++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:48:29 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.ins Phases from ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.phi Native data from ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.hkl Listing output to ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.lst Phases output to ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.phs Poly-Ala trace output to ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 34445 Reflections read from file ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.phi 34445 Reflections read from file ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.hkl 34445 Unique data, highest resolution = 2.101 Angstroms Anisotropic scaling: intensities multiplied by 0.000089h^2 +0.000089k^2 -0.000021l^2 +0.000000kl +0.000000hl +0.000000hk 93 Reflections with d > 2.301 and 0 in range 2.301 > d > 2.101 added Density sharpening factor set to 0.60 Fourier grid = 128 x 128 x 36 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|> = 0.511 ** -f missing ?? ** = 0.300, Contrast = 0.378, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.655, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.693, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.708, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2110 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 455 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.837 1.708 0.497 0.750 1.000 0.500 CA 1.129 B: 7 4.527 1.714 0.501 0.459 0.833 0.333 CB 0.899 C: 14 6.538 1.676 0.357 0.346 0.846 0.462 CB 1.113 10 residues pruned to eliminate duplicates D: 8 8.649 1.589 0.485 0.844 1.000 0.714 CA 1.030 11 residues pruned to eliminate duplicates E: 14 10.072 1.738 0.648 0.458 0.846 0.385 CB 1.202 F: 7 5.404 1.564 0.662 0.492 0.833 0.333 CB 1.027 G: 7 8.041 1.778 0.500 0.624 0.833 0.333 CA 1.313 H: 6 7.631 1.858 0.534 0.620 0.800 0.400 CA 1.336 I: 21 13.177 1.795 0.731 0.456 0.950 0.650 CB 1.044 7 residues pruned to eliminate duplicates J: 10 5.779 1.821 0.151 0.411 0.778 0.556 CA 1.298 K: 23 9.901 1.759 0.446 0.304 0.864 0.409 CB 1.196 11 residues pruned to eliminate duplicates L: 16 12.256 1.836 0.557 0.510 0.867 0.600 CB 1.264 M: 8 11.597 1.815 0.389 0.714 1.000 0.714 CB 1.432 10 residues pruned to eliminate duplicates N: 6 6.742 1.707 0.623 0.662 1.000 0.600 CB 0.937 O: 14 11.826 1.818 0.789 0.454 0.923 0.615 CA 1.145 P: 19 7.473 1.743 0.294 0.282 0.889 0.500 CB 1.123 Q: 9 5.577 1.693 0.263 0.434 0.875 0.500 CB 1.129 R: 7 4.520 1.460 0.482 0.610 0.833 0.833 CB 0.922 S: 14 11.282 1.834 0.817 0.359 0.923 0.692 CB 1.185 T: 17 9.377 1.533 0.673 0.402 0.875 0.562 CB 1.158 U: 40 16.878 1.702 0.553 0.497 0.897 0.513 CB 1.142 V: 22 11.904 1.787 0.528 0.449 0.810 0.524 CA 1.237 24 residues pruned to eliminate duplicates W: 11 6.668 1.714 0.408 0.382 0.900 0.700 CA 1.101 2 residues pruned to eliminate duplicates X: 15 8.415 1.857 0.434 0.394 0.857 0.429 CB 1.102 Y: 27 12.268 1.829 0.478 0.375 0.808 0.462 CB 1.259 Z: 14 7.532 1.624 0.406 0.298 0.923 0.462 CB 1.242 Z: 6 5.172 1.587 0.184 0.465 1.000 0.800 CA 1.275 6 residues pruned to eliminate duplicates Z: 32 12.010 1.756 0.421 0.342 0.903 0.581 CB 1.137 23 residues pruned to eliminate duplicates Z: 7 9.581 1.557 0.633 0.804 1.000 0.833 CA 1.180 7 residues pruned to eliminate duplicates Z: 11 8.475 1.704 0.854 0.458 0.800 0.500 N 1.107 7 residues pruned to eliminate duplicates 6 1.841 1.372 0.251 0.366 0.600 0.400 O 0.923 ? Z: 8 4.205 1.745 0.346 0.498 0.857 0.429 CB 0.791 8 residues pruned to eliminate duplicates Z: 6 3.850 1.643 0.582 0.445 0.800 0.400 CB 0.876 Z: 8 15.466 1.935 0.890 0.664 1.000 0.714 CB 1.374 Z: 11 5.699 1.789 0.407 0.238 0.800 0.600 CB 1.213 11 residues pruned to eliminate duplicates Z: 9 6.374 1.544 0.428 0.568 1.000 0.750 CB 0.957 9 residues pruned to eliminate duplicates Z: 6 3.013 1.390 0.554 0.764 1.000 0.800 CB 0.493 6 residues pruned to eliminate duplicates Z: 24 9.871 1.741 0.643 0.339 0.826 0.609 CB 1.038 24 residues pruned to eliminate duplicates Z: 45 15.380 1.783 0.601 0.355 0.841 0.500 CB 1.129 42 residues pruned to eliminate duplicates Z: 9 5.380 1.862 0.174 0.366 0.875 0.625 CB 1.149 9 residues pruned to eliminate duplicates Z: 12 8.535 1.588 0.720 0.560 0.909 0.455 CA 0.977 12 residues pruned to eliminate duplicates Z: 13 10.753 1.679 0.827 0.455 0.833 0.500 CA 1.271 Z: 22 13.885 1.754 0.572 0.490 0.810 0.476 CB 1.372 25 residues pruned to eliminate duplicates Z: 30 16.821 1.852 0.800 0.386 0.931 0.517 CB 1.136 30 residues pruned to eliminate duplicates Z: 25 13.163 1.825 0.694 0.406 0.792 0.417 CA 1.212 32 residues pruned to eliminate duplicates Z: 12 6.822 1.750 0.277 0.318 0.818 0.273 CB 1.375 12 residues pruned to eliminate duplicates Z: 6 5.595 1.565 0.330 0.856 1.000 0.800 CB 0.886 Z: 10 7.014 1.659 0.645 0.392 0.778 0.444 CA 1.234 7 residues pruned to eliminate duplicates Z: 9 6.088 1.889 0.482 0.389 0.750 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 7 8.455 1.540 0.689 0.532 1.000 0.667 N 1.285 Z: 15 13.245 1.817 0.875 0.485 0.857 0.714 CB 1.231 14 residues pruned to eliminate duplicates Z: 26 14.640 1.770 0.666 0.370 0.880 0.600 CB 1.297 22 residues pruned to eliminate duplicates Z: 9 8.824 1.817 0.620 0.364 0.875 0.500 CA 1.402 Z: 6 4.828 1.800 0.805 0.580 0.800 0.800 CB 0.769 Z: 11 7.418 1.578 0.729 0.510 0.900 0.800 CB 0.946 Z: 29 14.034 1.779 0.662 0.390 0.893 0.429 CB 1.128 28 residues pruned to eliminate duplicates Z: 10 6.800 1.535 0.446 0.448 1.000 0.667 CB 1.077 10 residues pruned to eliminate duplicates Z: 20 10.742 1.621 0.687 0.436 0.842 0.474 CB 1.144 20 residues pruned to eliminate duplicates Z: 16 10.763 1.775 0.525 0.531 0.867 0.533 CB 1.149 16 residues pruned to eliminate duplicates Z: 25 11.297 1.746 0.551 0.365 0.917 0.458 CB 1.074 27 residues pruned to eliminate duplicates Z: 11 7.552 1.807 0.162 0.501 0.900 0.600 CA 1.263 11 residues pruned to eliminate duplicates Z: 12 7.866 1.823 0.917 0.497 0.818 0.545 CB 0.832 9 residues pruned to eliminate duplicates Z: 16 4.154 1.554 0.287 0.268 0.733 0.533 O 0.952 Z: 9 6.962 1.911 0.222 0.370 1.000 0.500 CB 1.212 9 residues pruned to eliminate duplicates Z: 9 4.545 1.573 0.628 0.287 0.750 0.375 CB 1.063 9 residues pruned to eliminate duplicates Z: 7 9.439 1.724 0.483 0.690 0.833 0.667 CA 1.521 Z: 9 4.858 1.558 0.250 0.408 1.000 0.500 CB 0.971 8 residues pruned to eliminate duplicates Z: 6 7.678 1.760 0.999 0.736 1.000 0.800 CB 0.790 6 residues pruned to eliminate duplicates Z: 11 7.846 1.801 0.167 0.423 1.000 0.500 CB 1.279 6 1.805 1.606 -0.128 0.378 0.800 0.400 N 0.821 ? Z: 6 2.084 1.610 0.376 0.398 0.400 0.400 CA 1.171 6 residues pruned to eliminate duplicates Z: 10 6.364 1.627 0.316 0.413 0.889 0.778 CB 1.220 10 residues pruned to eliminate duplicates Z: 29 16.906 1.793 0.809 0.455 0.821 0.750 CB 1.255 17 residues pruned to eliminate duplicates Z: 23 9.238 1.743 0.197 0.370 0.818 0.455 CB 1.326 23 residues pruned to eliminate duplicates Z: 6 6.218 1.732 0.569 0.501 0.800 0.600 O 1.278 Z: 18 12.852 1.751 0.606 0.390 1.000 0.529 CB 1.245 16 residues pruned to eliminate duplicates Z: 14 10.829 1.808 0.771 0.403 0.846 0.615 CB 1.227 14 residues pruned to eliminate duplicates Z: 10 5.227 1.707 0.455 0.433 0.667 0.556 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 6.386 1.725 0.597 0.294 0.857 0.429 CA 1.287 8 residues pruned to eliminate duplicates Z: 15 8.599 1.759 0.282 0.570 1.000 0.500 CA 0.953 7 residues pruned to eliminate duplicates Z: 10 8.489 1.660 0.708 0.484 0.889 0.667 CB 1.141 11 residues pruned to eliminate duplicates Z: 22 8.818 1.717 0.347 0.320 0.857 0.619 CB 1.185 11 residues pruned to eliminate duplicates Z: 32 17.124 1.827 0.732 0.464 0.871 0.613 CA 1.158 31 residues pruned to eliminate duplicates Z: 10 5.965 1.592 0.497 0.349 0.778 0.667 CA 1.264 10 residues pruned to eliminate duplicates Z: 6 5.374 1.367 0.632 0.650 1.000 0.800 CB 0.937 6 residues pruned to eliminate duplicates Z: 17 9.724 1.754 0.654 0.377 0.812 0.500 CB 1.175 17 residues pruned to eliminate duplicates Z: 11 12.416 1.882 0.789 0.475 0.900 0.700 CB 1.329 12 residues pruned to eliminate duplicates Z: 15 6.438 1.686 0.573 0.343 0.786 0.571 CB 0.980 15 residues pruned to eliminate duplicates Z: 7 5.596 1.555 0.470 0.681 0.833 0.500 N 1.015 Z: 9 7.564 1.536 0.488 0.542 1.000 0.625 CA 1.123 Z: 8 7.625 1.544 0.548 0.501 1.000 0.857 CB 1.204 8 residues pruned to eliminate duplicates Z: 13 9.264 1.594 0.795 0.426 0.833 0.500 CB 1.211 13 residues pruned to eliminate duplicates Z: 7 2.982 1.705 0.800 0.222 1.000 0.833 CA 0.550 7 residues pruned to eliminate duplicates Z: 6 3.104 1.456 -0.168 0.834 1.000 1.000 CB 0.859 Z: 31 14.656 1.790 0.607 0.401 0.833 0.467 CB 1.239 30 residues pruned to eliminate duplicates Z: 15 8.270 1.787 0.523 0.398 0.857 0.571 CB 1.055 15 residues pruned to eliminate duplicates Z: 10 5.462 1.605 0.250 0.483 0.778 0.333 CA 1.187 9 residues pruned to eliminate duplicates Z: 7 4.829 1.613 0.658 0.619 0.833 0.500 CA 0.790 7 residues pruned to eliminate duplicates Z: 23 13.483 1.794 0.672 0.490 0.864 0.500 CB 1.121 23 residues pruned to eliminate duplicates Z: 21 9.757 1.719 0.603 0.457 0.800 0.550 CB 1.034 20 residues pruned to eliminate duplicates Z: 10 11.469 1.930 0.652 0.353 1.000 0.667 CA 1.406 11 residues pruned to eliminate duplicates Z: 12 7.602 1.785 0.353 0.357 1.000 0.545 CB 1.108 12 residues pruned to eliminate duplicates Z: 6 4.531 1.677 0.758 0.564 0.800 0.600 CA 0.807 6 residues pruned to eliminate duplicates Z: 8 7.819 1.720 0.540 0.498 0.857 0.714 CA 1.305 8 residues pruned to eliminate duplicates Z: 10 11.176 1.782 0.635 0.510 1.000 0.556 CA 1.266 10 residues pruned to eliminate duplicates Z: 8 6.867 1.794 0.078 0.668 0.857 0.714 CB 1.341 8 residues pruned to eliminate duplicates Z: 13 11.223 1.803 0.558 0.489 0.917 0.500 CB 1.273 13 residues pruned to eliminate duplicates Z: 13 8.961 1.625 0.389 0.582 1.000 0.667 CB 1.060 21 residues pruned to eliminate duplicates Z: 10 5.742 1.663 0.520 0.453 0.778 0.444 CA 1.022 5 residues pruned to eliminate duplicates Z: 7 8.731 1.993 0.650 0.209 1.000 0.500 CB 1.529 7 residues pruned to eliminate duplicates Z: 24 14.353 1.832 0.678 0.375 0.870 0.652 CB 1.279 25 residues pruned to eliminate duplicates Z: 9 13.078 1.842 0.611 0.597 1.000 0.625 CB 1.419 9 residues pruned to eliminate duplicates Z: 14 4.795 1.668 0.450 0.266 0.769 0.385 CB 0.933 14 residues pruned to eliminate duplicates Z: 6 2.025 1.267 0.801 0.275 0.800 0.600 CB 0.639 Z: 21 13.402 1.828 0.580 0.490 0.900 0.450 CB 1.164 21 residues pruned to eliminate duplicates Z: 13 9.350 1.768 0.791 0.256 0.833 0.583 CB 1.354 13 residues pruned to eliminate duplicates Z: 13 5.762 1.497 0.160 0.493 0.917 0.667 CA 1.052 13 residues pruned to eliminate duplicates Z: 12 7.694 1.764 0.350 0.272 0.909 0.545 CA 1.388 12 residues pruned to eliminate duplicates Z: 10 6.458 1.706 0.319 0.413 0.889 0.667 CB 1.179 10 residues pruned to eliminate duplicates Z: 9 3.647 1.415 0.807 0.495 0.875 0.625 CB 0.579 Z: 6 11.830 1.677 0.987 0.813 1.000 0.800 CA 1.209 Z: 8 7.128 1.533 0.629 0.462 0.857 0.571 O 1.309 Z: 32 14.564 1.761 0.622 0.335 0.935 0.484 CB 1.173 32 residues pruned to eliminate duplicates Z: 12 7.882 1.784 0.533 0.355 0.818 0.273 CA 1.241 12 residues pruned to eliminate duplicates Z: 8 5.462 1.635 0.675 0.429 0.857 0.571 CA 0.947 8 residues pruned to eliminate duplicates Z: 8 4.002 1.663 0.258 0.304 0.714 0.429 CA 1.259 9 residues pruned to eliminate duplicates Z: 7 2.893 1.336 0.318 0.483 0.833 0.333 CA 0.819 Z: 25 10.145 1.692 0.496 0.468 0.792 0.500 CB 1.068 25 residues pruned to eliminate duplicates Z: 16 13.125 1.800 0.993 0.423 0.867 0.600 CA 1.181 16 residues pruned to eliminate duplicates Z: 9 8.754 1.842 0.241 0.442 1.000 0.750 CB 1.437 9 residues pruned to eliminate duplicates Z: 6 7.807 1.683 0.485 0.787 1.000 1.000 CA 1.086 7 residues pruned to eliminate duplicates Z: 7 3.355 1.423 0.355 0.278 0.833 0.500 CA 1.096 7 residues pruned to eliminate duplicates Z: 7 7.511 1.738 0.412 0.514 0.833 0.500 CA 1.478 7 residues pruned to eliminate duplicates Z: 11 6.629 1.810 0.381 0.351 0.800 0.400 CB 1.232 11 residues pruned to eliminate duplicates Z: 8 4.339 1.663 0.245 0.237 0.857 0.714 O 1.253 Z: 11 5.999 1.533 0.746 0.541 0.800 0.500 CB 0.851 7 residues pruned to eliminate duplicates Z: 24 15.323 1.737 0.748 0.499 0.870 0.652 CA 1.212 26 residues pruned to eliminate duplicates 7 1.883 1.389 0.047 0.380 0.667 0.500 CB 0.901 ? Z: 12 12.899 1.838 0.893 0.461 0.818 0.636 CA 1.421 12 residues pruned to eliminate duplicates Z: 8 7.467 1.592 0.787 0.638 1.000 0.429 CA 0.872 7 residues pruned to eliminate duplicates Z: 16 6.970 1.791 0.194 0.391 0.867 0.533 CB 1.089 10 residues pruned to eliminate duplicates Z: 7 3.655 1.428 0.933 0.499 0.833 0.667 N 0.649 7 residues pruned to eliminate duplicates Z: 9 2.784 1.656 0.490 0.259 0.500 0.375 CB 1.051 9 residues pruned to eliminate duplicates Z: 7 2.557 1.590 0.267 0.697 0.833 0.667 CB 0.519 Z: 6 3.494 1.470 -0.102 0.657 1.000 0.600 N 1.023 Z: 24 9.498 1.757 0.337 0.422 0.870 0.652 CB 1.052 24 residues pruned to eliminate duplicates Z: 20 11.474 1.773 0.372 0.520 0.947 0.684 CB 1.120 20 residues pruned to eliminate duplicates Z: 7 6.997 1.650 0.233 0.647 1.000 0.667 CB 1.224 Z: 15 13.822 1.653 0.764 0.474 1.000 0.786 CA 1.301 15 residues pruned to eliminate duplicates Z: 13 6.458 1.609 0.272 0.468 0.917 0.583 CB 1.026 13 residues pruned to eliminate duplicates Z: 13 8.939 1.791 0.515 0.457 0.833 0.750 CB 1.193 13 residues pruned to eliminate duplicates Z: 21 12.739 1.850 0.568 0.473 0.900 0.550 CB 1.121 22 residues pruned to eliminate duplicates Z: 7 12.324 1.859 0.650 0.709 1.000 0.667 CA 1.357 7 residues pruned to eliminate duplicates Z: 9 8.372 1.474 0.552 0.707 1.000 0.750 N 1.072 5 residues pruned to eliminate duplicates Z: 12 4.895 1.614 0.522 0.246 0.727 0.636 CA 1.108 12 residues pruned to eliminate duplicates Z: 11 5.079 1.314 0.854 0.467 0.800 0.500 O 0.852 Z: 12 5.651 1.575 0.483 0.399 0.727 0.636 CB 1.115 12 residues pruned to eliminate duplicates Z: 7 10.665 1.797 0.576 0.664 1.000 0.833 CB 1.321 Z: 7 3.653 1.775 -0.055 0.540 0.833 0.500 CA 1.027 7 residues pruned to eliminate duplicates Z: 15 6.521 1.656 0.484 0.342 0.857 0.500 CA 0.983 15 residues pruned to eliminate duplicates Z: 18 10.466 1.719 0.599 0.459 0.765 0.412 CB 1.260 42 residues pruned to eliminate duplicates Z: 25 14.496 1.824 0.762 0.363 0.917 0.625 CB 1.163 24 residues pruned to eliminate duplicates Z: 10 5.359 1.703 0.068 0.299 0.889 0.667 CA 1.383 10 residues pruned to eliminate duplicates Z: 11 3.916 1.501 0.754 0.181 0.600 0.500 CA 1.151 Z: 10 9.571 1.924 0.501 0.416 0.889 0.667 CB 1.358 10 residues pruned to eliminate duplicates Z: 15 10.936 1.820 0.788 0.446 0.929 0.500 CB 1.023 15 residues pruned to eliminate duplicates Z: 16 9.764 1.783 0.572 0.335 0.867 0.267 CA 1.243 Z: 10 7.230 1.598 0.576 0.484 0.889 0.444 N 1.094 10 residues pruned to eliminate duplicates Z: 6 6.606 1.434 0.514 0.640 1.000 0.800 CA 1.194 Z: 6 8.438 1.451 0.857 0.636 1.000 0.600 CB 1.233 Z: 7 4.556 1.384 0.650 0.395 0.833 0.500 CA 1.093 Z: 8 9.771 1.654 0.466 0.742 1.000 0.857 CA 1.226 Z: 9 8.309 1.761 0.594 0.516 0.875 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 12 8.149 1.701 0.676 0.345 0.818 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 8 4.062 1.651 0.290 0.342 0.714 0.429 CB 1.199 Z: 7 2.743 1.360 -0.070 0.719 1.000 1.000 CA 0.726 Z: 7 5.892 1.831 0.263 0.596 1.000 0.833 CA 0.949 7 residues pruned to eliminate duplicates Z: 11 8.155 1.739 0.533 0.516 0.900 0.600 CA 1.058 11 residues pruned to eliminate duplicates Z: 7 7.799 1.769 0.755 0.482 1.000 0.667 CA 1.044 7 residues pruned to eliminate duplicates Z: 10 5.288 1.515 0.690 0.394 0.889 0.667 CA 0.867 10 residues pruned to eliminate duplicates Z: 26 13.748 1.828 0.847 0.366 0.880 0.600 CB 1.069 26 residues pruned to eliminate duplicates 8 1.834 1.577 -0.007 0.170 0.857 0.286 CB 0.771 ? Z: 7 4.644 1.508 -0.009 0.724 1.000 0.833 CA 1.037 7 residues pruned to eliminate duplicates Z: 13 8.712 1.807 0.789 0.449 0.833 0.667 CA 0.983 13 residues pruned to eliminate duplicates Z: 8 4.918 1.731 0.602 0.296 0.714 0.714 CA 1.179 8 residues pruned to eliminate duplicates Z: 16 9.850 1.745 0.515 0.504 0.867 0.667 CB 1.105 16 residues pruned to eliminate duplicates Z: 7 3.240 1.326 0.182 0.555 1.000 0.667 CB 0.800 Z: 6 2.032 1.399 0.025 0.355 0.800 0.400 CA 0.925 Z: 8 3.189 1.420 0.183 0.327 0.857 0.571 CA 1.012 Z: 7 3.458 1.270 0.509 0.438 0.833 0.667 CB 0.942 Z: 21 15.008 1.791 0.758 0.423 0.950 0.500 CA 1.216 21 residues pruned to eliminate duplicates Z: 20 7.421 1.689 0.474 0.328 0.895 0.684 CB 0.923 20 residues pruned to eliminate duplicates Z: 14 3.387 1.556 0.596 0.224 0.692 0.462 CB 0.755 14 residues pruned to eliminate duplicates Z: 11 8.363 1.763 0.588 0.333 1.000 0.400 CA 1.135 11 residues pruned to eliminate duplicates Z: 12 11.425 1.869 0.786 0.496 0.909 0.818 CA 1.140 12 residues pruned to eliminate duplicates Z: 9 7.793 1.774 0.467 0.388 0.875 0.625 CA 1.363 9 residues pruned to eliminate duplicates Z: 27 7.711 1.607 0.469 0.266 0.731 0.385 CB 1.144 20 residues pruned to eliminate duplicates Z: 10 3.972 1.265 0.452 0.368 0.889 0.556 O 0.934 5 residues pruned to eliminate duplicates Z: 6 3.953 1.577 0.532 0.514 0.600 0.600 CB 1.204 3 residues pruned to eliminate duplicates Z: 14 6.189 1.634 0.496 0.269 0.923 0.385 CA 0.990 14 residues pruned to eliminate duplicates Z: 10 5.405 1.720 0.516 0.436 0.889 0.556 CB 0.831 11 residues pruned to eliminate duplicates Z: 9 5.998 1.447 0.560 0.500 0.875 0.625 CB 1.074 Z: 17 7.738 1.780 0.202 0.486 0.750 0.562 CA 1.223 17 residues pruned to eliminate duplicates Z: 6 8.127 1.516 0.980 0.555 1.000 0.800 CB 1.147 Z: 11 7.715 1.677 0.419 0.525 1.000 0.600 CA 1.001 7 residues pruned to eliminate duplicates Z: 25 14.578 1.785 0.613 0.530 0.875 0.667 CB 1.147 25 residues pruned to eliminate duplicates Z: 6 9.722 1.760 0.949 0.556 1.000 0.600 CA 1.200 6 residues pruned to eliminate duplicates Z: 17 5.420 1.529 0.354 0.335 0.750 0.500 CB 1.046 26 residues pruned to eliminate duplicates Z: 7 6.574 1.571 0.585 0.835 1.000 0.833 CA 0.808 Z: 9 4.640 1.339 0.502 0.521 0.875 0.375 O 0.913 Z: 20 5.163 1.480 0.464 0.291 0.789 0.421 CB 0.875 Z: 13 5.469 1.695 0.354 0.305 0.833 0.583 CB 1.026 13 residues pruned to eliminate duplicates Z: 18 6.564 1.420 0.544 0.391 0.824 0.588 CB 0.989 18 residues pruned to eliminate duplicates Z: 7 2.160 1.182 0.229 0.360 0.833 0.500 CB 0.846 Z: 7 6.493 1.783 0.272 0.589 1.000 0.667 CA 1.074 7 residues pruned to eliminate duplicates Z: 10 5.335 1.555 0.251 0.554 1.000 0.667 CB 0.867 10 residues pruned to eliminate duplicates Z: 18 13.033 1.787 0.631 0.521 0.882 0.529 CB 1.204 18 residues pruned to eliminate duplicates Z: 13 11.991 1.799 0.575 0.450 0.917 0.750 CB 1.403 20 residues pruned to eliminate duplicates Z: 12 8.751 1.639 0.927 0.415 0.818 0.636 CA 1.115 12 residues pruned to eliminate duplicates Z: 8 4.152 1.466 0.416 0.329 0.714 0.571 CA 1.276 6 residues pruned to eliminate duplicates Z: 10 3.869 1.440 0.334 0.396 0.778 0.667 CB 0.963 Z: 29 13.815 1.834 0.617 0.433 0.857 0.571 CB 1.101 29 residues pruned to eliminate duplicates Z: 8 2.578 1.302 0.447 0.355 0.714 0.571 C 0.847 Z: 9 8.335 1.699 0.724 0.471 0.875 0.625 CA 1.184 9 residues pruned to eliminate duplicates 7 0.689 1.188 0.403 0.083 0.500 0.167 CB 0.579 ? Z: 10 5.198 1.495 0.605 0.505 0.889 0.444 CB 0.808 10 residues pruned to eliminate duplicates Z: 6 3.366 1.710 0.124 0.396 1.000 0.400 CB 0.874 6 residues pruned to eliminate duplicates Z: 6 7.768 1.571 0.655 0.723 1.000 0.800 N 1.092 3 residues pruned to eliminate duplicates 396 residues left after pruning, divided into chains as follows: A: 28 B: 102 C: 23 D: 14 E: 97 F: 8 G: 15 H: 37 I: 7 J: 16 K: 49 CC for partial structure against native data = 34.20 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.516, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.597, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.750, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.754, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.755, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.756, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.755, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2137 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 440 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 17.620 2.006 0.632 0.493 0.867 0.600 CB 1.614 B: 47 17.766 1.917 0.484 0.320 0.804 0.435 CB 1.395 C: 12 12.329 1.936 0.653 0.527 0.818 0.545 CA 1.383 6 1.808 1.837 -0.089 0.286 0.600 0.200 CB 1.025 ? D: 24 20.599 2.011 0.728 0.332 0.957 0.522 N 1.554 13 residues pruned to eliminate duplicates E: 9 7.129 2.060 0.274 0.364 0.875 0.625 CA 1.270 F: 51 22.581 1.940 0.545 0.335 0.880 0.500 CB 1.451 59 residues pruned to eliminate duplicates G: 11 16.642 2.129 0.769 0.412 1.000 0.700 CA 1.533 H: 9 8.121 1.925 0.519 0.318 1.000 0.625 CA 1.201 I: 24 17.627 1.952 0.532 0.453 0.913 0.609 CA 1.413 19 residues pruned to eliminate duplicates J: 6 12.869 1.824 0.826 0.808 1.000 0.600 N 1.321 K: 11 12.182 2.070 0.649 0.386 0.900 0.500 CA 1.416 L: 16 9.155 1.896 0.724 0.422 0.733 0.467 CB 1.070 20 residues pruned to eliminate duplicates M: 25 15.400 1.936 0.609 0.454 0.833 0.500 CA 1.270 N: 24 18.981 1.996 0.680 0.428 0.957 0.739 CA 1.330 9 residues pruned to eliminate duplicates O: 29 16.110 1.827 0.626 0.424 0.857 0.500 CB 1.293 P: 52 22.880 2.023 0.513 0.384 0.902 0.529 CA 1.313 35 residues pruned to eliminate duplicates Q: 6 8.073 1.775 0.386 0.618 1.000 0.600 CA 1.312 6 residues pruned to eliminate duplicates R: 23 17.538 1.965 0.606 0.426 0.955 0.545 CA 1.341 23 residues pruned to eliminate duplicates S: 14 6.579 1.885 0.630 0.213 0.692 0.462 CA 1.203 14 residues pruned to eliminate duplicates T: 20 13.842 1.881 0.674 0.415 0.842 0.526 CB 1.309 U: 23 17.068 2.018 0.611 0.340 0.864 0.500 N 1.543 23 residues pruned to eliminate duplicates V: 40 20.625 1.937 0.761 0.370 0.872 0.564 CA 1.277 12 residues pruned to eliminate duplicates W: 17 14.418 1.884 0.645 0.362 0.938 0.375 CA 1.438 17 residues pruned to eliminate duplicates X: 7 5.636 1.656 0.193 0.621 0.833 0.500 N 1.246 Y: 15 11.664 1.878 0.696 0.480 0.857 0.571 CB 1.164 16 residues pruned to eliminate duplicates Z: 7 5.361 1.599 0.691 0.540 0.833 0.333 CA 0.934 Z: 15 7.376 1.804 0.342 0.306 0.857 0.500 CB 1.178 15 residues pruned to eliminate duplicates Z: 21 13.093 1.826 0.374 0.404 0.950 0.550 CA 1.360 Z: 18 14.210 1.966 0.659 0.391 0.765 0.471 CB 1.551 18 residues pruned to eliminate duplicates Z: 6 6.534 1.426 0.369 0.869 1.000 1.000 N 1.094 Z: 35 18.595 1.993 0.609 0.404 0.853 0.647 CA 1.290 36 residues pruned to eliminate duplicates Z: 39 23.166 2.058 0.612 0.459 0.974 0.632 CA 1.214 39 residues pruned to eliminate duplicates Z: 12 7.696 1.540 0.740 0.417 0.727 0.636 CB 1.298 Z: 26 8.161 1.547 0.616 0.371 0.800 0.440 CB 0.937 11 residues pruned to eliminate duplicates Z: 31 15.926 1.874 0.475 0.439 0.900 0.433 CB 1.245 16 residues pruned to eliminate duplicates Z: 53 26.312 1.981 0.734 0.347 0.923 0.538 CA 1.359 53 residues pruned to eliminate duplicates Z: 18 17.259 1.947 0.796 0.451 0.941 0.529 CA 1.337 Z: 33 18.950 1.961 0.633 0.360 0.906 0.594 CA 1.343 34 residues pruned to eliminate duplicates Z: 17 12.263 1.943 0.293 0.415 1.000 0.562 CA 1.334 17 residues pruned to eliminate duplicates Z: 25 12.925 2.011 0.514 0.302 0.833 0.417 CA 1.297 17 residues pruned to eliminate duplicates Z: 67 24.372 1.839 0.647 0.388 0.879 0.576 CA 1.270 59 residues pruned to eliminate duplicates Z: 40 17.785 1.928 0.475 0.450 0.846 0.538 CA 1.246 25 residues pruned to eliminate duplicates Z: 19 16.759 1.934 0.522 0.415 0.944 0.667 CA 1.552 27 residues pruned to eliminate duplicates Z: 36 21.020 2.037 0.752 0.374 0.829 0.600 CA 1.374 27 residues pruned to eliminate duplicates Z: 8 14.589 2.130 0.882 0.608 1.000 0.857 CA 1.241 9 residues pruned to eliminate duplicates Z: 29 15.039 2.013 0.508 0.408 0.821 0.536 CA 1.256 29 residues pruned to eliminate duplicates Z: 39 22.643 2.061 0.615 0.418 0.842 0.579 CA 1.427 40 residues pruned to eliminate duplicates Z: 10 5.746 1.467 0.901 0.418 0.778 0.333 CB 0.962 Z: 28 18.979 2.053 0.610 0.375 0.889 0.593 CA 1.421 28 residues pruned to eliminate duplicates Z: 8 8.870 1.986 0.604 0.327 1.000 0.714 CA 1.272 8 residues pruned to eliminate duplicates Z: 29 12.327 1.935 0.407 0.276 0.893 0.357 CA 1.234 23 residues pruned to eliminate duplicates Z: 12 5.646 1.698 0.630 0.296 0.727 0.455 CB 1.062 12 residues pruned to eliminate duplicates Z: 40 17.455 1.951 0.431 0.407 0.897 0.462 CA 1.229 39 residues pruned to eliminate duplicates Z: 20 15.384 2.051 0.540 0.352 0.947 0.474 CB 1.383 20 residues pruned to eliminate duplicates Z: 8 5.079 1.630 0.785 0.274 0.857 0.143 CA 0.995 8 residues pruned to eliminate duplicates Z: 7 6.262 1.969 0.124 0.454 1.000 0.500 CB 1.210 7 residues pruned to eliminate duplicates Z: 8 6.389 1.849 0.243 0.587 1.000 0.714 CB 0.966 8 residues pruned to eliminate duplicates Z: 7 3.699 1.573 0.724 0.381 0.833 0.333 CB 0.759 Z: 11 9.080 1.821 0.502 0.523 0.900 0.500 CB 1.140 11 residues pruned to eliminate duplicates Z: 15 17.491 2.001 0.667 0.563 0.929 0.786 CB 1.420 15 residues pruned to eliminate duplicates Z: 22 14.026 1.862 0.614 0.495 0.810 0.667 CB 1.265 22 residues pruned to eliminate duplicates Z: 24 18.973 1.908 0.730 0.511 0.913 0.652 CB 1.298 24 residues pruned to eliminate duplicates Z: 7 5.662 1.879 0.270 0.395 1.000 0.667 CA 1.082 Z: 19 9.245 1.945 0.274 0.388 0.833 0.500 CA 1.188 19 residues pruned to eliminate duplicates Z: 10 2.621 1.631 0.331 0.258 0.556 0.444 CA 0.956 10 residues pruned to eliminate duplicates Z: 7 5.866 1.553 0.826 0.620 0.833 0.500 N 0.905 Z: 31 15.059 1.960 0.525 0.343 0.867 0.567 CB 1.259 31 residues pruned to eliminate duplicates Z: 50 23.823 1.960 0.527 0.348 0.918 0.469 CA 1.460 50 residues pruned to eliminate duplicates Z: 11 10.417 1.896 0.463 0.413 0.900 0.300 CB 1.446 9 residues pruned to eliminate duplicates Z: 18 15.115 2.005 0.524 0.407 0.824 0.588 CB 1.606 18 residues pruned to eliminate duplicates Z: 18 12.891 1.812 0.531 0.391 0.941 0.706 CA 1.345 18 residues pruned to eliminate duplicates Z: 23 11.414 1.860 0.541 0.345 0.773 0.500 CB 1.300 23 residues pruned to eliminate duplicates Z: 44 17.976 1.897 0.489 0.371 0.860 0.395 CA 1.295 24 residues pruned to eliminate duplicates Z: 8 7.022 1.567 0.583 0.574 1.000 0.714 CB 0.997 8 residues pruned to eliminate duplicates Z: 35 17.669 1.873 0.604 0.364 0.941 0.618 CA 1.241 35 residues pruned to eliminate duplicates Z: 52 26.511 1.963 0.511 0.401 0.941 0.588 CA 1.476 55 residues pruned to eliminate duplicates Z: 52 23.609 2.000 0.627 0.386 0.882 0.549 CA 1.300 52 residues pruned to eliminate duplicates Z: 16 11.708 1.908 0.361 0.382 0.867 0.533 CB 1.522 16 residues pruned to eliminate duplicates Z: 27 14.494 1.861 0.410 0.415 0.962 0.654 CB 1.231 26 residues pruned to eliminate duplicates Z: 25 13.965 2.095 0.419 0.427 0.875 0.667 CA 1.181 25 residues pruned to eliminate duplicates Z: 44 22.027 1.989 0.594 0.407 0.907 0.512 CA 1.289 44 residues pruned to eliminate duplicates Z: 40 17.422 1.956 0.446 0.431 0.846 0.590 CA 1.253 24 residues pruned to eliminate duplicates Z: 18 12.719 1.949 0.454 0.394 0.941 0.471 CB 1.294 18 residues pruned to eliminate duplicates Z: 11 6.860 1.786 0.713 0.249 0.800 0.400 CA 1.183 11 residues pruned to eliminate duplicates Z: 24 10.276 1.599 0.693 0.409 0.870 0.478 CB 1.002 23 residues pruned to eliminate duplicates Z: 10 3.951 1.486 0.733 0.465 0.889 0.556 CB 0.596 10 residues pruned to eliminate duplicates Z: 24 14.938 1.934 0.341 0.438 0.913 0.522 CA 1.402 24 residues pruned to eliminate duplicates Z: 7 10.463 2.038 0.529 0.509 0.833 0.667 CA 1.630 8 residues pruned to eliminate duplicates Z: 21 14.320 1.874 0.679 0.357 0.750 0.600 CA 1.583 24 residues pruned to eliminate duplicates Z: 20 9.396 1.821 0.410 0.425 0.842 0.474 CB 1.078 20 residues pruned to eliminate duplicates Z: 7 4.971 1.505 0.364 0.627 1.000 0.833 CA 0.877 7 residues pruned to eliminate duplicates Z: 7 2.629 1.382 0.445 0.431 0.667 0.333 N 0.867 Z: 35 16.324 1.888 0.631 0.379 0.853 0.471 CB 1.213 35 residues pruned to eliminate duplicates Z: 26 14.931 1.977 0.395 0.297 0.880 0.320 CA 1.544 23 residues pruned to eliminate duplicates Z: 20 13.469 1.881 0.733 0.307 0.895 0.579 CA 1.313 20 residues pruned to eliminate duplicates Z: 7 9.419 1.805 0.547 0.824 0.833 0.667 CA 1.248 7 residues pruned to eliminate duplicates Z: 41 18.822 1.995 0.534 0.341 0.875 0.525 CB 1.321 40 residues pruned to eliminate duplicates Z: 9 4.367 1.584 0.216 0.448 0.750 0.250 CB 1.127 Z: 36 22.753 2.059 0.611 0.444 0.914 0.514 CA 1.343 36 residues pruned to eliminate duplicates Z: 6 4.975 1.635 0.023 0.713 1.000 0.800 CA 1.097 6 residues pruned to eliminate duplicates Z: 35 17.395 1.915 0.637 0.365 0.853 0.441 CA 1.291 34 residues pruned to eliminate duplicates Z: 15 10.024 1.857 0.505 0.448 0.857 0.643 CB 1.180 15 residues pruned to eliminate duplicates Z: 31 17.113 1.873 0.636 0.390 0.867 0.433 CA 1.321 31 residues pruned to eliminate duplicates Z: 15 13.625 1.850 0.663 0.415 0.929 0.643 CA 1.393 15 residues pruned to eliminate duplicates Z: 15 7.369 1.772 0.254 0.502 1.000 0.714 CA 0.885 15 residues pruned to eliminate duplicates Z: 10 9.480 1.825 0.876 0.450 0.778 0.556 CA 1.250 10 residues pruned to eliminate duplicates Z: 25 7.619 1.796 0.206 0.393 0.875 0.583 CA 0.919 25 residues pruned to eliminate duplicates Z: 32 14.747 1.755 0.623 0.355 0.871 0.645 CA 1.249 32 residues pruned to eliminate duplicates Z: 14 8.122 1.858 0.724 0.170 0.769 0.462 CA 1.365 14 residues pruned to eliminate duplicates Z: 20 10.240 1.981 0.306 0.350 0.842 0.421 CA 1.269 27 residues pruned to eliminate duplicates Z: 20 10.704 1.879 0.425 0.464 0.842 0.526 CB 1.129 20 residues pruned to eliminate duplicates Z: 18 12.808 1.836 0.584 0.408 0.824 0.529 CB 1.429 16 residues pruned to eliminate duplicates Z: 16 8.917 1.857 0.162 0.370 0.933 0.600 CA 1.313 16 residues pruned to eliminate duplicates Z: 21 11.180 1.855 0.666 0.291 0.850 0.600 CA 1.203 21 residues pruned to eliminate duplicates Z: 11 4.258 1.584 0.169 0.334 0.800 0.300 CA 1.090 11 residues pruned to eliminate duplicates Z: 59 26.585 2.010 0.558 0.396 0.931 0.500 CA 1.336 59 residues pruned to eliminate duplicates Z: 7 2.951 1.521 0.325 0.463 0.667 0.500 CB 0.931 Z: 22 11.504 1.928 0.526 0.335 0.810 0.524 CA 1.262 22 residues pruned to eliminate duplicates Z: 7 6.599 1.767 0.210 0.664 1.000 0.500 CA 1.083 7 residues pruned to eliminate duplicates Z: 13 12.756 1.982 0.552 0.506 1.000 0.333 CA 1.190 13 residues pruned to eliminate duplicates Z: 7 10.815 1.896 0.759 0.597 1.000 0.833 CB 1.207 9 residues pruned to eliminate duplicates Z: 7 7.072 1.759 0.088 0.620 1.000 0.833 CA 1.346 Z: 6 3.023 1.340 0.353 0.653 0.800 0.800 N 0.808 Z: 14 9.271 1.621 0.342 0.414 1.000 0.692 N 1.292 14 residues pruned to eliminate duplicates Z: 10 4.527 1.580 0.072 0.304 1.000 0.556 CB 1.108 Z: 36 21.714 2.012 0.613 0.408 0.914 0.514 CB 1.363 36 residues pruned to eliminate duplicates Z: 23 16.079 2.034 0.567 0.428 0.864 0.727 CA 1.343 23 residues pruned to eliminate duplicates Z: 7 2.214 1.373 -0.074 0.513 0.833 0.500 CB 0.843 Z: 6 17.709 1.948 1.423 0.776 1.000 1.000 CB 1.315 Z: 10 10.131 2.004 0.389 0.510 1.000 0.667 CA 1.201 10 residues pruned to eliminate duplicates Z: 47 23.851 2.006 0.630 0.421 0.891 0.652 CA 1.310 48 residues pruned to eliminate duplicates Z: 19 13.070 1.910 0.551 0.379 0.944 0.611 CA 1.253 17 residues pruned to eliminate duplicates Z: 53 19.615 1.916 0.472 0.360 0.827 0.462 CB 1.357 44 residues pruned to eliminate duplicates Z: 39 19.977 1.964 0.531 0.338 0.921 0.526 CA 1.396 39 residues pruned to eliminate duplicates Z: 6 4.435 1.037 1.058 0.750 1.000 0.800 N 0.744 Z: 13 9.060 1.857 0.610 0.455 0.750 0.500 CA 1.221 13 residues pruned to eliminate duplicates Z: 48 18.657 1.916 0.535 0.344 0.851 0.511 CA 1.288 48 residues pruned to eliminate duplicates Z: 21 13.783 1.999 0.676 0.454 0.850 0.700 CA 1.134 21 residues pruned to eliminate duplicates Z: 10 6.823 1.973 0.111 0.351 0.889 0.444 CB 1.371 8 residues pruned to eliminate duplicates Z: 7 2.087 1.500 0.687 0.316 0.833 0.500 CB 0.495 Z: 6 2.377 1.583 0.430 0.355 0.600 0.200 CA 0.915 Z: 23 18.544 1.960 0.809 0.505 0.955 0.864 CA 1.162 23 residues pruned to eliminate duplicates Z: 41 22.405 1.991 0.704 0.403 0.900 0.525 CA 1.284 36 residues pruned to eliminate duplicates Z: 25 15.577 1.983 0.477 0.494 0.833 0.458 CA 1.311 25 residues pruned to eliminate duplicates Z: 9 4.420 1.660 -0.121 0.632 1.000 0.750 C 0.946 5 residues pruned to eliminate duplicates Z: 9 2.765 1.395 -0.165 0.494 0.875 0.750 CB 0.964 Z: 60 28.294 2.009 0.680 0.398 0.881 0.593 CA 1.379 60 residues pruned to eliminate duplicates Z: 8 5.097 1.520 0.410 0.546 1.000 0.571 CB 0.859 6 residues pruned to eliminate duplicates Z: 19 8.034 1.765 0.214 0.331 0.889 0.444 CB 1.197 19 residues pruned to eliminate duplicates Z: 7 4.141 1.807 0.234 0.218 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 8 2.297 1.493 0.368 0.369 0.571 0.571 N 0.856 Z: 18 6.877 1.778 0.504 0.178 0.706 0.353 CA 1.304 18 residues pruned to eliminate duplicates Z: 9 4.578 1.720 0.121 0.597 0.750 0.625 CB 1.020 Z: 33 19.345 1.905 0.731 0.410 0.875 0.562 CA 1.303 33 residues pruned to eliminate duplicates Z: 33 18.432 1.987 0.573 0.424 0.938 0.531 CB 1.203 33 residues pruned to eliminate duplicates Z: 19 13.481 1.784 0.947 0.446 0.833 0.611 CA 1.160 6 residues pruned to eliminate duplicates Z: 17 12.425 1.676 0.711 0.452 0.875 0.375 N 1.300 9 residues pruned to eliminate duplicates Z: 27 11.577 1.842 0.206 0.415 0.885 0.615 CB 1.263 20 residues pruned to eliminate duplicates Z: 23 10.068 1.973 0.409 0.284 0.909 0.409 CA 1.084 23 residues pruned to eliminate duplicates Z: 22 15.523 1.898 0.733 0.380 0.857 0.619 CA 1.365 22 residues pruned to eliminate duplicates Z: 11 7.386 1.755 0.625 0.402 0.700 0.400 CB 1.297 11 residues pruned to eliminate duplicates Z: 56 24.300 1.892 0.631 0.397 0.927 0.582 CA 1.276 56 residues pruned to eliminate duplicates Z: 8 6.534 1.736 0.360 0.599 0.714 0.714 CB 1.333 Z: 12 3.170 1.681 0.021 0.197 0.727 0.364 CB 1.099 12 residues pruned to eliminate duplicates Z: 30 13.258 1.836 0.588 0.363 0.862 0.517 CA 1.136 37 residues pruned to eliminate duplicates Z: 18 7.445 1.668 0.429 0.433 0.882 0.353 CB 0.920 18 residues pruned to eliminate duplicates Z: 10 8.377 1.886 0.500 0.505 0.889 0.667 CA 1.105 10 residues pruned to eliminate duplicates Z: 7 7.102 1.706 0.376 0.500 1.000 0.833 CB 1.236 7 residues pruned to eliminate duplicates Z: 33 15.527 1.936 0.534 0.417 0.875 0.438 CA 1.152 33 residues pruned to eliminate duplicates Z: 40 22.312 1.949 0.595 0.485 0.872 0.615 CA 1.338 40 residues pruned to eliminate duplicates Z: 9 9.723 1.811 0.583 0.472 0.875 0.750 CA 1.410 9 residues pruned to eliminate duplicates Z: 30 17.669 1.831 0.755 0.349 0.897 0.517 CA 1.342 30 residues pruned to eliminate duplicates Z: 6 2.666 1.353 0.191 0.426 1.000 0.800 CB 0.799 Z: 7 3.614 1.583 0.308 0.386 0.833 0.667 CA 0.965 7 residues pruned to eliminate duplicates Z: 9 5.798 1.591 0.347 0.404 0.875 0.375 CB 1.208 9 residues pruned to eliminate duplicates Z: 6 2.851 1.551 0.408 0.457 0.800 0.600 CA 0.763 Z: 6 3.601 1.656 -0.258 0.731 1.000 0.800 CB 1.064 Z: 17 5.212 1.323 0.381 0.394 0.812 0.688 CA 0.981 15 residues pruned to eliminate duplicates Z: 8 2.992 1.624 0.220 0.362 0.714 0.429 N 0.927 Z: 7 2.396 1.602 -0.285 0.659 0.833 0.667 CB 0.884 Z: 9 3.925 1.766 0.607 0.184 0.750 0.375 CB 0.953 9 residues pruned to eliminate duplicates Z: 55 25.074 2.015 0.639 0.386 0.889 0.481 CA 1.312 33 residues pruned to eliminate duplicates Z: 24 17.118 1.847 0.510 0.535 0.913 0.652 CB 1.353 24 residues pruned to eliminate duplicates Z: 16 13.496 1.865 0.554 0.531 0.933 0.667 CB 1.250 22 residues pruned to eliminate duplicates Z: 7 5.710 1.813 0.539 0.391 0.833 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 6 6.439 1.693 0.665 0.671 1.000 1.000 CB 0.872 Z: 33 20.023 1.832 0.782 0.416 0.875 0.531 CA 1.353 33 residues pruned to eliminate duplicates Z: 24 8.732 1.776 0.356 0.280 0.870 0.609 CB 1.115 24 residues pruned to eliminate duplicates Z: 18 9.336 1.729 0.239 0.444 1.000 0.529 CA 1.120 18 residues pruned to eliminate duplicates Z: 26 16.096 1.981 0.600 0.415 0.840 0.560 CA 1.321 26 residues pruned to eliminate duplicates Z: 15 10.973 1.926 0.308 0.474 0.786 0.500 CA 1.521 15 residues pruned to eliminate duplicates Z: 13 6.252 1.919 0.322 0.310 0.667 0.500 CB 1.317 13 residues pruned to eliminate duplicates Z: 7 5.535 1.822 0.618 0.412 0.833 0.333 CB 1.008 8 residues pruned to eliminate duplicates Z: 30 14.790 1.933 0.394 0.349 0.862 0.414 CB 1.393 30 residues pruned to eliminate duplicates Z: 8 3.864 1.592 0.518 0.310 0.714 0.571 CB 1.045 Z: 9 7.674 2.027 0.374 0.291 0.875 0.500 CA 1.408 9 residues pruned to eliminate duplicates Z: 10 3.854 1.486 -0.119 0.600 0.889 0.667 N 1.003 10 residues pruned to eliminate duplicates Z: 8 2.294 1.433 0.070 0.220 0.857 0.714 CB 0.917 8 residues pruned to eliminate duplicates Z: 8 4.258 1.648 -0.113 0.598 1.000 0.714 CB 1.002 Z: 6 5.278 1.663 0.850 0.593 0.800 0.600 CB 0.877 Z: 17 8.606 1.708 0.529 0.316 0.812 0.312 CB 1.243 16 residues pruned to eliminate duplicates Z: 22 15.312 1.984 0.526 0.362 1.000 0.619 CB 1.280 22 residues pruned to eliminate duplicates Z: 38 16.103 1.955 0.603 0.297 0.811 0.486 CA 1.308 40 residues pruned to eliminate duplicates Z: 7 3.520 1.601 0.150 0.352 0.833 0.500 N 1.099 Z: 11 9.591 1.639 0.568 0.576 0.900 0.600 CA 1.219 11 residues pruned to eliminate duplicates Z: 13 6.446 1.452 0.304 0.545 0.917 0.583 CB 1.026 9 residues pruned to eliminate duplicates Z: 27 11.820 1.795 0.487 0.406 0.885 0.462 CB 1.083 21 residues pruned to eliminate duplicates Z: 6 3.499 1.378 0.684 0.408 0.800 0.600 CB 0.928 Z: 25 11.461 1.802 0.458 0.336 0.875 0.500 CA 1.217 25 residues pruned to eliminate duplicates Z: 10 4.131 1.681 0.562 0.393 0.778 0.333 CB 0.755 Z: 24 9.203 1.791 0.374 0.364 0.696 0.609 CB 1.298 24 residues pruned to eliminate duplicates Z: 10 10.219 1.933 0.778 0.444 0.889 0.778 CA 1.180 10 residues pruned to eliminate duplicates Z: 7 2.304 1.269 0.419 0.243 0.667 0.167 N 1.056 Z: 9 6.993 1.694 0.518 0.493 0.875 0.625 CA 1.107 10 residues pruned to eliminate duplicates Z: 13 8.533 1.707 0.480 0.408 0.917 0.500 CB 1.170 13 residues pruned to eliminate duplicates Z: 6 2.429 1.308 0.282 0.427 0.800 0.600 O 0.873 6 residues pruned to eliminate duplicates Z: 7 3.106 1.389 0.193 0.448 0.833 0.500 CB 0.969 Z: 26 11.527 1.861 0.508 0.344 0.840 0.440 CA 1.159 26 residues pruned to eliminate duplicates Z: 12 11.182 1.699 0.486 0.438 1.000 0.545 N 1.424 10 residues pruned to eliminate duplicates Z: 17 11.760 1.858 0.671 0.371 0.938 0.625 CA 1.160 17 residues pruned to eliminate duplicates Z: 15 9.146 1.623 0.277 0.569 1.000 0.929 CA 1.103 22 residues pruned to eliminate duplicates Z: 12 6.840 1.863 0.021 0.367 1.000 0.545 CA 1.251 12 residues pruned to eliminate duplicates Z: 6 3.781 1.612 0.290 0.482 0.800 0.600 CB 1.036 Z: 40 23.417 1.948 0.696 0.428 0.872 0.667 CA 1.403 40 residues pruned to eliminate duplicates Z: 38 16.616 1.964 0.498 0.425 0.865 0.486 CA 1.161 38 residues pruned to eliminate duplicates Z: 21 10.622 1.832 0.352 0.512 0.800 0.600 CA 1.184 21 residues pruned to eliminate duplicates Z: 6 3.074 1.560 -0.257 0.707 1.000 0.800 CB 0.982 Z: 42 21.060 1.880 0.633 0.407 0.927 0.537 CA 1.274 42 residues pruned to eliminate duplicates Z: 34 16.076 1.900 0.623 0.384 0.788 0.455 CA 1.303 34 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.651 1.890 0.122 0.873 1.000 0.800 CA 1.175 6 residues pruned to eliminate duplicates Z: 10 6.584 1.837 0.470 0.325 0.778 0.556 CB 1.266 10 residues pruned to eliminate duplicates Z: 38 14.586 1.858 0.460 0.396 0.838 0.486 CB 1.178 39 residues pruned to eliminate duplicates Z: 6 3.425 2.022 0.222 0.265 0.600 0.400 CA 1.350 6 residues pruned to eliminate duplicates Z: 24 12.931 1.906 0.294 0.411 0.913 0.609 CB 1.314 24 residues pruned to eliminate duplicates Z: 11 4.183 1.851 -0.089 0.247 0.800 0.400 CB 1.313 11 residues pruned to eliminate duplicates Z: 25 14.155 1.875 0.453 0.406 0.875 0.458 CA 1.338 25 residues pruned to eliminate duplicates Z: 11 5.883 1.879 0.349 0.388 0.700 0.500 CB 1.180 11 residues pruned to eliminate duplicates Z: 23 13.473 1.855 0.564 0.374 0.864 0.500 CA 1.312 23 residues pruned to eliminate duplicates Z: 13 9.653 1.838 0.424 0.435 0.917 0.667 CA 1.242 13 residues pruned to eliminate duplicates Z: 23 12.140 1.864 0.395 0.312 0.909 0.636 CB 1.348 23 residues pruned to eliminate duplicates Z: 21 10.482 1.934 0.414 0.351 0.750 0.350 CA 1.344 21 residues pruned to eliminate duplicates Z: 29 15.048 1.843 0.425 0.391 0.929 0.571 CB 1.309 29 residues pruned to eliminate duplicates Z: 7 2.929 1.324 0.225 0.429 1.000 0.333 CA 0.794 Z: 7 4.216 1.981 0.310 0.379 0.667 0.333 CA 1.132 7 residues pruned to eliminate duplicates Z: 8 6.893 2.074 0.064 0.394 0.857 0.571 CA 1.540 8 residues pruned to eliminate duplicates Z: 11 7.073 1.948 0.241 0.250 0.900 0.600 CA 1.371 11 residues pruned to eliminate duplicates Z: 12 7.456 1.948 0.450 0.350 0.818 0.727 CA 1.144 12 residues pruned to eliminate duplicates Z: 7 7.544 1.885 0.669 0.376 0.833 0.667 CA 1.341 7 residues pruned to eliminate duplicates Z: 14 10.639 1.977 0.279 0.312 0.923 0.538 CA 1.556 14 residues pruned to eliminate duplicates Z: 28 17.106 1.968 0.644 0.247 0.889 0.481 CA 1.533 28 residues pruned to eliminate duplicates Z: 60 18.861 1.953 0.264 0.318 0.847 0.475 CA 1.434 60 residues pruned to eliminate duplicates Z: 62 23.735 1.926 0.500 0.322 0.934 0.508 CA 1.369 62 residues pruned to eliminate duplicates Z: 15 11.292 2.002 0.330 0.389 0.929 0.571 N 1.373 15 residues pruned to eliminate duplicates Z: 33 20.429 2.015 0.626 0.360 0.875 0.469 CA 1.464 33 residues pruned to eliminate duplicates Z: 71 24.546 1.928 0.510 0.354 0.886 0.586 CA 1.332 71 residues pruned to eliminate duplicates Z: 72 26.111 1.970 0.526 0.344 0.901 0.549 CA 1.356 72 residues pruned to eliminate duplicates Z: 29 21.238 1.960 0.598 0.417 0.929 0.536 CB 1.505 29 residues pruned to eliminate duplicates Z: 35 19.864 1.986 0.672 0.350 0.853 0.529 CA 1.416 35 residues pruned to eliminate duplicates Z: 22 14.560 1.960 0.478 0.319 0.905 0.476 CA 1.481 22 residues pruned to eliminate duplicates Z: 22 16.294 1.996 0.588 0.364 0.857 0.619 CA 1.515 22 residues pruned to eliminate duplicates Z: 25 17.500 1.982 0.621 0.346 0.917 0.458 N 1.433 25 residues pruned to eliminate duplicates Z: 23 20.593 2.037 0.691 0.491 0.909 0.682 CA 1.415 23 residues pruned to eliminate duplicates Z: 57 23.336 1.967 0.475 0.327 0.893 0.518 CA 1.456 57 residues pruned to eliminate duplicates Z: 55 26.264 1.990 0.572 0.349 0.944 0.537 CA 1.426 55 residues pruned to eliminate duplicates Z: 53 25.211 2.032 0.518 0.339 0.904 0.635 CA 1.494 53 residues pruned to eliminate duplicates Z: 66 26.910 1.955 0.568 0.371 0.892 0.538 CB 1.402 66 residues pruned to eliminate duplicates Z: 36 24.265 1.977 0.770 0.400 0.857 0.543 CA 1.519 36 residues pruned to eliminate duplicates Z: 54 23.766 1.994 0.496 0.336 0.906 0.509 CA 1.445 54 residues pruned to eliminate duplicates Z: 42 20.424 1.993 0.523 0.368 0.829 0.488 CA 1.460 42 residues pruned to eliminate duplicates Z: 30 14.038 1.957 0.519 0.331 0.828 0.586 CA 1.276 30 residues pruned to eliminate duplicates Z: 19 12.096 1.888 0.628 0.399 0.833 0.444 CA 1.238 19 residues pruned to eliminate duplicates Z: 35 20.312 1.976 0.639 0.396 0.824 0.559 CA 1.458 35 residues pruned to eliminate duplicates Z: 47 24.251 2.017 0.574 0.369 0.891 0.565 CA 1.453 47 residues pruned to eliminate duplicates Z: 40 18.756 1.953 0.527 0.364 0.897 0.564 CA 1.299 40 residues pruned to eliminate duplicates Z: 41 20.924 1.975 0.545 0.394 0.925 0.525 CA 1.311 41 residues pruned to eliminate duplicates Z: 58 23.742 1.992 0.497 0.330 0.912 0.596 CA 1.392 58 residues pruned to eliminate duplicates Z: 57 21.623 1.938 0.443 0.350 0.893 0.446 CA 1.361 57 residues pruned to eliminate duplicates Z: 41 17.564 1.921 0.471 0.400 0.875 0.500 CB 1.248 41 residues pruned to eliminate duplicates Z: 29 9.605 1.867 0.495 0.226 0.786 0.500 CA 1.140 29 residues pruned to eliminate duplicates Z: 25 10.151 1.954 0.278 0.297 0.875 0.542 CA 1.190 25 residues pruned to eliminate duplicates Z: 57 23.588 1.976 0.555 0.348 0.857 0.518 CA 1.411 57 residues pruned to eliminate duplicates Z: 30 14.247 1.908 0.435 0.353 0.862 0.345 CB 1.314 30 residues pruned to eliminate duplicates Z: 24 14.924 1.940 0.454 0.419 0.913 0.652 CA 1.315 24 residues pruned to eliminate duplicates Z: 19 12.879 2.015 0.251 0.403 0.944 0.500 CA 1.412 19 residues pruned to eliminate duplicates Z: 35 16.524 1.941 0.542 0.362 0.853 0.588 CA 1.287 35 residues pruned to eliminate duplicates Z: 54 24.217 1.969 0.527 0.357 0.925 0.566 CB 1.396 54 residues pruned to eliminate duplicates Z: 18 14.025 1.954 0.579 0.332 0.941 0.647 CA 1.407 18 residues pruned to eliminate duplicates Z: 30 19.674 1.944 0.578 0.431 0.966 0.483 CB 1.325 30 residues pruned to eliminate duplicates Z: 21 10.211 1.875 0.478 0.243 0.850 0.400 CB 1.305 21 residues pruned to eliminate duplicates Z: 14 10.148 1.855 0.419 0.327 0.923 0.462 CB 1.401 14 residues pruned to eliminate duplicates Z: 14 9.678 1.770 0.621 0.383 0.846 0.538 CA 1.252 14 residues pruned to eliminate duplicates Z: 18 12.020 1.873 0.620 0.412 0.882 0.588 CB 1.194 18 residues pruned to eliminate duplicates Z: 17 11.113 1.893 0.403 0.455 0.938 0.625 CA 1.169 17 residues pruned to eliminate duplicates Z: 15 14.658 1.953 0.857 0.521 0.929 0.571 CB 1.139 15 residues pruned to eliminate duplicates Z: 79 29.957 1.976 0.647 0.393 0.885 0.526 CA 1.319 79 residues pruned to eliminate duplicates Z: 20 10.880 1.965 0.721 0.323 0.842 0.579 CA 1.065 20 residues pruned to eliminate duplicates Z: 67 27.456 1.947 0.637 0.388 0.864 0.576 CA 1.382 67 residues pruned to eliminate duplicates Z: 18 12.621 1.788 0.897 0.503 0.824 0.647 CA 1.093 18 residues pruned to eliminate duplicates Z: 15 10.913 1.897 0.534 0.472 0.929 0.571 CB 1.110 15 residues pruned to eliminate duplicates Z: 16 10.957 1.950 0.625 0.496 0.867 0.667 CA 1.034 16 residues pruned to eliminate duplicates Z: 57 22.862 1.970 0.593 0.381 0.821 0.554 CA 1.345 57 residues pruned to eliminate duplicates Z: 25 15.832 1.957 0.643 0.447 0.875 0.625 CB 1.213 25 residues pruned to eliminate duplicates Z: 8 9.366 1.663 1.036 0.655 1.000 0.714 CA 0.905 8 residues pruned to eliminate duplicates Z: 16 10.148 1.894 0.597 0.485 0.867 0.600 CA 1.015 16 residues pruned to eliminate duplicates Z: 17 13.247 1.837 0.801 0.475 0.938 0.625 CB 1.096 17 residues pruned to eliminate duplicates Z: 19 12.860 1.855 0.759 0.483 0.889 0.556 CB 1.064 19 residues pruned to eliminate duplicates Z: 40 22.069 2.016 0.674 0.381 0.872 0.513 CA 1.364 40 residues pruned to eliminate duplicates Z: 43 21.397 1.994 0.595 0.387 0.833 0.595 CB 1.405 43 residues pruned to eliminate duplicates Z: 10 10.348 2.015 0.721 0.382 0.889 0.333 CB 1.270 10 residues pruned to eliminate duplicates Z: 9 10.389 1.897 0.626 0.442 1.000 0.625 CB 1.265 9 residues pruned to eliminate duplicates Z: 17 10.000 1.856 0.501 0.503 0.812 0.562 CB 1.101 17 residues pruned to eliminate duplicates Z: 8 11.255 2.014 0.481 0.561 1.000 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 28 19.284 2.041 0.583 0.465 0.889 0.704 CA 1.339 28 residues pruned to eliminate duplicates Z: 38 21.999 2.027 0.531 0.432 0.892 0.541 CA 1.402 38 residues pruned to eliminate duplicates Z: 34 19.965 2.099 0.688 0.366 0.818 0.636 CA 1.384 34 residues pruned to eliminate duplicates Z: 36 23.836 2.057 0.824 0.424 0.886 0.571 CA 1.311 36 residues pruned to eliminate duplicates Z: 30 21.209 2.095 0.697 0.401 0.897 0.448 CA 1.371 30 residues pruned to eliminate duplicates Z: 39 22.024 2.059 0.566 0.402 0.842 0.605 CA 1.459 39 residues pruned to eliminate duplicates Z: 40 23.360 2.028 0.692 0.404 0.897 0.538 CA 1.343 40 residues pruned to eliminate duplicates Z: 18 12.868 2.011 0.781 0.378 0.824 0.529 CA 1.205 18 residues pruned to eliminate duplicates Z: 13 9.047 1.916 0.526 0.444 0.917 0.500 CA 1.033 13 residues pruned to eliminate duplicates Z: 38 17.701 1.955 0.467 0.395 0.865 0.568 CA 1.311 38 residues pruned to eliminate duplicates Z: 29 19.533 2.079 0.771 0.391 0.821 0.607 CA 1.370 29 residues pruned to eliminate duplicates Z: 31 22.511 2.074 0.661 0.475 0.867 0.700 CA 1.413 31 residues pruned to eliminate duplicates Z: 37 24.743 2.112 0.619 0.427 0.889 0.667 CA 1.464 37 residues pruned to eliminate duplicates Z: 26 21.786 2.136 0.833 0.438 0.880 0.720 CA 1.348 26 residues pruned to eliminate duplicates Z: 38 23.283 2.067 0.709 0.417 0.892 0.703 CA 1.325 38 residues pruned to eliminate duplicates Z: 20 17.597 2.018 0.607 0.412 0.947 0.684 CB 1.440 20 residues pruned to eliminate duplicates Z: 30 22.637 2.062 0.686 0.390 0.897 0.621 CB 1.515 30 residues pruned to eliminate duplicates Z: 41 21.514 2.009 0.566 0.419 0.850 0.625 CA 1.384 41 residues pruned to eliminate duplicates Z: 27 17.550 2.097 0.632 0.414 0.846 0.577 CA 1.301 27 residues pruned to eliminate duplicates Z: 40 26.632 2.056 0.685 0.422 0.923 0.667 CA 1.446 42 residues pruned to eliminate duplicates Z: 8 2.972 1.816 0.184 0.265 0.714 0.571 CA 0.956 8 residues pruned to eliminate duplicates Z: 36 20.051 1.998 0.752 0.322 0.886 0.543 CA 1.330 36 residues pruned to eliminate duplicates Z: 30 15.133 1.961 0.826 0.326 0.759 0.448 CA 1.252 30 residues pruned to eliminate duplicates Z: 19 15.003 2.005 0.730 0.448 0.944 0.556 CA 1.139 19 residues pruned to eliminate duplicates Z: 53 23.481 1.986 0.751 0.364 0.846 0.558 CA 1.281 53 residues pruned to eliminate duplicates Z: 41 19.988 2.003 0.499 0.414 0.825 0.475 CA 1.396 41 residues pruned to eliminate duplicates Z: 7 4.484 1.715 0.321 0.614 0.667 0.500 CA 1.088 7 residues pruned to eliminate duplicates Z: 26 12.014 1.812 0.474 0.396 0.800 0.520 CA 1.255 26 residues pruned to eliminate duplicates Z: 23 17.445 1.988 0.589 0.429 0.864 0.455 CA 1.468 23 residues pruned to eliminate duplicates Z: 25 17.725 1.976 0.746 0.406 0.875 0.583 CA 1.323 25 residues pruned to eliminate duplicates Z: 13 8.939 1.956 0.405 0.405 0.833 0.250 CA 1.246 13 residues pruned to eliminate duplicates Z: 15 13.341 2.044 0.729 0.522 0.857 0.500 CA 1.152 15 residues pruned to eliminate duplicates Z: 29 16.991 2.067 0.631 0.381 0.857 0.571 CA 1.261 29 residues pruned to eliminate duplicates Z: 21 15.105 2.005 0.542 0.419 0.850 0.350 CA 1.399 21 residues pruned to eliminate duplicates Z: 21 15.467 2.004 0.646 0.379 0.900 0.550 CA 1.325 21 residues pruned to eliminate duplicates Z: 25 17.962 1.962 0.857 0.505 0.750 0.583 CA 1.336 25 residues pruned to eliminate duplicates Z: 20 18.120 2.006 0.725 0.398 0.947 0.526 CA 1.412 20 residues pruned to eliminate duplicates Z: 31 23.808 2.078 0.566 0.488 0.967 0.700 CA 1.399 35 residues pruned to eliminate duplicates Z: 6 5.835 1.539 1.041 0.413 1.000 0.400 CA 0.911 6 residues pruned to eliminate duplicates Z: 23 15.568 1.914 0.747 0.334 0.864 0.409 CA 1.378 23 residues pruned to eliminate duplicates Z: 18 12.492 1.943 0.416 0.437 1.000 0.647 CA 1.174 18 residues pruned to eliminate duplicates Z: 34 17.496 2.043 0.492 0.421 0.879 0.485 CA 1.234 34 residues pruned to eliminate duplicates Z: 40 18.053 1.868 0.625 0.379 0.897 0.513 CA 1.207 40 residues pruned to eliminate duplicates Z: 37 18.573 1.976 0.543 0.414 0.944 0.556 CA 1.176 37 residues pruned to eliminate duplicates Z: 39 18.944 1.993 0.502 0.421 0.895 0.526 CA 1.245 39 residues pruned to eliminate duplicates Z: 15 9.280 1.928 0.355 0.474 0.857 0.500 CA 1.137 15 residues pruned to eliminate duplicates Z: 17 10.340 1.797 0.426 0.491 0.938 0.688 CA 1.086 13 residues pruned to eliminate duplicates Z: 7 9.183 1.652 0.738 0.438 1.000 0.500 CA 1.391 7 residues pruned to eliminate duplicates Z: 25 15.038 1.981 0.371 0.452 1.000 0.583 CA 1.187 25 residues pruned to eliminate duplicates Z: 13 7.162 1.987 0.131 0.454 0.917 0.750 CA 1.051 13 residues pruned to eliminate duplicates Z: 13 8.708 2.022 0.110 0.543 0.917 0.750 CA 1.172 13 residues pruned to eliminate duplicates Z: 32 15.350 2.009 0.543 0.437 0.871 0.581 CA 1.089 32 residues pruned to eliminate duplicates Z: 12 11.800 1.961 0.656 0.370 0.909 0.545 CA 1.385 12 residues pruned to eliminate duplicates Z: 13 9.551 1.886 0.683 0.372 0.917 0.250 CA 1.088 13 residues pruned to eliminate duplicates Z: 28 11.760 1.937 0.385 0.326 0.852 0.556 CA 1.199 28 residues pruned to eliminate duplicates Z: 28 13.616 1.924 0.404 0.323 0.889 0.444 CA 1.325 28 residues pruned to eliminate duplicates Z: 66 24.241 1.961 0.525 0.372 0.923 0.523 CA 1.249 66 residues pruned to eliminate duplicates Z: 26 13.448 1.986 0.391 0.358 0.840 0.560 CA 1.350 26 residues pruned to eliminate duplicates Z: 33 17.366 1.937 0.607 0.346 0.969 0.500 CA 1.204 33 residues pruned to eliminate duplicates Z: 12 10.530 2.034 0.761 0.344 0.818 0.364 CA 1.284 12 residues pruned to eliminate duplicates Z: 37 15.195 1.973 0.658 0.359 0.806 0.444 CA 1.119 37 residues pruned to eliminate duplicates Z: 26 15.077 2.070 0.428 0.342 0.920 0.560 CA 1.317 26 residues pruned to eliminate duplicates Z: 25 13.492 2.033 0.500 0.338 0.917 0.542 CA 1.175 25 residues pruned to eliminate duplicates Z: 25 18.125 2.079 0.593 0.357 0.958 0.625 CA 1.361 25 residues pruned to eliminate duplicates Z: 27 14.275 1.937 0.418 0.295 0.923 0.423 CA 1.390 27 residues pruned to eliminate duplicates Z: 26 12.134 2.042 0.308 0.302 0.880 0.600 CA 1.286 26 residues pruned to eliminate duplicates Z: 28 13.131 1.973 0.392 0.295 0.889 0.556 CA 1.303 28 residues pruned to eliminate duplicates Z: 25 14.285 2.031 0.366 0.348 0.958 0.625 CA 1.294 25 residues pruned to eliminate duplicates Z: 32 16.461 2.007 0.635 0.328 0.903 0.548 CA 1.205 32 residues pruned to eliminate duplicates Z: 18 8.315 1.990 0.363 0.255 0.765 0.353 CA 1.287 18 residues pruned to eliminate duplicates Z: 26 13.141 2.045 0.394 0.286 0.880 0.440 CA 1.333 26 residues pruned to eliminate duplicates Z: 38 15.640 1.918 0.552 0.305 0.838 0.459 CA 1.279 38 residues pruned to eliminate duplicates Z: 19 11.165 1.968 0.650 0.273 0.889 0.333 CA 1.179 19 residues pruned to eliminate duplicates Z: 27 14.780 1.993 0.528 0.315 0.923 0.538 CA 1.266 27 residues pruned to eliminate duplicates Z: 17 7.141 1.980 0.345 0.243 0.688 0.438 CA 1.313 17 residues pruned to eliminate duplicates Z: 36 18.914 1.962 0.598 0.377 0.943 0.600 CA 1.234 36 residues pruned to eliminate duplicates Z: 36 17.325 1.976 0.626 0.334 0.857 0.543 CA 1.276 36 residues pruned to eliminate duplicates Z: 30 16.698 1.952 0.587 0.343 0.966 0.586 CA 1.229 30 residues pruned to eliminate duplicates Z: 20 9.771 1.887 0.577 0.266 0.895 0.421 CA 1.099 20 residues pruned to eliminate duplicates Z: 39 19.577 1.906 0.736 0.407 0.895 0.526 CA 1.183 39 residues pruned to eliminate duplicates Z: 6 2.703 1.444 0.508 0.313 0.800 0.800 CA 0.854 6 residues pruned to eliminate duplicates Z: 13 6.502 1.742 0.792 0.321 0.750 0.667 CA 0.976 13 residues pruned to eliminate duplicates Z: 15 13.753 2.033 0.786 0.463 0.929 0.571 CA 1.132 15 residues pruned to eliminate duplicates Z: 39 18.996 1.902 0.658 0.381 0.868 0.526 CA 1.277 39 residues pruned to eliminate duplicates Z: 13 12.005 2.096 0.624 0.429 0.917 0.667 CA 1.196 13 residues pruned to eliminate duplicates Z: 17 12.520 1.929 0.726 0.476 0.938 0.562 CA 1.028 17 residues pruned to eliminate duplicates Z: 23 14.198 1.881 0.655 0.406 0.864 0.636 CA 1.242 23 residues pruned to eliminate duplicates Z: 15 13.809 2.017 0.624 0.501 0.929 0.429 CA 1.212 15 residues pruned to eliminate duplicates Z: 24 14.830 1.850 0.579 0.487 0.870 0.478 CA 1.233 24 residues pruned to eliminate duplicates Z: 53 21.322 1.884 0.523 0.354 0.885 0.442 CA 1.364 54 residues pruned to eliminate duplicates Z: 7 3.580 1.426 0.459 0.488 0.667 0.500 CB 1.067 7 residues pruned to eliminate duplicates Z: 37 17.213 1.911 0.517 0.396 0.889 0.444 CA 1.242 37 residues pruned to eliminate duplicates Z: 7 7.956 1.608 0.743 0.545 1.000 0.667 CA 1.109 7 residues pruned to eliminate duplicates Z: 6 6.698 1.412 0.592 0.779 1.000 0.800 CB 1.042 6 residues pruned to eliminate duplicates Z: 24 13.789 1.823 0.429 0.504 1.000 0.609 CA 1.099 24 residues pruned to eliminate duplicates Z: 37 15.640 1.793 0.549 0.403 0.806 0.583 CA 1.291 37 residues pruned to eliminate duplicates Z: 11 9.491 1.602 0.461 0.526 1.000 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 21 10.450 1.747 0.637 0.324 0.850 0.650 CA 1.166 21 residues pruned to eliminate duplicates Z: 56 23.688 1.960 0.665 0.354 0.909 0.618 CA 1.260 56 residues pruned to eliminate duplicates Z: 57 23.964 1.928 0.706 0.358 0.875 0.571 CA 1.297 57 residues pruned to eliminate duplicates Z: 22 16.246 1.908 0.620 0.417 0.905 0.571 CA 1.382 22 residues pruned to eliminate duplicates Z: 57 22.923 1.942 0.679 0.322 0.875 0.589 CA 1.307 57 residues pruned to eliminate duplicates Z: 39 19.822 1.932 0.587 0.411 0.895 0.500 CA 1.286 39 residues pruned to eliminate duplicates Z: 18 11.781 1.874 0.587 0.280 0.882 0.706 CA 1.397 18 residues pruned to eliminate duplicates Z: 24 12.519 1.800 0.355 0.382 0.913 0.435 CB 1.329 24 residues pruned to eliminate duplicates Z: 19 9.305 1.786 0.537 0.265 0.833 0.611 CA 1.253 19 residues pruned to eliminate duplicates Z: 22 13.446 1.768 0.509 0.457 0.905 0.667 CA 1.271 22 residues pruned to eliminate duplicates Z: 65 25.389 1.939 0.497 0.407 0.953 0.625 CA 1.265 65 residues pruned to eliminate duplicates Z: 18 13.816 1.911 0.419 0.477 1.000 0.765 CA 1.264 18 residues pruned to eliminate duplicates Z: 16 9.181 1.781 0.480 0.415 0.867 0.333 CA 1.134 16 residues pruned to eliminate duplicates Z: 20 11.738 1.794 0.564 0.389 0.842 0.526 CA 1.282 20 residues pruned to eliminate duplicates Z: 22 15.151 1.907 0.594 0.401 0.857 0.667 CA 1.409 22 residues pruned to eliminate duplicates Z: 7 6.517 1.701 0.338 0.591 0.833 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 22 16.467 1.842 0.622 0.465 0.952 0.619 CA 1.310 22 residues pruned to eliminate duplicates Z: 15 11.574 1.870 0.518 0.543 0.857 0.643 CA 1.219 15 residues pruned to eliminate duplicates Z: 21 9.296 1.673 0.564 0.385 0.800 0.450 CB 1.122 21 residues pruned to eliminate duplicates Z: 33 16.965 1.942 0.492 0.346 0.938 0.312 CA 1.305 33 residues pruned to eliminate duplicates Z: 33 19.028 1.995 0.570 0.360 0.906 0.531 CA 1.377 33 residues pruned to eliminate duplicates Z: 31 18.949 2.013 0.601 0.402 0.900 0.533 CA 1.322 31 residues pruned to eliminate duplicates Z: 35 19.574 1.950 0.760 0.376 0.853 0.412 CA 1.309 35 residues pruned to eliminate duplicates Z: 33 17.937 1.961 0.629 0.365 0.875 0.531 CB 1.311 33 residues pruned to eliminate duplicates Z: 34 18.025 1.929 0.659 0.376 0.848 0.424 CA 1.319 34 residues pruned to eliminate duplicates Z: 32 17.785 2.004 0.596 0.407 0.806 0.516 CA 1.365 32 residues pruned to eliminate duplicates Z: 26 13.677 1.945 0.550 0.445 0.760 0.480 CA 1.264 26 residues pruned to eliminate duplicates Z: 34 19.116 1.955 0.634 0.411 0.848 0.455 CA 1.348 34 residues pruned to eliminate duplicates Z: 35 18.343 1.967 0.623 0.403 0.794 0.559 CA 1.374 35 residues pruned to eliminate duplicates Z: 33 18.375 1.980 0.560 0.415 0.875 0.500 CA 1.313 33 residues pruned to eliminate duplicates Z: 20 13.388 1.973 0.617 0.457 0.842 0.737 CA 1.195 20 residues pruned to eliminate duplicates Z: 27 14.364 1.828 0.687 0.406 0.885 0.500 CA 1.141 27 residues pruned to eliminate duplicates Z: 32 19.288 1.983 0.734 0.411 0.903 0.452 CA 1.225 32 residues pruned to eliminate duplicates Z: 33 19.666 1.962 0.618 0.381 0.938 0.531 CA 1.327 33 residues pruned to eliminate duplicates Z: 55 24.124 1.934 0.562 0.398 0.870 0.481 CA 1.391 55 residues pruned to eliminate duplicates Z: 32 19.486 2.011 0.572 0.409 0.903 0.516 CA 1.348 32 residues pruned to eliminate duplicates Z: 32 19.302 1.894 0.843 0.348 0.871 0.419 CA 1.345 32 residues pruned to eliminate duplicates Z: 32 17.605 1.995 0.713 0.390 0.806 0.452 CA 1.289 32 residues pruned to eliminate duplicates Z: 30 21.051 2.039 0.754 0.422 0.862 0.414 CA 1.375 30 residues pruned to eliminate duplicates Z: 15 13.947 2.033 0.804 0.369 0.857 0.286 CA 1.365 15 residues pruned to eliminate duplicates Z: 32 20.033 1.991 0.851 0.390 0.806 0.516 CA 1.359 32 residues pruned to eliminate duplicates Z: 31 18.724 2.015 0.687 0.353 0.900 0.400 CA 1.310 31 residues pruned to eliminate duplicates Z: 32 16.469 1.994 0.572 0.347 0.839 0.484 CA 1.328 32 residues pruned to eliminate duplicates Z: 13 12.527 2.111 0.601 0.338 0.917 0.417 CA 1.393 13 residues pruned to eliminate duplicates Z: 30 15.613 1.859 0.735 0.384 0.828 0.586 CA 1.229 30 residues pruned to eliminate duplicates Z: 30 16.887 2.028 0.636 0.338 0.862 0.483 CA 1.308 30 residues pruned to eliminate duplicates Z: 24 16.051 1.985 0.626 0.397 0.870 0.565 CB 1.329 24 residues pruned to eliminate duplicates Z: 15 15.151 1.998 0.780 0.346 0.929 0.429 CB 1.450 15 residues pruned to eliminate duplicates Z: 32 20.537 2.020 0.531 0.423 0.903 0.484 CA 1.431 32 residues pruned to eliminate duplicates Z: 6 3.243 1.612 0.360 0.425 0.600 0.000 O 1.192 Z: 6 4.409 1.508 0.187 0.399 1.000 1.000 CA 1.224 6 residues pruned to eliminate duplicates Z: 16 15.125 1.975 0.606 0.502 0.867 0.667 CB 1.418 16 residues pruned to eliminate duplicates Z: 8 5.910 2.112 0.322 0.273 0.714 0.714 CA 1.449 8 residues pruned to eliminate duplicates Z: 56 25.118 2.021 0.672 0.407 0.873 0.618 CA 1.267 56 residues pruned to eliminate duplicates Z: 29 15.469 1.888 0.489 0.414 0.821 0.500 CB 1.384 29 residues pruned to eliminate duplicates Z: 24 19.029 1.927 0.640 0.484 0.913 0.609 CB 1.397 24 residues pruned to eliminate duplicates Z: 14 18.467 2.076 0.922 0.401 0.923 0.615 CB 1.544 14 residues pruned to eliminate duplicates Z: 75 27.126 1.933 0.573 0.402 0.892 0.554 CA 1.289 81 residues pruned to eliminate duplicates Z: 16 18.282 1.991 0.924 0.540 0.867 0.800 CB 1.367 16 residues pruned to eliminate duplicates Z: 38 18.684 1.864 0.655 0.457 0.919 0.568 CB 1.132 38 residues pruned to eliminate duplicates Z: 15 14.356 2.020 0.822 0.425 0.786 0.643 CB 1.434 15 residues pruned to eliminate duplicates Z: 25 14.369 1.969 0.564 0.380 0.833 0.542 CA 1.299 25 residues pruned to eliminate duplicates Z: 11 10.857 2.144 0.587 0.349 0.800 0.600 CA 1.486 11 residues pruned to eliminate duplicates Z: 23 18.003 2.040 0.480 0.397 1.000 0.636 CA 1.417 23 residues pruned to eliminate duplicates Z: 11 12.658 2.152 0.799 0.355 0.900 0.500 CA 1.344 13 residues pruned to eliminate duplicates Z: 6 6.422 1.935 0.625 0.706 1.000 0.800 CA 0.758 6 residues pruned to eliminate duplicates Z: 10 10.044 2.175 0.821 0.279 0.778 0.444 CA 1.396 10 residues pruned to eliminate duplicates Z: 11 12.187 2.076 0.740 0.329 0.900 0.500 CA 1.430 11 residues pruned to eliminate duplicates Z: 30 16.839 1.919 0.593 0.360 0.931 0.586 CA 1.278 30 residues pruned to eliminate duplicates Z: 29 18.571 2.017 0.661 0.348 0.857 0.607 CA 1.441 29 residues pruned to eliminate duplicates Z: 37 22.367 2.011 0.741 0.368 0.889 0.583 CA 1.380 37 residues pruned to eliminate duplicates Z: 38 19.043 1.949 0.721 0.340 0.865 0.568 CA 1.285 38 residues pruned to eliminate duplicates Z: 27 14.381 1.951 0.582 0.263 0.808 0.500 CA 1.483 27 residues pruned to eliminate duplicates Z: 28 14.892 1.861 0.795 0.323 0.778 0.556 CA 1.341 28 residues pruned to eliminate duplicates Z: 37 22.425 2.057 0.673 0.372 0.917 0.639 CA 1.358 37 residues pruned to eliminate duplicates Z: 7 6.006 1.587 0.964 0.390 0.833 0.667 CA 1.061 7 residues pruned to eliminate duplicates Z: 41 19.208 1.966 0.672 0.345 0.850 0.675 CA 1.287 41 residues pruned to eliminate duplicates Z: 28 17.921 2.034 0.662 0.350 0.889 0.667 CA 1.350 28 residues pruned to eliminate duplicates Z: 35 21.297 2.031 0.785 0.351 0.882 0.647 CA 1.342 35 residues pruned to eliminate duplicates Z: 14 6.537 1.762 0.480 0.209 0.769 0.462 CB 1.274 14 residues pruned to eliminate duplicates Z: 38 21.521 1.973 0.744 0.367 0.865 0.622 CA 1.372 38 residues pruned to eliminate duplicates Z: 29 18.745 2.032 0.561 0.312 0.964 0.571 CA 1.426 29 residues pruned to eliminate duplicates Z: 6 4.567 1.841 0.699 0.295 1.000 0.400 CA 0.821 6 residues pruned to eliminate duplicates Z: 37 20.502 1.982 0.796 0.379 0.861 0.639 CA 1.269 37 residues pruned to eliminate duplicates Z: 41 19.986 1.962 0.641 0.366 0.900 0.650 CA 1.259 41 residues pruned to eliminate duplicates Z: 38 22.813 2.028 0.581 0.413 0.919 0.595 CA 1.394 38 residues pruned to eliminate duplicates Z: 9 8.133 2.050 0.661 0.479 0.875 0.375 CA 0.985 9 residues pruned to eliminate duplicates Z: 7 4.839 1.709 0.585 0.320 0.667 0.167 CA 1.334 7 residues pruned to eliminate duplicates Z: 24 12.734 1.894 0.549 0.365 0.826 0.478 CB 1.267 24 residues pruned to eliminate duplicates Z: 13 4.949 1.697 0.458 0.472 0.833 0.583 CB 0.713 13 residues pruned to eliminate duplicates Z: 42 20.843 1.917 0.690 0.446 0.878 0.537 CA 1.210 42 residues pruned to eliminate duplicates Z: 6 6.753 1.690 0.843 0.497 1.000 0.600 CA 0.972 Z: 7 5.889 1.841 0.505 0.383 0.833 0.333 CB 1.180 7 residues pruned to eliminate duplicates Z: 15 12.601 2.123 0.464 0.352 0.786 0.429 CA 1.619 15 residues pruned to eliminate duplicates Z: 16 13.196 2.003 0.506 0.379 0.800 0.400 CB 1.606 16 residues pruned to eliminate duplicates Z: 19 11.432 1.903 0.320 0.278 0.889 0.444 CB 1.551 19 residues pruned to eliminate duplicates Z: 19 12.937 1.917 0.501 0.275 0.889 0.278 CB 1.539 19 residues pruned to eliminate duplicates Z: 18 12.671 1.976 0.358 0.323 0.882 0.294 CA 1.579 18 residues pruned to eliminate duplicates Z: 17 12.674 2.001 0.555 0.327 0.812 0.375 CA 1.515 17 residues pruned to eliminate duplicates Z: 18 12.227 1.944 0.532 0.315 0.824 0.353 CA 1.484 18 residues pruned to eliminate duplicates Z: 17 12.049 1.940 0.412 0.339 0.875 0.375 CA 1.498 17 residues pruned to eliminate duplicates Z: 18 10.177 1.897 0.348 0.282 0.824 0.235 CA 1.498 18 residues pruned to eliminate duplicates Z: 14 15.083 2.045 0.649 0.350 0.846 0.462 CB 1.725 14 residues pruned to eliminate duplicates Z: 39 18.263 1.953 0.398 0.480 0.921 0.474 CA 1.203 39 residues pruned to eliminate duplicates Z: 51 25.338 2.078 0.601 0.443 0.900 0.680 CA 1.270 51 residues pruned to eliminate duplicates Z: 13 7.450 1.731 0.448 0.414 0.833 0.583 CA 1.126 Z: 6 6.328 1.885 0.351 0.588 1.000 0.600 CA 1.022 6 1.934 1.382 0.383 0.315 0.800 0.400 CA 0.694 ? Z: 6 2.965 1.741 0.434 0.307 1.000 0.800 CA 0.658 Z: 7 2.700 1.598 0.241 0.439 1.000 0.333 CA 0.592 7 residues pruned to eliminate duplicates Z: 22 9.985 1.951 0.444 0.314 0.952 0.429 CA 0.998 28 residues pruned to eliminate duplicates Z: 40 20.355 1.983 0.598 0.400 0.949 0.487 CA 1.205 59 residues pruned to eliminate duplicates Z: 39 19.676 2.048 0.574 0.344 0.921 0.395 CA 1.275 39 residues pruned to eliminate duplicates Z: 38 18.652 2.012 0.524 0.339 0.919 0.541 CA 1.297 38 residues pruned to eliminate duplicates Z: 57 25.498 1.999 0.626 0.362 0.929 0.536 CA 1.310 41 residues pruned to eliminate duplicates Z: 7 4.926 1.663 0.425 0.365 1.000 0.333 CA 0.982 7 residues pruned to eliminate duplicates Z: 28 13.514 2.061 0.548 0.335 0.889 0.444 CA 1.098 28 residues pruned to eliminate duplicates Z: 35 17.650 2.066 0.604 0.340 0.912 0.471 CA 1.193 35 residues pruned to eliminate duplicates Z: 14 10.709 1.820 0.834 0.351 0.846 0.538 CA 1.235 14 residues pruned to eliminate duplicates Z: 48 22.376 1.986 0.540 0.381 0.915 0.426 CA 1.324 39 residues pruned to eliminate duplicates Z: 6 2.350 1.211 0.633 0.399 1.000 0.600 N 0.591 6 residues pruned to eliminate duplicates Z: 46 20.091 1.989 0.453 0.351 0.933 0.489 CA 1.304 46 residues pruned to eliminate duplicates Z: 62 24.957 1.961 0.483 0.409 0.902 0.492 CA 1.341 62 residues pruned to eliminate duplicates Z: 45 17.715 2.019 0.440 0.325 0.864 0.295 CA 1.289 45 residues pruned to eliminate duplicates Z: 62 29.659 1.983 0.564 0.422 0.951 0.574 CA 1.397 62 residues pruned to eliminate duplicates Z: 18 8.018 1.838 0.331 0.371 0.706 0.412 CB 1.293 18 residues pruned to eliminate duplicates Z: 6 2.558 1.708 0.182 0.394 0.600 0.200 CB 1.056 6 residues pruned to eliminate duplicates Z: 7 2.794 1.746 0.074 0.507 0.667 0.167 CB 0.906 7 residues pruned to eliminate duplicates 406 residues left after pruning, divided into chains as follows: A: 20 B: 10 C: 105 D: 61 E: 99 F: 41 G: 57 H: 13 CC for partial structure against native data = 36.07 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.520, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.723, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.745, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.752, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.754, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.755, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.756, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2200 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 455 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.609 1.655 0.783 0.382 0.714 0.571 CB 0.937 B: 50 25.153 2.004 0.549 0.359 0.898 0.490 CB 1.501 C: 59 23.376 1.927 0.425 0.410 0.879 0.552 CA 1.397 D: 107 34.854 2.019 0.582 0.372 0.877 0.538 CA 1.385 58 residues pruned to eliminate duplicates E: 7 8.709 1.798 0.688 0.539 0.833 0.667 CB 1.353 7 residues pruned to eliminate duplicates F: 83 29.685 1.976 0.622 0.395 0.890 0.476 CA 1.283 G: 31 15.509 1.993 0.419 0.429 0.900 0.533 CA 1.197 19 residues pruned to eliminate duplicates H: 16 13.153 2.038 0.660 0.445 0.800 0.467 CB 1.328 I: 45 22.721 2.048 0.561 0.376 0.886 0.523 CA 1.380 45 residues pruned to eliminate duplicates J: 23 12.963 1.855 0.454 0.352 0.864 0.500 CA 1.393 23 residues pruned to eliminate duplicates K: 24 14.808 2.020 0.400 0.404 0.913 0.652 CA 1.322 24 residues pruned to eliminate duplicates L: 32 15.469 1.827 0.436 0.374 0.839 0.581 CB 1.444 M: 19 7.404 1.698 0.466 0.288 0.722 0.333 CA 1.232 N: 53 26.062 2.037 0.629 0.381 0.885 0.538 CA 1.397 53 residues pruned to eliminate duplicates O: 61 22.311 1.955 0.492 0.367 0.900 0.517 CA 1.266 61 residues pruned to eliminate duplicates P: 55 25.362 1.994 0.479 0.416 0.889 0.519 CB 1.437 32 residues pruned to eliminate duplicates Q: 44 17.468 1.924 0.572 0.298 0.884 0.488 CA 1.248 44 residues pruned to eliminate duplicates R: 25 10.426 1.900 0.684 0.295 0.792 0.542 CA 1.057 25 residues pruned to eliminate duplicates S: 32 19.316 2.031 0.601 0.351 0.871 0.613 CA 1.439 21 residues pruned to eliminate duplicates T: 34 15.503 1.848 0.418 0.381 0.879 0.515 CB 1.329 34 residues pruned to eliminate duplicates U: 21 13.024 2.028 0.433 0.341 0.900 0.500 CA 1.324 21 residues pruned to eliminate duplicates V: 7 6.426 1.749 0.366 0.796 0.833 0.833 CA 1.017 W: 37 22.295 2.045 0.423 0.463 0.944 0.528 CA 1.404 37 residues pruned to eliminate duplicates X: 7 6.784 1.737 0.940 0.562 0.667 0.667 CB 1.160 7 residues pruned to eliminate duplicates Y: 6 5.946 1.904 0.738 0.513 1.000 0.600 CA 0.793 Z: 6 5.557 1.458 0.515 0.707 1.000 0.800 N 0.932 6 residues pruned to eliminate duplicates Z: 29 14.293 1.834 0.553 0.419 0.821 0.536 CB 1.257 29 residues pruned to eliminate duplicates Z: 48 17.916 1.937 0.493 0.337 0.851 0.617 CA 1.268 48 residues pruned to eliminate duplicates Z: 27 11.614 1.925 0.424 0.328 0.923 0.462 CA 1.088 27 residues pruned to eliminate duplicates Z: 14 16.396 2.025 0.516 0.481 0.923 0.692 CA 1.636 14 residues pruned to eliminate duplicates Z: 28 17.795 2.006 0.446 0.469 0.889 0.556 CA 1.371 28 residues pruned to eliminate duplicates Z: 39 21.545 2.027 0.479 0.496 0.895 0.605 CA 1.309 39 residues pruned to eliminate duplicates Z: 14 13.650 1.873 0.589 0.579 0.846 0.692 CB 1.393 14 residues pruned to eliminate duplicates Z: 12 4.060 1.917 0.171 0.272 0.727 0.545 CA 0.970 12 residues pruned to eliminate duplicates Z: 11 8.606 1.800 0.355 0.577 0.800 0.700 CB 1.295 Z: 6 4.026 1.686 -0.009 0.638 1.000 0.600 C 0.947 Z: 6 7.119 1.700 0.722 0.769 0.800 0.800 CA 1.072 6 residues pruned to eliminate duplicates Z: 37 13.441 1.853 0.370 0.301 0.833 0.417 CA 1.322 18 residues pruned to eliminate duplicates Z: 21 8.814 1.744 0.518 0.335 0.750 0.350 CB 1.189 7 residues pruned to eliminate duplicates Z: 41 21.811 2.039 0.526 0.413 0.925 0.650 CA 1.312 46 residues pruned to eliminate duplicates Z: 24 17.041 2.059 0.740 0.383 0.870 0.522 CA 1.292 28 residues pruned to eliminate duplicates Z: 21 14.158 1.926 0.550 0.422 1.000 0.550 CA 1.150 19 residues pruned to eliminate duplicates Z: 23 13.155 1.878 0.526 0.462 0.864 0.682 CB 1.177 23 residues pruned to eliminate duplicates Z: 6 3.611 1.589 0.579 0.468 0.800 0.600 CB 0.832 Z: 23 13.559 1.854 0.620 0.377 0.909 0.636 CA 1.206 23 residues pruned to eliminate duplicates Z: 18 10.686 1.743 0.551 0.291 1.000 0.471 CA 1.212 18 residues pruned to eliminate duplicates Z: 13 5.507 1.679 0.283 0.446 0.833 0.583 CB 0.936 13 residues pruned to eliminate duplicates Z: 16 17.194 1.996 0.808 0.533 0.933 0.667 CA 1.276 16 residues pruned to eliminate duplicates Z: 52 21.012 1.852 0.552 0.381 0.882 0.549 CB 1.316 50 residues pruned to eliminate duplicates Z: 15 9.832 1.869 0.571 0.495 0.857 0.643 CA 1.049 15 residues pruned to eliminate duplicates Z: 7 3.552 1.607 -0.090 0.445 0.833 0.833 CB 1.260 7 residues pruned to eliminate duplicates Z: 27 11.535 1.813 0.462 0.381 0.885 0.500 CA 1.096 27 residues pruned to eliminate duplicates Z: 37 15.612 1.833 0.592 0.331 0.778 0.472 CA 1.380 37 residues pruned to eliminate duplicates Z: 12 10.066 1.991 0.509 0.350 0.909 0.545 CA 1.307 12 residues pruned to eliminate duplicates Z: 8 7.149 1.676 0.582 0.798 1.000 0.571 CA 0.785 8 residues pruned to eliminate duplicates Z: 21 13.761 1.874 0.761 0.403 0.900 0.500 CA 1.147 21 residues pruned to eliminate duplicates Z: 20 13.498 1.990 0.752 0.426 0.842 0.632 CA 1.139 20 residues pruned to eliminate duplicates Z: 21 14.015 1.896 0.644 0.383 0.900 0.550 CA 1.265 21 residues pruned to eliminate duplicates Z: 23 15.993 2.017 0.433 0.426 1.000 0.545 CA 1.273 23 residues pruned to eliminate duplicates Z: 12 9.034 1.799 0.251 0.356 1.000 0.545 CA 1.414 12 residues pruned to eliminate duplicates Z: 8 7.113 1.684 0.524 0.432 0.857 0.571 CB 1.311 8 residues pruned to eliminate duplicates Z: 41 16.148 1.952 0.548 0.372 0.875 0.550 CA 1.107 39 residues pruned to eliminate duplicates Z: 6 2.474 1.701 0.023 0.478 0.800 0.600 CB 0.813 5 residues pruned to eliminate duplicates Z: 15 18.469 1.980 0.834 0.572 0.857 0.571 CA 1.479 15 residues pruned to eliminate duplicates Z: 7 9.955 1.753 0.535 0.747 1.000 0.833 CB 1.211 7 residues pruned to eliminate duplicates Z: 9 13.213 2.031 0.630 0.626 1.000 0.750 CB 1.253 9 residues pruned to eliminate duplicates Z: 14 12.482 1.893 0.347 0.497 1.000 0.692 N 1.362 14 residues pruned to eliminate duplicates Z: 15 12.279 1.866 0.952 0.444 0.786 0.571 CB 1.214 15 residues pruned to eliminate duplicates Z: 38 23.269 2.048 0.537 0.452 0.946 0.514 CA 1.349 38 residues pruned to eliminate duplicates Z: 7 4.178 1.589 0.296 0.395 0.667 0.500 N 1.388 Z: 31 21.336 2.083 0.581 0.412 0.967 0.433 CA 1.342 31 residues pruned to eliminate duplicates Z: 7 7.700 1.845 0.406 0.433 1.000 0.500 CA 1.299 Z: 22 15.939 1.929 0.450 0.428 0.905 0.619 CB 1.481 22 residues pruned to eliminate duplicates Z: 23 15.597 1.928 0.357 0.419 0.955 0.455 CB 1.450 23 residues pruned to eliminate duplicates Z: 39 21.435 1.985 0.477 0.438 0.921 0.553 CA 1.374 39 residues pruned to eliminate duplicates Z: 40 18.297 1.829 0.487 0.378 0.846 0.513 CA 1.450 40 residues pruned to eliminate duplicates Z: 31 17.192 1.963 0.605 0.386 0.900 0.567 CA 1.249 31 residues pruned to eliminate duplicates Z: 12 7.024 1.900 0.363 0.408 0.818 0.727 CA 1.101 12 residues pruned to eliminate duplicates Z: 8 3.033 1.960 0.094 0.187 0.714 0.571 CB 1.090 8 residues pruned to eliminate duplicates Z: 22 13.238 2.052 0.418 0.448 0.857 0.714 CA 1.222 22 residues pruned to eliminate duplicates Z: 18 15.066 1.857 0.937 0.407 0.941 0.529 CA 1.189 18 residues pruned to eliminate duplicates Z: 32 19.065 2.084 0.610 0.418 0.903 0.484 CA 1.230 32 residues pruned to eliminate duplicates Z: 6 4.256 1.663 0.096 0.558 1.000 0.800 N 0.987 Z: 7 5.331 1.823 0.260 0.370 0.833 0.500 CB 1.307 Z: 15 10.809 1.743 0.818 0.412 0.857 0.429 CB 1.166 15 residues pruned to eliminate duplicates Z: 10 7.999 2.014 0.471 0.407 0.778 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 10 6.643 1.804 0.125 0.322 1.000 0.667 CB 1.326 10 residues pruned to eliminate duplicates Z: 8 5.257 1.621 0.411 0.735 1.000 0.714 CA 0.703 8 residues pruned to eliminate duplicates Z: 100 30.716 1.966 0.501 0.346 0.869 0.475 CB 1.423 100 residues pruned to eliminate duplicates Z: 11 9.234 1.815 0.494 0.579 0.800 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 74 28.318 2.011 0.653 0.346 0.918 0.616 CA 1.284 74 residues pruned to eliminate duplicates Z: 7 3.975 1.616 0.427 0.549 0.833 0.500 CB 0.805 Z: 6 3.562 1.744 0.035 0.517 1.000 0.800 CB 0.868 6 residues pruned to eliminate duplicates Z: 9 12.332 1.983 0.579 0.495 1.000 0.625 CB 1.398 9 residues pruned to eliminate duplicates Z: 38 22.508 2.069 0.514 0.424 0.892 0.595 CA 1.432 38 residues pruned to eliminate duplicates Z: 21 13.616 2.048 0.490 0.516 0.900 0.450 CA 1.091 21 residues pruned to eliminate duplicates Z: 15 12.739 1.878 0.700 0.498 0.857 0.500 CA 1.247 15 residues pruned to eliminate duplicates Z: 26 12.906 1.949 0.516 0.295 0.920 0.520 CA 1.195 26 residues pruned to eliminate duplicates Z: 53 19.904 1.981 0.483 0.389 0.885 0.500 CA 1.196 59 residues pruned to eliminate duplicates Z: 30 14.354 1.856 0.617 0.423 0.931 0.552 CA 1.034 30 residues pruned to eliminate duplicates Z: 24 8.503 1.731 0.379 0.331 0.826 0.522 CA 1.082 24 residues pruned to eliminate duplicates Z: 36 12.392 1.894 0.465 0.241 0.771 0.457 CA 1.320 36 residues pruned to eliminate duplicates Z: 29 19.704 2.022 0.711 0.415 0.857 0.571 CA 1.373 29 residues pruned to eliminate duplicates Z: 25 15.863 2.016 0.636 0.429 0.917 0.417 CA 1.152 25 residues pruned to eliminate duplicates Z: 6 11.656 2.072 0.871 0.647 1.000 0.800 CA 1.172 6 residues pruned to eliminate duplicates Z: 14 8.366 1.802 0.203 0.432 0.846 0.462 CB 1.358 14 residues pruned to eliminate duplicates Z: 7 5.450 1.575 0.302 0.606 0.833 0.667 CB 1.177 Z: 18 17.871 2.124 0.527 0.547 0.941 0.647 CA 1.356 18 residues pruned to eliminate duplicates Z: 11 4.359 1.608 0.109 0.410 0.900 0.500 CA 0.944 11 residues pruned to eliminate duplicates Z: 12 6.986 1.484 1.009 0.346 0.727 0.455 N 1.149 12 residues pruned to eliminate duplicates Z: 30 17.393 1.986 0.531 0.379 0.966 0.483 CA 1.252 30 residues pruned to eliminate duplicates Z: 30 14.656 1.851 0.554 0.396 0.759 0.483 CB 1.393 30 residues pruned to eliminate duplicates Z: 10 7.086 1.994 0.658 0.288 0.778 0.444 CA 1.165 10 residues pruned to eliminate duplicates Z: 34 17.565 1.998 0.419 0.399 0.939 0.545 CA 1.276 34 residues pruned to eliminate duplicates Z: 16 7.782 1.762 0.403 0.390 0.800 0.467 CA 1.141 16 residues pruned to eliminate duplicates Z: 11 8.826 1.981 0.282 0.386 0.900 0.400 CB 1.378 10 residues pruned to eliminate duplicates Z: 60 23.080 2.019 0.520 0.323 0.847 0.576 CA 1.404 60 residues pruned to eliminate duplicates Z: 14 11.363 1.924 0.357 0.484 1.000 0.692 CA 1.227 14 residues pruned to eliminate duplicates Z: 39 26.187 2.046 0.721 0.491 0.868 0.579 CA 1.402 40 residues pruned to eliminate duplicates Z: 7 3.314 1.495 0.508 0.413 0.667 0.500 CB 0.986 Z: 26 14.291 1.989 0.499 0.397 0.880 0.400 CA 1.215 11 residues pruned to eliminate duplicates Z: 22 13.719 1.798 0.614 0.467 0.905 0.619 CA 1.179 24 residues pruned to eliminate duplicates Z: 9 9.751 2.053 0.291 0.538 1.000 0.625 CA 1.252 9 residues pruned to eliminate duplicates Z: 18 9.534 1.792 0.540 0.319 0.824 0.588 CA 1.242 18 residues pruned to eliminate duplicates Z: 8 4.667 1.858 -0.154 0.564 1.000 0.571 CB 1.055 Z: 35 14.878 1.803 0.516 0.396 0.794 0.559 CB 1.313 35 residues pruned to eliminate duplicates Z: 20 14.552 2.032 0.496 0.439 1.000 0.421 CA 1.169 20 residues pruned to eliminate duplicates Z: 23 16.666 2.009 0.500 0.423 0.955 0.636 CA 1.339 23 residues pruned to eliminate duplicates Z: 9 5.365 1.744 0.477 0.380 0.875 0.500 CB 0.956 9 residues pruned to eliminate duplicates Z: 31 18.021 1.966 0.552 0.417 0.933 0.633 CA 1.260 31 residues pruned to eliminate duplicates Z: 27 14.060 1.873 0.421 0.433 0.962 0.615 CA 1.155 27 residues pruned to eliminate duplicates Z: 30 13.809 1.994 0.406 0.390 0.828 0.621 CA 1.242 30 residues pruned to eliminate duplicates Z: 36 14.728 1.879 0.546 0.359 0.829 0.457 CA 1.204 36 residues pruned to eliminate duplicates Z: 8 2.932 1.555 0.021 0.404 0.714 0.571 CA 1.080 8 residues pruned to eliminate duplicates Z: 19 10.026 1.795 0.449 0.367 0.833 0.556 CA 1.257 19 residues pruned to eliminate duplicates Z: 17 10.113 1.644 0.626 0.455 0.812 0.375 CB 1.219 17 residues pruned to eliminate duplicates Z: 71 27.163 2.063 0.589 0.373 0.900 0.571 CA 1.261 57 residues pruned to eliminate duplicates Z: 7 4.088 1.310 0.394 0.647 0.833 0.500 CA 0.956 Z: 8 5.952 1.541 0.050 0.629 1.000 0.571 CB 1.231 6 residues pruned to eliminate duplicates Z: 28 17.870 1.983 0.639 0.429 0.963 0.667 CA 1.183 29 residues pruned to eliminate duplicates Z: 61 24.946 1.978 0.507 0.415 0.917 0.567 CA 1.288 61 residues pruned to eliminate duplicates Z: 7 6.563 1.845 0.478 0.461 0.667 0.500 CA 1.534 7 residues pruned to eliminate duplicates Z: 25 17.142 1.907 0.782 0.485 0.875 0.708 CA 1.194 31 residues pruned to eliminate duplicates Z: 9 18.617 2.027 1.036 0.604 1.000 0.625 CB 1.445 9 residues pruned to eliminate duplicates Z: 8 3.813 1.490 0.211 0.447 0.857 0.286 N 0.984 Z: 34 19.390 2.089 0.423 0.456 0.879 0.515 CA 1.351 34 residues pruned to eliminate duplicates Z: 34 15.124 1.928 0.647 0.355 0.879 0.545 CA 1.104 34 residues pruned to eliminate duplicates Z: 7 3.710 1.420 0.565 0.554 0.833 0.667 CA 0.776 7 residues pruned to eliminate duplicates Z: 6 2.728 1.802 0.074 0.299 0.800 0.600 CB 0.986 6 residues pruned to eliminate duplicates Z: 39 17.212 1.980 0.569 0.375 0.789 0.605 CA 1.301 39 residues pruned to eliminate duplicates Z: 6 3.580 1.855 0.164 0.614 1.000 1.000 CB 0.666 Z: 19 10.868 1.873 0.572 0.372 0.944 0.500 CA 1.056 19 residues pruned to eliminate duplicates Z: 7 6.267 1.780 0.762 0.417 0.833 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 21 10.461 1.699 0.572 0.315 0.850 0.500 CB 1.263 21 residues pruned to eliminate duplicates Z: 6 4.530 1.505 0.232 0.554 1.000 0.400 N 1.036 Z: 11 3.095 1.486 0.233 0.251 0.800 0.200 CB 0.889 Z: 15 10.794 1.864 0.556 0.362 0.929 0.571 CA 1.243 10 residues pruned to eliminate duplicates Z: 43 21.861 2.022 0.698 0.391 0.881 0.619 CA 1.251 43 residues pruned to eliminate duplicates Z: 38 18.215 2.004 0.362 0.407 0.919 0.432 CA 1.316 38 residues pruned to eliminate duplicates Z: 55 24.148 2.012 0.538 0.353 0.907 0.519 CA 1.372 55 residues pruned to eliminate duplicates Z: 7 6.340 1.576 0.638 0.531 0.833 0.500 CA 1.167 Z: 27 10.878 1.943 0.336 0.351 0.808 0.577 CB 1.195 27 residues pruned to eliminate duplicates Z: 26 14.786 1.901 0.568 0.339 0.920 0.680 CA 1.285 25 residues pruned to eliminate duplicates Z: 9 5.349 1.880 0.523 0.234 0.750 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 15 7.885 1.948 0.355 0.301 0.857 0.286 CB 1.163 15 residues pruned to eliminate duplicates Z: 8 5.340 1.556 0.277 0.512 0.857 0.571 N 1.171 8 residues pruned to eliminate duplicates Z: 41 21.060 2.028 0.608 0.369 0.925 0.575 CA 1.270 41 residues pruned to eliminate duplicates Z: 10 8.555 1.950 0.435 0.378 0.889 0.444 CA 1.304 10 residues pruned to eliminate duplicates Z: 15 12.568 2.062 0.548 0.380 0.929 0.500 CA 1.287 15 residues pruned to eliminate duplicates Z: 8 7.791 1.749 0.508 0.602 1.000 0.714 CA 1.013 8 residues pruned to eliminate duplicates Z: 24 17.011 1.946 0.852 0.419 0.826 0.391 CA 1.296 24 residues pruned to eliminate duplicates Z: 12 6.904 1.921 0.361 0.423 0.909 0.636 CB 0.949 Z: 42 22.632 1.956 0.619 0.392 0.951 0.585 CA 1.315 42 residues pruned to eliminate duplicates Z: 23 18.680 2.138 0.578 0.423 0.955 0.500 CA 1.340 12 residues pruned to eliminate duplicates Z: 17 9.654 1.891 0.378 0.362 0.812 0.438 CB 1.322 17 residues pruned to eliminate duplicates Z: 32 19.509 2.022 0.574 0.440 0.871 0.645 CA 1.344 32 residues pruned to eliminate duplicates Z: 11 4.583 1.671 0.582 0.345 0.800 0.700 CA 0.811 11 residues pruned to eliminate duplicates Z: 7 3.094 1.724 0.228 0.341 0.833 0.500 CB 0.851 Z: 24 14.218 1.971 0.473 0.331 0.870 0.565 CB 1.413 24 residues pruned to eliminate duplicates Z: 66 25.740 1.975 0.449 0.399 0.923 0.615 CB 1.344 66 residues pruned to eliminate duplicates Z: 27 12.531 1.869 0.284 0.412 0.885 0.538 CA 1.270 27 residues pruned to eliminate duplicates Z: 25 15.609 1.958 0.378 0.438 1.000 0.583 CA 1.259 25 residues pruned to eliminate duplicates Z: 9 6.610 1.813 0.381 0.472 0.875 0.500 CA 1.097 Z: 8 5.634 1.682 0.624 0.427 0.857 0.714 CA 0.981 Z: 62 22.316 1.865 0.673 0.331 0.934 0.475 CA 1.179 62 residues pruned to eliminate duplicates Z: 12 9.225 1.942 0.430 0.448 1.000 0.545 CA 1.057 12 residues pruned to eliminate duplicates Z: 38 17.819 1.909 0.495 0.399 0.946 0.568 CA 1.207 38 residues pruned to eliminate duplicates Z: 6 6.723 1.699 0.462 0.623 1.000 1.000 CA 1.077 Z: 37 19.009 1.923 0.829 0.382 0.806 0.528 CB 1.268 37 residues pruned to eliminate duplicates Z: 9 3.605 1.448 0.386 0.317 0.750 0.500 N 1.037 Z: 8 6.708 2.011 0.499 0.548 0.714 0.429 CA 1.123 8 residues pruned to eliminate duplicates Z: 14 11.716 1.809 0.533 0.459 0.923 0.692 CA 1.324 14 residues pruned to eliminate duplicates Z: 16 12.555 1.918 0.456 0.496 1.000 0.733 CA 1.165 16 residues pruned to eliminate duplicates Z: 14 5.502 1.611 0.326 0.186 0.923 0.538 CB 1.129 14 residues pruned to eliminate duplicates Z: 22 11.880 1.934 0.563 0.355 0.762 0.286 CB 1.316 22 residues pruned to eliminate duplicates Z: 23 14.051 2.011 0.531 0.432 0.909 0.455 CA 1.148 23 residues pruned to eliminate duplicates Z: 8 2.368 1.439 0.765 0.267 0.429 0.286 CB 1.072 Z: 23 16.287 2.024 0.695 0.388 0.955 0.455 CA 1.194 23 residues pruned to eliminate duplicates Z: 26 13.921 2.001 0.438 0.345 0.880 0.680 CA 1.302 26 residues pruned to eliminate duplicates Z: 7 5.957 1.511 0.868 0.477 0.833 0.500 N 1.058 7 residues pruned to eliminate duplicates Z: 57 24.164 2.012 0.672 0.384 0.821 0.661 CA 1.322 57 residues pruned to eliminate duplicates Z: 19 14.732 1.866 0.738 0.533 0.778 0.556 CB 1.333 20 residues pruned to eliminate duplicates Z: 24 13.720 1.934 0.335 0.453 0.870 0.435 CA 1.337 24 residues pruned to eliminate duplicates Z: 8 5.738 1.761 0.375 0.481 1.000 0.714 CB 0.913 Z: 22 6.884 1.711 0.356 0.217 0.762 0.476 CB 1.186 22 residues pruned to eliminate duplicates Z: 14 8.781 1.860 0.277 0.369 0.923 0.692 CA 1.278 14 residues pruned to eliminate duplicates Z: 85 26.100 1.885 0.501 0.388 0.893 0.512 CA 1.269 85 residues pruned to eliminate duplicates Z: 22 13.207 1.926 0.539 0.294 0.905 0.667 CA 1.354 22 residues pruned to eliminate duplicates Z: 23 12.798 1.986 0.338 0.324 0.909 0.500 CA 1.372 23 residues pruned to eliminate duplicates Z: 6 2.015 1.216 0.823 0.490 0.800 0.400 CB 0.513 Z: 66 26.679 1.995 0.582 0.384 0.892 0.692 CA 1.330 66 residues pruned to eliminate duplicates Z: 25 11.484 1.889 0.697 0.289 0.833 0.542 CA 1.112 25 residues pruned to eliminate duplicates Z: 7 4.924 1.334 0.299 0.816 1.000 0.667 CA 0.882 7 residues pruned to eliminate duplicates Z: 36 14.349 1.885 0.444 0.326 0.857 0.486 CB 1.258 36 residues pruned to eliminate duplicates Z: 24 12.799 1.913 0.281 0.404 0.870 0.609 CA 1.385 24 residues pruned to eliminate duplicates Z: 10 5.933 1.692 0.566 0.454 0.667 0.556 CB 1.173 Z: 32 15.574 1.825 0.568 0.429 0.871 0.548 CB 1.209 32 residues pruned to eliminate duplicates Z: 80 30.932 2.004 0.729 0.381 0.886 0.519 CA 1.286 80 residues pruned to eliminate duplicates Z: 6 6.383 1.780 -0.030 0.870 1.000 1.000 CB 1.207 5 residues pruned to eliminate duplicates Z: 31 13.802 1.967 0.278 0.337 0.867 0.533 CA 1.381 31 residues pruned to eliminate duplicates Z: 32 11.856 1.771 0.321 0.356 0.806 0.613 CB 1.318 32 residues pruned to eliminate duplicates Z: 24 16.231 1.940 0.717 0.425 0.826 0.478 CA 1.330 24 residues pruned to eliminate duplicates Z: 32 18.082 1.951 0.572 0.332 0.903 0.484 CA 1.410 32 residues pruned to eliminate duplicates Z: 15 8.570 1.886 0.488 0.277 0.857 0.643 CA 1.226 15 residues pruned to eliminate duplicates Z: 12 6.629 1.773 0.407 0.417 0.818 0.455 CB 1.068 12 residues pruned to eliminate duplicates Z: 6 2.329 1.222 0.401 0.317 1.000 0.400 CB 0.745 Z: 6 4.542 1.729 -0.046 0.665 1.000 0.800 N 1.057 6 residues pruned to eliminate duplicates Z: 23 11.667 1.855 0.335 0.357 0.818 0.636 CA 1.432 23 residues pruned to eliminate duplicates Z: 7 5.432 1.914 -0.086 0.557 0.833 0.667 CB 1.439 7 residues pruned to eliminate duplicates Z: 15 18.790 2.121 1.072 0.567 0.857 0.714 CA 1.250 15 residues pruned to eliminate duplicates Z: 43 20.118 1.944 0.522 0.386 0.881 0.476 CA 1.344 43 residues pruned to eliminate duplicates Z: 40 18.974 2.045 0.530 0.333 0.872 0.487 CA 1.337 40 residues pruned to eliminate duplicates Z: 11 6.945 1.745 0.361 0.384 0.800 0.400 CB 1.307 11 residues pruned to eliminate duplicates Z: 10 5.729 1.734 0.534 0.269 0.778 0.556 CB 1.200 Z: 19 15.470 2.036 0.744 0.438 0.833 0.500 CA 1.314 19 residues pruned to eliminate duplicates Z: 38 20.372 2.022 0.551 0.413 0.946 0.568 CA 1.237 38 residues pruned to eliminate duplicates Z: 9 4.044 1.400 0.106 0.499 0.875 0.500 C 1.057 Z: 10 6.038 1.649 0.195 0.764 1.000 0.778 CB 0.808 Z: 42 22.932 2.027 0.643 0.374 0.927 0.659 CA 1.328 42 residues pruned to eliminate duplicates Z: 43 20.452 1.965 0.726 0.377 0.833 0.548 CA 1.274 43 residues pruned to eliminate duplicates Z: 8 6.392 2.061 0.576 0.369 0.714 0.571 CB 1.198 8 residues pruned to eliminate duplicates Z: 71 22.852 1.939 0.516 0.351 0.857 0.543 CA 1.273 100 residues pruned to eliminate duplicates Z: 13 6.239 1.595 0.462 0.336 0.917 0.583 CB 1.008 11 residues pruned to eliminate duplicates Z: 12 4.245 1.680 0.326 0.320 0.818 0.364 CA 0.856 10 residues pruned to eliminate duplicates Z: 30 13.756 1.833 0.368 0.438 0.828 0.552 CB 1.311 30 residues pruned to eliminate duplicates Z: 10 11.959 1.838 0.959 0.495 1.000 0.889 CA 1.113 10 residues pruned to eliminate duplicates Z: 8 5.055 1.553 0.110 0.532 0.857 0.429 C 1.253 Z: 58 22.211 1.911 0.562 0.425 0.860 0.491 CA 1.240 58 residues pruned to eliminate duplicates Z: 29 15.583 1.839 0.495 0.457 0.857 0.571 CA 1.306 29 residues pruned to eliminate duplicates Z: 28 16.263 1.950 0.535 0.418 0.889 0.667 CA 1.281 28 residues pruned to eliminate duplicates 9 1.974 1.462 0.209 0.287 0.875 0.375 CB 0.573 ? Z: 21 13.389 1.978 0.635 0.428 0.850 0.550 CA 1.173 21 residues pruned to eliminate duplicates Z: 41 21.490 2.035 0.491 0.379 0.925 0.500 CA 1.377 41 residues pruned to eliminate duplicates Z: 7 2.387 1.326 0.376 0.419 0.667 0.500 CA 0.873 Z: 13 8.827 1.842 0.455 0.425 0.917 0.583 CA 1.122 13 residues pruned to eliminate duplicates Z: 10 6.921 1.725 0.481 0.286 0.889 0.667 N 1.292 10 residues pruned to eliminate duplicates Z: 11 8.405 1.894 0.360 0.550 0.800 0.700 CA 1.229 11 residues pruned to eliminate duplicates Z: 6 2.342 1.252 0.710 0.288 0.800 0.400 CB 0.777 Using tripeptides from previous cycle as seeds Z: 6 8.100 1.840 0.589 0.785 0.800 0.800 CA 1.205 10 residues pruned to eliminate duplicates Z: 6 8.390 1.833 0.740 0.764 1.000 0.400 CA 0.931 5 residues pruned to eliminate duplicates Z: 6 6.705 1.812 0.595 0.423 1.000 0.600 CB 1.125 6 residues pruned to eliminate duplicates Z: 27 14.124 1.896 0.503 0.365 0.846 0.500 CB 1.329 43 residues pruned to eliminate duplicates Z: 6 3.816 1.529 0.589 0.416 0.800 0.800 CA 0.959 6 residues pruned to eliminate duplicates Z: 11 11.865 1.950 0.466 0.485 1.000 0.700 CB 1.333 11 residues pruned to eliminate duplicates Z: 13 9.808 1.887 0.356 0.467 0.917 0.583 CB 1.248 13 residues pruned to eliminate duplicates Z: 10 21.405 2.018 1.129 0.600 1.000 0.444 CB 1.510 10 residues pruned to eliminate duplicates Z: 12 13.240 1.964 0.867 0.472 0.818 0.545 CB 1.369 12 residues pruned to eliminate duplicates Z: 11 19.468 2.006 1.090 0.557 0.900 0.600 CA 1.543 11 residues pruned to eliminate duplicates Z: 35 17.431 1.897 0.592 0.408 0.912 0.559 CB 1.196 35 residues pruned to eliminate duplicates Z: 11 18.144 1.997 0.933 0.582 0.900 0.600 CB 1.526 11 residues pruned to eliminate duplicates Z: 11 12.170 1.940 0.619 0.553 0.800 0.500 CA 1.454 11 residues pruned to eliminate duplicates Z: 10 14.889 1.960 0.961 0.603 0.889 0.556 CA 1.316 10 residues pruned to eliminate duplicates Z: 10 17.761 2.073 1.082 0.528 0.889 0.444 CB 1.501 10 residues pruned to eliminate duplicates Z: 10 6.499 1.902 0.327 0.373 0.778 0.444 CA 1.263 10 residues pruned to eliminate duplicates Z: 12 9.582 1.978 0.470 0.393 0.909 0.636 CA 1.225 11 residues pruned to eliminate duplicates Z: 6 10.419 2.124 0.795 0.501 1.000 0.800 CA 1.221 6 residues pruned to eliminate duplicates Z: 11 9.500 2.047 0.516 0.326 0.900 0.600 CA 1.302 12 residues pruned to eliminate duplicates Z: 6 6.261 1.731 0.719 0.659 1.000 0.600 CA 0.812 6 residues pruned to eliminate duplicates Z: 12 9.567 1.908 0.551 0.354 0.909 0.636 CA 1.256 12 residues pruned to eliminate duplicates Z: 10 7.523 1.916 0.791 0.223 0.778 0.667 CA 1.299 10 residues pruned to eliminate duplicates Z: 12 9.995 1.969 0.543 0.340 0.909 0.545 CA 1.299 13 residues pruned to eliminate duplicates Z: 6 3.941 1.612 0.573 0.292 1.000 0.400 CA 0.877 Z: 6 4.143 1.423 0.629 0.428 1.000 0.800 CA 0.861 6 residues pruned to eliminate duplicates Z: 42 18.375 2.014 0.524 0.388 0.829 0.561 CA 1.269 48 residues pruned to eliminate duplicates Z: 53 20.671 1.928 0.599 0.317 0.846 0.481 CA 1.345 53 residues pruned to eliminate duplicates Z: 28 14.281 1.935 0.349 0.301 0.963 0.556 CB 1.365 28 residues pruned to eliminate duplicates Z: 18 11.167 2.004 0.371 0.326 0.882 0.588 CA 1.353 18 residues pruned to eliminate duplicates Z: 15 11.161 1.922 0.303 0.470 0.929 0.571 CA 1.323 15 residues pruned to eliminate duplicates Z: 30 11.648 1.929 0.360 0.254 0.897 0.379 CA 1.220 30 residues pruned to eliminate duplicates Z: 25 17.093 1.957 0.551 0.453 0.917 0.542 CA 1.317 25 residues pruned to eliminate duplicates Z: 42 24.655 2.000 0.583 0.434 0.902 0.585 CB 1.443 42 residues pruned to eliminate duplicates Z: 38 18.452 1.936 0.632 0.336 0.865 0.514 CA 1.328 38 residues pruned to eliminate duplicates Z: 7 10.918 2.193 0.526 0.484 1.000 1.000 CA 1.354 7 residues pruned to eliminate duplicates Z: 11 7.383 2.008 0.511 0.317 0.700 0.400 CA 1.345 11 residues pruned to eliminate duplicates Z: 60 25.664 1.985 0.641 0.376 0.864 0.508 CA 1.354 60 residues pruned to eliminate duplicates Z: 9 7.264 2.002 0.545 0.457 0.875 0.875 CA 0.992 9 residues pruned to eliminate duplicates Z: 16 15.918 2.030 0.689 0.406 0.933 0.600 CB 1.418 16 residues pruned to eliminate duplicates Z: 12 6.912 1.948 0.768 0.122 0.818 0.273 CA 1.188 12 residues pruned to eliminate duplicates Z: 68 28.916 2.010 0.621 0.422 0.881 0.552 CA 1.335 47 residues pruned to eliminate duplicates Z: 6 3.525 1.264 1.066 0.283 0.800 0.400 C 0.964 6 residues pruned to eliminate duplicates Z: 16 10.666 1.934 0.473 0.417 0.867 0.533 CB 1.217 16 residues pruned to eliminate duplicates Z: 13 6.354 1.815 0.225 0.335 0.917 0.583 CA 1.078 13 residues pruned to eliminate duplicates Z: 67 26.409 1.978 0.496 0.412 0.894 0.621 CA 1.348 67 residues pruned to eliminate duplicates Z: 27 15.322 1.931 0.534 0.473 0.808 0.577 CB 1.291 27 residues pruned to eliminate duplicates Z: 46 25.168 2.048 0.705 0.438 0.889 0.689 CA 1.289 46 residues pruned to eliminate duplicates Z: 29 21.050 2.001 0.767 0.428 0.929 0.607 CA 1.306 29 residues pruned to eliminate duplicates Z: 44 17.471 1.868 0.490 0.425 0.860 0.558 CB 1.202 44 residues pruned to eliminate duplicates Z: 15 8.520 1.818 0.397 0.344 0.929 0.643 CB 1.144 15 residues pruned to eliminate duplicates Z: 41 24.853 2.055 0.702 0.412 0.900 0.525 CA 1.369 41 residues pruned to eliminate duplicates Z: 6 4.076 1.797 1.096 0.320 1.000 0.800 CA 0.590 6 residues pruned to eliminate duplicates Z: 32 15.776 1.955 0.580 0.376 0.839 0.677 CA 1.249 32 residues pruned to eliminate duplicates Z: 36 16.590 2.017 0.573 0.317 0.829 0.514 CA 1.306 36 residues pruned to eliminate duplicates Z: 48 23.411 1.999 0.632 0.376 0.915 0.553 CA 1.306 48 residues pruned to eliminate duplicates Z: 41 24.500 2.060 0.616 0.416 0.925 0.550 CA 1.373 41 residues pruned to eliminate duplicates Z: 66 27.756 2.023 0.632 0.407 0.877 0.631 CA 1.311 66 residues pruned to eliminate duplicates Z: 42 19.979 1.953 0.669 0.378 0.878 0.512 CA 1.242 42 residues pruned to eliminate duplicates Z: 28 17.366 2.011 0.799 0.319 0.852 0.556 CA 1.325 28 residues pruned to eliminate duplicates Z: 68 28.108 2.013 0.572 0.382 0.910 0.597 CA 1.352 68 residues pruned to eliminate duplicates Z: 61 24.154 1.974 0.484 0.399 0.867 0.633 CA 1.367 61 residues pruned to eliminate duplicates Z: 37 21.188 2.077 0.607 0.381 0.889 0.444 CA 1.352 37 residues pruned to eliminate duplicates Z: 84 28.438 1.943 0.516 0.398 0.892 0.506 CA 1.323 68 residues pruned to eliminate duplicates Z: 6 3.122 1.592 0.564 0.193 0.800 0.200 CA 1.011 6 residues pruned to eliminate duplicates Z: 25 14.912 2.019 0.629 0.324 0.875 0.500 CA 1.283 25 residues pruned to eliminate duplicates Z: 32 19.899 2.152 0.711 0.344 0.839 0.548 CA 1.370 32 residues pruned to eliminate duplicates Z: 80 33.754 2.029 0.687 0.377 0.911 0.544 CA 1.387 84 residues pruned to eliminate duplicates Z: 6 6.714 1.570 0.896 0.560 0.800 0.400 CB 1.190 6 residues pruned to eliminate duplicates Z: 23 21.607 2.027 0.828 0.441 0.955 0.682 CA 1.384 23 residues pruned to eliminate duplicates Z: 33 21.895 2.036 0.737 0.378 0.938 0.656 CA 1.330 33 residues pruned to eliminate duplicates Z: 25 16.329 1.968 0.659 0.397 0.917 0.625 CA 1.242 25 residues pruned to eliminate duplicates Z: 49 24.162 2.029 0.584 0.400 0.896 0.625 CA 1.346 49 residues pruned to eliminate duplicates Z: 23 12.358 1.820 0.675 0.317 0.864 0.545 CA 1.226 22 residues pruned to eliminate duplicates Z: 6 3.429 1.434 1.017 0.298 0.800 0.400 CA 0.831 6 residues pruned to eliminate duplicates Z: 41 22.569 2.055 0.628 0.392 0.850 0.600 CA 1.406 41 residues pruned to eliminate duplicates Z: 22 16.407 1.987 0.320 0.455 0.952 0.667 CB 1.501 22 residues pruned to eliminate duplicates Z: 6 6.838 1.544 0.929 0.323 1.000 0.400 CA 1.248 6 residues pruned to eliminate duplicates Z: 21 10.448 1.794 0.487 0.268 0.800 0.200 N 1.426 10 residues pruned to eliminate duplicates Z: 6 3.170 1.311 0.445 0.398 0.800 0.400 CA 1.042 6 residues pruned to eliminate duplicates Z: 13 16.654 2.140 0.475 0.448 0.917 0.667 CB 1.752 13 residues pruned to eliminate duplicates Z: 14 17.058 2.077 0.743 0.480 0.846 0.615 CA 1.576 14 residues pruned to eliminate duplicates Z: 9 7.451 1.948 0.333 0.533 0.875 0.250 CB 1.123 9 residues pruned to eliminate duplicates Z: 9 8.814 1.913 0.485 0.552 0.875 0.375 CB 1.192 9 residues pruned to eliminate duplicates Z: 13 6.969 1.672 0.467 0.437 0.750 0.250 CB 1.168 13 residues pruned to eliminate duplicates Z: 55 25.540 2.025 0.455 0.397 0.907 0.537 CA 1.450 33 residues pruned to eliminate duplicates Z: 6 2.732 1.714 0.645 0.100 0.800 0.400 CB 0.903 6 residues pruned to eliminate duplicates Z: 41 22.022 2.051 0.509 0.405 0.900 0.600 CA 1.381 38 residues pruned to eliminate duplicates Z: 6 3.587 1.458 0.210 0.383 1.000 0.600 C 1.030 6 residues pruned to eliminate duplicates Z: 34 16.922 2.013 0.433 0.377 0.879 0.485 CA 1.325 34 residues pruned to eliminate duplicates Z: 39 23.368 2.091 0.516 0.448 0.895 0.474 CA 1.410 38 residues pruned to eliminate duplicates Z: 8 6.598 1.839 0.350 0.479 1.000 0.571 CA 1.027 8 residues pruned to eliminate duplicates Z: 27 13.892 1.984 0.477 0.329 0.846 0.538 CA 1.326 27 residues pruned to eliminate duplicates Z: 30 18.390 2.001 0.606 0.372 0.862 0.552 CB 1.414 30 residues pruned to eliminate duplicates Z: 33 17.662 2.096 0.433 0.385 0.844 0.406 CA 1.391 33 residues pruned to eliminate duplicates Z: 32 20.307 2.110 0.455 0.376 0.968 0.581 CA 1.401 32 residues pruned to eliminate duplicates Z: 24 19.705 2.083 0.613 0.408 1.000 0.696 CA 1.348 24 residues pruned to eliminate duplicates Z: 37 21.894 2.084 0.506 0.412 0.944 0.556 CA 1.350 38 residues pruned to eliminate duplicates Z: 8 7.022 1.646 1.151 0.484 0.857 0.714 CA 0.889 8 residues pruned to eliminate duplicates Z: 25 12.983 1.960 0.636 0.319 0.792 0.458 CA 1.274 25 residues pruned to eliminate duplicates Z: 31 16.555 1.976 0.693 0.341 0.967 0.500 CA 1.111 32 residues pruned to eliminate duplicates Z: 6 3.203 1.690 0.622 0.429 0.800 0.600 CA 0.703 6 residues pruned to eliminate duplicates Z: 13 9.836 1.831 0.857 0.337 1.000 0.333 CA 0.998 13 residues pruned to eliminate duplicates Z: 25 10.667 1.979 0.502 0.280 0.833 0.625 CA 1.127 25 residues pruned to eliminate duplicates Z: 25 11.321 2.018 0.469 0.248 0.833 0.542 CA 1.251 25 residues pruned to eliminate duplicates Z: 65 24.066 1.976 0.557 0.372 0.891 0.578 CA 1.259 65 residues pruned to eliminate duplicates Z: 33 16.143 1.921 0.669 0.316 0.969 0.562 CA 1.126 33 residues pruned to eliminate duplicates Z: 16 6.896 1.957 0.283 0.229 0.867 0.333 CA 1.122 16 residues pruned to eliminate duplicates Z: 14 8.945 1.992 0.340 0.278 1.000 0.692 CA 1.195 14 residues pruned to eliminate duplicates Z: 24 13.932 1.968 0.586 0.319 0.870 0.391 CA 1.308 24 residues pruned to eliminate duplicates Z: 22 12.768 1.913 0.662 0.326 1.000 0.571 CA 1.061 22 residues pruned to eliminate duplicates Z: 26 10.562 1.955 0.500 0.278 0.840 0.480 CA 1.103 26 residues pruned to eliminate duplicates Z: 13 7.361 2.066 0.377 0.300 0.833 0.500 CA 1.120 13 residues pruned to eliminate duplicates Z: 18 14.484 2.012 0.694 0.355 0.941 0.529 CA 1.281 18 residues pruned to eliminate duplicates Z: 29 10.336 1.869 0.374 0.223 0.857 0.393 CA 1.228 29 residues pruned to eliminate duplicates Z: 16 8.762 1.960 0.433 0.280 0.867 0.333 CA 1.192 16 residues pruned to eliminate duplicates Z: 13 11.017 1.974 0.632 0.334 1.000 0.583 CA 1.183 13 residues pruned to eliminate duplicates Z: 25 12.364 1.935 0.559 0.306 0.833 0.542 CA 1.246 25 residues pruned to eliminate duplicates Z: 25 17.173 1.979 0.690 0.362 0.958 0.583 CA 1.269 25 residues pruned to eliminate duplicates Z: 21 9.939 1.821 0.832 0.366 0.850 0.600 CA 0.905 21 residues pruned to eliminate duplicates Z: 33 14.391 1.884 0.625 0.308 0.875 0.375 CA 1.175 33 residues pruned to eliminate duplicates Z: 23 11.127 1.811 0.450 0.350 0.955 0.545 CA 1.114 23 residues pruned to eliminate duplicates Z: 29 20.223 2.026 0.828 0.448 0.929 0.679 CA 1.172 29 residues pruned to eliminate duplicates Z: 59 23.657 1.959 0.571 0.407 0.897 0.517 CA 1.242 59 residues pruned to eliminate duplicates Z: 35 19.117 1.873 0.648 0.419 0.912 0.559 CA 1.267 35 residues pruned to eliminate duplicates Z: 35 17.538 1.918 0.592 0.382 0.882 0.588 CA 1.266 35 residues pruned to eliminate duplicates Z: 49 20.722 1.924 0.489 0.348 0.896 0.562 CA 1.374 49 residues pruned to eliminate duplicates Z: 71 28.179 2.022 0.565 0.385 0.886 0.571 CA 1.359 71 residues pruned to eliminate duplicates Z: 16 12.256 1.949 0.405 0.431 0.933 0.533 CA 1.330 16 residues pruned to eliminate duplicates Z: 61 18.544 1.897 0.481 0.310 0.867 0.450 CA 1.214 61 residues pruned to eliminate duplicates Z: 49 22.244 1.928 0.444 0.398 0.958 0.646 CA 1.340 49 residues pruned to eliminate duplicates Z: 32 17.119 1.962 0.524 0.384 0.935 0.484 CA 1.243 32 residues pruned to eliminate duplicates Z: 68 21.964 1.931 0.457 0.340 0.881 0.537 CA 1.290 68 residues pruned to eliminate duplicates Z: 35 14.867 1.916 0.588 0.376 0.853 0.647 CA 1.121 35 residues pruned to eliminate duplicates Z: 37 17.663 1.879 0.534 0.401 0.889 0.528 CA 1.275 37 residues pruned to eliminate duplicates Z: 45 17.614 1.898 0.394 0.395 0.909 0.568 CA 1.233 45 residues pruned to eliminate duplicates Z: 39 19.038 1.976 0.454 0.401 0.895 0.632 CA 1.334 39 residues pruned to eliminate duplicates Z: 71 28.540 2.019 0.584 0.406 0.886 0.543 CA 1.329 71 residues pruned to eliminate duplicates Z: 72 29.753 2.015 0.599 0.414 0.901 0.648 CA 1.331 73 residues pruned to eliminate duplicates Z: 6 2.611 1.476 0.560 0.137 0.800 0.200 N 0.995 6 residues pruned to eliminate duplicates Z: 33 16.600 1.958 0.393 0.373 0.938 0.594 CA 1.315 33 residues pruned to eliminate duplicates Z: 12 9.228 1.799 0.567 0.354 0.909 0.636 CA 1.272 12 residues pruned to eliminate duplicates Z: 48 20.814 1.941 0.526 0.372 0.915 0.532 CA 1.285 48 residues pruned to eliminate duplicates Z: 18 10.594 1.887 0.404 0.317 0.941 0.588 CA 1.261 18 residues pruned to eliminate duplicates Z: 31 15.970 1.941 0.516 0.415 0.867 0.600 CA 1.250 31 residues pruned to eliminate duplicates Z: 64 24.475 1.949 0.594 0.369 0.857 0.476 CA 1.332 64 residues pruned to eliminate duplicates Z: 36 15.154 1.880 0.456 0.368 0.886 0.571 CA 1.218 36 residues pruned to eliminate duplicates Z: 100 29.047 1.938 0.472 0.386 0.889 0.545 CA 1.299 95 residues pruned to eliminate duplicates Z: 6 2.508 1.233 0.799 0.284 0.800 0.400 C 0.806 6 residues pruned to eliminate duplicates Z: 90 28.680 1.966 0.542 0.367 0.888 0.551 CA 1.304 90 residues pruned to eliminate duplicates Z: 56 24.218 1.998 0.563 0.380 0.855 0.473 CA 1.389 56 residues pruned to eliminate duplicates Z: 16 11.113 1.863 0.341 0.421 0.933 0.533 CB 1.336 16 residues pruned to eliminate duplicates Z: 21 9.342 1.782 0.280 0.411 0.900 0.550 CB 1.117 21 residues pruned to eliminate duplicates Z: 46 20.018 2.014 0.509 0.368 0.822 0.422 CA 1.377 46 residues pruned to eliminate duplicates Z: 40 20.206 2.010 0.531 0.362 0.923 0.462 CA 1.322 40 residues pruned to eliminate duplicates Z: 38 19.795 2.037 0.452 0.401 0.919 0.541 CA 1.328 38 residues pruned to eliminate duplicates Z: 30 13.618 1.896 0.359 0.391 0.931 0.414 CA 1.183 30 residues pruned to eliminate duplicates Z: 10 8.307 1.709 0.598 0.354 0.889 0.889 N 1.337 10 residues pruned to eliminate duplicates Z: 64 24.203 1.974 0.520 0.366 0.841 0.476 CA 1.395 64 residues pruned to eliminate duplicates Z: 31 20.286 2.094 0.538 0.399 0.900 0.400 CA 1.422 31 residues pruned to eliminate duplicates Z: 33 19.101 2.038 0.484 0.398 0.938 0.438 CA 1.327 33 residues pruned to eliminate duplicates Z: 34 18.693 2.031 0.533 0.362 0.879 0.333 CA 1.378 34 residues pruned to eliminate duplicates Z: 26 10.024 1.760 0.396 0.389 0.760 0.480 CB 1.207 26 residues pruned to eliminate duplicates Z: 33 20.064 2.090 0.549 0.383 0.906 0.406 CA 1.369 33 residues pruned to eliminate duplicates Z: 34 18.359 1.983 0.617 0.402 0.879 0.424 CA 1.258 34 residues pruned to eliminate duplicates Z: 23 12.122 1.958 0.416 0.374 0.864 0.364 CA 1.235 23 residues pruned to eliminate duplicates Z: 18 13.243 2.024 0.569 0.441 0.882 0.706 CA 1.219 18 residues pruned to eliminate duplicates Z: 34 20.752 2.035 0.607 0.397 0.909 0.545 CA 1.355 34 residues pruned to eliminate duplicates Z: 25 17.231 2.036 0.588 0.382 0.917 0.542 CA 1.344 25 residues pruned to eliminate duplicates Z: 33 19.926 2.066 0.630 0.379 0.906 0.406 CA 1.313 33 residues pruned to eliminate duplicates Z: 11 7.207 1.947 0.670 0.430 0.900 0.500 CA 0.837 11 residues pruned to eliminate duplicates Z: 26 15.720 2.011 0.685 0.358 0.880 0.400 CA 1.229 26 residues pruned to eliminate duplicates Z: 32 19.512 2.081 0.597 0.407 0.839 0.419 CA 1.387 32 residues pruned to eliminate duplicates Z: 32 18.126 2.019 0.496 0.362 0.903 0.452 CA 1.384 32 residues pruned to eliminate duplicates Z: 31 18.688 2.087 0.577 0.331 0.933 0.267 CA 1.337 31 residues pruned to eliminate duplicates Z: 23 17.361 2.137 0.634 0.440 0.818 0.455 CA 1.379 23 residues pruned to eliminate duplicates Z: 32 20.577 2.081 0.588 0.407 0.903 0.484 CA 1.365 32 residues pruned to eliminate duplicates Z: 22 16.986 2.110 0.748 0.412 0.857 0.571 CA 1.286 22 residues pruned to eliminate duplicates Z: 32 20.471 2.060 0.672 0.408 0.935 0.452 CA 1.256 32 residues pruned to eliminate duplicates Z: 16 14.452 2.060 0.570 0.304 0.933 0.333 CA 1.538 16 residues pruned to eliminate duplicates Z: 18 10.693 2.082 0.467 0.285 0.765 0.412 CB 1.413 18 residues pruned to eliminate duplicates Z: 15 10.584 2.105 0.628 0.270 0.786 0.286 CB 1.364 15 residues pruned to eliminate duplicates Z: 28 15.750 1.991 0.643 0.431 0.852 0.481 CA 1.169 28 residues pruned to eliminate duplicates Z: 6 2.126 1.220 0.734 0.347 0.800 0.000 N 0.663 Z: 6 5.244 1.664 0.973 0.401 1.000 0.600 CA 0.792 6 residues pruned to eliminate duplicates Z: 29 17.929 2.041 0.604 0.349 0.857 0.714 CA 1.421 29 residues pruned to eliminate duplicates Z: 10 6.216 1.966 0.798 0.369 0.778 0.556 CA 0.867 10 residues pruned to eliminate duplicates Z: 30 12.703 1.862 0.617 0.274 0.897 0.586 CA 1.128 30 residues pruned to eliminate duplicates Z: 19 9.138 1.847 0.486 0.327 0.833 0.556 CA 1.138 19 residues pruned to eliminate duplicates Z: 12 8.922 2.017 0.556 0.299 1.000 0.455 CA 1.073 12 residues pruned to eliminate duplicates Z: 9 4.548 2.083 0.451 0.128 0.875 0.500 CA 0.967 9 residues pruned to eliminate duplicates Z: 35 18.162 1.971 0.547 0.318 0.912 0.618 CA 1.369 35 residues pruned to eliminate duplicates Z: 41 22.787 2.066 0.665 0.358 0.900 0.625 CA 1.357 41 residues pruned to eliminate duplicates Z: 33 19.087 2.021 0.631 0.379 0.875 0.656 CA 1.331 33 residues pruned to eliminate duplicates Z: 6 4.271 1.801 0.374 0.305 0.800 0.800 CA 1.199 6 residues pruned to eliminate duplicates Z: 45 19.425 1.986 0.555 0.337 0.886 0.545 CA 1.279 45 residues pruned to eliminate duplicates Z: 30 17.149 1.964 0.667 0.314 0.931 0.448 CA 1.284 30 residues pruned to eliminate duplicates Z: 42 20.358 2.054 0.579 0.341 0.878 0.585 CA 1.328 42 residues pruned to eliminate duplicates Z: 42 19.088 2.036 0.545 0.361 0.902 0.537 CA 1.219 42 residues pruned to eliminate duplicates Z: 30 16.263 1.963 0.598 0.381 0.931 0.517 CA 1.173 30 residues pruned to eliminate duplicates Z: 43 19.060 1.994 0.648 0.333 0.810 0.524 CA 1.327 43 residues pruned to eliminate duplicates Z: 9 4.476 1.880 0.556 0.149 0.750 0.250 CB 1.112 9 residues pruned to eliminate duplicates Z: 38 19.775 2.084 0.671 0.356 0.838 0.568 CA 1.301 38 residues pruned to eliminate duplicates Z: 42 21.764 2.044 0.627 0.370 0.902 0.561 CA 1.302 42 residues pruned to eliminate duplicates Z: 30 15.113 1.995 0.479 0.358 0.862 0.552 CA 1.286 30 residues pruned to eliminate duplicates Z: 41 22.062 2.071 0.618 0.347 0.925 0.475 CA 1.328 41 residues pruned to eliminate duplicates Z: 41 24.406 2.082 0.644 0.417 0.900 0.475 CA 1.366 41 residues pruned to eliminate duplicates Z: 41 21.183 2.050 0.565 0.373 0.900 0.600 CA 1.329 41 residues pruned to eliminate duplicates Z: 42 18.945 2.000 0.612 0.347 0.878 0.585 CA 1.234 42 residues pruned to eliminate duplicates Z: 42 18.961 2.022 0.539 0.375 0.878 0.537 CA 1.239 42 residues pruned to eliminate duplicates Z: 38 23.178 2.030 0.658 0.407 0.919 0.568 CA 1.358 38 residues pruned to eliminate duplicates Z: 32 17.356 1.957 0.607 0.362 0.871 0.613 CA 1.321 32 residues pruned to eliminate duplicates Z: 18 13.032 2.029 0.605 0.411 0.882 0.529 CA 1.208 18 residues pruned to eliminate duplicates Z: 42 17.734 2.052 0.410 0.384 0.854 0.561 CA 1.268 42 residues pruned to eliminate duplicates Z: 41 20.512 2.089 0.605 0.367 0.875 0.700 CA 1.274 41 residues pruned to eliminate duplicates Z: 41 19.364 2.077 0.572 0.355 0.850 0.525 CA 1.291 41 residues pruned to eliminate duplicates Z: 41 18.261 2.055 0.548 0.339 0.825 0.525 CA 1.311 41 residues pruned to eliminate duplicates Z: 6 4.582 1.801 0.329 0.497 0.800 0.400 CA 1.073 Z: 6 2.366 1.554 0.180 0.385 1.000 0.400 CB 0.652 6 residues pruned to eliminate duplicates Z: 24 21.653 1.898 1.065 0.491 0.870 0.565 CA 1.337 24 residues pruned to eliminate duplicates Z: 16 16.648 1.899 0.991 0.521 0.867 0.667 CB 1.284 16 residues pruned to eliminate duplicates Z: 59 20.534 1.929 0.429 0.396 0.828 0.500 CA 1.320 59 residues pruned to eliminate duplicates Z: 27 14.321 1.967 0.383 0.393 0.846 0.654 CB 1.367 27 residues pruned to eliminate duplicates Z: 47 20.306 2.016 0.600 0.413 0.848 0.522 CA 1.199 47 residues pruned to eliminate duplicates Z: 53 21.894 2.038 0.455 0.365 0.904 0.500 CA 1.311 53 residues pruned to eliminate duplicates Z: 23 11.294 1.926 0.445 0.370 0.864 0.455 CA 1.151 23 residues pruned to eliminate duplicates Z: 31 17.965 2.089 0.521 0.393 0.900 0.567 CA 1.285 31 residues pruned to eliminate duplicates Z: 61 26.807 1.963 0.617 0.403 0.900 0.550 CA 1.342 61 residues pruned to eliminate duplicates Z: 15 15.424 2.205 0.782 0.493 0.929 0.714 CA 1.137 15 residues pruned to eliminate duplicates Z: 70 25.959 1.915 0.566 0.389 0.884 0.478 CA 1.326 70 residues pruned to eliminate duplicates Z: 39 18.693 2.007 0.576 0.399 0.842 0.579 CA 1.267 39 residues pruned to eliminate duplicates Z: 19 13.928 2.148 0.565 0.442 0.778 0.611 CA 1.333 19 residues pruned to eliminate duplicates Z: 54 21.567 1.961 0.532 0.423 0.906 0.528 CA 1.180 54 residues pruned to eliminate duplicates Z: 37 17.003 2.082 0.602 0.364 0.889 0.500 CA 1.106 37 residues pruned to eliminate duplicates Z: 58 22.869 1.972 0.599 0.364 0.895 0.561 CA 1.243 57 residues pruned to eliminate duplicates Z: 6 2.570 1.688 0.652 0.189 0.600 0.000 CA 0.996 6 residues pruned to eliminate duplicates Z: 21 14.426 2.134 0.426 0.421 0.950 0.550 CA 1.212 21 residues pruned to eliminate duplicates Z: 39 19.588 2.012 0.635 0.375 0.921 0.553 CA 1.199 39 residues pruned to eliminate duplicates Z: 51 21.336 1.988 0.529 0.394 0.920 0.640 CA 1.207 51 residues pruned to eliminate duplicates Z: 52 26.009 2.023 0.615 0.425 0.922 0.549 CA 1.308 57 residues pruned to eliminate duplicates Z: 6 3.196 1.673 0.174 0.419 1.000 0.800 CA 0.791 6 residues pruned to eliminate duplicates Z: 44 22.442 2.052 0.528 0.395 0.953 0.628 CA 1.278 44 residues pruned to eliminate duplicates Z: 34 14.350 1.995 0.429 0.337 0.848 0.394 CA 1.234 34 residues pruned to eliminate duplicates Z: 22 16.288 2.114 0.656 0.448 0.905 0.429 CA 1.183 22 residues pruned to eliminate duplicates Z: 34 17.672 1.972 0.531 0.363 0.939 0.515 CA 1.256 28 residues pruned to eliminate duplicates Z: 6 2.115 1.688 0.500 0.245 0.800 0.400 CA 0.627 6 residues pruned to eliminate duplicates Z: 55 22.702 1.975 0.643 0.365 0.870 0.537 CA 1.265 55 residues pruned to eliminate duplicates Z: 29 12.466 1.965 0.359 0.278 0.893 0.500 CA 1.269 29 residues pruned to eliminate duplicates Z: 20 9.206 1.859 0.510 0.313 0.895 0.316 CA 1.034 20 residues pruned to eliminate duplicates Z: 20 13.890 2.046 0.693 0.424 0.947 0.632 CA 1.051 20 residues pruned to eliminate duplicates Z: 24 12.324 1.911 0.724 0.378 0.826 0.435 CA 1.075 24 residues pruned to eliminate duplicates Z: 25 11.575 1.919 0.289 0.365 0.875 0.458 CA 1.262 25 residues pruned to eliminate duplicates Z: 40 18.250 1.986 0.476 0.390 0.846 0.385 CB 1.323 40 residues pruned to eliminate duplicates Z: 7 3.139 1.660 0.246 0.397 0.667 0.167 CA 1.036 7 residues pruned to eliminate duplicates Z: 12 5.083 1.842 0.058 0.295 0.727 0.091 N 1.361 12 residues pruned to eliminate duplicates Z: 12 8.915 1.903 0.515 0.394 0.727 0.545 N 1.435 12 residues pruned to eliminate duplicates Z: 19 13.734 1.779 0.458 0.489 1.000 0.556 CA 1.262 19 residues pruned to eliminate duplicates Z: 36 17.006 1.811 0.489 0.379 0.914 0.543 CB 1.326 36 residues pruned to eliminate duplicates Z: 20 15.942 1.916 0.595 0.459 0.895 0.474 CB 1.395 20 residues pruned to eliminate duplicates Z: 13 10.941 1.803 0.526 0.480 0.833 0.583 CB 1.405 13 residues pruned to eliminate duplicates Z: 12 10.530 1.842 0.446 0.432 0.909 0.727 CA 1.406 12 residues pruned to eliminate duplicates Z: 17 9.046 1.886 0.193 0.248 0.875 0.375 CB 1.535 17 residues pruned to eliminate duplicates Z: 40 18.215 1.853 0.486 0.430 0.846 0.513 CB 1.346 40 residues pruned to eliminate duplicates Z: 31 17.235 1.874 0.565 0.364 0.867 0.467 CA 1.432 31 residues pruned to eliminate duplicates Z: 29 14.437 1.824 0.317 0.427 0.893 0.429 N 1.372 29 residues pruned to eliminate duplicates Z: 28 17.738 1.938 0.613 0.384 0.852 0.481 CB 1.449 28 residues pruned to eliminate duplicates Z: 29 16.025 1.822 0.484 0.396 0.857 0.429 CB 1.457 29 residues pruned to eliminate duplicates Z: 70 26.404 1.969 0.516 0.409 0.841 0.551 CA 1.394 70 residues pruned to eliminate duplicates Z: 28 16.992 1.928 0.542 0.421 0.815 0.407 CB 1.466 28 residues pruned to eliminate duplicates Z: 25 13.415 1.863 0.356 0.393 0.833 0.458 CA 1.457 25 residues pruned to eliminate duplicates Z: 66 20.596 1.932 0.515 0.320 0.892 0.477 CA 1.192 66 residues pruned to eliminate duplicates Z: 58 22.564 1.987 0.484 0.379 0.947 0.561 CA 1.216 58 residues pruned to eliminate duplicates Z: 25 10.631 1.862 0.753 0.295 0.875 0.458 CA 0.956 25 residues pruned to eliminate duplicates 395 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 77 D: 23 E: 73 F: 70 G: 24 H: 110 CC for partial structure against native data = 35.24 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.597, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.732, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.741, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.751, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.754, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.758, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.758, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.759, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.759, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2179 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 457 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 17.586 1.982 0.534 0.342 0.828 0.517 CA 1.542 B: 21 11.373 1.851 0.527 0.327 0.750 0.450 CA 1.450 21 residues pruned to eliminate duplicates C: 46 18.741 1.982 0.627 0.361 0.844 0.578 CA 1.192 D: 54 17.628 1.860 0.662 0.308 0.887 0.547 CA 1.094 E: 25 18.136 2.011 0.563 0.413 0.917 0.708 CB 1.408 F: 22 12.550 1.986 0.504 0.283 0.857 0.286 CB 1.366 22 residues pruned to eliminate duplicates G: 12 8.963 1.698 0.456 0.439 1.000 0.545 CB 1.163 H: 65 23.197 1.993 0.490 0.361 0.875 0.594 CA 1.296 71 residues pruned to eliminate duplicates I: 6 6.161 1.783 0.806 0.498 0.600 0.600 CA 1.429 J: 27 15.098 1.979 0.502 0.428 0.885 0.577 CA 1.213 27 residues pruned to eliminate duplicates K: 17 12.012 1.942 0.342 0.403 0.875 0.438 CB 1.459 L: 11 5.295 1.965 0.470 0.238 0.700 0.500 CA 1.123 11 residues pruned to eliminate duplicates M: 26 10.863 1.980 0.316 0.345 0.920 0.560 CA 1.072 N: 15 14.818 1.950 0.866 0.495 0.857 0.571 CB 1.276 6 residues pruned to eliminate duplicates O: 11 8.995 1.760 0.242 0.488 1.000 0.500 CB 1.317 11 residues pruned to eliminate duplicates P: 26 16.168 1.774 0.565 0.436 0.920 0.400 CA 1.353 Q: 57 26.362 1.996 0.519 0.444 0.911 0.589 CA 1.352 17 residues pruned to eliminate duplicates R: 67 25.794 2.041 0.508 0.427 0.909 0.561 CA 1.224 29 residues pruned to eliminate duplicates S: 70 22.980 1.936 0.431 0.418 0.913 0.536 CA 1.191 75 residues pruned to eliminate duplicates T: 36 19.751 2.081 0.617 0.412 0.886 0.600 CA 1.228 36 residues pruned to eliminate duplicates U: 17 15.553 2.008 0.512 0.456 0.875 0.500 CA 1.530 17 residues pruned to eliminate duplicates V: 20 11.795 1.943 0.589 0.435 0.789 0.579 CB 1.187 20 residues pruned to eliminate duplicates W: 51 23.682 1.932 0.487 0.412 0.880 0.620 CA 1.452 51 residues pruned to eliminate duplicates X: 24 19.324 2.012 0.656 0.454 0.913 0.609 CB 1.388 24 residues pruned to eliminate duplicates Y: 14 9.145 1.824 0.345 0.487 0.846 0.538 CA 1.237 Z: 21 10.234 2.005 0.226 0.383 0.950 0.600 CA 1.110 14 residues pruned to eliminate duplicates Z: 8 10.344 1.874 0.488 0.617 1.000 0.571 CA 1.255 8 residues pruned to eliminate duplicates Z: 77 25.940 1.903 0.544 0.391 0.895 0.526 CA 1.271 77 residues pruned to eliminate duplicates Z: 7 9.051 2.053 0.467 0.600 1.000 0.500 CA 1.116 7 residues pruned to eliminate duplicates Z: 25 14.947 1.910 0.546 0.410 0.875 0.500 CA 1.297 25 residues pruned to eliminate duplicates Z: 49 22.601 1.990 0.590 0.346 0.917 0.562 CA 1.330 15 residues pruned to eliminate duplicates Z: 11 8.360 2.050 0.142 0.484 0.900 0.700 CB 1.275 11 residues pruned to eliminate duplicates Z: 41 23.692 1.938 0.745 0.392 0.925 0.525 CA 1.342 35 residues pruned to eliminate duplicates Z: 32 14.908 1.995 0.474 0.475 0.935 0.645 CA 0.998 32 residues pruned to eliminate duplicates Z: 22 16.319 2.061 0.665 0.378 0.952 0.524 CA 1.241 22 residues pruned to eliminate duplicates Z: 72 30.745 1.966 0.558 0.442 0.901 0.577 CA 1.403 53 residues pruned to eliminate duplicates Z: 11 12.628 1.872 0.509 0.469 1.000 0.600 CB 1.458 12 residues pruned to eliminate duplicates Z: 26 9.805 1.914 0.270 0.346 0.880 0.560 CA 1.084 26 residues pruned to eliminate duplicates Z: 38 17.690 2.058 0.574 0.390 0.946 0.405 CA 1.066 38 residues pruned to eliminate duplicates Z: 12 6.589 1.636 0.684 0.316 0.727 0.455 CA 1.215 12 residues pruned to eliminate duplicates Z: 8 9.547 1.816 0.463 0.608 0.857 0.571 CA 1.430 8 residues pruned to eliminate duplicates Z: 17 10.017 1.776 0.643 0.342 0.875 0.375 CA 1.165 17 residues pruned to eliminate duplicates Z: 36 17.518 1.925 0.492 0.438 0.857 0.457 CB 1.282 36 residues pruned to eliminate duplicates Z: 6 8.061 1.982 0.291 0.651 1.000 0.800 CA 1.223 6 residues pruned to eliminate duplicates Z: 40 22.380 1.986 0.598 0.410 0.923 0.590 CA 1.345 40 residues pruned to eliminate duplicates Z: 6 6.907 1.737 0.369 0.697 0.800 0.800 CB 1.357 Z: 6 4.186 1.567 0.690 0.450 1.000 0.800 CB 0.744 6 residues pruned to eliminate duplicates Z: 9 4.775 1.703 0.068 0.440 1.000 0.500 CA 0.987 Z: 25 16.912 1.974 0.446 0.452 0.875 0.500 CA 1.452 25 residues pruned to eliminate duplicates Z: 54 21.351 1.959 0.607 0.355 0.849 0.604 CA 1.283 87 residues pruned to eliminate duplicates Z: 18 10.471 1.895 0.507 0.444 0.765 0.412 CA 1.232 15 residues pruned to eliminate duplicates Z: 21 11.174 1.940 0.259 0.282 0.900 0.550 CB 1.453 21 residues pruned to eliminate duplicates Z: 29 15.446 2.045 0.494 0.388 0.857 0.607 CA 1.256 29 residues pruned to eliminate duplicates Z: 22 17.685 1.978 0.619 0.498 0.905 0.571 CA 1.335 17 residues pruned to eliminate duplicates Z: 6 3.044 1.626 -0.279 0.480 1.000 0.600 O 1.186 Z: 70 28.885 2.071 0.596 0.393 0.928 0.594 CA 1.270 66 residues pruned to eliminate duplicates Z: 37 17.827 1.972 0.435 0.396 0.889 0.556 CA 1.318 22 residues pruned to eliminate duplicates Z: 6 2.335 1.633 0.191 0.577 0.800 0.600 CA 0.623 6 residues pruned to eliminate duplicates Z: 34 19.073 2.039 0.588 0.322 0.879 0.606 CA 1.419 35 residues pruned to eliminate duplicates Z: 52 26.593 1.996 0.579 0.438 0.922 0.529 CA 1.367 52 residues pruned to eliminate duplicates Z: 33 17.535 1.967 0.402 0.433 0.938 0.594 CA 1.286 33 residues pruned to eliminate duplicates Z: 12 12.367 1.721 0.957 0.490 0.909 0.364 CA 1.230 15 residues pruned to eliminate duplicates Z: 17 11.571 1.924 0.735 0.458 0.812 0.562 CA 1.113 17 residues pruned to eliminate duplicates Z: 6 5.420 1.554 0.287 0.830 1.000 0.400 N 0.911 Z: 41 21.093 1.979 0.529 0.441 0.875 0.525 CA 1.339 41 residues pruned to eliminate duplicates 6 1.521 1.659 0.829 0.457 0.800 0.400 CB 0.293 ? Z: 13 10.141 1.735 0.612 0.473 0.833 0.667 CA 1.291 13 residues pruned to eliminate duplicates Z: 14 12.163 1.830 0.804 0.431 0.923 0.538 CA 1.189 37 residues pruned to eliminate duplicates Z: 18 11.074 1.859 0.270 0.377 0.941 0.529 CA 1.378 18 residues pruned to eliminate duplicates Z: 7 7.886 1.616 0.712 0.727 0.833 0.667 CA 1.138 8 residues pruned to eliminate duplicates Z: 55 24.240 1.969 0.509 0.425 0.870 0.556 CA 1.379 55 residues pruned to eliminate duplicates Z: 20 17.191 2.081 0.729 0.454 0.947 0.579 CA 1.213 20 residues pruned to eliminate duplicates Z: 33 18.711 1.924 0.642 0.424 0.969 0.500 CA 1.170 33 residues pruned to eliminate duplicates Z: 9 8.045 1.884 0.778 0.491 0.750 0.625 CA 1.142 9 residues pruned to eliminate duplicates Z: 7 4.307 1.685 -0.014 0.665 0.833 0.833 CB 1.090 Z: 21 10.282 1.887 0.608 0.389 0.850 0.650 CA 1.002 21 residues pruned to eliminate duplicates Z: 8 4.726 1.776 0.293 0.490 1.000 0.714 CB 0.786 8 residues pruned to eliminate duplicates Z: 18 10.675 1.819 0.668 0.442 0.824 0.588 CA 1.100 18 residues pruned to eliminate duplicates Z: 16 7.763 1.803 0.383 0.395 0.800 0.533 CB 1.124 16 residues pruned to eliminate duplicates Z: 6 7.897 1.857 0.532 0.436 1.000 0.800 CA 1.325 Z: 7 3.965 1.456 0.893 0.355 0.833 0.333 N 0.824 Z: 8 5.892 1.852 0.727 0.492 0.571 0.286 CA 1.229 8 residues pruned to eliminate duplicates Z: 6 5.440 1.814 0.305 0.424 1.000 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 7 10.188 1.885 0.324 0.718 1.000 0.833 CA 1.368 7 residues pruned to eliminate duplicates Z: 16 7.224 1.623 0.373 0.290 0.800 0.400 CA 1.325 6 1.216 1.660 0.473 0.433 0.600 0.400 CB 0.397 ? Z: 13 5.893 1.649 0.320 0.303 0.833 0.417 CB 1.167 13 residues pruned to eliminate duplicates Z: 66 26.622 1.928 0.551 0.345 0.923 0.538 CB 1.416 66 residues pruned to eliminate duplicates Z: 16 13.710 1.898 0.425 0.512 1.000 0.600 CA 1.294 16 residues pruned to eliminate duplicates Z: 27 18.723 2.029 0.520 0.398 0.885 0.577 CA 1.498 27 residues pruned to eliminate duplicates Z: 26 15.353 1.885 0.453 0.457 0.920 0.600 CA 1.273 26 residues pruned to eliminate duplicates Z: 19 9.309 1.638 0.248 0.437 0.889 0.333 CB 1.288 19 residues pruned to eliminate duplicates Z: 7 2.647 1.341 0.389 0.332 0.667 0.333 CA 1.045 Z: 8 6.047 1.876 0.409 0.470 1.000 0.857 CB 0.891 8 residues pruned to eliminate duplicates Z: 7 11.106 2.025 0.530 0.801 1.000 0.833 CA 1.125 7 residues pruned to eliminate duplicates Z: 7 5.270 1.502 0.425 0.649 0.833 0.500 CA 1.050 7 residues pruned to eliminate duplicates Z: 35 17.618 2.053 0.490 0.343 0.853 0.559 CA 1.374 34 residues pruned to eliminate duplicates Z: 6 6.037 1.802 0.213 0.651 0.800 0.600 O 1.340 6 residues pruned to eliminate duplicates Z: 7 5.374 1.648 0.141 0.577 0.833 0.500 CB 1.300 6 residues pruned to eliminate duplicates Z: 65 24.250 1.929 0.468 0.410 0.891 0.562 CA 1.321 65 residues pruned to eliminate duplicates Z: 11 16.361 1.905 0.657 0.607 1.000 0.800 CA 1.480 11 residues pruned to eliminate duplicates Z: 59 23.555 2.064 0.503 0.409 0.845 0.448 CA 1.298 59 residues pruned to eliminate duplicates Z: 27 10.866 1.961 0.367 0.414 0.808 0.500 CA 1.077 27 residues pruned to eliminate duplicates Z: 7 7.544 1.936 0.636 0.605 0.833 0.833 CA 1.055 7 residues pruned to eliminate duplicates 6 1.208 1.436 0.168 0.398 0.800 0.400 O 0.448 ? Z: 11 8.121 2.016 0.524 0.426 0.900 0.500 CA 1.003 11 residues pruned to eliminate duplicates Z: 23 17.557 2.071 0.697 0.394 0.909 0.591 CA 1.311 22 residues pruned to eliminate duplicates Z: 16 8.034 1.833 0.319 0.251 0.867 0.467 CA 1.319 16 residues pruned to eliminate duplicates Z: 6 8.241 1.837 0.737 0.628 0.800 0.600 CB 1.279 6 residues pruned to eliminate duplicates Z: 13 10.519 1.852 0.316 0.483 0.833 0.500 CA 1.521 13 residues pruned to eliminate duplicates Z: 59 22.582 2.076 0.521 0.393 0.879 0.569 CA 1.195 59 residues pruned to eliminate duplicates Z: 48 22.754 1.982 0.585 0.388 0.894 0.596 CB 1.332 48 residues pruned to eliminate duplicates Z: 11 9.267 1.934 0.476 0.425 0.900 0.800 CA 1.233 12 residues pruned to eliminate duplicates Z: 33 18.413 2.013 0.496 0.414 0.875 0.500 CA 1.351 34 residues pruned to eliminate duplicates Z: 41 23.855 2.094 0.748 0.392 0.875 0.575 CA 1.321 41 residues pruned to eliminate duplicates Z: 10 11.327 1.914 0.440 0.575 0.889 0.667 CA 1.434 10 residues pruned to eliminate duplicates Z: 43 28.040 2.140 0.725 0.427 0.905 0.643 CA 1.397 43 residues pruned to eliminate duplicates Z: 7 5.701 1.572 0.961 0.486 0.667 0.500 C 1.149 Z: 15 13.017 1.985 0.533 0.552 0.786 0.714 CB 1.382 14 residues pruned to eliminate duplicates Z: 8 5.379 1.764 -0.150 0.687 0.857 0.571 CB 1.333 7 residues pruned to eliminate duplicates Z: 20 11.348 2.023 0.369 0.273 0.842 0.579 CA 1.444 20 residues pruned to eliminate duplicates Z: 11 3.660 1.594 0.162 0.362 0.700 0.300 CB 1.036 Z: 11 10.993 1.733 0.703 0.567 1.000 0.600 CA 1.104 11 residues pruned to eliminate duplicates Z: 12 14.043 1.946 0.749 0.567 1.000 0.545 CA 1.165 12 residues pruned to eliminate duplicates Z: 46 17.524 1.920 0.581 0.356 0.822 0.533 CA 1.223 46 residues pruned to eliminate duplicates Z: 38 21.816 2.038 0.701 0.399 0.892 0.595 CA 1.290 38 residues pruned to eliminate duplicates Z: 32 18.007 1.970 0.462 0.416 0.871 0.613 CA 1.407 32 residues pruned to eliminate duplicates Z: 6 7.191 1.781 0.382 0.719 1.000 1.000 CA 1.072 Z: 21 11.829 1.876 0.446 0.365 0.800 0.550 CA 1.409 21 residues pruned to eliminate duplicates Z: 21 10.117 1.748 0.453 0.404 0.900 0.500 CB 1.095 19 residues pruned to eliminate duplicates Z: 22 18.877 2.073 0.646 0.450 1.000 0.667 CA 1.271 22 residues pruned to eliminate duplicates Z: 12 10.798 2.132 0.659 0.545 0.818 0.727 CA 1.077 12 residues pruned to eliminate duplicates Z: 11 6.189 1.760 0.272 0.424 0.900 0.800 CA 1.051 11 residues pruned to eliminate duplicates Z: 13 8.437 1.982 0.339 0.301 0.917 0.583 CB 1.250 13 residues pruned to eliminate duplicates Z: 32 20.135 2.103 0.536 0.383 0.935 0.613 CA 1.356 33 residues pruned to eliminate duplicates Z: 20 11.560 1.925 0.307 0.356 0.895 0.579 CA 1.376 20 residues pruned to eliminate duplicates Z: 6 10.369 1.924 0.260 0.753 1.000 1.000 CB 1.527 6 1.926 1.390 0.173 0.285 0.800 0.600 CA 0.842 ? Z: 6 2.951 1.466 0.441 0.508 0.600 0.600 CB 1.033 6 residues pruned to eliminate duplicates Z: 6 3.769 1.437 0.709 0.659 1.000 0.800 CA 0.592 6 residues pruned to eliminate duplicates Z: 17 11.402 1.833 0.535 0.416 0.875 0.438 CA 1.265 17 residues pruned to eliminate duplicates Z: 18 15.634 1.975 0.465 0.456 0.882 0.529 CA 1.554 18 residues pruned to eliminate duplicates Z: 71 26.261 1.963 0.584 0.389 0.871 0.586 CA 1.303 107 residues pruned to eliminate duplicates Z: 8 3.889 1.679 0.418 0.454 0.857 0.429 CA 0.755 Z: 22 15.792 2.047 0.391 0.405 1.000 0.476 CA 1.337 22 residues pruned to eliminate duplicates Z: 12 4.921 1.571 0.612 0.302 0.636 0.636 CA 1.148 4 residues pruned to eliminate duplicates Z: 14 9.887 1.969 0.506 0.299 0.846 0.462 CA 1.368 15 residues pruned to eliminate duplicates Z: 9 5.451 1.533 0.600 0.491 0.750 0.625 CA 1.057 9 residues pruned to eliminate duplicates Z: 33 16.130 1.974 0.608 0.389 0.938 0.625 CA 1.077 33 residues pruned to eliminate duplicates Z: 9 4.211 1.552 0.336 0.396 0.750 0.625 CB 1.068 Z: 22 10.498 1.850 0.375 0.424 0.905 0.524 CA 1.078 22 residues pruned to eliminate duplicates Z: 7 2.406 1.641 0.250 0.561 0.833 0.667 CB 0.541 7 residues pruned to eliminate duplicates Z: 50 19.613 1.883 0.535 0.386 0.857 0.510 CA 1.277 50 residues pruned to eliminate duplicates Z: 6 3.070 1.518 0.760 0.620 0.800 0.800 N 0.574 Z: 12 5.113 1.821 0.389 0.354 0.727 0.455 CA 0.982 12 residues pruned to eliminate duplicates Z: 20 8.131 1.721 0.346 0.309 0.842 0.368 CB 1.181 20 residues pruned to eliminate duplicates Z: 28 17.489 2.077 0.618 0.416 0.963 0.556 CA 1.137 28 residues pruned to eliminate duplicates Z: 24 14.575 1.958 0.383 0.488 0.957 0.696 CB 1.188 24 residues pruned to eliminate duplicates Z: 27 12.497 1.835 0.711 0.373 0.885 0.462 CA 1.011 27 residues pruned to eliminate duplicates Z: 9 6.960 1.824 0.216 0.471 1.000 0.625 CB 1.143 5 residues pruned to eliminate duplicates Z: 76 24.067 1.889 0.485 0.343 0.867 0.533 CA 1.356 76 residues pruned to eliminate duplicates Z: 7 4.378 1.518 0.148 0.511 1.000 0.833 CB 1.014 Z: 6 2.096 1.373 -0.189 0.458 1.000 0.400 CA 0.878 Z: 10 15.264 1.840 1.072 0.557 1.000 0.556 CB 1.263 Z: 14 9.684 1.833 0.599 0.413 0.846 0.615 CA 1.186 14 residues pruned to eliminate duplicates Z: 7 5.304 1.681 0.111 0.490 0.833 0.667 CB 1.406 Z: 22 16.198 2.071 0.609 0.413 0.952 0.714 CA 1.219 22 residues pruned to eliminate duplicates Z: 60 24.453 1.935 0.579 0.394 0.949 0.542 CA 1.227 60 residues pruned to eliminate duplicates Z: 38 19.101 2.034 0.632 0.378 0.892 0.676 CA 1.208 38 residues pruned to eliminate duplicates Z: 8 4.408 1.373 0.570 0.691 1.000 0.714 CA 0.649 8 residues pruned to eliminate duplicates Z: 18 11.546 1.939 0.620 0.408 0.765 0.412 CB 1.284 18 residues pruned to eliminate duplicates Z: 24 13.354 1.869 0.479 0.412 0.870 0.565 CB 1.271 24 residues pruned to eliminate duplicates Z: 14 6.727 1.949 0.170 0.356 0.769 0.462 CA 1.242 14 residues pruned to eliminate duplicates Z: 20 18.514 2.068 0.750 0.422 0.947 0.632 CA 1.343 20 residues pruned to eliminate duplicates Z: 6 3.167 1.392 0.087 0.684 1.000 0.800 CB 0.790 Z: 15 16.477 2.017 0.649 0.440 0.929 0.786 CA 1.517 15 residues pruned to eliminate duplicates Z: 6 5.449 1.599 0.200 0.692 1.000 0.800 CB 1.066 7 residues pruned to eliminate duplicates Z: 53 22.007 1.935 0.492 0.372 0.865 0.500 CB 1.401 53 residues pruned to eliminate duplicates 6 1.789 1.432 0.055 0.446 0.600 0.400 CA 0.933 ? Z: 37 20.409 2.023 0.645 0.424 0.833 0.500 CA 1.328 37 residues pruned to eliminate duplicates Z: 10 6.392 1.771 0.489 0.437 0.778 0.667 CB 1.109 Z: 39 20.157 1.957 0.544 0.475 0.921 0.579 CA 1.206 39 residues pruned to eliminate duplicates Z: 52 27.174 1.923 0.697 0.428 0.941 0.686 CA 1.335 55 residues pruned to eliminate duplicates Z: 17 14.691 1.995 0.645 0.468 0.938 0.562 CB 1.232 17 residues pruned to eliminate duplicates Z: 20 16.423 1.920 0.821 0.442 0.842 0.579 CA 1.359 20 residues pruned to eliminate duplicates Z: 19 8.364 1.903 0.176 0.437 0.944 0.389 CA 0.996 19 residues pruned to eliminate duplicates Z: 12 6.437 1.766 0.329 0.275 0.818 0.455 N 1.303 12 residues pruned to eliminate duplicates Z: 24 12.541 1.937 0.398 0.402 0.870 0.391 CA 1.232 24 residues pruned to eliminate duplicates Z: 10 6.000 1.763 0.367 0.384 0.889 0.556 CA 1.056 10 residues pruned to eliminate duplicates 7 0.894 1.299 0.524 0.303 0.500 0.333 CA 0.460 ? Z: 27 15.560 2.032 0.600 0.392 0.846 0.615 CA 1.243 27 residues pruned to eliminate duplicates Z: 31 14.366 2.016 0.491 0.341 0.867 0.700 CA 1.196 31 residues pruned to eliminate duplicates Z: 13 11.197 1.806 0.670 0.404 0.833 0.333 CB 1.423 13 residues pruned to eliminate duplicates Z: 6 4.438 1.534 0.881 0.222 1.000 0.200 CA 0.953 6 residues pruned to eliminate duplicates Z: 16 11.811 1.710 0.727 0.469 0.867 0.600 CB 1.230 16 residues pruned to eliminate duplicates Z: 12 3.779 1.549 -0.116 0.510 0.909 0.636 CB 0.907 Z: 16 10.813 1.796 0.408 0.432 0.933 0.667 CB 1.269 15 residues pruned to eliminate duplicates Z: 8 4.683 1.570 0.404 0.445 0.857 0.429 CA 0.992 Z: 9 9.212 1.708 0.888 0.588 0.875 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 55 21.449 1.835 0.568 0.374 0.926 0.537 CA 1.253 55 residues pruned to eliminate duplicates Z: 19 14.557 2.066 0.620 0.335 0.944 0.389 CA 1.299 19 residues pruned to eliminate duplicates Z: 14 13.645 1.949 0.668 0.496 0.846 0.538 CA 1.382 Z: 6 6.671 1.535 1.492 0.388 0.800 0.400 CB 1.097 Z: 27 11.100 1.992 0.318 0.223 0.808 0.346 CA 1.421 27 residues pruned to eliminate duplicates Z: 6 6.462 1.594 0.898 0.440 1.000 0.600 CA 1.016 Z: 15 9.830 1.812 0.910 0.431 0.786 0.643 CA 1.037 15 residues pruned to eliminate duplicates Z: 17 21.530 2.099 0.736 0.476 0.938 0.625 CB 1.615 17 residues pruned to eliminate duplicates Z: 21 8.785 1.860 0.389 0.290 0.850 0.550 CA 1.132 21 residues pruned to eliminate duplicates 9 1.538 1.691 -0.150 0.206 0.625 0.375 CA 0.856 ? Z: 25 10.675 1.859 0.460 0.309 0.958 0.542 CA 1.035 25 residues pruned to eliminate duplicates Z: 10 4.497 1.529 0.289 0.379 0.889 0.333 CA 0.973 Z: 6 4.441 1.400 0.575 0.690 1.000 0.800 CB 0.757 Z: 6 3.498 1.443 0.728 0.402 0.600 0.400 N 1.159 Z: 28 13.601 1.914 0.577 0.386 0.889 0.556 CA 1.101 28 residues pruned to eliminate duplicates Z: 14 4.856 1.586 -0.062 0.435 0.769 0.538 N 1.260 14 residues pruned to eliminate duplicates Z: 6 2.453 1.296 0.387 0.386 0.800 0.600 CA 0.861 Z: 12 9.325 1.800 0.755 0.401 0.909 0.455 CA 1.087 12 residues pruned to eliminate duplicates Z: 22 16.149 1.992 0.708 0.416 0.905 0.476 CA 1.250 22 residues pruned to eliminate duplicates Z: 8 4.101 1.419 0.532 0.270 0.857 0.286 CA 1.081 Z: 69 27.425 2.005 0.672 0.404 0.868 0.529 CA 1.265 69 residues pruned to eliminate duplicates Z: 41 19.301 2.030 0.598 0.369 0.875 0.550 CA 1.238 41 residues pruned to eliminate duplicates Z: 16 8.915 1.888 0.485 0.440 0.933 0.467 CA 0.935 16 residues pruned to eliminate duplicates Z: 9 5.078 1.431 0.392 0.570 0.875 0.500 N 0.963 7 residues pruned to eliminate duplicates Z: 43 18.248 2.012 0.547 0.358 0.905 0.524 CA 1.165 43 residues pruned to eliminate duplicates Z: 23 14.438 2.056 0.593 0.376 0.909 0.545 CA 1.179 23 residues pruned to eliminate duplicates Z: 6 4.538 1.622 0.551 0.431 0.800 0.600 CA 1.084 6 residues pruned to eliminate duplicates Z: 6 4.961 1.552 0.390 0.406 1.000 0.600 CA 1.136 6 residues pruned to eliminate duplicates Z: 46 17.043 1.864 0.329 0.363 0.867 0.533 CA 1.371 46 residues pruned to eliminate duplicates Z: 6 2.284 1.334 0.254 0.482 0.800 0.600 N 0.777 Z: 11 8.401 1.736 0.481 0.497 1.000 0.700 CB 1.037 10 residues pruned to eliminate duplicates Z: 8 9.208 1.742 0.734 0.582 0.857 0.571 N 1.241 8 residues pruned to eliminate duplicates Z: 16 8.367 1.756 0.441 0.319 0.800 0.600 CB 1.303 16 residues pruned to eliminate duplicates Z: 8 2.786 1.617 0.032 0.428 0.857 0.429 CB 0.793 5 residues pruned to eliminate duplicates Z: 12 7.009 1.757 0.573 0.272 0.909 0.545 CA 1.089 12 residues pruned to eliminate duplicates Z: 9 6.494 1.600 0.567 0.453 0.750 0.375 CA 1.281 Z: 6 3.656 1.529 0.255 0.474 0.800 0.600 N 1.093 Z: 13 12.125 1.884 0.698 0.614 0.917 0.750 CA 1.072 13 residues pruned to eliminate duplicates Z: 17 11.886 1.807 0.508 0.422 0.875 0.625 CB 1.351 17 residues pruned to eliminate duplicates Z: 6 5.473 1.526 0.517 0.735 1.000 1.000 CB 0.856 Z: 12 13.521 1.980 0.809 0.466 0.818 0.818 CA 1.440 12 residues pruned to eliminate duplicates Z: 8 2.237 1.533 -0.004 0.321 0.857 0.429 CB 0.787 8 residues pruned to eliminate duplicates Z: 14 10.552 2.086 0.655 0.293 0.769 0.308 CB 1.390 14 residues pruned to eliminate duplicates Z: 14 10.251 1.945 0.674 0.397 0.923 0.462 CA 1.055 14 residues pruned to eliminate duplicates Z: 22 12.488 1.781 0.671 0.388 0.857 0.429 CB 1.203 22 residues pruned to eliminate duplicates Z: 6 2.971 1.342 0.563 0.403 0.800 0.400 CB 0.877 6 residues pruned to eliminate duplicates Z: 17 7.381 1.996 0.326 0.297 0.812 0.562 CA 1.077 17 residues pruned to eliminate duplicates Z: 31 14.919 1.923 0.377 0.385 0.933 0.433 CA 1.245 53 residues pruned to eliminate duplicates Z: 9 3.779 1.510 0.187 0.396 0.750 0.625 O 1.109 Z: 15 5.860 1.702 0.278 0.206 0.857 0.429 CA 1.190 15 residues pruned to eliminate duplicates Z: 6 3.714 1.465 0.153 0.479 1.000 0.800 CB 1.005 Z: 22 11.585 1.765 0.505 0.356 0.905 0.619 CA 1.229 22 residues pruned to eliminate duplicates Z: 6 3.481 1.311 0.796 0.411 1.000 0.400 CB 0.727 6 1.414 1.234 0.686 0.562 0.400 0.400 CB 0.716 ? Z: 24 14.946 1.998 0.446 0.351 0.913 0.609 CA 1.388 24 residues pruned to eliminate duplicates Z: 47 24.355 1.923 0.573 0.441 0.870 0.478 CA 1.451 47 residues pruned to eliminate duplicates Z: 7 4.074 1.364 0.318 0.491 0.833 0.500 N 1.120 6 residues pruned to eliminate duplicates Z: 9 4.487 1.634 0.215 0.290 0.875 0.500 CB 1.156 6 1.963 1.608 -0.228 0.623 1.000 0.800 CB 0.630 ? Z: 6 3.498 1.718 0.025 0.607 0.800 0.800 CA 1.003 Z: 19 10.302 1.933 0.710 0.399 0.944 0.611 CA 0.865 19 residues pruned to eliminate duplicates Z: 9 3.202 1.518 0.168 0.366 1.000 0.250 CB 0.737 Using tripeptides from previous cycle as seeds Z: 6 4.915 1.533 0.455 0.345 1.000 0.600 CB 1.166 Z: 6 7.371 1.830 1.013 0.415 1.000 0.600 CA 0.978 6 residues pruned to eliminate duplicates Z: 18 7.772 1.679 0.625 0.260 0.824 0.647 CA 1.104 16 residues pruned to eliminate duplicates Z: 7 7.220 1.615 0.994 0.461 1.000 0.500 CA 0.952 7 residues pruned to eliminate duplicates Z: 49 27.307 2.020 0.613 0.423 0.938 0.562 CA 1.398 49 residues pruned to eliminate duplicates Z: 36 22.878 2.086 0.697 0.411 0.886 0.486 CA 1.353 36 residues pruned to eliminate duplicates Z: 18 16.637 2.090 0.803 0.408 0.882 0.412 CA 1.336 18 residues pruned to eliminate duplicates Z: 17 12.713 2.063 0.624 0.362 0.875 0.562 CA 1.258 17 residues pruned to eliminate duplicates Z: 19 13.452 2.045 0.732 0.360 0.778 0.444 CB 1.339 19 residues pruned to eliminate duplicates Z: 17 16.724 2.126 0.687 0.404 0.938 0.500 CA 1.374 17 residues pruned to eliminate duplicates Z: 20 8.655 1.838 0.411 0.291 0.895 0.316 CB 1.083 20 residues pruned to eliminate duplicates Z: 16 11.253 2.079 0.473 0.351 0.867 0.533 CB 1.287 16 residues pruned to eliminate duplicates Z: 44 15.728 1.971 0.510 0.251 0.814 0.558 CA 1.318 44 residues pruned to eliminate duplicates Z: 41 19.114 1.990 0.604 0.348 0.800 0.500 CA 1.396 41 residues pruned to eliminate duplicates Z: 26 18.478 2.052 0.619 0.401 0.920 0.600 CA 1.342 26 residues pruned to eliminate duplicates Z: 48 24.740 1.960 0.659 0.371 0.915 0.617 CB 1.393 48 residues pruned to eliminate duplicates Z: 23 21.066 2.047 0.886 0.464 1.000 0.636 CA 1.206 23 residues pruned to eliminate duplicates Z: 11 10.107 2.088 0.633 0.361 0.900 0.400 CA 1.209 11 residues pruned to eliminate duplicates Z: 23 17.693 2.044 0.698 0.412 0.955 0.455 CA 1.249 23 residues pruned to eliminate duplicates Z: 41 14.279 1.956 0.388 0.276 0.875 0.550 CA 1.225 41 residues pruned to eliminate duplicates Z: 21 18.325 2.037 0.650 0.465 1.000 0.550 CA 1.263 21 residues pruned to eliminate duplicates Z: 24 18.696 2.015 0.603 0.434 0.957 0.609 CA 1.350 24 residues pruned to eliminate duplicates Z: 28 17.572 2.006 0.555 0.373 0.889 0.519 CA 1.397 28 residues pruned to eliminate duplicates Z: 20 14.153 2.066 0.657 0.431 0.895 0.684 CA 1.139 20 residues pruned to eliminate duplicates Z: 23 20.983 2.071 0.705 0.400 1.000 0.545 CA 1.408 23 residues pruned to eliminate duplicates Z: 23 13.920 1.956 0.582 0.393 0.864 0.500 CA 1.244 23 residues pruned to eliminate duplicates Z: 23 16.544 1.971 0.595 0.410 0.955 0.409 CA 1.292 23 residues pruned to eliminate duplicates Z: 24 19.817 1.975 0.788 0.419 0.957 0.478 CA 1.331 24 residues pruned to eliminate duplicates Z: 15 8.297 1.808 0.702 0.419 0.857 0.429 CA 0.915 15 residues pruned to eliminate duplicates Z: 23 15.224 2.046 0.563 0.375 0.955 0.545 CA 1.214 23 residues pruned to eliminate duplicates Z: 23 14.053 2.042 0.447 0.345 0.955 0.591 CA 1.258 23 residues pruned to eliminate duplicates Z: 17 12.316 1.983 0.540 0.381 1.000 0.562 CA 1.144 17 residues pruned to eliminate duplicates Z: 33 19.832 2.017 0.747 0.389 0.875 0.469 CA 1.278 33 residues pruned to eliminate duplicates Z: 39 24.922 2.056 0.779 0.403 0.895 0.474 CA 1.368 39 residues pruned to eliminate duplicates Z: 48 21.369 2.034 0.534 0.351 0.851 0.511 CA 1.379 48 residues pruned to eliminate duplicates Z: 45 16.817 2.048 0.434 0.314 0.841 0.455 CA 1.261 45 residues pruned to eliminate duplicates Z: 32 20.121 2.055 0.578 0.406 0.903 0.645 CA 1.363 37 residues pruned to eliminate duplicates 6 0.966 1.581 1.215 0.352 0.800 0.600 CA 0.181 ? Z: 6 4.302 1.736 0.751 0.470 1.000 1.000 CA 0.652 6 residues pruned to eliminate duplicates Z: 34 16.259 2.074 0.428 0.326 0.879 0.576 CA 1.316 34 residues pruned to eliminate duplicates Z: 38 17.531 2.064 0.325 0.336 0.892 0.541 CA 1.414 38 residues pruned to eliminate duplicates Z: 34 17.393 2.088 0.577 0.336 0.848 0.515 CA 1.296 34 residues pruned to eliminate duplicates Z: 48 24.883 2.068 0.669 0.374 0.894 0.617 CA 1.346 48 residues pruned to eliminate duplicates Z: 36 19.053 2.069 0.500 0.315 0.886 0.514 CA 1.437 36 residues pruned to eliminate duplicates Z: 51 20.514 1.990 0.519 0.310 0.880 0.520 CA 1.346 51 residues pruned to eliminate duplicates Z: 31 13.811 2.004 0.324 0.329 0.800 0.600 CB 1.433 31 residues pruned to eliminate duplicates Z: 39 13.688 1.931 0.377 0.309 0.842 0.447 CA 1.226 39 residues pruned to eliminate duplicates Z: 27 11.079 1.975 0.282 0.239 0.885 0.500 CA 1.312 27 residues pruned to eliminate duplicates Z: 49 22.131 2.016 0.507 0.329 0.896 0.583 CB 1.415 49 residues pruned to eliminate duplicates Z: 20 8.803 1.966 0.343 0.238 0.789 0.579 CA 1.313 20 residues pruned to eliminate duplicates Z: 28 12.232 1.955 0.295 0.271 0.889 0.407 CA 1.356 28 residues pruned to eliminate duplicates Z: 14 5.691 1.953 -0.014 0.281 0.769 0.462 CA 1.365 14 residues pruned to eliminate duplicates Z: 49 20.925 2.029 0.487 0.345 0.875 0.542 CA 1.354 49 residues pruned to eliminate duplicates Z: 17 9.580 1.996 0.184 0.340 0.938 0.625 CA 1.287 17 residues pruned to eliminate duplicates Z: 28 10.872 1.785 0.386 0.313 0.815 0.407 CA 1.277 28 residues pruned to eliminate duplicates Z: 14 10.464 1.868 0.316 0.418 1.000 0.615 CB 1.286 14 residues pruned to eliminate duplicates Z: 22 12.159 1.975 0.358 0.305 0.952 0.619 CA 1.290 22 residues pruned to eliminate duplicates Z: 20 9.611 2.010 0.317 0.231 0.789 0.632 CA 1.444 20 residues pruned to eliminate duplicates Z: 34 19.361 2.089 0.517 0.329 0.909 0.515 CA 1.411 34 residues pruned to eliminate duplicates Z: 34 21.094 2.008 0.600 0.367 0.939 0.576 CA 1.404 34 residues pruned to eliminate duplicates Z: 19 11.165 1.949 0.305 0.323 0.833 0.556 CA 1.509 19 residues pruned to eliminate duplicates Z: 37 17.857 1.945 0.459 0.391 0.917 0.444 CA 1.285 37 residues pruned to eliminate duplicates Z: 11 8.241 1.885 0.768 0.303 0.700 0.500 N 1.392 11 residues pruned to eliminate duplicates Z: 21 12.581 1.873 0.542 0.389 0.850 0.550 CB 1.289 21 residues pruned to eliminate duplicates Z: 10 7.020 2.010 0.733 0.237 0.667 0.444 CB 1.368 10 residues pruned to eliminate duplicates Z: 40 18.492 1.921 0.574 0.416 0.923 0.615 CA 1.158 40 residues pruned to eliminate duplicates Z: 16 11.680 1.943 0.723 0.387 0.800 0.667 CB 1.269 16 residues pruned to eliminate duplicates Z: 9 7.320 1.845 0.651 0.379 0.875 0.625 CB 1.105 9 residues pruned to eliminate duplicates Z: 56 25.036 2.053 0.594 0.357 0.891 0.527 CA 1.351 56 residues pruned to eliminate duplicates Z: 16 12.257 1.949 0.696 0.458 0.800 0.467 CB 1.249 16 residues pruned to eliminate duplicates Z: 14 12.451 2.027 0.631 0.349 0.923 0.538 CA 1.332 14 residues pruned to eliminate duplicates Z: 28 14.830 1.967 0.334 0.392 0.889 0.593 CA 1.373 28 residues pruned to eliminate duplicates Z: 18 16.132 2.056 0.881 0.391 0.824 0.471 CA 1.378 18 residues pruned to eliminate duplicates Z: 26 13.102 1.902 0.591 0.346 0.960 0.600 CA 1.066 26 residues pruned to eliminate duplicates Z: 14 9.153 1.821 0.709 0.371 0.846 0.538 CA 1.107 14 residues pruned to eliminate duplicates Z: 13 9.755 1.831 0.704 0.319 1.000 0.583 CA 1.102 13 residues pruned to eliminate duplicates Z: 32 17.894 1.929 0.753 0.367 1.000 0.452 CA 1.095 32 residues pruned to eliminate duplicates Z: 12 11.818 1.997 0.843 0.295 1.000 0.455 CA 1.218 12 residues pruned to eliminate duplicates Z: 45 15.891 1.886 0.624 0.279 0.886 0.455 CA 1.132 45 residues pruned to eliminate duplicates Z: 13 8.205 1.850 0.626 0.236 1.000 0.500 CA 1.070 13 residues pruned to eliminate duplicates Z: 25 12.155 1.921 0.492 0.371 1.000 0.667 CA 0.994 25 residues pruned to eliminate duplicates Z: 50 18.928 1.933 0.740 0.341 0.837 0.490 CA 1.143 50 residues pruned to eliminate duplicates Z: 39 16.632 1.876 0.707 0.362 0.895 0.526 CA 1.092 39 residues pruned to eliminate duplicates Z: 52 20.740 1.919 0.651 0.374 0.961 0.490 CA 1.092 52 residues pruned to eliminate duplicates Z: 24 14.136 1.975 0.619 0.392 1.000 0.696 CA 1.034 24 residues pruned to eliminate duplicates Z: 51 21.038 1.930 0.842 0.363 0.860 0.500 CA 1.128 51 residues pruned to eliminate duplicates Z: 102 30.413 1.964 0.556 0.365 0.891 0.505 CA 1.284 102 residues pruned to eliminate duplicates Z: 13 7.994 1.936 0.560 0.358 0.917 0.583 CA 0.972 13 residues pruned to eliminate duplicates Z: 26 11.135 1.867 0.615 0.294 0.920 0.640 CA 1.011 26 residues pruned to eliminate duplicates Z: 10 9.595 2.046 0.588 0.364 1.000 0.778 CA 1.139 10 residues pruned to eliminate duplicates Z: 33 14.529 1.861 0.719 0.295 0.906 0.500 CA 1.115 33 residues pruned to eliminate duplicates Z: 14 8.782 1.952 0.534 0.344 1.000 0.615 CA 0.964 14 residues pruned to eliminate duplicates Z: 29 11.710 1.820 0.589 0.315 0.964 0.429 CA 0.974 29 residues pruned to eliminate duplicates Z: 15 7.874 1.861 0.635 0.322 0.857 0.786 CA 0.982 15 residues pruned to eliminate duplicates Z: 32 15.553 1.862 0.710 0.351 0.968 0.581 CA 1.065 32 residues pruned to eliminate duplicates Z: 10 5.176 1.645 0.489 0.181 0.889 0.333 CB 1.164 10 residues pruned to eliminate duplicates Z: 76 27.563 1.939 0.604 0.335 0.907 0.547 CA 1.352 76 residues pruned to eliminate duplicates Z: 103 33.811 1.962 0.592 0.384 0.912 0.539 CA 1.329 103 residues pruned to eliminate duplicates Z: 76 30.986 1.980 0.621 0.364 0.933 0.547 CA 1.382 76 residues pruned to eliminate duplicates Z: 76 26.111 1.923 0.472 0.340 0.907 0.507 CA 1.399 76 residues pruned to eliminate duplicates Z: 16 10.673 1.931 0.683 0.435 0.733 0.467 CA 1.237 16 residues pruned to eliminate duplicates Z: 38 17.065 1.904 0.639 0.374 0.838 0.568 CA 1.228 38 residues pruned to eliminate duplicates Z: 48 19.204 1.935 0.529 0.324 0.936 0.553 CA 1.228 48 residues pruned to eliminate duplicates Z: 17 9.692 1.918 0.437 0.408 0.812 0.500 CB 1.193 17 residues pruned to eliminate duplicates Z: 74 22.896 1.925 0.443 0.320 0.918 0.507 CA 1.282 74 residues pruned to eliminate duplicates Z: 42 16.737 1.861 0.634 0.351 0.927 0.390 CA 1.089 42 residues pruned to eliminate duplicates Z: 30 14.849 1.900 0.601 0.383 0.966 0.517 CA 1.064 30 residues pruned to eliminate duplicates Z: 51 20.400 1.905 0.562 0.366 0.880 0.520 CA 1.272 51 residues pruned to eliminate duplicates Z: 85 28.834 1.975 0.527 0.362 0.917 0.524 CA 1.321 85 residues pruned to eliminate duplicates Z: 22 14.314 1.890 0.505 0.401 0.952 0.476 CA 1.279 22 residues pruned to eliminate duplicates Z: 41 22.022 1.985 0.577 0.416 0.875 0.550 CA 1.389 41 residues pruned to eliminate duplicates Z: 68 26.052 1.982 0.516 0.361 0.866 0.537 CA 1.420 68 residues pruned to eliminate duplicates Z: 48 20.598 1.945 0.508 0.369 0.936 0.596 CA 1.259 48 residues pruned to eliminate duplicates Z: 37 14.092 1.836 0.311 0.381 0.889 0.444 CA 1.246 37 residues pruned to eliminate duplicates Z: 48 20.274 1.939 0.408 0.372 0.894 0.553 CA 1.390 48 residues pruned to eliminate duplicates Z: 60 25.215 1.924 0.615 0.386 0.932 0.627 CA 1.280 60 residues pruned to eliminate duplicates Z: 35 16.864 1.925 0.413 0.369 0.882 0.559 CA 1.388 35 residues pruned to eliminate duplicates Z: 59 24.435 1.977 0.485 0.394 0.862 0.534 CA 1.419 59 residues pruned to eliminate duplicates Z: 20 12.072 1.828 0.462 0.372 0.842 0.632 CA 1.411 20 residues pruned to eliminate duplicates Z: 41 18.374 1.972 0.380 0.356 0.875 0.550 CB 1.426 41 residues pruned to eliminate duplicates Z: 18 15.555 1.956 0.355 0.438 1.000 0.706 CA 1.518 18 residues pruned to eliminate duplicates Z: 57 25.365 1.998 0.466 0.430 0.857 0.589 CA 1.452 57 residues pruned to eliminate duplicates Z: 42 21.607 1.982 0.475 0.384 0.927 0.634 CA 1.409 42 residues pruned to eliminate duplicates Z: 40 19.904 1.950 0.430 0.441 0.897 0.641 CA 1.354 40 residues pruned to eliminate duplicates Z: 41 22.531 1.998 0.476 0.427 0.900 0.675 CA 1.448 41 residues pruned to eliminate duplicates Z: 53 23.432 1.953 0.467 0.413 0.962 0.500 CA 1.292 53 residues pruned to eliminate duplicates Z: 23 19.579 2.009 0.577 0.411 0.909 0.545 CB 1.590 23 residues pruned to eliminate duplicates Z: 104 30.564 1.938 0.519 0.395 0.893 0.515 CA 1.281 104 residues pruned to eliminate duplicates Z: 46 20.716 1.930 0.426 0.408 0.911 0.511 CA 1.357 46 residues pruned to eliminate duplicates Z: 81 30.211 1.958 0.601 0.401 0.913 0.525 CA 1.311 81 residues pruned to eliminate duplicates Z: 52 24.106 1.984 0.452 0.384 0.902 0.510 CA 1.470 52 residues pruned to eliminate duplicates Z: 62 24.642 1.946 0.474 0.401 0.918 0.475 CA 1.330 62 residues pruned to eliminate duplicates Z: 19 11.467 1.771 0.452 0.432 0.944 0.444 CB 1.194 19 residues pruned to eliminate duplicates Z: 16 8.439 1.885 0.263 0.402 0.867 0.533 CB 1.170 16 residues pruned to eliminate duplicates Z: 84 28.181 1.963 0.573 0.374 0.892 0.590 CA 1.286 84 residues pruned to eliminate duplicates Z: 44 19.509 1.982 0.427 0.369 0.907 0.372 CA 1.335 44 residues pruned to eliminate duplicates Z: 84 28.958 1.981 0.559 0.351 0.904 0.494 CA 1.339 84 residues pruned to eliminate duplicates Z: 55 21.416 1.918 0.441 0.409 0.907 0.500 CB 1.279 55 residues pruned to eliminate duplicates Z: 82 26.720 1.936 0.610 0.344 0.901 0.519 CA 1.252 82 residues pruned to eliminate duplicates Z: 57 27.594 2.005 0.539 0.429 0.911 0.607 CA 1.412 57 residues pruned to eliminate duplicates Z: 72 25.874 1.966 0.492 0.376 0.930 0.451 CA 1.285 72 residues pruned to eliminate duplicates Z: 24 21.369 2.031 0.683 0.503 0.913 0.696 CA 1.424 24 residues pruned to eliminate duplicates Z: 26 16.809 1.972 0.500 0.457 0.880 0.560 CA 1.350 26 residues pruned to eliminate duplicates Z: 61 24.087 1.989 0.495 0.388 0.900 0.450 CA 1.309 61 residues pruned to eliminate duplicates Z: 36 21.730 1.997 0.575 0.442 0.943 0.457 CA 1.315 37 residues pruned to eliminate duplicates Z: 6 2.516 1.357 0.108 0.442 1.000 0.200 CB 0.794 6 residues pruned to eliminate duplicates Z: 13 10.509 2.093 0.339 0.353 0.917 0.417 CA 1.384 13 residues pruned to eliminate duplicates Z: 13 10.533 2.140 0.529 0.254 0.833 0.250 CA 1.480 13 residues pruned to eliminate duplicates Z: 36 16.805 1.968 0.425 0.347 0.886 0.400 CB 1.351 36 residues pruned to eliminate duplicates Z: 36 14.647 1.920 0.501 0.297 0.800 0.457 CB 1.347 36 residues pruned to eliminate duplicates Z: 39 20.617 2.036 0.510 0.387 0.868 0.342 CB 1.413 39 residues pruned to eliminate duplicates Z: 26 16.453 1.935 0.595 0.399 0.880 0.480 CA 1.349 26 residues pruned to eliminate duplicates Z: 26 15.083 1.927 0.669 0.328 0.920 0.480 CA 1.232 26 residues pruned to eliminate duplicates Z: 33 19.870 2.029 0.629 0.440 0.875 0.375 CA 1.293 33 residues pruned to eliminate duplicates Z: 18 10.387 2.003 0.372 0.381 0.824 0.412 CA 1.264 18 residues pruned to eliminate duplicates Z: 17 14.255 2.094 0.447 0.382 0.938 0.500 CA 1.423 17 residues pruned to eliminate duplicates Z: 36 14.563 1.966 0.431 0.296 0.829 0.457 CA 1.327 89 residues pruned to eliminate duplicates Z: 8 6.846 1.690 0.884 0.489 1.000 0.714 CA 0.822 8 residues pruned to eliminate duplicates Z: 31 21.055 2.048 0.704 0.434 0.900 0.633 CA 1.311 31 residues pruned to eliminate duplicates Z: 38 20.184 2.036 0.782 0.379 0.838 0.541 CA 1.242 38 residues pruned to eliminate duplicates Z: 43 20.068 2.032 0.663 0.345 0.881 0.595 CA 1.230 53 residues pruned to eliminate duplicates Z: 40 18.835 2.014 0.776 0.373 0.872 0.590 CA 1.108 40 residues pruned to eliminate duplicates Z: 69 24.724 1.983 0.611 0.373 0.882 0.456 CA 1.217 69 residues pruned to eliminate duplicates Z: 12 11.464 2.200 0.534 0.412 0.909 0.545 CA 1.236 12 residues pruned to eliminate duplicates Z: 36 22.997 2.087 0.697 0.404 0.971 0.600 CA 1.250 36 residues pruned to eliminate duplicates Z: 38 19.957 2.034 0.716 0.383 0.892 0.595 CA 1.193 38 residues pruned to eliminate duplicates Z: 31 17.755 1.995 0.687 0.302 0.933 0.600 CA 1.286 31 residues pruned to eliminate duplicates Z: 30 16.262 1.985 0.666 0.345 0.897 0.690 CA 1.205 30 residues pruned to eliminate duplicates Z: 36 20.301 2.043 0.691 0.335 0.914 0.514 CA 1.301 36 residues pruned to eliminate duplicates Z: 43 19.934 2.023 0.614 0.298 0.881 0.571 CA 1.340 43 residues pruned to eliminate duplicates Z: 41 18.858 2.005 0.675 0.331 0.900 0.550 CA 1.187 41 residues pruned to eliminate duplicates Z: 52 23.303 2.031 0.649 0.374 0.922 0.608 CA 1.209 52 residues pruned to eliminate duplicates Z: 34 14.906 1.929 0.564 0.358 0.879 0.636 CA 1.141 34 residues pruned to eliminate duplicates Z: 29 13.859 1.930 0.558 0.325 0.964 0.500 CA 1.095 29 residues pruned to eliminate duplicates Z: 21 8.484 1.936 0.358 0.311 0.800 0.500 CA 1.112 21 residues pruned to eliminate duplicates Z: 45 16.891 1.955 0.558 0.319 0.841 0.500 CA 1.213 45 residues pruned to eliminate duplicates Z: 45 16.714 1.943 0.551 0.368 0.864 0.545 CA 1.115 45 residues pruned to eliminate duplicates Z: 38 22.032 2.057 0.697 0.412 0.919 0.622 CA 1.238 38 residues pruned to eliminate duplicates Z: 40 15.175 1.905 0.568 0.337 0.897 0.462 CA 1.083 40 residues pruned to eliminate duplicates Z: 36 19.629 2.072 0.679 0.379 0.914 0.571 CA 1.188 36 residues pruned to eliminate duplicates Z: 42 19.027 2.013 0.688 0.341 0.878 0.463 CA 1.184 42 residues pruned to eliminate duplicates Z: 40 17.713 1.998 0.608 0.405 0.846 0.538 CA 1.152 40 residues pruned to eliminate duplicates Z: 42 17.910 1.998 0.648 0.316 0.927 0.512 CA 1.123 42 residues pruned to eliminate duplicates Z: 40 21.340 2.075 0.715 0.375 0.923 0.590 CA 1.188 40 residues pruned to eliminate duplicates Z: 17 12.462 1.911 0.708 0.429 0.875 0.500 CA 1.173 17 residues pruned to eliminate duplicates Z: 38 21.127 2.036 0.714 0.393 0.892 0.595 CA 1.250 38 residues pruned to eliminate duplicates Z: 29 17.058 2.019 0.574 0.422 0.893 0.607 CA 1.233 29 residues pruned to eliminate duplicates Z: 23 14.740 1.894 0.634 0.468 0.955 0.455 CA 1.099 23 residues pruned to eliminate duplicates Z: 40 18.279 2.029 0.775 0.352 0.846 0.590 CA 1.127 40 residues pruned to eliminate duplicates Z: 43 19.106 1.982 0.653 0.376 0.881 0.524 CA 1.166 43 residues pruned to eliminate duplicates Z: 27 13.522 1.963 0.572 0.305 0.885 0.462 CA 1.207 27 residues pruned to eliminate duplicates Z: 41 18.250 2.051 0.667 0.345 0.875 0.500 CA 1.142 41 residues pruned to eliminate duplicates Z: 47 16.176 1.972 0.601 0.353 0.783 0.565 CA 1.131 47 residues pruned to eliminate duplicates Z: 84 27.505 1.942 0.596 0.333 0.904 0.470 CA 1.294 90 residues pruned to eliminate duplicates Z: 23 16.621 1.992 0.496 0.428 0.909 0.636 CB 1.410 23 residues pruned to eliminate duplicates Z: 17 14.504 1.987 0.627 0.368 0.938 0.625 CB 1.378 17 residues pruned to eliminate duplicates Z: 55 22.236 1.979 0.498 0.366 0.870 0.463 CB 1.355 55 residues pruned to eliminate duplicates Z: 15 4.826 1.546 0.186 0.313 0.929 0.500 CB 0.932 Z: 6 6.619 1.744 0.236 0.484 1.000 1.000 C 1.395 6 residues pruned to eliminate duplicates Z: 24 16.468 1.981 0.530 0.438 0.870 0.565 CB 1.390 39 residues pruned to eliminate duplicates Z: 23 18.899 2.035 0.639 0.389 0.909 0.591 CB 1.495 23 residues pruned to eliminate duplicates Z: 24 18.521 2.009 0.503 0.463 0.957 0.696 CB 1.388 24 residues pruned to eliminate duplicates Z: 25 16.756 1.953 0.679 0.395 0.875 0.667 CA 1.332 25 residues pruned to eliminate duplicates Z: 24 21.058 2.036 0.725 0.457 0.913 0.652 CB 1.430 24 residues pruned to eliminate duplicates Z: 63 28.860 2.025 0.691 0.390 0.887 0.581 CA 1.356 63 residues pruned to eliminate duplicates Z: 24 18.167 1.989 0.739 0.395 0.913 0.652 CA 1.341 24 residues pruned to eliminate duplicates Z: 6 8.423 1.568 0.908 0.483 1.000 1.000 CA 1.281 Z: 6 5.463 1.767 0.506 0.355 1.000 0.800 CA 1.074 Z: 6 2.810 1.596 0.734 0.439 1.000 0.400 CA 0.484 4 residues pruned to eliminate duplicates Z: 6 7.453 1.892 0.373 0.614 1.000 0.400 CA 1.153 8 residues pruned to eliminate duplicates Z: 6 5.649 1.980 0.439 0.374 1.000 0.600 CA 1.015 6 residues pruned to eliminate duplicates Z: 39 16.839 2.001 0.464 0.349 0.868 0.474 CA 1.265 51 residues pruned to eliminate duplicates Z: 40 16.531 1.918 0.475 0.354 0.897 0.487 CA 1.221 40 residues pruned to eliminate duplicates Z: 25 14.982 2.066 0.465 0.447 0.917 0.667 CA 1.164 25 residues pruned to eliminate duplicates Z: 24 15.438 2.056 0.559 0.395 1.000 0.565 CA 1.122 24 residues pruned to eliminate duplicates Z: 15 10.201 1.891 0.525 0.372 0.929 0.429 CA 1.167 15 residues pruned to eliminate duplicates Z: 13 9.198 1.936 0.416 0.489 0.917 0.667 CA 1.068 13 residues pruned to eliminate duplicates Z: 38 18.259 2.052 0.562 0.398 0.865 0.486 CA 1.205 38 residues pruned to eliminate duplicates Z: 39 16.959 2.032 0.405 0.407 0.868 0.447 CA 1.224 39 residues pruned to eliminate duplicates Z: 39 18.787 1.967 0.494 0.412 0.921 0.500 CA 1.235 39 residues pruned to eliminate duplicates Z: 6 6.338 1.833 0.037 0.608 1.000 0.600 CB 1.346 6 residues pruned to eliminate duplicates Z: 6 5.352 1.850 0.064 0.555 1.000 0.400 CB 1.152 Z: 7 9.328 1.856 0.583 0.633 0.833 0.500 CB 1.373 7 residues pruned to eliminate duplicates Z: 15 9.458 1.915 0.346 0.335 0.786 0.429 CB 1.495 21 residues pruned to eliminate duplicates Z: 9 9.532 1.892 0.419 0.482 1.000 0.750 CB 1.278 9 residues pruned to eliminate duplicates Z: 35 17.750 1.788 0.630 0.407 0.971 0.529 CB 1.186 35 residues pruned to eliminate duplicates Z: 7 6.289 1.749 0.901 0.461 0.833 0.333 CB 0.965 7 residues pruned to eliminate duplicates Z: 11 9.822 1.801 0.520 0.397 1.000 0.700 CB 1.264 11 residues pruned to eliminate duplicates Z: 9 8.702 1.902 0.542 0.496 0.875 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 17 10.037 1.829 0.499 0.418 0.812 0.438 CB 1.226 17 residues pruned to eliminate duplicates Z: 41 18.198 1.825 0.600 0.428 0.900 0.475 CB 1.180 41 residues pruned to eliminate duplicates Z: 13 8.103 1.732 0.391 0.417 0.917 0.583 CA 1.155 13 residues pruned to eliminate duplicates Z: 11 8.136 1.814 0.408 0.303 0.900 0.500 CB 1.393 11 residues pruned to eliminate duplicates Z: 12 11.008 1.811 0.568 0.462 0.909 0.545 CB 1.335 12 residues pruned to eliminate duplicates Z: 11 12.576 1.819 0.726 0.544 0.900 0.400 CA 1.349 11 residues pruned to eliminate duplicates Z: 11 11.032 1.777 0.455 0.584 1.000 0.600 CA 1.245 11 residues pruned to eliminate duplicates Z: 14 10.365 1.783 0.485 0.466 0.923 0.615 CA 1.216 14 residues pruned to eliminate duplicates Z: 16 10.187 1.706 0.449 0.408 1.000 0.600 CB 1.172 16 residues pruned to eliminate duplicates Z: 13 9.358 1.856 0.533 0.392 0.833 0.500 CA 1.277 13 residues pruned to eliminate duplicates Z: 15 11.547 1.722 0.626 0.397 0.929 0.500 CA 1.322 15 residues pruned to eliminate duplicates Z: 17 8.744 1.813 0.475 0.347 0.812 0.438 CB 1.188 17 residues pruned to eliminate duplicates Z: 13 10.989 1.834 0.723 0.425 0.917 0.583 CA 1.184 13 residues pruned to eliminate duplicates Z: 22 18.847 1.864 0.846 0.464 0.905 0.524 CB 1.371 22 residues pruned to eliminate duplicates Z: 16 10.605 1.760 0.624 0.394 0.933 0.400 CA 1.148 16 residues pruned to eliminate duplicates Z: 22 14.862 1.809 0.767 0.451 0.857 0.619 CA 1.245 22 residues pruned to eliminate duplicates Z: 23 17.174 1.797 0.887 0.455 0.909 0.591 CB 1.244 23 residues pruned to eliminate duplicates Z: 52 22.883 1.940 0.582 0.374 0.843 0.451 CA 1.416 52 residues pruned to eliminate duplicates Z: 21 21.927 1.887 0.932 0.518 0.950 0.650 CA 1.390 21 residues pruned to eliminate duplicates Z: 10 14.462 1.873 0.881 0.563 1.000 0.556 CA 1.288 10 residues pruned to eliminate duplicates Z: 12 9.038 1.812 0.839 0.384 0.818 0.273 CB 1.131 12 residues pruned to eliminate duplicates Z: 23 16.200 1.847 0.728 0.377 0.909 0.500 CB 1.357 23 residues pruned to eliminate duplicates Z: 10 6.196 1.706 0.401 0.342 0.778 0.333 CB 1.319 10 residues pruned to eliminate duplicates Z: 8 6.367 1.821 0.310 0.407 0.714 0.286 N 1.558 8 residues pruned to eliminate duplicates Z: 8 6.897 1.825 0.469 0.397 0.714 0.143 N 1.518 8 residues pruned to eliminate duplicates Z: 39 14.060 1.848 0.338 0.376 0.763 0.474 CB 1.379 39 residues pruned to eliminate duplicates Z: 35 17.990 1.815 0.593 0.412 0.853 0.471 CB 1.372 35 residues pruned to eliminate duplicates Z: 19 14.894 1.937 0.421 0.480 0.833 0.500 CA 1.561 19 residues pruned to eliminate duplicates Z: 30 18.740 2.026 0.456 0.390 0.862 0.517 CA 1.538 30 residues pruned to eliminate duplicates Z: 73 24.315 1.938 0.595 0.365 0.833 0.417 CA 1.286 73 residues pruned to eliminate duplicates Z: 31 23.503 2.051 0.608 0.414 0.933 0.533 CA 1.524 31 residues pruned to eliminate duplicates Z: 13 11.179 1.882 0.594 0.399 0.833 0.500 N 1.437 13 residues pruned to eliminate duplicates Z: 48 25.507 2.032 0.595 0.421 0.894 0.596 CA 1.395 48 residues pruned to eliminate duplicates Z: 68 27.565 2.048 0.599 0.412 0.881 0.567 CA 1.281 68 residues pruned to eliminate duplicates Z: 50 23.026 1.862 0.641 0.368 0.878 0.531 CA 1.414 50 residues pruned to eliminate duplicates Z: 77 29.646 2.027 0.601 0.433 0.908 0.579 CA 1.236 77 residues pruned to eliminate duplicates Z: 40 19.908 1.927 0.689 0.379 0.795 0.487 CB 1.402 40 residues pruned to eliminate duplicates Z: 70 27.482 2.022 0.580 0.402 0.899 0.522 CA 1.277 70 residues pruned to eliminate duplicates Z: 23 12.141 2.046 0.257 0.380 0.864 0.636 CA 1.325 23 residues pruned to eliminate duplicates Z: 31 18.294 2.017 0.400 0.369 0.900 0.533 CA 1.512 31 residues pruned to eliminate duplicates Z: 35 20.886 1.990 0.439 0.394 0.912 0.529 CA 1.534 35 residues pruned to eliminate duplicates Z: 31 18.447 2.029 0.412 0.414 0.867 0.500 CA 1.485 31 residues pruned to eliminate duplicates Z: 49 21.540 2.058 0.458 0.386 0.875 0.542 CA 1.338 49 residues pruned to eliminate duplicates Z: 71 26.063 2.046 0.509 0.424 0.871 0.557 CA 1.253 71 residues pruned to eliminate duplicates Z: 84 27.977 2.031 0.560 0.367 0.916 0.470 CA 1.221 84 residues pruned to eliminate duplicates Z: 70 27.667 2.076 0.540 0.393 0.942 0.565 CA 1.238 70 residues pruned to eliminate duplicates Z: 17 18.880 2.136 0.769 0.498 0.875 0.562 CA 1.431 Z: 6 5.279 1.630 0.632 0.372 1.000 0.600 N 1.018 6 residues pruned to eliminate duplicates Z: 55 25.018 2.090 0.463 0.401 0.907 0.574 CA 1.361 72 residues pruned to eliminate duplicates Z: 16 21.091 2.166 0.689 0.476 0.933 0.600 CA 1.633 Z: 6 6.372 1.807 0.722 0.392 1.000 0.800 CA 1.026 Z: 8 4.491 1.744 0.571 0.365 0.714 0.286 CA 1.003 5 residues pruned to eliminate duplicates Z: 6 2.531 1.900 0.368 0.202 0.600 0.400 CA 1.034 5 residues pruned to eliminate duplicates Z: 6 8.160 1.805 1.549 0.225 0.800 0.800 CA 1.368 5 residues pruned to eliminate duplicates Z: 6 4.759 2.053 0.213 0.563 0.800 0.800 CA 1.005 Z: 6 2.280 1.524 0.860 0.229 1.000 0.600 CA 0.493 Z: 6 3.906 1.928 0.105 0.266 1.000 0.400 CA 1.070 3 residues pruned to eliminate duplicates 7 1.507 1.075 0.503 0.240 0.833 0.500 CA 0.617 ? 355 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 12 D: 27 E: 18 F: 125 G: 124 H: 14 I: 9 J: 8 CC for partial structure against native data = 31.01 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.539, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.616, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.747, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.754, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.765, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.766, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.770, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.770, Connect. = 0.772 for dens.mod. cycle 8 TimeTaking 136.17