residues pruned to eliminate duplicates Z: 37 30.213 2.099 0.582 0.580 0.944 0.778 CB 1.487 53 residues pruned to eliminate duplicates Z: 14 13.775 1.851 0.386 0.857 0.923 0.846 CA 1.188 14 residues pruned to eliminate duplicates Z: 49 21.891 1.996 0.374 0.363 0.896 0.542 CB 1.490 49 residues pruned to eliminate duplicates Z: 6 3.224 1.607 0.200 0.298 0.800 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 15 23.372 2.160 0.534 0.740 0.929 0.786 CA 1.637 17 residues pruned to eliminate duplicates Z: 24 17.286 2.005 0.246 0.463 0.913 0.565 CB 1.641 24 residues pruned to eliminate duplicates Z: 99 41.857 2.045 0.580 0.467 0.898 0.561 CB 1.506 99 residues pruned to eliminate duplicates Z: 9 12.957 1.739 0.884 0.774 0.875 0.500 CA 1.254 9 residues pruned to eliminate duplicates Z: 14 18.882 1.900 1.051 0.857 0.923 0.846 CB 1.073 14 residues pruned to eliminate duplicates Z: 6 2.270 1.948 -0.361 0.626 0.800 0.600 CB 0.905 6 residues pruned to eliminate duplicates Z: 14 16.113 1.898 0.402 0.867 1.000 0.846 CB 1.229 14 residues pruned to eliminate duplicates Z: 26 32.304 2.123 0.789 0.658 0.960 0.720 CB 1.530 26 residues pruned to eliminate duplicates Z: 8 6.145 1.741 0.598 0.511 0.714 0.571 O 1.157 7 residues pruned to eliminate duplicates Z: 9 3.607 1.820 0.204 0.561 0.750 0.500 CB 0.732 9 residues pruned to eliminate duplicates Z: 22 15.965 1.956 0.522 0.378 0.905 0.667 CB 1.474 22 residues pruned to eliminate duplicates Z: 17 22.050 2.100 0.199 0.916 1.000 0.938 CA 1.546 17 residues pruned to eliminate duplicates Z: 8 16.440 1.820 0.671 0.803 1.000 0.857 CA 1.568 8 residues pruned to eliminate duplicates Z: 13 11.384 1.790 0.550 0.420 0.833 0.417 CA 1.545 13 residues pruned to eliminate duplicates Z: 14 23.181 2.154 0.435 0.834 1.000 0.923 CA 1.559 14 residues pruned to eliminate duplicates Z: 25 15.478 2.063 0.267 0.375 0.875 0.375 CB 1.578 25 residues pruned to eliminate duplicates Z: 11 19.857 2.071 0.680 0.831 1.000 0.800 CA 1.356 11 residues pruned to eliminate duplicates Z: 15 22.658 2.075 0.596 0.732 0.929 0.500 CA 1.597 15 residues pruned to eliminate duplicates Z: 7 3.825 2.018 0.039 0.563 0.833 0.667 CB 0.840 7 residues pruned to eliminate duplicates Z: 7 5.913 1.907 0.292 0.541 0.833 0.333 CB 1.130 7 residues pruned to eliminate duplicates Z: 27 15.196 1.734 0.432 0.493 0.885 0.577 CA 1.367 15 residues pruned to eliminate duplicates Z: 7 11.334 1.983 0.691 0.710 0.833 0.833 CB 1.369 7 residues pruned to eliminate duplicates Z: 8 3.576 1.789 0.201 0.509 0.714 0.429 N 0.872 Z: 20 17.084 2.097 0.489 0.383 0.895 0.526 CB 1.588 20 residues pruned to eliminate duplicates Z: 12 12.235 1.477 0.744 0.795 1.000 0.545 CA 1.106 12 residues pruned to eliminate duplicates Z: 56 44.953 2.176 0.685 0.629 0.927 0.655 CB 1.579 56 residues pruned to eliminate duplicates Z: 13 10.391 1.810 0.416 0.842 0.750 0.750 CB 1.163 13 residues pruned to eliminate duplicates Z: 25 13.485 1.772 0.563 0.350 0.958 0.625 CB 1.220 45 residues pruned to eliminate duplicates Z: 6 3.704 1.692 -0.003 0.532 0.800 0.600 CA 1.190 Z: 14 7.342 1.642 0.556 0.320 0.846 0.308 CB 1.148 14 residues pruned to eliminate duplicates Z: 14 17.425 1.770 0.607 0.853 1.000 0.846 CB 1.256 14 residues pruned to eliminate duplicates Z: 50 22.410 1.964 0.393 0.399 0.898 0.633 CB 1.451 50 residues pruned to eliminate duplicates Z: 6 7.202 1.755 1.082 0.855 1.000 0.600 CB 0.650 6 residues pruned to eliminate duplicates Z: 14 10.082 1.866 0.116 0.437 0.923 0.462 CB 1.554 14 residues pruned to eliminate duplicates Z: 13 14.361 1.943 0.189 0.868 1.000 1.000 CB 1.312 13 residues pruned to eliminate duplicates Z: 36 22.150 2.019 0.389 0.560 0.886 0.629 CB 1.422 36 residues pruned to eliminate duplicates Z: 37 26.532 1.989 0.562 0.533 0.944 0.639 CB 1.459 37 residues pruned to eliminate duplicates Z: 6 8.493 1.666 0.366 0.835 1.000 1.000 CA 1.250 Z: 59 37.155 2.120 0.548 0.548 0.897 0.638 CB 1.583 59 residues pruned to eliminate duplicates Z: 15 18.725 1.892 0.623 0.845 1.000 0.786 CB 1.212 14 residues pruned to eliminate duplicates Z: 14 27.560 2.116 0.719 0.929 1.000 0.846 CB 1.470 14 residues pruned to eliminate duplicates Z: 17 25.382 2.104 0.497 0.901 1.000 0.812 CB 1.438 17 residues pruned to eliminate duplicates Z: 15 21.617 1.926 0.697 0.845 1.000 0.929 CB 1.314 14 residues pruned to eliminate duplicates Z: 11 7.463 1.833 0.338 0.445 0.800 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 14 23.407 2.132 0.546 0.892 0.923 0.923 CA 1.532 14 residues pruned to eliminate duplicates Z: 11 10.897 1.523 0.679 0.759 0.900 0.800 CA 1.189 11 residues pruned to eliminate duplicates Z: 13 6.519 1.591 0.466 0.442 0.750 0.583 CB 1.142 13 residues pruned to eliminate duplicates Z: 34 32.209 2.051 0.684 0.569 0.970 0.606 CB 1.567 34 residues pruned to eliminate duplicates Z: 49 25.619 1.990 0.506 0.421 0.938 0.521 CB 1.429 49 residues pruned to eliminate duplicates Z: 12 10.576 1.477 0.600 0.757 0.909 0.818 CB 1.181 12 residues pruned to eliminate duplicates Z: 29 32.789 2.093 0.639 0.680 0.964 0.786 CB 1.587 29 residues pruned to eliminate duplicates Z: 14 18.977 1.915 0.558 0.876 1.000 0.923 CB 1.282 14 residues pruned to eliminate duplicates Z: 6 3.637 1.559 0.262 0.390 0.800 0.600 N 1.161 Z: 13 23.309 1.905 0.862 0.833 1.000 0.667 CA 1.423 13 residues pruned to eliminate duplicates Z: 9 6.413 1.732 0.605 0.330 0.750 0.375 CB 1.310 9 residues pruned to eliminate duplicates Z: 19 27.238 1.961 0.677 0.880 1.000 0.722 CB 1.414 19 residues pruned to eliminate duplicates Z: 25 19.377 1.950 0.597 0.424 0.917 0.667 CB 1.499 25 residues pruned to eliminate duplicates Z: 23 19.161 1.989 0.484 0.406 0.955 0.682 CB 1.599 23 residues pruned to eliminate duplicates Z: 21 12.327 1.765 0.413 0.423 0.900 0.600 CB 1.330 Z: 11 10.912 1.858 0.655 0.729 0.900 0.700 CA 1.014 11 residues pruned to eliminate duplicates Z: 12 3.630 1.393 0.446 0.349 0.727 0.364 CB 0.880 Z: 8 3.388 1.490 0.505 0.279 0.714 0.286 O 1.027 8 residues pruned to eliminate duplicates Z: 59 45.039 2.153 0.726 0.634 0.914 0.586 CB 1.536 59 residues pruned to eliminate duplicates Z: 7 2.451 1.363 0.787 0.334 0.667 0.500 CB 0.739 Z: 7 8.960 1.428 0.895 0.609 1.000 0.333 CB 1.219 Z: 8 12.725 1.824 0.310 0.755 1.000 0.857 CA 1.604 8 residues pruned to eliminate duplicates Z: 23 22.741 2.001 0.600 0.647 0.955 0.636 CB 1.384 23 residues pruned to eliminate duplicates Z: 67 32.331 2.037 0.455 0.447 0.924 0.530 CB 1.534 67 residues pruned to eliminate duplicates Z: 17 36.571 2.041 1.016 0.934 1.000 0.812 CA 1.550 17 residues pruned to eliminate duplicates Z: 22 15.936 1.873 0.569 0.573 0.762 0.571 CB 1.448 22 residues pruned to eliminate duplicates Z: 10 4.085 1.563 -0.008 0.398 1.000 0.889 CA 0.979 5 residues pruned to eliminate duplicates Z: 23 14.920 1.777 0.396 0.531 0.955 0.545 CB 1.303 23 residues pruned to eliminate duplicates Z: 6 3.559 1.555 0.176 0.383 1.000 0.400 CB 0.985 Z: 13 5.594 1.474 0.600 0.280 0.833 0.750 N 1.053 13 residues pruned to eliminate duplicates Z: 10 16.780 2.011 0.926 0.854 1.000 0.778 CB 1.067 10 residues pruned to eliminate duplicates Z: 12 11.303 1.763 0.519 0.615 0.818 0.727 CA 1.395 12 residues pruned to eliminate duplicates Z: 13 6.045 1.667 0.329 0.222 0.833 0.583 CB 1.309 13 residues pruned to eliminate duplicates Z: 8 4.861 1.359 0.501 0.581 0.714 0.571 N 1.167 8 residues pruned to eliminate duplicates Z: 39 31.815 2.118 0.735 0.581 0.842 0.711 CB 1.543 39 residues pruned to eliminate duplicates Z: 19 13.474 2.031 0.434 0.461 0.722 0.611 CB 1.571 26 residues pruned to eliminate duplicates Z: 26 27.361 2.126 0.859 0.629 0.840 0.480 CB 1.460 26 residues pruned to eliminate duplicates Z: 12 5.156 1.572 0.414 0.248 0.818 0.273 O 1.143 12 residues pruned to eliminate duplicates Z: 18 15.429 2.178 0.473 0.334 0.882 0.529 CB 1.585 18 residues pruned to eliminate duplicates Z: 16 9.945 1.837 0.194 0.462 0.800 0.667 CB 1.521 16 residues pruned to eliminate duplicates Z: 17 20.947 2.073 0.176 0.920 1.000 0.812 CA 1.512 17 residues pruned to eliminate duplicates Z: 15 14.493 1.902 0.618 0.516 0.929 0.714 CB 1.334 15 residues pruned to eliminate duplicates Z: 34 29.064 2.065 0.633 0.599 0.939 0.515 CB 1.453 34 residues pruned to eliminate duplicates Z: 21 15.283 1.751 0.496 0.576 0.850 0.600 CB 1.427 21 residues pruned to eliminate duplicates Z: 10 3.237 1.429 0.470 0.325 0.667 0.444 CB 0.934 Z: 37 30.803 2.011 0.756 0.599 0.972 0.611 CB 1.360 37 residues pruned to eliminate duplicates Z: 6 7.476 1.992 0.039 0.677 1.000 0.800 CB 1.372 6 residues pruned to eliminate duplicates Z: 6 2.180 1.262 0.443 0.567 0.600 0.400 N 0.836 Z: 11 21.186 1.895 1.134 0.733 1.000 0.900 CB 1.344 11 residues pruned to eliminate duplicates Z: 9 7.582 1.743 0.401 0.463 0.875 0.625 CB 1.303 Z: 8 2.040 1.449 0.257 0.207 0.571 0.429 CB 1.047 8 residues pruned to eliminate duplicates Z: 13 11.857 1.936 0.596 0.425 0.750 0.500 CA 1.596 13 residues pruned to eliminate duplicates Z: 18 21.506 2.195 0.649 0.440 0.941 0.706 CB 1.628 18 residues pruned to eliminate duplicates Z: 9 6.941 1.733 0.611 0.434 0.875 0.500 N 1.076 9 residues pruned to eliminate duplicates Z: 8 8.459 1.668 0.522 0.671 1.000 0.714 CA 1.076 8 residues pruned to eliminate duplicates Z: 13 19.802 1.926 0.883 0.881 1.000 0.667 CB 1.141 13 residues pruned to eliminate duplicates Z: 23 27.810 2.171 0.599 0.715 0.864 0.682 CB 1.628 23 residues pruned to eliminate duplicates Z: 18 27.332 1.986 0.829 0.887 0.941 0.647 CB 1.398 18 residues pruned to eliminate duplicates Z: 6 2.350 1.642 -0.264 0.275 1.000 0.600 CB 1.122 6 residues pruned to eliminate duplicates Z: 8 6.566 1.597 0.672 0.489 0.714 0.714 CB 1.316 Using tripeptides from previous cycle as seeds Z: 7 4.641 1.631 0.135 0.603 1.000 0.833 CB 0.928 Z: 6 4.953 1.612 0.746 0.270 0.800 0.400 O 1.277 Z: 9 4.315 1.384 0.386 0.408 0.750 0.625 N 1.168 4 residues pruned to eliminate duplicates Z: 11 13.336 1.677 0.820 0.786 0.800 0.700 CA 1.343 11 residues pruned to eliminate duplicates Z: 19 19.060 1.878 0.588 0.582 0.889 0.722 CA 1.565 19 residues pruned to eliminate duplicates Z: 20 15.755 1.838 0.484 0.528 0.895 0.579 CB 1.441 20 residues pruned to eliminate duplicates Z: 20 17.100 1.851 0.514 0.576 0.895 0.526 CA 1.453 20 residues pruned to eliminate duplicates Z: 20 16.286 1.859 0.490 0.551 0.842 0.579 CB 1.525 20 residues pruned to eliminate duplicates Z: 8 9.373 1.663 0.509 0.752 0.857 0.857 C 1.316 8 residues pruned to eliminate duplicates Z: 57 36.017 1.992 0.728 0.504 0.893 0.464 CB 1.560 57 residues pruned to eliminate duplicates Z: 19 15.881 1.864 0.551 0.529 0.889 0.722 CA 1.416 19 residues pruned to eliminate duplicates Z: 14 13.636 1.843 0.623 0.560 0.846 0.615 CA 1.409 14 residues pruned to eliminate duplicates Z: 15 14.358 1.801 0.656 0.534 0.857 0.571 CB 1.451 15 residues pruned to eliminate duplicates Z: 6 2.240 1.792 0.445 0.333 0.600 0.400 CB 0.774 6 residues pruned to eliminate duplicates Z: 19 18.204 1.836 0.487 0.568 0.944 0.556 CA 1.558 19 residues pruned to eliminate duplicates Z: 7 7.008 1.849 0.333 0.620 0.833 0.833 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 6.143 1.831 0.246 0.528 1.000 0.571 CB 0.990 8 residues pruned to eliminate duplicates Z: 39 26.963 2.029 0.513 0.580 0.947 0.632 CB 1.392 55 residues pruned to eliminate duplicates Z: 38 26.349 1.986 0.579 0.489 0.865 0.514 CB 1.615 38 residues pruned to eliminate duplicates Z: 125 47.408 2.030 0.632 0.473 0.879 0.548 CB 1.503 131 residues pruned to eliminate duplicates Z: 39 23.351 1.949 0.573 0.417 0.868 0.579 CB 1.551 39 residues pruned to eliminate duplicates Z: 20 20.130 2.140 0.482 0.398 0.947 0.316 CB 1.712 20 residues pruned to eliminate duplicates Z: 19 19.379 2.181 0.545 0.390 0.944 0.611 CB 1.614 19 residues pruned to eliminate duplicates Z: 19 21.063 2.177 0.581 0.397 0.889 0.556 CB 1.809 19 residues pruned to eliminate duplicates Z: 26 21.769 2.080 0.519 0.399 0.920 0.560 CB 1.667 26 residues pruned to eliminate duplicates Z: 18 20.775 2.204 0.539 0.395 0.882 0.412 CB 1.880 18 residues pruned to eliminate duplicates Z: 37 22.790 1.961 0.491 0.446 0.917 0.528 CB 1.497 37 residues pruned to eliminate duplicates Z: 18 17.198 2.197 0.409 0.337 0.882 0.294 CB 1.824 18 residues pruned to eliminate duplicates Z: 19 18.575 2.087 0.541 0.358 0.944 0.611 CB 1.680 19 residues pruned to eliminate duplicates Z: 19 17.924 2.181 0.543 0.373 0.889 0.667 CB 1.617 19 residues pruned to eliminate duplicates Z: 32 27.547 2.090 0.555 0.602 0.935 0.677 CB 1.477 32 residues pruned to eliminate duplicates Z: 17 15.911 2.165 0.479 0.381 0.875 0.438 CB 1.611 17 residues pruned to eliminate duplicates Z: 19 16.624 2.035 0.337 0.434 0.944 0.444 CB 1.633 19 residues pruned to eliminate duplicates Z: 17 17.573 2.153 0.516 0.415 0.938 0.438 CB 1.569 17 residues pruned to eliminate duplicates Z: 52 26.866 1.997 0.545 0.407 0.882 0.529 CB 1.524 52 residues pruned to eliminate duplicates Z: 32 16.346 1.915 0.313 0.403 0.935 0.419 CB 1.383 32 residues pruned to eliminate duplicates Z: 65 34.186 2.051 0.593 0.469 0.875 0.562 CB 1.542 65 residues pruned to eliminate duplicates Z: 13 8.484 1.933 0.186 0.309 0.833 0.500 CB 1.584 13 residues pruned to eliminate duplicates Z: 30 16.958 2.025 0.368 0.343 0.897 0.414 CB 1.504 30 residues pruned to eliminate duplicates Z: 33 18.257 1.967 0.390 0.389 0.844 0.500 CB 1.574 33 residues pruned to eliminate duplicates Z: 18 10.468 1.866 0.417 0.394 0.941 0.647 CB 1.141 18 residues pruned to eliminate duplicates Z: 18 10.239 1.882 0.370 0.395 0.824 0.529 CB 1.306 18 residues pruned to eliminate duplicates Z: 27 16.760 2.038 0.414 0.345 0.846 0.500 CB 1.595 27 residues pruned to eliminate duplicates Z: 22 12.694 1.900 0.530 0.386 0.857 0.524 CB 1.256 22 residues pruned to eliminate duplicates Z: 17 12.918 1.900 0.592 0.387 0.875 0.438 CB 1.376 17 residues pruned to eliminate duplicates Z: 66 34.879 2.065 0.523 0.476 0.923 0.662 CB 1.526 66 residues pruned to eliminate duplicates Z: 51 24.378 1.989 0.460 0.445 0.860 0.620 CB 1.461 51 residues pruned to eliminate duplicates Z: 51 24.396 2.020 0.431 0.359 0.900 0.580 CB 1.544 51 residues pruned to eliminate duplicates Z: 50 28.284 2.000 0.521 0.495 0.939 0.612 CB 1.422 50 residues pruned to eliminate duplicates Z: 23 12.478 1.912 0.333 0.313 0.909 0.409 CB 1.412 23 residues pruned to eliminate duplicates Z: 55 27.933 1.982 0.568 0.469 0.870 0.519 CB 1.451 55 residues pruned to eliminate duplicates Z: 43 19.174 1.952 0.462 0.397 0.857 0.571 CB 1.349 52 residues pruned to eliminate duplicates Z: 40 22.573 1.974 0.549 0.402 0.949 0.590 CB 1.381 40 residues pruned to eliminate duplicates Z: 47 29.618 1.942 0.721 0.505 0.891 0.543 CB 1.459 47 residues pruned to eliminate duplicates Z: 34 15.126 1.853 0.427 0.335 0.909 0.697 CB 1.312 34 residues pruned to eliminate duplicates Z: 37 31.584 2.053 0.654 0.574 0.972 0.694 CB 1.485 37 residues pruned to eliminate duplicates Z: 39 27.228 1.968 0.598 0.500 0.921 0.658 CB 1.524 39 residues pruned to eliminate duplicates Z: 38 29.411 2.013 0.601 0.525 0.946 0.622 CB 1.547 38 residues pruned to eliminate duplicates Z: 42 28.199 2.034 0.581 0.511 0.902 0.561 CB 1.502 42 residues pruned to eliminate duplicates Z: 36 29.305 2.051 0.635 0.527 0.943 0.600 CB 1.526 36 residues pruned to eliminate duplicates Z: 35 32.014 2.088 0.661 0.548 0.971 0.676 CB 1.556 35 residues pruned to eliminate duplicates Z: 25 18.625 1.947 0.530 0.432 0.958 0.667 CB 1.429 25 residues pruned to eliminate duplicates Z: 40 30.379 2.014 0.559 0.521 0.949 0.641 CB 1.599 40 residues pruned to eliminate duplicates Z: 67 35.181 2.052 0.526 0.445 0.924 0.591 CB 1.584 67 residues pruned to eliminate duplicates Z: 37 23.278 2.020 0.493 0.439 0.917 0.722 CB 1.495 37 residues pruned to eliminate duplicates Z: 36 32.153 2.080 0.571 0.547 0.971 0.686 CB 1.635 36 residues pruned to eliminate duplicates Z: 44 20.930 1.968 0.447 0.374 0.860 0.558 CB 1.491 44 residues pruned to eliminate duplicates Z: 37 25.244 2.031 0.501 0.478 0.917 0.694 CB 1.539 37 residues pruned to eliminate duplicates Z: 37 31.080 2.062 0.739 0.533 0.944 0.722 CB 1.481 37 residues pruned to eliminate duplicates Z: 36 30.695 2.029 0.743 0.532 0.943 0.657 CB 1.507 36 residues pruned to eliminate duplicates Z: 37 27.095 2.059 0.577 0.484 0.917 0.639 CB 1.542 37 residues pruned to eliminate duplicates Z: 74 34.658 2.019 0.571 0.448 0.918 0.575 CB 1.471 74 residues pruned to eliminate duplicates Z: 15 24.874 2.146 0.647 0.742 0.929 0.500 CA 1.630 15 residues pruned to eliminate duplicates Z: 36 31.521 2.075 0.652 0.543 0.943 0.657 CB 1.580 36 residues pruned to eliminate duplicates Z: 36 24.866 2.033 0.429 0.479 0.943 0.629 CB 1.568 36 residues pruned to eliminate duplicates Z: 35 31.179 2.114 0.593 0.508 0.941 0.706 CB 1.674 35 residues pruned to eliminate duplicates Z: 14 25.401 2.186 0.601 0.810 1.000 0.692 CA 1.536 14 residues pruned to eliminate duplicates Z: 15 26.007 2.168 0.716 0.722 0.929 0.714 CA 1.646 15 residues pruned to eliminate duplicates Z: 61 37.034 2.107 0.612 0.542 0.883 0.683 CB 1.530 61 residues pruned to eliminate duplicates Z: 18 20.181 2.060 0.474 0.654 0.941 0.588 CB 1.484 18 residues pruned to eliminate duplicates Z: 15 24.727 2.136 0.711 0.762 0.929 0.643 CA 1.543 15 residues pruned to eliminate duplicates Z: 56 32.536 2.001 0.658 0.474 0.964 0.764 CB 1.409 56 residues pruned to eliminate duplicates Z: 52 31.978 2.039 0.555 0.495 0.961 0.706 CB 1.478 52 residues pruned to eliminate duplicates Z: 20 16.458 1.991 0.514 0.601 0.842 0.526 CB 1.351 20 residues pruned to eliminate duplicates Z: 113 49.175 2.077 0.551 0.544 0.920 0.643 CB 1.502 113 residues pruned to eliminate duplicates Z: 96 49.934 2.116 0.651 0.578 0.905 0.632 CB 1.503 96 residues pruned to eliminate duplicates Z: 26 24.284 2.130 0.645 0.611 0.880 0.560 CB 1.418 26 residues pruned to eliminate duplicates Z: 101 47.370 2.089 0.546 0.536 0.920 0.690 CB 1.539 101 residues pruned to eliminate duplicates Z: 26 22.361 2.141 0.439 0.539 0.880 0.600 CA 1.587 26 residues pruned to eliminate duplicates Z: 23 26.842 2.202 0.628 0.597 0.909 0.682 CA 1.601 23 residues pruned to eliminate duplicates Z: 28 27.107 2.142 0.574 0.582 0.889 0.667 CB 1.608 28 residues pruned to eliminate duplicates Z: 57 41.443 2.144 0.582 0.645 0.929 0.661 CB 1.535 57 residues pruned to eliminate duplicates Z: 34 28.076 2.024 0.715 0.566 0.818 0.606 CA 1.615 34 residues pruned to eliminate duplicates Z: 58 40.556 2.124 0.578 0.615 0.912 0.667 CB 1.575 58 residues pruned to eliminate duplicates Z: 56 44.678 2.184 0.644 0.626 0.945 0.655 CB 1.576 56 residues pruned to eliminate duplicates Z: 56 43.631 2.184 0.657 0.619 0.909 0.655 CB 1.598 56 residues pruned to eliminate duplicates Z: 25 25.910 2.137 0.576 0.635 0.875 0.625 CB 1.581 25 residues pruned to eliminate duplicates Z: 59 45.296 2.157 0.707 0.631 0.914 0.672 CB 1.563 59 residues pruned to eliminate duplicates Z: 24 28.551 2.153 0.681 0.701 0.913 0.739 CA 1.500 24 residues pruned to eliminate duplicates Z: 29 25.209 2.072 0.678 0.597 0.821 0.571 CB 1.520 29 residues pruned to eliminate duplicates Z: 20 30.861 2.245 0.799 0.701 0.895 0.789 CB 1.633 20 residues pruned to eliminate duplicates Z: 28 25.220 2.096 0.714 0.610 0.815 0.630 CB 1.493 28 residues pruned to eliminate duplicates Z: 56 46.433 2.173 0.670 0.642 0.945 0.691 CB 1.597 56 residues pruned to eliminate duplicates Z: 56 43.223 2.175 0.636 0.630 0.909 0.673 CB 1.594 56 residues pruned to eliminate duplicates Z: 22 25.621 2.206 0.791 0.646 0.762 0.714 CB 1.620 22 residues pruned to eliminate duplicates Z: 57 44.285 2.157 0.758 0.616 0.911 0.643 CB 1.536 57 residues pruned to eliminate duplicates Z: 56 44.897 2.187 0.723 0.641 0.891 0.655 CB 1.580 56 residues pruned to eliminate duplicates Z: 56 45.006 2.188 0.722 0.605 0.909 0.636 CB 1.603 56 residues pruned to eliminate duplicates Z: 57 40.660 2.152 0.636 0.607 0.875 0.679 CB 1.592 57 residues pruned to eliminate duplicates Z: 56 49.761 2.188 0.816 0.638 0.945 0.673 CB 1.569 56 residues pruned to eliminate duplicates Z: 59 45.254 2.161 0.753 0.632 0.862 0.655 CB 1.607 59 residues pruned to eliminate duplicates Z: 56 46.739 2.180 0.778 0.636 0.909 0.673 CB 1.574 56 residues pruned to eliminate duplicates Z: 58 49.916 2.186 0.844 0.646 0.877 0.667 CB 1.631 58 residues pruned to eliminate duplicates Z: 57 43.293 2.161 0.719 0.638 0.875 0.607 CB 1.563 57 residues pruned to eliminate duplicates Z: 55 43.991 2.189 0.763 0.635 0.907 0.667 CB 1.506 55 residues pruned to eliminate duplicates Z: 56 45.797 2.181 0.730 0.635 0.909 0.655 CB 1.586 56 residues pruned to eliminate duplicates Z: 61 43.377 2.134 0.726 0.599 0.883 0.650 CB 1.567 61 residues pruned to eliminate duplicates Z: 56 46.236 2.194 0.743 0.633 0.927 0.655 CB 1.552 56 residues pruned to eliminate duplicates Z: 56 46.435 2.192 0.807 0.636 0.891 0.600 CB 1.562 56 residues pruned to eliminate duplicates Z: 56 47.015 2.190 0.804 0.625 0.909 0.618 CB 1.569 56 residues pruned to eliminate duplicates Z: 56 45.374 2.195 0.746 0.631 0.909 0.636 CB 1.553 56 residues pruned to eliminate duplicates Z: 55 46.861 2.190 0.783 0.632 0.926 0.574 CB 1.558 55 residues pruned to eliminate duplicates Z: 56 48.518 2.187 0.798 0.643 0.927 0.618 CB 1.569 56 residues pruned to eliminate duplicates Z: 57 48.587 2.166 0.854 0.641 0.911 0.643 CB 1.556 57 residues pruned to eliminate duplicates Z: 56 46.244 2.185 0.709 0.634 0.927 0.618 CB 1.588 56 residues pruned to eliminate duplicates Z: 71 47.544 2.194 0.674 0.565 0.914 0.571 CB 1.589 71 residues pruned to eliminate duplicates Z: 59 44.920 2.163 0.777 0.635 0.879 0.672 CB 1.538 59 residues pruned to eliminate duplicates Z: 58 46.309 2.182 0.756 0.636 0.895 0.632 CB 1.575 58 residues pruned to eliminate duplicates Z: 56 42.939 2.200 0.748 0.611 0.855 0.655 CB 1.586 56 residues pruned to eliminate duplicates Z: 56 46.739 2.184 0.790 0.642 0.891 0.636 CB 1.584 56 residues pruned to eliminate duplicates Z: 20 29.568 2.065 0.774 0.756 0.947 0.789 CB 1.555 20 residues pruned to eliminate duplicates Z: 57 43.737 2.159 0.728 0.628 0.893 0.679 CB 1.555 57 residues pruned to eliminate duplicates Z: 21 26.844 2.025 0.817 0.730 0.900 0.750 CA 1.474 21 residues pruned to eliminate duplicates Z: 57 42.133 2.146 0.799 0.608 0.875 0.625 CB 1.503 57 residues pruned to eliminate duplicates Z: 19 31.681 2.163 0.791 0.784 0.944 0.889 CB 1.589 19 residues pruned to eliminate duplicates Z: 58 42.229 2.147 0.656 0.606 0.912 0.667 CB 1.559 58 residues pruned to eliminate duplicates Z: 19 33.456 2.141 0.712 0.806 1.000 0.889 CB 1.647 19 residues pruned to eliminate duplicates Z: 19 32.170 2.174 0.741 0.806 0.944 0.778 CB 1.625 19 residues pruned to eliminate duplicates Z: 37 33.380 2.107 0.582 0.623 0.972 0.722 CB 1.529 37 residues pruned to eliminate duplicates Z: 57 40.225 2.171 0.659 0.634 0.839 0.661 CB 1.569 57 residues pruned to eliminate duplicates Z: 22 27.109 2.014 0.825 0.699 0.905 0.762 CB 1.483 22 residues pruned to eliminate duplicates Z: 20 32.316 2.106 0.936 0.752 0.947 0.737 CB 1.533 20 residues pruned to eliminate duplicates Z: 71 40.516 2.129 0.661 0.507 0.900 0.514 CB 1.512 71 residues pruned to eliminate duplicates Z: 6 2.744 1.500 0.560 0.368 0.800 0.400 O 0.755 6 residues pruned to eliminate duplicates Z: 6 4.406 1.653 0.460 0.384 0.800 0.600 O 1.154 6 residues pruned to eliminate duplicates Z: 9 4.487 1.639 0.398 0.287 0.750 0.375 CB 1.173 9 residues pruned to eliminate duplicates Z: 11 8.255 1.771 0.203 0.436 0.900 0.500 CB 1.455 11 residues pruned to eliminate duplicates Z: 9 5.089 1.691 0.201 0.432 0.750 0.375 CB 1.267 9 residues pruned to eliminate duplicates Z: 14 8.308 1.708 0.218 0.511 0.846 0.615 CB 1.295 14 residues pruned to eliminate duplicates 210 residues left after pruning, divided into chains as follows: A: 16 B: 27 C: 21 D: 146 CC for partial structure against native data = 35.99 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.520, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.595, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.711, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.719, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.729, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.733, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.733, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.733, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1136 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 22.555 2.023 0.494 0.522 0.920 0.520 CB 1.588 B: 18 24.169 2.195 0.610 0.506 1.000 0.529 CB 1.648 19 residues pruned to eliminate duplicates C: 15 31.105 2.127 1.092 0.923 0.929 0.643 CB 1.414 D: 17 30.793 2.038 0.848 0.870 1.000 0.812 CB 1.491 15 residues pruned to eliminate duplicates E: 18 18.083 2.121 0.440 0.394 0.941 0.588 CB 1.706 18 residues pruned to eliminate duplicates F: 15 15.549 2.075 0.306 0.461 1.000 0.643 CA 1.596 G: 19 18.870 2.106 0.647 0.392 0.833 0.611 N 1.725 19 residues pruned to eliminate duplicates H: 19 23.109 2.190 0.556 0.422 0.944 0.556 N 1.836 19 residues pruned to eliminate duplicates I: 16 28.084 2.062 0.674 0.921 1.000 0.933 CB 1.478 16 residues pruned to eliminate duplicates J: 44 29.172 2.010 0.600 0.475 0.953 0.558 CB 1.487 K: 17 12.535 1.975 0.122 0.443 0.875 0.562 CA 1.715 16 residues pruned to eliminate duplicates L: 17 30.155 2.137 0.648 0.910 1.000 0.625 CB 1.519 M: 17 31.860 1.985 0.994 0.925 1.000 0.750 CA 1.413 18 residues pruned to eliminate duplicates N: 71 39.012 2.081 0.693 0.519 0.857 0.543 CB 1.516 85 residues pruned to eliminate duplicates O: 6 5.591 1.900 0.597 0.639 1.000 0.600 CB 0.724 P: 16 34.364 2.121 0.978 0.916 1.000 0.867 CB 1.494 16 residues pruned to eliminate duplicates Q: 36 29.074 2.029 0.650 0.558 0.943 0.686 CB 1.471 36 residues pruned to eliminate duplicates R: 17 35.000 2.148 0.902 0.926 0.938 0.875 CB 1.602 17 residues pruned to eliminate duplicates S: 18 32.283 2.086 0.756 0.932 1.000 0.765 CB 1.493 17 residues pruned to eliminate duplicates T: 12 4.919 1.912 0.159 0.274 0.818 0.545 CB 1.057 U: 19 18.257 2.017 0.535 0.435 0.944 0.500 CA 1.573 16 residues pruned to eliminate duplicates V: 18 15.486 2.148 0.472 0.350 0.824 0.353 CB 1.698 18 residues pruned to eliminate duplicates W: 18 33.217 2.088 0.981 0.907 0.941 0.706 CB 1.471 18 residues pruned to eliminate duplicates X: 17 12.734 1.969 0.577 0.356 0.812 0.500 CB 1.472 Y: 18 27.123 2.059 0.589 0.906 1.000 0.941 CB 1.430 18 residues pruned to eliminate duplicates Z: 16 34.431 2.129 0.864 0.937 1.000 0.867 CB 1.559 16 residues pruned to eliminate duplicates Z: 54 43.319 2.117 0.826 0.589 0.943 0.604 CB 1.498 38 residues pruned to eliminate duplicates Z: 9 6.623 1.964 0.322 0.537 0.875 0.500 CB 0.995 Z: 12 18.714 1.863 0.736 0.856 1.000 0.909 CA 1.287 12 residues pruned to eliminate duplicates Z: 11 18.501 2.097 0.530 0.871 1.000 0.900 CA 1.330 11 residues pruned to eliminate duplicates Z: 16 26.381 2.056 0.851 0.839 0.933 0.733 CB 1.432 16 residues pruned to eliminate duplicates Z: 17 30.757 2.133 0.638 0.927 1.000 0.750 CB 1.543 17 residues pruned to eliminate duplicates Z: 15 7.258 1.738 0.474 0.442 0.857 0.571 CB 0.938 15 residues pruned to eliminate duplicates Z: 13 16.122 1.909 0.513 0.853 1.000 0.917 CA 1.191 13 residues pruned to eliminate duplicates Z: 48 30.690 1.972 0.604 0.504 0.936 0.596 CB 1.506 48 residues pruned to eliminate duplicates Z: 8 15.969 1.930 1.121 0.609 0.857 0.714 CB 1.552 Z: 16 31.365 2.188 0.609 0.933 1.000 0.933 CB 1.605 16 residues pruned to eliminate duplicates Z: 16 20.607 1.984 0.328 0.886 1.000 0.733 CA 1.456 16 residues pruned to eliminate duplicates Z: 56 48.397 2.164 0.762 0.646 0.927 0.673 CB 1.610 55 residues pruned to eliminate duplicates Z: 17 28.780 2.163 0.635 0.883 0.938 0.688 CB 1.568 17 residues pruned to eliminate duplicates Z: 7 3.946 1.633 0.364 0.250 0.833 0.667 CB 1.158 7 residues pruned to eliminate duplicates Z: 17 29.265 2.021 0.909 0.897 0.938 0.688 CA 1.448 17 residues pruned to eliminate duplicates Z: 6 7.589 2.016 0.308 0.483 0.800 0.600 CA 1.638 6 residues pruned to eliminate duplicates Z: 16 9.190 1.935 0.241 0.461 0.800 0.533 CB 1.286 12 residues pruned to eliminate duplicates Z: 53 39.069 2.129 0.761 0.594 0.865 0.577 CB 1.527 53 residues pruned to eliminate duplicates Z: 22 15.749 1.960 0.674 0.319 0.905 0.571 CB 1.414 17 residues pruned to eliminate duplicates Z: 17 28.274 2.020 0.873 0.829 1.000 0.875 CA 1.405 17 residues pruned to eliminate duplicates Z: 19 22.700 1.948 0.497 0.869 1.000 0.778 CA 1.340 19 residues pruned to eliminate duplicates Z: 37 29.532 2.012 0.755 0.545 0.944 0.583 CB 1.413 37 residues pruned to eliminate duplicates Z: 19 23.636 2.159 0.592 0.478 0.889 0.667 CB 1.865 19 residues pruned to eliminate duplicates Z: 12 18.340 1.949 0.443 0.881 1.000 0.818 CA 1.423 12 residues pruned to eliminate duplicates Z: 58 42.781 2.113 0.689 0.619 0.912 0.684 CB 1.555 58 residues pruned to eliminate duplicates Z: 13 9.430 1.769 0.421 0.600 0.833 0.750 CA 1.182 Z: 100 49.461 2.070 0.716 0.548 0.909 0.636 CB 1.468 100 residues pruned to eliminate duplicates Z: 11 17.289 2.093 0.459 0.799 1.000 0.800 CA 1.378 11 residues pruned to eliminate duplicates Z: 18 29.269 1.959 1.032 0.896 0.941 0.765 CB 1.357 18 residues pruned to eliminate duplicates Z: 16 26.513 2.133 0.826 0.860 0.867 0.600 CB 1.491 16 residues pruned to eliminate duplicates Z: 22 16.671 1.976 0.702 0.334 0.905 0.619 CB 1.433 22 residues pruned to eliminate duplicates Z: 17 33.134 2.125 0.850 0.898 1.000 0.812 CB 1.507 17 residues pruned to eliminate duplicates Z: 15 17.773 2.242 0.569 0.408 0.929 0.571 CB 1.600 15 residues pruned to eliminate duplicates Z: 30 21.403 2.005 0.493 0.451 0.897 0.483 CB 1.556 30 residues pruned to eliminate duplicates Z: 36 22.887 1.996 0.597 0.510 0.857 0.600 CB 1.402 36 residues pruned to eliminate duplicates Z: 23 16.285 1.882 0.544 0.441 0.909 0.682 CB 1.396 23 residues pruned to eliminate duplicates Z: 12 15.225 1.857 0.654 0.814 0.909 0.818 CA 1.250 12 residues pruned to eliminate duplicates Z: 9 9.103 1.927 0.188 0.397 1.000 0.500 CB 1.569 Z: 9 6.244 1.978 0.315 0.481 0.750 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 7 8.053 1.802 0.379 0.391 1.000 0.500 N 1.485 7 residues pruned to eliminate duplicates Z: 16 34.892 2.123 0.930 0.896 1.000 0.600 CB 1.575 16 residues pruned to eliminate duplicates Z: 18 15.471 2.107 0.490 0.454 0.882 0.529 CB 1.419 18 residues pruned to eliminate duplicates 7 1.407 1.380 0.320 0.284 0.500 0.333 CB 0.805 ? Z: 12 13.477 1.791 0.934 0.843 0.909 0.636 CB 0.961 Z: 12 9.005 1.787 0.445 0.439 0.818 0.455 CB 1.369 9 residues pruned to eliminate duplicates Z: 21 17.352 1.843 0.707 0.600 0.850 0.600 CB 1.319 21 residues pruned to eliminate duplicates Z: 36 24.883 2.006 0.647 0.489 0.886 0.514 CB 1.454 36 residues pruned to eliminate duplicates Z: 66 23.012 1.941 0.369 0.373 0.862 0.508 CB 1.429 58 residues pruned to eliminate duplicates Z: 8 7.474 1.597 0.407 0.683 0.857 0.429 N 1.240 Z: 55 45.262 2.169 0.760 0.660 0.889 0.648 CB 1.565 55 residues pruned to eliminate duplicates Z: 19 19.172 1.965 0.257 0.880 0.944 0.833 CA 1.404 19 residues pruned to eliminate duplicates Z: 10 2.833 1.580 -0.004 0.382 0.778 0.444 CB 0.875 Z: 20 19.029 2.001 0.565 0.467 1.000 0.737 CB 1.441 20 residues pruned to eliminate duplicates Z: 7 3.498 1.548 0.239 0.488 0.833 0.333 CB 0.905 7 residues pruned to eliminate duplicates Z: 29 18.148 1.951 0.564 0.369 0.929 0.464 CB 1.394 29 residues pruned to eliminate duplicates Z: 18 7.361 1.542 0.369 0.386 0.824 0.353 N 1.160 15 residues pruned to eliminate duplicates Z: 54 25.686 1.961 0.538 0.450 0.925 0.566 CB 1.331 54 residues pruned to eliminate duplicates Z: 65 32.006 2.034 0.578 0.449 0.891 0.672 CB 1.474 67 residues pruned to eliminate duplicates Z: 12 17.049 1.943 0.599 0.852 1.000 0.909 CA 1.224 12 residues pruned to eliminate duplicates Z: 16 32.184 2.090 0.934 0.881 1.000 0.800 CA 1.489 16 residues pruned to eliminate duplicates Z: 19 12.851 1.939 0.402 0.347 0.889 0.500 CB 1.480 19 residues pruned to eliminate duplicates Z: 35 25.519 2.103 0.658 0.551 0.765 0.412 CB 1.562 35 residues pruned to eliminate duplicates Z: 8 5.761 1.816 0.055 0.752 0.857 0.714 CB 1.059 Z: 13 28.383 2.133 0.828 0.923 1.000 0.417 CB 1.477 13 residues pruned to eliminate duplicates Z: 15 15.334 2.086 0.298 0.512 0.929 0.857 CA 1.610 15 residues pruned to eliminate duplicates Z: 109 49.563 2.071 0.602 0.531 0.926 0.630 CB 1.506 109 residues pruned to eliminate duplicates Z: 14 6.903 1.588 0.566 0.450 0.769 0.462 CB 1.053 18 residues pruned to eliminate duplicates Z: 22 14.323 1.892 0.397 0.442 0.857 0.571 CA 1.465 22 residues pruned to eliminate duplicates Z: 12 9.835 1.475 0.563 0.776 0.909 0.545 N 1.109 9 residues pruned to eliminate duplicates Z: 17 21.698 2.087 0.322 0.902 0.938 0.938 CB 1.496 17 residues pruned to eliminate duplicates Z: 17 30.801 2.032 0.850 0.910 1.000 0.875 CA 1.452 17 residues pruned to eliminate duplicates Z: 9 6.484 1.462 0.599 0.600 0.875 0.625 CB 1.019 Z: 9 10.641 1.655 0.509 0.682 0.875 0.625 CA 1.456 10 residues pruned to eliminate duplicates Z: 6 8.521 1.935 0.008 0.699 1.000 0.600 CB 1.628 6 residues pruned to eliminate duplicates Z: 8 4.940 1.738 0.411 0.465 0.714 0.571 CB 1.104 8 residues pruned to eliminate duplicates Z: 50 26.207 1.953 0.581 0.491 0.878 0.551 CB 1.394 50 residues pruned to eliminate duplicates Z: 12 18.475 1.919 0.632 0.866 1.000 0.727 CA 1.302 12 residues pruned to eliminate duplicates Z: 8 3.860 1.564 0.074 0.400 0.857 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 13 12.357 1.799 0.468 0.896 1.000 1.000 CB 0.968 12 residues pruned to eliminate duplicates Z: 7 3.460 1.564 0.779 0.451 0.667 0.500 CB 0.801 Z: 29 21.465 1.982 0.451 0.553 0.964 0.607 CB 1.390 29 residues pruned to eliminate duplicates Z: 7 4.593 1.666 0.139 0.507 0.667 0.500 CB 1.473 7 residues pruned to eliminate duplicates Z: 15 9.236 1.831 0.598 0.365 0.714 0.429 N 1.365 9 residues pruned to eliminate duplicates Z: 7 7.168 1.642 0.674 0.479 0.833 0.667 O 1.305 Z: 10 8.038 1.662 0.612 0.390 0.889 0.444 CB 1.265 9 residues pruned to eliminate duplicates Z: 9 12.466 1.721 0.678 0.777 0.875 0.625 CA 1.365 9 residues pruned to eliminate duplicates Z: 13 11.223 1.778 0.795 0.887 0.917 0.750 CB 0.799 13 residues pruned to eliminate duplicates Z: 59 40.613 2.069 0.722 0.590 0.914 0.655 CB 1.502 59 residues pruned to eliminate duplicates Z: 15 32.809 2.174 0.850 0.922 1.000 0.857 CB 1.533 15 residues pruned to eliminate duplicates Z: 108 51.007 2.077 0.650 0.561 0.916 0.664 CB 1.481 108 residues pruned to eliminate duplicates Z: 11 6.556 1.568 0.476 0.438 0.800 0.700 CB 1.194 6 residues pruned to eliminate duplicates Z: 70 42.653 2.147 0.660 0.543 0.899 0.580 CB 1.536 70 residues pruned to eliminate duplicates Z: 14 12.270 1.767 0.774 0.420 0.846 0.615 CB 1.395 15 residues pruned to eliminate duplicates Z: 14 18.241 1.726 0.762 0.871 1.000 0.692 CB 1.214 14 residues pruned to eliminate duplicates Z: 32 28.497 2.029 0.792 0.588 0.903 0.742 CB 1.432 32 residues pruned to eliminate duplicates Z: 12 10.994 1.908 0.691 0.430 0.727 0.545 CA 1.520 12 residues pruned to eliminate duplicates Z: 11 3.046 1.612 0.242 0.258 0.700 0.400 CB 0.907 Z: 14 16.497 1.819 0.627 0.839 1.000 0.538 CA 1.155 14 residues pruned to eliminate duplicates Z: 16 13.974 2.047 0.438 0.432 0.933 0.533 CB 1.409 16 residues pruned to eliminate duplicates Z: 56 47.913 2.175 0.887 0.635 0.891 0.655 CB 1.556 56 residues pruned to eliminate duplicates Z: 16 10.263 1.620 0.639 0.812 0.933 0.733 CB 0.816 16 residues pruned to eliminate duplicates Z: 14 11.900 1.850 0.364 0.485 0.846 0.692 CA 1.569 14 residues pruned to eliminate duplicates Z: 14 16.620 1.782 0.747 0.883 1.000 0.846 CB 1.071 13 residues pruned to eliminate duplicates Z: 9 8.961 1.752 0.435 0.593 0.875 0.750 O 1.317 12 residues pruned to eliminate duplicates Z: 13 15.327 1.793 0.508 0.871 1.000 0.833 CB 1.193 13 residues pruned to eliminate duplicates Z: 10 5.160 1.790 0.315 0.435 0.556 0.444 O 1.407 10 residues pruned to eliminate duplicates Z: 14 16.846 2.079 0.519 0.561 0.846 0.769 CA 1.647 14 residues pruned to eliminate duplicates Z: 16 16.447 1.993 0.801 0.394 0.933 0.600 CB 1.418 8 residues pruned to eliminate duplicates Z: 6 15.754 1.964 0.828 0.645 1.000 0.800 CA 1.714 6 residues pruned to eliminate duplicates Z: 18 8.306 1.835 0.298 0.402 0.765 0.353 CB 1.226 18 residues pruned to eliminate duplicates Z: 36 23.066 1.993 0.569 0.459 0.914 0.600 CB 1.422 36 residues pruned to eliminate duplicates Z: 13 25.479 1.969 0.950 0.901 1.000 1.000 CA 1.368 13 residues pruned to eliminate duplicates Z: 12 19.402 1.962 0.626 0.881 1.000 1.000 CA 1.328 12 residues pruned to eliminate duplicates Z: 11 9.404 1.807 0.378 0.521 0.900 0.700 CB 1.299 Z: 10 15.376 1.691 0.681 0.850 1.000 0.889 CA 1.336 10 residues pruned to eliminate duplicates Z: 7 7.723 1.841 0.718 0.579 0.833 0.667 CB 1.109 7 0.775 1.490 0.448 0.340 0.667 0.333 CB 0.262 ? Z: 37 27.084 2.030 0.653 0.534 0.917 0.639 CB 1.419 37 residues pruned to eliminate duplicates Z: 26 14.729 1.756 0.628 0.366 0.880 0.520 CB 1.352 26 residues pruned to eliminate duplicates Z: 10 14.489 1.805 0.879 0.558 1.000 0.556 N 1.346 Z: 6 5.996 1.777 0.611 0.869 0.800 0.800 CB 0.855 6 residues pruned to eliminate duplicates Z: 8 7.107 1.635 0.688 0.735 0.714 0.429 N 1.103 8 residues pruned to eliminate duplicates Z: 16 31.946 2.113 1.066 0.840 0.933 0.667 CB 1.511 16 residues pruned to eliminate duplicates Z: 57 26.537 1.924 0.547 0.467 0.929 0.625 CB 1.327 57 residues pruned to eliminate duplicates Z: 14 12.583 1.792 0.482 0.582 0.846 0.615 CA 1.435 16 residues pruned to eliminate duplicates Z: 22 15.190 1.912 0.684 0.317 0.952 0.571 CB 1.323 22 residues pruned to eliminate duplicates Z: 9 9.411 1.845 0.512 0.609 0.750 0.750 N 1.434 9 residues pruned to eliminate duplicates Z: 6 5.424 1.541 0.721 0.505 0.800 0.200 CA 1.137 6 residues pruned to eliminate duplicates Z: 41 17.060 1.764 0.592 0.332 0.850 0.525 CB 1.358 43 residues pruned to eliminate duplicates Z: 9 7.701 1.696 0.172 0.536 1.000 0.750 N 1.322 8 residues pruned to eliminate duplicates Z: 10 5.071 1.587 0.298 0.358 0.778 0.556 N 1.229 Z: 16 13.563 1.882 0.374 0.479 0.867 0.600 CA 1.596 16 residues pruned to eliminate duplicates Z: 12 18.723 1.948 0.817 0.863 0.818 0.636 CA 1.431 12 residues pruned to eliminate duplicates Z: 18 9.990 1.798 0.312 0.348 1.000 0.471 CB 1.211 18 residues pruned to eliminate duplicates Z: 16 25.232 2.120 0.432 0.915 1.000 0.933 CA 1.516 16 residues pruned to eliminate duplicates Z: 8 3.673 1.590 0.066 0.185 0.857 0.286 CB 1.394 8 residues pruned to eliminate duplicates Z: 58 44.181 2.167 0.683 0.634 0.877 0.737 CB 1.613 58 residues pruned to eliminate duplicates Z: 9 4.077 1.218 0.504 0.704 0.875 0.375 N 0.747 9 residues pruned to eliminate duplicates Z: 14 10.564 1.715 0.368 0.776 1.000 0.615 CB 0.979 14 residues pruned to eliminate duplicates Z: 6 2.720 1.711 -0.169 0.375 0.800 0.600 CA 1.222 Z: 13 10.265 1.769 0.462 0.869 0.917 0.917 CB 0.912 13 residues pruned to eliminate duplicates Z: 15 15.672 1.780 0.527 0.859 1.000 0.786 CB 1.134 14 residues pruned to eliminate duplicates Z: 20 16.589 1.946 0.531 0.457 0.895 0.632 CB 1.491 20 residues pruned to eliminate duplicates Z: 34 21.089 1.966 0.499 0.489 0.909 0.606 CB 1.385 34 residues pruned to eliminate duplicates Z: 94 44.258 2.072 0.670 0.546 0.882 0.667 CB 1.438 94 residues pruned to eliminate duplicates Z: 9 12.214 1.491 1.072 0.885 1.000 0.750 CB 1.009 9 residues pruned to eliminate duplicates Z: 10 7.821 1.827 0.569 0.536 0.889 0.778 CB 0.988 10 residues pruned to eliminate duplicates Z: 24 10.317 1.813 0.547 0.349 0.826 0.478 CB 1.094 24 residues pruned to eliminate duplicates Z: 55 26.747 1.999 0.538 0.419 0.907 0.537 CB 1.420 55 residues pruned to eliminate duplicates Z: 7 3.761 1.683 -0.052 0.392 0.833 0.667 O 1.294 Z: 8 4.107 1.478 0.606 0.238 0.857 0.571 CB 1.034 Z: 8 6.034 1.752 0.574 0.337 0.714 0.571 CB 1.383 Z: 22 13.445 1.683 0.821 0.642 0.905 0.571 CB 0.927 20 residues pruned to eliminate duplicates Z: 12 7.404 1.739 0.377 0.555 0.909 0.636 CB 0.972 12 residues pruned to eliminate duplicates Z: 10 3.430 1.657 0.971 0.381 0.444 0.444 CB 0.894 Z: 19 8.887 1.702 0.474 0.305 0.833 0.389 CB 1.245 15 residues pruned to eliminate duplicates Z: 37 26.875 1.975 0.658 0.604 0.944 0.667 CB 1.312 37 residues pruned to eliminate duplicates Z: 8 8.427 1.875 0.207 0.534 1.000 0.571 CB 1.362 8 residues pruned to eliminate duplicates Z: 11 3.943 1.510 0.192 0.316 0.800 0.600 CA 1.061 Z: 29 17.566 1.919 0.534 0.423 0.786 0.643 CA 1.554 29 residues pruned to eliminate duplicates Z: 9 4.085 1.593 0.018 0.400 0.875 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 54 46.043 2.161 0.850 0.639 0.925 0.660 CB 1.503 54 residues pruned to eliminate duplicates Z: 6 4.735 1.566 0.812 0.404 0.600 0.400 CB 1.377 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.963 1.626 0.152 0.468 1.000 0.800 CA 1.225 6 residues pruned to eliminate duplicates Z: 13 7.282 1.832 0.312 0.345 0.917 0.583 CB 1.129 13 residues pruned to eliminate duplicates Z: 18 8.718 1.815 0.278 0.425 0.882 0.588 CB 1.117 18 residues pruned to eliminate duplicates Z: 19 9.585 1.722 0.487 0.391 0.833 0.500 CB 1.189 19 residues pruned to eliminate duplicates Z: 14 5.712 1.882 0.358 0.285 0.846 0.538 CB 0.933 14 residues pruned to eliminate duplicates Z: 20 9.738 1.769 0.499 0.378 0.842 0.474 CB 1.140 20 residues pruned to eliminate duplicates Z: 23 18.008 1.930 0.561 0.490 0.818 0.636 CB 1.574 23 residues pruned to eliminate duplicates Z: 9 6.716 1.648 0.684 0.528 0.750 0.625 CB 1.110 9 residues pruned to eliminate duplicates Z: 7 9.095 1.719 0.788 0.713 0.833 0.667 CB 1.196 7 residues pruned to eliminate duplicates Z: 16 11.603 1.870 0.366 0.447 0.933 0.400 CB 1.327 16 residues pruned to eliminate duplicates Z: 41 18.972 1.828 0.607 0.380 0.850 0.575 CB 1.365 41 residues pruned to eliminate duplicates Z: 16 11.003 1.922 0.409 0.455 0.867 0.533 CB 1.268 16 residues pruned to eliminate duplicates Z: 19 9.378 1.842 0.318 0.386 0.833 0.389 CB 1.233 19 residues pruned to eliminate duplicates Z: 22 15.463 1.944 0.357 0.463 0.905 0.667 CB 1.467 22 residues pruned to eliminate duplicates Z: 26 18.230 1.843 0.571 0.418 0.960 0.520 CA 1.429 26 residues pruned to eliminate duplicates Z: 15 13.371 2.031 0.391 0.420 0.857 0.571 CA 1.604 15 residues pruned to eliminate duplicates Z: 15 16.166 2.066 0.315 0.551 0.929 0.714 CA 1.628 15 residues pruned to eliminate duplicates Z: 23 16.007 1.925 0.453 0.462 0.864 0.591 CB 1.469 23 residues pruned to eliminate duplicates Z: 18 16.415 2.021 0.391 0.486 0.941 0.588 CA 1.525 18 residues pruned to eliminate duplicates Z: 14 18.530 2.117 0.492 0.526 1.000 0.769 CA 1.585 14 residues pruned to eliminate duplicates Z: 18 12.355 1.898 0.323 0.466 0.824 0.706 CA 1.501 18 residues pruned to eliminate duplicates Z: 17 18.453 2.020 0.473 0.547 0.938 0.562 CB 1.579 17 residues pruned to eliminate duplicates Z: 16 13.290 2.013 0.164 0.475 0.933 0.600 CA 1.610 16 residues pruned to eliminate duplicates Z: 16 13.618 2.019 0.461 0.431 0.800 0.533 CA 1.599 16 residues pruned to eliminate duplicates Z: 18 15.700 2.010 0.423 0.437 0.941 0.529 CA 1.509 18 residues pruned to eliminate duplicates Z: 22 21.566 1.963 0.712 0.462 0.952 0.524 CB 1.528 28 residues pruned to eliminate duplicates Z: 6 2.858 1.539 0.388 0.154 0.800 0.200 CA 1.144 6 residues pruned to eliminate duplicates Z: 19 10.204 1.824 0.355 0.307 0.833 0.278 CB 1.448 19 residues pruned to eliminate duplicates Z: 23 15.897 1.925 0.581 0.420 0.864 0.591 CB 1.401 23 residues pruned to eliminate duplicates Z: 7 3.950 1.253 0.845 0.300 0.833 0.667 N 1.046 Z: 6 5.940 1.665 0.681 0.315 0.800 0.400 N 1.455 6 residues pruned to eliminate duplicates Z: 9 8.556 1.803 0.683 0.342 0.875 0.375 CB 1.353 16 residues pruned to eliminate duplicates Z: 22 16.425 1.953 0.734 0.295 0.952 0.476 CB 1.398 22 residues pruned to eliminate duplicates Z: 23 18.838 1.934 0.679 0.360 1.000 0.545 CB 1.438 23 residues pruned to eliminate duplicates Z: 22 15.484 1.964 0.660 0.288 0.905 0.571 CB 1.453 22 residues pruned to eliminate duplicates Z: 22 15.927 1.981 0.518 0.384 0.905 0.571 CB 1.444 22 residues pruned to eliminate duplicates Z: 23 15.101 1.929 0.575 0.323 0.909 0.682 CB 1.417 23 residues pruned to eliminate duplicates Z: 22 17.016 1.976 0.709 0.369 0.905 0.524 CB 1.398 22 residues pruned to eliminate duplicates Z: 22 15.099 1.968 0.493 0.388 0.905 0.524 CB 1.396 22 residues pruned to eliminate duplicates Z: 23 16.495 1.923 0.644 0.363 0.909 0.545 CB 1.419 23 residues pruned to eliminate duplicates Z: 22 15.549 1.925 0.610 0.351 0.952 0.429 CB 1.350 22 residues pruned to eliminate duplicates Z: 15 13.609 1.816 0.595 0.589 0.786 0.500 CB 1.467 13 residues pruned to eliminate duplicates Z: 11 10.907 1.745 0.667 0.636 0.900 0.500 CA 1.160 11 residues pruned to eliminate duplicates Z: 14 11.922 1.781 0.535 0.564 0.846 0.538 CA 1.344 14 residues pruned to eliminate duplicates Z: 14 12.116 1.798 0.392 0.609 0.846 0.615 CA 1.432 14 residues pruned to eliminate duplicates Z: 9 9.786 1.658 0.704 0.638 1.000 0.500 CA 1.076 9 residues pruned to eliminate duplicates Z: 14 14.553 1.797 0.525 0.634 0.923 0.615 CA 1.408 14 residues pruned to eliminate duplicates Z: 13 12.473 1.826 0.490 0.639 0.833 0.667 CA 1.395 13 residues pruned to eliminate duplicates Z: 15 12.237 1.811 0.461 0.578 0.786 0.571 CA 1.459 15 residues pruned to eliminate duplicates Z: 14 13.662 1.801 0.617 0.578 0.846 0.538 CA 1.427 14 residues pruned to eliminate duplicates Z: 21 12.631 1.766 0.424 0.532 0.850 0.550 CB 1.281 21 residues pruned to eliminate duplicates Z: 6 2.631 1.579 0.367 0.455 0.800 0.400 CB 0.713 6 residues pruned to eliminate duplicates Z: 13 10.721 1.736 0.552 0.510 0.833 0.417 CA 1.366 13 residues pruned to eliminate duplicates Z: 13 12.383 1.765 0.598 0.561 0.833 0.667 CA 1.434 13 residues pruned to eliminate duplicates Z: 21 11.008 1.720 0.268 0.501 0.850 0.450 CB 1.326 21 residues pruned to eliminate duplicates Z: 19 9.919 1.658 0.431 0.455 0.778 0.444 CB 1.326 19 residues pruned to eliminate duplicates Z: 10 5.625 1.799 0.058 0.450 0.889 0.444 CB 1.167 10 residues pruned to eliminate duplicates Z: 12 5.089 1.661 0.354 0.375 0.727 0.364 CB 1.072 12 residues pruned to eliminate duplicates Z: 32 16.583 1.887 0.491 0.370 0.839 0.484 CB 1.451 70 residues pruned to eliminate duplicates Z: 6 8.639 1.863 0.611 0.375 1.000 0.600 CA 1.471 6 residues pruned to eliminate duplicates Z: 32 27.572 2.020 0.696 0.623 0.968 0.710 CB 1.329 40 residues pruned to eliminate duplicates Z: 18 17.757 2.165 0.467 0.371 0.882 0.412 CB 1.764 18 residues pruned to eliminate duplicates Z: 30 17.353 1.957 0.499 0.372 0.862 0.517 CB 1.461 30 residues pruned to eliminate duplicates Z: 18 23.133 2.187 0.540 0.429 0.941 0.529 N 1.905 18 residues pruned to eliminate duplicates Z: 19 21.081 2.158 0.431 0.410 0.944 0.389 CB 1.874 19 residues pruned to eliminate duplicates Z: 19 20.940 2.154 0.497 0.483 0.944 0.556 CB 1.648 36 residues pruned to eliminate duplicates Z: 16 20.239 2.216 0.389 0.479 1.000 0.800 CB 1.733 16 residues pruned to eliminate duplicates Z: 17 20.091 2.213 0.385 0.481 1.000 0.750 CB 1.671 17 residues pruned to eliminate duplicates Z: 17 18.487 2.160 0.391 0.468 1.000 0.562 CB 1.588 17 residues pruned to eliminate duplicates Z: 30 20.098 2.084 0.362 0.396 0.897 0.483 CB 1.637 30 residues pruned to eliminate duplicates Z: 10 8.333 1.967 0.241 0.438 0.778 0.667 CB 1.559 10 residues pruned to eliminate duplicates Z: 72 33.182 2.027 0.505 0.447 0.944 0.606 CB 1.445 72 residues pruned to eliminate duplicates Z: 65 30.305 2.026 0.506 0.424 0.906 0.625 CB 1.483 65 residues pruned to eliminate duplicates Z: 10 7.458 1.922 0.228 0.330 0.889 0.667 CA 1.428 10 residues pruned to eliminate duplicates Z: 30 18.396 2.029 0.438 0.379 0.897 0.448 CB 1.486 30 residues pruned to eliminate duplicates Z: 108 50.033 2.062 0.692 0.515 0.925 0.645 CB 1.477 107 residues pruned to eliminate duplicates Z: 7 9.720 1.869 0.732 0.607 1.000 0.500 CB 1.107 7 residues pruned to eliminate duplicates Z: 64 24.035 1.929 0.433 0.376 0.889 0.540 CB 1.407 64 residues pruned to eliminate duplicates Z: 32 21.869 2.075 0.428 0.423 0.935 0.581 CB 1.535 32 residues pruned to eliminate duplicates Z: 34 15.976 2.056 0.324 0.334 0.879 0.455 CB 1.394 34 residues pruned to eliminate duplicates Z: 14 8.882 1.940 0.220 0.352 0.846 0.615 CB 1.444 14 residues pruned to eliminate duplicates Z: 17 10.630 1.913 0.406 0.377 0.875 0.688 CB 1.287 17 residues pruned to eliminate duplicates Z: 53 26.577 1.952 0.590 0.466 0.904 0.558 CB 1.360 53 residues pruned to eliminate duplicates Z: 65 29.426 2.009 0.519 0.453 0.859 0.516 CB 1.472 65 residues pruned to eliminate duplicates Z: 22 8.865 1.887 0.206 0.297 0.762 0.524 CB 1.400 22 residues pruned to eliminate duplicates Z: 43 27.388 1.985 0.728 0.454 0.952 0.524 CB 1.356 43 residues pruned to eliminate duplicates Z: 35 31.084 2.056 0.735 0.518 0.971 0.588 CB 1.512 35 residues pruned to eliminate duplicates Z: 24 16.428 1.973 0.619 0.359 0.870 0.565 CB 1.436 24 residues pruned to eliminate duplicates Z: 38 26.850 1.993 0.699 0.520 0.946 0.568 CB 1.351 38 residues pruned to eliminate duplicates Z: 45 29.068 1.995 0.615 0.478 0.955 0.545 CB 1.458 45 residues pruned to eliminate duplicates Z: 44 28.077 2.011 0.646 0.480 0.953 0.651 CB 1.385 44 residues pruned to eliminate duplicates Z: 37 27.045 2.024 0.620 0.518 0.917 0.611 CB 1.474 37 residues pruned to eliminate duplicates Z: 78 29.441 1.873 0.584 0.518 0.896 0.610 CB 1.239 78 residues pruned to eliminate duplicates Z: 39 27.471 2.011 0.593 0.500 0.947 0.579 CB 1.470 39 residues pruned to eliminate duplicates Z: 37 27.403 2.014 0.659 0.517 0.917 0.611 CB 1.466 37 residues pruned to eliminate duplicates Z: 36 30.030 2.028 0.682 0.532 0.971 0.657 CB 1.484 36 residues pruned to eliminate duplicates Z: 50 29.417 2.014 0.569 0.462 0.939 0.531 CB 1.473 50 residues pruned to eliminate duplicates Z: 66 32.834 2.048 0.535 0.464 0.923 0.508 CB 1.456 66 residues pruned to eliminate duplicates Z: 112 56.417 2.089 0.673 0.565 0.955 0.604 CB 1.507 113 residues pruned to eliminate duplicates Z: 15 19.706 2.020 0.724 0.688 0.929 0.643 CA 1.371 15 residues pruned to eliminate duplicates Z: 55 22.629 1.980 0.464 0.404 0.852 0.481 CB 1.379 55 residues pruned to eliminate duplicates Z: 28 24.869 2.075 0.589 0.569 0.889 0.778 CB 1.528 28 residues pruned to eliminate duplicates Z: 38 26.717 2.004 0.684 0.500 0.919 0.703 CB 1.417 38 residues pruned to eliminate duplicates Z: 51 35.565 2.109 0.676 0.594 0.840 0.640 CB 1.548 51 residues pruned to eliminate duplicates Z: 38 25.342 1.998 0.620 0.477 0.919 0.622 CB 1.434 38 residues pruned to eliminate duplicates Z: 41 24.552 1.979 0.553 0.469 0.900 0.575 CB 1.449 41 residues pruned to eliminate duplicates Z: 15 20.850 1.957 0.810 0.713 0.857 0.571 CB 1.513 15 residues pruned to eliminate duplicates Z: 35 22.922 2.028 0.501 0.464 0.882 0.559 CB 1.519 35 residues pruned to eliminate duplicates Z: 35 28.513 2.061 0.695 0.546 0.882 0.588 CB 1.518 35 residues pruned to eliminate duplicates Z: 112 49.156 2.070 0.663 0.532 0.910 0.604 CB 1.444 112 residues pruned to eliminate duplicates Z: 6 11.180 1.994 0.254 0.740 1.000 0.600 CA 1.611 6 residues pruned to eliminate duplicates Z: 44 24.548 1.983 0.610 0.450 0.860 0.512 CB 1.436 44 residues pruned to eliminate duplicates Z: 66 32.324 2.056 0.554 0.417 0.908 0.554 CB 1.508 66 residues pruned to eliminate duplicates Z: 29 25.244 2.031 0.724 0.527 0.893 0.500 CB 1.486 29 residues pruned to eliminate duplicates Z: 37 25.508 2.015 0.534 0.465 0.944 0.667 CB 1.510 37 residues pruned to eliminate duplicates Z: 68 28.926 1.986 0.514 0.456 0.851 0.597 CB 1.445 68 residues pruned to eliminate duplicates Z: 58 44.566 2.145 0.759 0.588 0.895 0.649 CB 1.607 58 residues pruned to eliminate duplicates Z: 6 6.098 1.826 0.619 0.271 0.800 0.200 N 1.495 6 residues pruned to eliminate duplicates Z: 56 44.576 2.172 0.752 0.634 0.873 0.636 CB 1.596 56 residues pruned to eliminate duplicates Z: 57 46.152 2.141 0.782 0.644 0.911 0.607 CB 1.552 57 residues pruned to eliminate duplicates Z: 22 26.597 2.157 0.830 0.652 0.762 0.667 CA 1.676 22 residues pruned to eliminate duplicates Z: 57 42.824 2.143 0.642 0.607 0.911 0.696 CB 1.613 57 residues pruned to eliminate duplicates Z: 57 43.622 2.151 0.704 0.604 0.893 0.661 CB 1.614 57 residues pruned to eliminate duplicates Z: 23 24.703 2.132 0.744 0.653 0.773 0.591 CA 1.589 23 residues pruned to eliminate duplicates Z: 57 47.157 2.151 0.764 0.643 0.911 0.643 CB 1.596 57 residues pruned to eliminate duplicates Z: 56 45.641 2.158 0.769 0.629 0.891 0.709 CB 1.602 56 residues pruned to eliminate duplicates Z: 22 29.187 2.176 0.858 0.647 0.857 0.524 CB 1.602 22 residues pruned to eliminate duplicates Z: 56 51.092 2.168 0.903 0.643 0.927 0.673 CB 1.575 56 residues pruned to eliminate duplicates Z: 71 48.386 2.175 0.730 0.575 0.886 0.543 CB 1.615 71 residues pruned to eliminate duplicates Z: 56 46.077 2.118 0.882 0.635 0.891 0.673 CB 1.541 56 residues pruned to eliminate duplicates Z: 22 31.326 2.120 0.984 0.690 0.905 0.571 CB 1.511 22 residues pruned to eliminate duplicates Z: 56 49.649 2.172 0.875 0.644 0.927 0.600 CB 1.549 56 residues pruned to eliminate duplicates Z: 56 48.038 2.164 0.869 0.634 0.891 0.655 CB 1.585 56 residues pruned to eliminate duplicates Z: 19 33.671 2.211 0.991 0.756 0.944 0.722 CB 1.520 19 residues pruned to eliminate duplicates Z: 71 45.029 2.152 0.734 0.585 0.871 0.586 CB 1.526 71 residues pruned to eliminate duplicates Z: 56 49.148 2.173 0.858 0.635 0.909 0.673 CB 1.591 56 residues pruned to eliminate duplicates Z: 11 7.146 1.623 0.396 0.418 0.800 0.500 O 1.358 11 residues pruned to eliminate duplicates Z: 36 37.452 2.141 0.777 0.617 0.943 0.657 CB 1.581 36 residues pruned to eliminate duplicates Z: 56 46.372 2.183 0.713 0.613 0.945 0.582 CB 1.589 56 residues pruned to eliminate duplicates Z: 58 45.179 2.143 0.916 0.610 0.860 0.579 CB 1.528 58 residues pruned to eliminate duplicates Z: 95 56.034 2.107 0.784 0.594 0.926 0.660 CB 1.519 95 residues pruned to eliminate duplicates Z: 57 45.814 2.151 0.869 0.629 0.911 0.625 CB 1.481 57 residues pruned to eliminate duplicates Z: 55 47.854 2.183 0.855 0.631 0.907 0.648 CB 1.568 55 residues pruned to eliminate duplicates Z: 59 50.640 2.144 0.785 0.654 0.966 0.672 CB 1.559 59 residues pruned to eliminate duplicates Z: 40 31.433 2.048 0.824 0.575 0.872 0.667 CB 1.438 40 residues pruned to eliminate duplicates Z: 57 43.773 2.171 0.754 0.618 0.875 0.589 CB 1.570 57 residues pruned to eliminate duplicates Z: 55 48.016 2.176 0.859 0.639 0.926 0.630 CB 1.531 55 residues pruned to eliminate duplicates Z: 36 37.910 2.130 0.790 0.627 0.943 0.743 CB 1.581 36 residues pruned to eliminate duplicates Z: 39 34.614 2.164 0.658 0.573 0.921 0.632 CB 1.583 39 residues pruned to eliminate duplicates Z: 58 46.771 2.154 0.800 0.620 0.912 0.579 CB 1.564 58 residues pruned to eliminate duplicates Z: 56 45.390 2.151 0.850 0.635 0.891 0.582 CB 1.522 56 residues pruned to eliminate duplicates Z: 37 34.988 2.111 0.726 0.623 0.944 0.667 CB 1.509 37 residues pruned to eliminate duplicates Z: 40 34.698 2.083 0.770 0.596 0.923 0.692 CB 1.489 40 residues pruned to eliminate duplicates Z: 20 33.035 2.073 1.025 0.774 0.947 0.632 CB 1.495 20 residues pruned to eliminate duplicates Z: 21 30.891 2.107 0.872 0.724 0.950 0.800 CB 1.506 21 residues pruned to eliminate duplicates Z: 57 47.146 2.165 0.795 0.618 0.911 0.679 CB 1.592 57 residues pruned to eliminate duplicates Z: 60 39.944 2.109 0.693 0.606 0.898 0.678 CB 1.466 60 residues pruned to eliminate duplicates Z: 56 46.714 2.167 0.761 0.634 0.945 0.673 CB 1.540 56 residues pruned to eliminate duplicates Z: 21 25.743 2.028 0.877 0.715 0.900 0.700 CB 1.383 21 residues pruned to eliminate duplicates Z: 36 37.382 2.142 0.760 0.610 0.971 0.657 CB 1.555 36 residues pruned to eliminate duplicates Z: 56 47.927 2.179 0.785 0.642 0.945 0.655 CB 1.540 56 residues pruned to eliminate duplicates Z: 57 46.956 2.124 0.739 0.653 0.946 0.661 CB 1.556 57 residues pruned to eliminate duplicates Z: 19 34.726 2.143 0.917 0.831 0.944 0.667 CB 1.585 19 residues pruned to eliminate duplicates Z: 27 31.147 2.019 0.804 0.675 0.923 0.538 CB 1.546 35 residues pruned to eliminate duplicates Z: 56 48.626 2.160 0.835 0.639 0.945 0.691 CB 1.536 56 residues pruned to eliminate duplicates Z: 21 32.094 2.059 0.988 0.712 1.000 0.650 CB 1.447 21 residues pruned to eliminate duplicates Z: 19 16.021 1.909 0.837 0.493 0.778 0.444 CB 1.395 18 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 12 D: 13 E: 145 CC for partial structure against native data = 30.61 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.516, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.712, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.723, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.734, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.736, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.741, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.743, Connect. = 0.814 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.86 - 3.83 - 3.33 - 3.02 - 2.79 - 2.62 - 2.49 - 2.38 - 2.29 - 2.21 0.729 0.758 0.727 0.702 0.661 0.628 0.609 0.580 0.531 0.470 0.841 0.872 0.850 0.825 0.787 0.742 0.716 0.686 0.631 0.577 N 1813 1810 1817 1799 1894 1844 1758 1814 1739 1806 Estimated mean FOM = 0.640 Pseudo-free CC = 66.60 % Best trace (cycle 2 with CC 37.69%) was saved as ./2gpj-2.2-parrot-hancs/2gpj-2.2-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 2.6 - FFTs and peak-searches 14.2 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 450.3 - Tripeptide search 5688.5 - Chain tracing 0.0 - NCS analysis 11.4 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:50:38 Total time: 6167.98 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 103.31 Used memory is bytes: 27078160