null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:59:54 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.ins Phases from ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.phi Native data from ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.hkl Listing output to ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.lst Phases output to ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.phs Poly-Ala trace output to ./2o1q-2.0-parrot-noncs/2o1q-2.0-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 41 21 2 Allowed origin shift code: 9 18257 Reflections read from file ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.phi 18257 Reflections read from file ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.hkl 18257 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000023h^2 +0.000023k^2 +0.000006l^2 +0.000000kl +0.000000hl +0.000000hk 10 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 26 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.756 = 0.300, Contrast = 0.104, Connect. = 0.547 for dens.mod. cycle 1 = 0.300, Contrast = 0.230, Connect. = 0.564 for dens.mod. cycle 2 = 0.300, Contrast = 0.377, Connect. = 0.668 for dens.mod. cycle 3 = 0.300, Contrast = 0.440, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.471, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.490, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.501, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.511, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.515, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.520, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1362 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 263 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 12.369 1.777 0.681 0.619 0.867 0.733 CB 1.102 B: 15 4.989 1.651 0.369 0.391 0.786 0.500 CA 0.842 C: 22 10.614 1.877 0.536 0.380 0.905 0.381 CB 1.009 D: 18 10.003 1.705 0.395 0.558 0.882 0.529 CB 1.092 17 residues pruned to eliminate duplicates E: 22 14.140 1.846 0.825 0.495 0.905 0.524 CB 1.017 22 residues pruned to eliminate duplicates F: 14 11.298 1.689 0.423 0.583 1.000 0.692 CB 1.204 G: 10 13.885 1.807 0.939 0.892 0.889 0.667 CB 1.067 H: 17 9.089 1.729 0.716 0.374 0.812 0.438 CB 1.078 I: 12 10.354 1.461 0.680 0.893 0.909 0.727 CB 1.005 J: 10 14.925 1.809 0.983 0.928 0.889 0.667 CA 1.092 10 residues pruned to eliminate duplicates K: 11 10.166 1.689 0.842 0.499 0.900 0.700 CB 1.150 6 residues pruned to eliminate duplicates L: 23 14.107 1.912 0.617 0.406 0.909 0.545 CB 1.181 M: 26 15.013 1.757 0.435 0.627 0.920 0.640 CB 1.149 17 residues pruned to eliminate duplicates N: 8 9.232 1.867 0.497 0.822 0.857 0.714 CA 1.101 8 residues pruned to eliminate duplicates O: 6 7.377 1.775 0.875 0.556 0.800 0.800 CB 1.174 P: 12 14.170 1.742 0.785 0.730 1.000 0.636 CB 1.117 12 residues pruned to eliminate duplicates Q: 20 14.249 1.729 0.506 0.602 0.947 0.789 CB 1.202 R: 27 11.137 1.690 0.638 0.405 0.923 0.577 CB 0.944 S: 10 14.029 1.619 0.780 0.876 1.000 0.889 CA 1.179 11 residues pruned to eliminate duplicates T: 27 13.094 1.681 0.424 0.585 0.923 0.500 CB 1.071 20 residues pruned to eliminate duplicates U: 11 11.782 1.596 0.660 0.850 1.000 0.900 CA 1.042 12 residues pruned to eliminate duplicates V: 11 9.331 1.598 0.962 0.560 0.800 0.600 CA 1.110 11 residues pruned to eliminate duplicates W: 12 6.350 1.795 0.461 0.312 0.818 0.364 CB 1.099 X: 23 17.594 1.883 0.683 0.496 0.955 0.545 CB 1.245 22 residues pruned to eliminate duplicates Y: 13 7.576 1.781 0.611 0.343 0.917 0.500 CB 0.987 13 residues pruned to eliminate duplicates Z: 15 8.514 1.588 0.358 0.414 0.929 0.500 CB 1.243 Z: 15 7.591 1.547 0.794 0.429 0.786 0.429 CA 1.001 11 residues pruned to eliminate duplicates Z: 11 8.867 1.943 0.586 0.341 1.000 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 9 6.236 1.652 0.143 0.602 0.875 0.625 CB 1.210 9 residues pruned to eliminate duplicates Z: 6 3.343 1.544 -0.106 0.594 1.000 1.000 CB 0.989 Z: 7 3.514 1.622 0.529 0.362 0.667 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 7 9.290 1.856 0.799 0.850 1.000 0.667 CB 0.841 7 residues pruned to eliminate duplicates Z: 9 12.150 1.942 0.821 0.576 1.000 0.750 CB 1.129 9 residues pruned to eliminate duplicates Z: 14 8.625 1.791 0.410 0.443 0.923 0.615 CB 1.088 16 residues pruned to eliminate duplicates Z: 11 6.868 1.761 0.326 0.363 0.900 0.400 CA 1.197 3 residues pruned to eliminate duplicates Z: 15 6.795 1.670 0.322 0.423 0.929 0.500 CA 0.959 22 residues pruned to eliminate duplicates Z: 20 10.782 1.876 0.788 0.335 0.842 0.526 CB 1.049 20 residues pruned to eliminate duplicates Z: 6 5.096 1.475 0.304 0.475 1.000 0.200 N 1.215 6 residues pruned to eliminate duplicates Z: 17 17.423 1.819 0.862 0.589 0.875 0.625 CA 1.350 22 residues pruned to eliminate duplicates Z: 17 11.622 1.849 0.465 0.475 0.938 0.562 CB 1.174 16 residues pruned to eliminate duplicates Z: 14 7.204 1.707 0.351 0.412 0.846 0.462 CA 1.123 7 residues pruned to eliminate duplicates Z: 14 7.143 1.643 0.376 0.477 0.923 0.692 CB 0.972 14 residues pruned to eliminate duplicates Z: 7 5.186 1.880 0.209 0.425 0.833 0.500 CA 1.208 7 residues pruned to eliminate duplicates Z: 18 12.128 1.788 0.706 0.487 0.882 0.765 CB 1.108 18 residues pruned to eliminate duplicates Z: 10 15.481 1.817 1.081 0.911 0.889 0.778 CB 1.088 10 residues pruned to eliminate duplicates Z: 12 8.143 1.820 0.632 0.364 0.818 0.545 CA 1.169 12 residues pruned to eliminate duplicates Z: 42 17.612 1.804 0.583 0.534 0.878 0.537 CB 1.061 36 residues pruned to eliminate duplicates Z: 7 3.739 1.386 0.340 0.633 0.833 0.500 CA 0.871 7 residues pruned to eliminate duplicates Z: 12 5.579 1.827 0.726 0.409 0.818 0.273 CB 0.717 12 residues pruned to eliminate duplicates Z: 7 6.384 1.755 0.659 0.840 0.833 0.500 CB 0.802 7 residues pruned to eliminate duplicates Z: 16 7.655 1.541 0.670 0.415 0.733 0.467 CA 1.144 16 residues pruned to eliminate duplicates Z: 24 10.956 1.707 0.429 0.353 0.913 0.565 CB 1.202 12 residues pruned to eliminate duplicates Z: 8 10.684 1.752 0.492 0.893 1.000 0.857 CA 1.109 8 residues pruned to eliminate duplicates Z: 8 4.948 1.516 0.446 0.483 0.857 0.571 CB 1.013 10 residues pruned to eliminate duplicates Z: 12 9.741 1.781 0.346 0.643 0.909 0.636 CB 1.179 12 residues pruned to eliminate duplicates Z: 26 12.456 1.716 0.444 0.572 0.880 0.560 CB 1.066 26 residues pruned to eliminate duplicates Z: 23 13.851 1.708 0.471 0.667 0.909 0.682 CB 1.108 23 residues pruned to eliminate duplicates Z: 18 10.395 1.840 0.723 0.358 0.882 0.588 CB 1.051 18 residues pruned to eliminate duplicates Z: 23 11.820 1.672 0.553 0.521 0.909 0.682 CB 1.046 22 residues pruned to eliminate duplicates Z: 12 12.971 1.740 0.532 0.776 0.909 0.818 CA 1.265 13 residues pruned to eliminate duplicates Z: 16 11.208 1.812 0.585 0.403 0.933 0.533 CB 1.196 16 residues pruned to eliminate duplicates Z: 13 11.385 1.669 0.759 0.696 0.833 0.667 CB 1.123 13 residues pruned to eliminate duplicates Z: 9 14.220 1.750 0.661 0.904 1.000 0.750 CA 1.232 9 residues pruned to eliminate duplicates Z: 9 4.140 1.604 0.560 0.414 0.750 0.625 CB 0.853 9 residues pruned to eliminate duplicates Z: 17 10.887 1.697 0.466 0.525 0.812 0.688 CA 1.313 17 residues pruned to eliminate duplicates Z: 11 8.847 1.502 0.378 0.878 0.900 0.700 CA 1.091 11 residues pruned to eliminate duplicates Z: 8 5.215 1.525 0.530 0.493 0.714 0.571 CB 1.191 8 residues pruned to eliminate duplicates Z: 9 6.764 1.714 0.411 0.327 1.000 0.375 CB 1.195 9 residues pruned to eliminate duplicates Z: 23 14.579 1.725 0.655 0.436 0.909 0.409 CB 1.280 23 residues pruned to eliminate duplicates Z: 12 11.714 1.712 0.582 0.693 0.909 0.545 CB 1.202 11 residues pruned to eliminate duplicates Z: 30 9.575 1.610 0.481 0.337 0.793 0.517 CB 1.124 30 residues pruned to eliminate duplicates Z: 11 7.832 1.789 0.388 0.542 0.900 0.700 CB 1.064 11 residues pruned to eliminate duplicates Z: 10 16.840 1.796 1.234 0.909 1.000 0.778 CB 0.993 10 residues pruned to eliminate duplicates Z: 10 5.863 1.669 0.174 0.621 0.778 0.556 CB 1.144 10 residues pruned to eliminate duplicates Z: 6 3.207 1.524 0.035 0.598 0.800 0.800 CB 1.035 Z: 16 11.852 1.836 0.734 0.458 0.933 0.467 CB 1.075 16 residues pruned to eliminate duplicates Z: 25 12.754 1.672 0.460 0.567 0.917 0.542 CB 1.090 25 residues pruned to eliminate duplicates Z: 11 4.629 1.746 0.402 0.602 0.700 0.700 CB 0.775 11 residues pruned to eliminate duplicates Z: 6 7.017 1.376 0.741 0.702 1.000 0.800 CA 1.090 6 residues pruned to eliminate duplicates Z: 6 4.801 1.529 0.309 0.731 1.000 0.600 CB 0.872 6 residues pruned to eliminate duplicates Z: 13 14.090 1.834 1.030 0.376 1.000 0.583 CB 1.246 13 residues pruned to eliminate duplicates Z: 23 10.612 1.632 0.310 0.552 0.955 0.591 CB 1.054 23 residues pruned to eliminate duplicates Z: 9 5.159 1.643 0.105 0.439 1.000 0.625 CB 1.069 9 residues pruned to eliminate duplicates Z: 10 17.797 1.666 1.010 0.884 1.000 0.778 CA 1.280 10 residues pruned to eliminate duplicates Z: 11 6.574 1.905 0.448 0.316 0.800 0.200 CB 1.154 11 residues pruned to eliminate duplicates Z: 36 19.174 1.906 0.636 0.418 0.914 0.486 CB 1.238 36 residues pruned to eliminate duplicates Z: 6 3.993 1.317 0.527 0.612 0.800 0.600 CA 0.999 6 residues pruned to eliminate duplicates Z: 14 7.350 1.644 0.134 0.652 0.923 0.615 CB 1.028 14 residues pruned to eliminate duplicates Z: 13 8.248 1.573 0.466 0.539 0.917 0.667 CB 1.085 13 residues pruned to eliminate duplicates Z: 26 13.141 1.721 0.447 0.425 0.920 0.560 CB 1.241 26 residues pruned to eliminate duplicates Z: 21 9.907 1.723 0.526 0.360 0.800 0.450 CB 1.224 19 residues pruned to eliminate duplicates Z: 17 8.378 1.886 0.533 0.343 0.875 0.625 CB 0.982 17 residues pruned to eliminate duplicates Z: 6 4.690 1.506 0.573 0.642 0.800 0.800 CB 0.969 5 residues pruned to eliminate duplicates Z: 19 12.047 1.840 0.566 0.490 0.944 0.444 CB 1.053 19 residues pruned to eliminate duplicates Z: 16 13.369 1.771 0.552 0.565 0.867 0.733 CA 1.361 16 residues pruned to eliminate duplicates Z: 13 7.846 1.723 0.611 0.429 0.917 0.500 CB 0.959 13 residues pruned to eliminate duplicates Z: 8 4.826 1.552 0.588 0.505 0.714 0.571 CA 1.031 7 residues pruned to eliminate duplicates Z: 6 6.375 1.761 0.419 0.556 1.000 0.800 CB 1.080 Z: 28 11.358 1.727 0.358 0.596 0.852 0.556 CB 0.998 28 residues pruned to eliminate duplicates Z: 9 3.257 1.232 0.571 0.276 0.875 0.625 N 0.876 9 residues pruned to eliminate duplicates Z: 6 6.284 1.619 0.258 0.623 1.000 0.600 CA 1.229 6 residues pruned to eliminate duplicates Z: 63 22.704 1.819 0.594 0.486 0.887 0.500 CB 1.137 63 residues pruned to eliminate duplicates Z: 29 8.531 1.712 0.406 0.301 0.786 0.536 CB 1.064 29 residues pruned to eliminate duplicates Z: 8 5.277 1.655 0.281 0.368 0.857 0.714 N 1.265 8 residues pruned to eliminate duplicates Z: 8 3.656 1.650 0.296 0.652 0.857 0.714 CB 0.654 8 residues pruned to eliminate duplicates Z: 6 5.291 1.393 0.719 0.624 1.000 0.800 CB 0.879 Z: 14 7.833 1.731 0.360 0.326 0.923 0.462 CA 1.211 14 residues pruned to eliminate duplicates Z: 7 9.757 1.745 0.739 0.734 1.000 0.833 CB 1.064 6 residues pruned to eliminate duplicates Z: 12 6.227 1.684 0.387 0.571 0.818 0.636 CB 0.918 12 residues pruned to eliminate duplicates Z: 11 15.088 1.533 0.915 0.886 1.000 0.800 CA 1.173 11 residues pruned to eliminate duplicates 8 1.734 1.463 0.285 0.211 0.571 0.286 CB 0.858 ? Z: 9 16.219 1.900 0.893 0.907 1.000 1.000 CB 1.134 9 residues pruned to eliminate duplicates Z: 11 3.501 1.510 0.452 0.250 0.900 0.700 CB 0.749 Z: 13 6.007 1.656 0.152 0.501 0.917 0.667 CB 0.990 13 residues pruned to eliminate duplicates Z: 6 2.063 1.618 0.704 0.298 0.400 0.400 N 1.048 Z: 13 13.355 1.715 0.916 0.769 0.917 0.417 CB 1.009 13 residues pruned to eliminate duplicates Z: 12 4.271 1.493 0.273 0.463 0.909 0.364 CB 0.774 12 residues pruned to eliminate duplicates Z: 8 5.884 1.460 0.700 0.541 0.857 0.571 CA 1.004 8 residues pruned to eliminate duplicates Z: 17 9.555 1.679 0.453 0.549 0.875 0.688 CB 1.067 13 residues pruned to eliminate duplicates Z: 8 5.407 1.755 0.366 0.566 0.714 0.429 CB 1.120 8 residues pruned to eliminate duplicates Z: 9 17.685 1.765 1.210 0.914 0.875 0.750 CA 1.296 9 residues pruned to eliminate duplicates Z: 6 2.985 1.387 0.733 0.375 1.000 0.400 CB 0.635 6 residues pruned to eliminate duplicates Z: 26 11.524 1.687 0.494 0.547 0.760 0.520 CA 1.149 26 residues pruned to eliminate duplicates Z: 6 3.532 1.686 0.121 0.347 0.800 0.600 CB 1.234 6 residues pruned to eliminate duplicates Z: 7 6.520 1.818 0.283 0.357 1.000 0.667 CA 1.331 7 residues pruned to eliminate duplicates Z: 10 5.788 1.727 0.294 0.530 1.000 0.444 CB 0.838 8 residues pruned to eliminate duplicates Z: 16 9.511 1.765 0.551 0.321 0.867 0.533 CA 1.261 16 residues pruned to eliminate duplicates Z: 7 2.803 1.193 0.449 0.443 1.000 0.667 CB 0.702 Z: 7 4.838 1.526 -0.056 0.745 1.000 1.000 N 1.102 6 residues pruned to eliminate duplicates Z: 11 5.511 1.720 0.479 0.383 0.700 0.100 CB 1.108 11 residues pruned to eliminate duplicates Z: 23 11.864 1.764 0.728 0.404 0.909 0.545 CB 1.010 23 residues pruned to eliminate duplicates Z: 23 11.167 1.754 0.382 0.425 0.818 0.409 CB 1.298 23 residues pruned to eliminate duplicates Z: 6 2.940 1.262 0.704 0.485 0.800 0.600 CB 0.775 Z: 28 7.193 1.614 0.439 0.434 0.741 0.481 CB 0.861 34 residues pruned to eliminate duplicates Z: 14 8.119 1.577 0.795 0.388 0.846 0.615 CB 1.058 35 residues pruned to eliminate duplicates Z: 6 3.115 1.408 0.611 0.451 0.800 0.600 CA 0.807 Z: 6 4.748 1.484 0.179 0.611 1.000 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 9 8.030 1.610 0.697 0.624 0.875 0.875 CA 1.056 9 residues pruned to eliminate duplicates Z: 11 13.157 1.675 0.993 0.805 0.900 0.700 CA 1.061 11 residues pruned to eliminate duplicates Z: 15 7.999 1.650 0.909 0.390 0.786 0.643 CB 0.970 15 residues pruned to eliminate duplicates Z: 14 6.636 1.533 0.336 0.539 0.846 0.538 CB 1.022 14 residues pruned to eliminate duplicates Z: 9 6.207 1.537 0.706 0.487 0.875 0.625 C 0.969 9 residues pruned to eliminate duplicates Z: 22 11.193 1.667 0.472 0.561 0.857 0.619 CB 1.095 22 residues pruned to eliminate duplicates Z: 6 5.697 1.589 0.020 0.687 1.000 0.600 CB 1.324 Z: 7 3.777 1.410 0.591 0.425 0.667 0.333 CB 1.115 Z: 12 8.423 1.687 0.417 0.705 0.909 0.545 CB 0.970 12 residues pruned to eliminate duplicates Z: 11 12.796 1.682 0.947 0.841 0.900 0.500 CA 1.024 11 residues pruned to eliminate duplicates Z: 12 7.005 1.559 0.533 0.391 0.909 0.636 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 4.994 1.525 0.548 0.549 0.875 0.500 CB 0.814 225 residues left after pruning, divided into chains as follows: A: 9 B: 17 C: 27 D: 23 E: 76 F: 12 G: 40 H: 10 I: 11 CC for partial structure against native data = 38.58 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.311, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.371, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.445, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.455, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.466, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.474, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.481, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.486, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.490, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.493, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1413 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 294 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 21.763 1.867 0.968 0.901 1.000 0.800 CB 1.337 B: 9 22.149 2.103 0.673 0.900 1.000 0.750 CA 1.590 C: 11 14.293 1.891 0.598 0.831 0.900 0.800 CA 1.249 11 residues pruned to eliminate duplicates D: 11 13.529 1.751 0.791 0.855 0.900 0.700 CA 1.119 11 residues pruned to eliminate duplicates E: 11 13.472 1.785 0.581 0.788 0.900 0.700 CA 1.302 10 residues pruned to eliminate duplicates F: 10 16.953 1.966 0.485 0.921 1.000 1.000 CA 1.362 10 residues pruned to eliminate duplicates G: 26 19.618 1.911 0.589 0.606 0.880 0.640 CB 1.328 H: 21 13.147 1.912 0.525 0.364 0.900 0.500 CB 1.296 I: 30 20.731 1.972 0.513 0.492 0.931 0.552 CB 1.397 J: 33 15.744 1.830 0.584 0.555 0.844 0.531 CB 1.078 32 residues pruned to eliminate duplicates K: 22 13.818 1.782 0.675 0.457 0.905 0.476 CB 1.167 4 residues pruned to eliminate duplicates L: 11 15.613 1.757 0.789 0.833 1.000 0.700 CA 1.178 11 residues pruned to eliminate duplicates M: 23 12.772 1.823 0.523 0.413 0.773 0.500 CB 1.389 N: 32 16.435 1.861 0.611 0.443 0.903 0.645 CB 1.156 5 residues pruned to eliminate duplicates O: 25 14.961 1.816 0.389 0.579 0.875 0.625 CB 1.283 25 residues pruned to eliminate duplicates P: 26 13.513 1.762 0.737 0.374 0.920 0.560 CB 1.098 26 residues pruned to eliminate duplicates Q: 23 15.698 1.991 0.547 0.383 0.864 0.455 CB 1.426 23 residues pruned to eliminate duplicates R: 22 18.804 2.036 0.654 0.401 0.952 0.429 CB 1.421 22 residues pruned to eliminate duplicates S: 21 17.515 2.019 0.594 0.398 0.950 0.650 CB 1.428 21 residues pruned to eliminate duplicates T: 6 3.902 1.512 0.410 0.624 0.800 0.600 CA 0.911 6 residues pruned to eliminate duplicates U: 20 10.654 1.814 0.577 0.324 0.842 0.526 CB 1.230 20 residues pruned to eliminate duplicates V: 11 12.699 1.776 0.632 0.870 0.900 0.700 CA 1.124 11 residues pruned to eliminate duplicates W: 11 13.700 1.727 0.624 0.825 1.000 0.600 CA 1.166 11 residues pruned to eliminate duplicates X: 29 16.113 1.772 0.402 0.562 0.893 0.607 CA 1.293 Y: 26 15.368 1.902 0.625 0.350 0.920 0.560 CB 1.271 26 residues pruned to eliminate duplicates Z: 15 7.569 1.723 0.328 0.318 0.857 0.357 CA 1.261 15 residues pruned to eliminate duplicates Z: 7 5.156 1.625 0.158 0.572 1.000 0.667 CA 1.043 7 residues pruned to eliminate duplicates Z: 6 8.856 1.918 0.729 0.714 1.000 1.000 CA 0.984 5 residues pruned to eliminate duplicates Z: 26 10.657 1.669 0.309 0.433 0.920 0.440 CB 1.138 26 residues pruned to eliminate duplicates Z: 15 9.423 1.837 0.512 0.398 0.786 0.500 CA 1.285 15 residues pruned to eliminate duplicates Z: 10 8.092 1.714 0.460 0.536 1.000 0.444 CA 1.040 8 residues pruned to eliminate duplicates Z: 16 23.271 2.016 0.829 0.586 0.933 0.667 CA 1.608 16 residues pruned to eliminate duplicates Z: 11 15.144 1.774 0.607 0.897 1.000 0.800 CA 1.203 10 residues pruned to eliminate duplicates Z: 7 7.159 1.458 0.540 0.814 1.000 0.833 CB 0.990 7 residues pruned to eliminate duplicates Z: 7 2.488 1.663 -0.335 0.554 1.000 0.833 CB 0.872 Z: 34 22.255 1.940 0.789 0.470 0.909 0.758 CB 1.266 73 residues pruned to eliminate duplicates Z: 10 11.363 1.818 0.552 0.621 1.000 0.889 CB 1.198 10 residues pruned to eliminate duplicates Z: 8 8.486 1.807 0.509 0.530 0.857 0.714 CB 1.332 Z: 15 11.793 2.032 0.603 0.422 0.929 0.714 CB 1.130 Z: 20 12.199 1.829 0.411 0.437 0.842 0.526 CB 1.374 20 residues pruned to eliminate duplicates 6 1.504 1.447 -0.102 0.438 0.600 0.600 CB 0.920 ? Z: 11 13.951 1.957 0.442 0.767 1.000 0.500 CA 1.234 11 residues pruned to eliminate duplicates Z: 7 4.219 1.464 0.568 0.493 0.667 0.667 N 1.134 Z: 32 15.711 1.857 0.510 0.573 0.806 0.613 CB 1.162 32 residues pruned to eliminate duplicates Z: 6 3.000 1.451 0.683 0.402 0.800 0.600 N 0.762 6 residues pruned to eliminate duplicates Z: 27 17.341 1.897 0.607 0.605 0.846 0.654 CB 1.193 27 residues pruned to eliminate duplicates Z: 12 10.136 1.942 0.292 0.388 1.000 0.364 CB 1.372 12 residues pruned to eliminate duplicates Z: 21 15.771 1.881 0.476 0.704 0.850 0.650 CA 1.241 25 residues pruned to eliminate duplicates Z: 11 9.862 1.877 0.349 0.784 0.900 0.500 CB 1.066 11 residues pruned to eliminate duplicates Z: 51 22.924 1.887 0.683 0.499 0.820 0.520 CB 1.245 51 residues pruned to eliminate duplicates Z: 16 5.531 1.553 0.157 0.249 0.867 0.400 CB 1.225 Z: 7 10.418 1.980 0.374 0.659 1.000 0.667 CB 1.349 8 residues pruned to eliminate duplicates Z: 12 11.834 1.814 0.604 0.670 0.909 0.364 CB 1.153 12 residues pruned to eliminate duplicates Z: 8 11.875 1.892 0.475 0.759 1.000 0.429 CA 1.278 8 residues pruned to eliminate duplicates Z: 9 5.181 1.582 0.856 0.555 0.750 0.625 CA 0.788 9 residues pruned to eliminate duplicates Z: 16 9.994 1.845 0.153 0.538 1.000 0.533 CB 1.168 16 residues pruned to eliminate duplicates Z: 19 18.536 2.058 0.610 0.439 1.000 0.611 CA 1.404 15 residues pruned to eliminate duplicates Z: 11 16.623 1.837 0.837 0.829 0.900 0.700 CA 1.303 11 residues pruned to eliminate duplicates Z: 16 9.900 1.902 0.230 0.441 0.933 0.400 CB 1.244 5 residues pruned to eliminate duplicates Z: 6 9.685 1.678 0.761 0.653 1.000 0.800 CA 1.271 7 residues pruned to eliminate duplicates Z: 6 4.641 1.579 0.371 0.685 0.800 0.600 CA 1.011 6 residues pruned to eliminate duplicates Z: 13 12.208 1.824 0.422 0.653 0.917 0.833 CB 1.286 13 residues pruned to eliminate duplicates Z: 35 12.951 1.746 0.321 0.362 0.882 0.500 CA 1.267 47 residues pruned to eliminate duplicates Z: 63 28.093 1.912 0.607 0.493 0.919 0.581 CB 1.272 76 residues pruned to eliminate duplicates Z: 24 13.314 1.881 0.670 0.402 0.870 0.696 CB 1.127 24 residues pruned to eliminate duplicates Z: 21 17.406 1.875 0.601 0.427 0.950 0.600 CB 1.473 21 residues pruned to eliminate duplicates Z: 12 9.648 1.871 0.325 0.647 0.909 0.455 CB 1.125 12 residues pruned to eliminate duplicates Z: 25 21.030 1.957 0.620 0.617 0.875 0.667 CB 1.386 25 residues pruned to eliminate duplicates Z: 41 19.705 1.885 0.477 0.412 0.900 0.525 CB 1.364 41 residues pruned to eliminate duplicates Z: 21 11.320 1.948 0.298 0.378 0.850 0.350 CB 1.340 Z: 6 5.807 1.615 0.387 0.661 0.800 0.600 CB 1.248 Z: 21 13.073 1.837 0.486 0.438 0.850 0.550 CB 1.342 21 residues pruned to eliminate duplicates Z: 18 13.931 1.913 0.600 0.420 0.941 0.412 CB 1.276 21 residues pruned to eliminate duplicates Z: 16 13.107 1.910 0.582 0.453 0.867 0.533 CB 1.356 16 residues pruned to eliminate duplicates Z: 19 11.123 1.993 0.381 0.350 0.833 0.333 CB 1.344 19 residues pruned to eliminate duplicates Z: 10 3.485 1.415 0.117 0.522 0.889 0.556 C 0.809 Z: 19 10.532 1.710 0.239 0.435 0.944 0.389 CB 1.327 16 residues pruned to eliminate duplicates Z: 20 10.491 1.836 0.490 0.372 0.895 0.579 CA 1.128 20 residues pruned to eliminate duplicates Z: 20 14.481 1.901 0.558 0.407 0.842 0.526 CA 1.468 20 residues pruned to eliminate duplicates Z: 23 17.793 1.934 0.839 0.479 0.955 0.773 CB 1.141 24 residues pruned to eliminate duplicates Z: 9 6.664 1.618 0.291 0.490 1.000 0.750 CA 1.140 Z: 17 12.729 1.884 0.832 0.435 0.812 0.500 CB 1.213 16 residues pruned to eliminate duplicates Z: 16 13.194 1.900 0.559 0.551 0.933 0.667 CB 1.173 16 residues pruned to eliminate duplicates Z: 6 2.048 1.297 0.289 0.411 0.600 0.600 CA 1.002 6 residues pruned to eliminate duplicates Z: 10 16.832 1.974 0.937 0.892 0.778 0.778 CA 1.355 11 residues pruned to eliminate duplicates Z: 10 16.234 1.979 0.674 0.901 0.889 0.778 CA 1.311 10 residues pruned to eliminate duplicates Z: 10 5.127 1.769 0.285 0.273 0.778 0.667 CA 1.251 Z: 9 6.888 1.809 0.769 0.406 0.750 0.250 CB 1.120 9 residues pruned to eliminate duplicates Z: 9 23.308 2.047 1.080 0.917 1.000 0.875 CB 1.365 9 residues pruned to eliminate duplicates Z: 14 11.196 1.799 0.322 0.601 0.923 0.538 CA 1.284 14 residues pruned to eliminate duplicates Z: 31 13.926 1.915 0.446 0.380 0.833 0.567 CB 1.252 35 residues pruned to eliminate duplicates Z: 42 17.406 1.869 0.515 0.480 0.902 0.585 CB 1.086 42 residues pruned to eliminate duplicates Z: 31 15.605 1.928 0.397 0.422 0.867 0.667 CB 1.324 31 residues pruned to eliminate duplicates 6 1.781 1.447 -0.087 0.505 1.000 0.800 CB 0.600 ? Z: 19 10.253 1.948 0.425 0.375 0.833 0.389 CB 1.195 19 residues pruned to eliminate duplicates Z: 19 18.286 2.017 0.617 0.422 1.000 0.389 CA 1.433 19 residues pruned to eliminate duplicates 8 1.758 1.291 0.288 0.348 0.714 0.571 CB 0.659 ? Z: 7 5.932 1.386 0.383 0.757 1.000 0.667 CA 1.006 6 residues pruned to eliminate duplicates Z: 10 4.451 1.552 0.219 0.303 0.778 0.667 C 1.255 10 residues pruned to eliminate duplicates Z: 11 4.642 1.478 0.624 0.167 0.800 0.400 CB 1.146 8 residues pruned to eliminate duplicates Z: 8 3.799 1.695 -0.178 0.511 0.714 0.429 N 1.428 8 residues pruned to eliminate duplicates Z: 16 16.674 1.833 0.869 0.678 0.800 0.533 CA 1.333 13 residues pruned to eliminate duplicates Z: 13 8.540 1.625 0.552 0.234 1.000 0.250 CB 1.331 9 residues pruned to eliminate duplicates Z: 11 4.377 1.583 0.395 0.347 0.800 0.300 CA 0.925 11 residues pruned to eliminate duplicates Z: 34 15.030 1.899 0.586 0.353 0.788 0.545 CB 1.293 34 residues pruned to eliminate duplicates Z: 28 16.277 1.859 0.553 0.553 0.889 0.519 CB 1.159 28 residues pruned to eliminate duplicates Z: 27 19.451 1.859 0.560 0.599 0.923 0.615 CB 1.297 27 residues pruned to eliminate duplicates Z: 9 2.521 1.477 -0.094 0.491 0.750 0.500 CB 0.896 Z: 37 14.135 1.864 0.486 0.346 0.833 0.472 CB 1.206 37 residues pruned to eliminate duplicates Z: 34 11.935 1.806 0.396 0.377 0.818 0.485 CB 1.148 34 residues pruned to eliminate duplicates Z: 8 4.989 1.561 0.043 0.518 0.857 0.714 O 1.329 7 residues pruned to eliminate duplicates Z: 11 11.676 1.702 0.999 0.516 0.900 0.700 CA 1.187 11 residues pruned to eliminate duplicates Z: 21 11.221 1.707 0.509 0.455 0.850 0.400 CB 1.200 19 residues pruned to eliminate duplicates Z: 27 18.263 1.840 0.573 0.556 0.962 0.538 CB 1.219 27 residues pruned to eliminate duplicates Z: 6 2.943 1.572 0.149 0.420 1.000 0.800 CB 0.792 6 residues pruned to eliminate duplicates Z: 18 8.495 1.649 0.746 0.286 0.765 0.471 CB 1.190 18 residues pruned to eliminate duplicates Z: 24 12.683 1.803 0.659 0.335 0.826 0.348 CB 1.282 24 residues pruned to eliminate duplicates Z: 21 12.867 1.934 0.486 0.372 0.900 0.550 CB 1.276 21 residues pruned to eliminate duplicates Z: 12 6.783 1.837 0.277 0.285 0.818 0.273 CA 1.358 12 residues pruned to eliminate duplicates Z: 26 17.570 1.832 0.580 0.610 0.880 0.600 CA 1.243 24 residues pruned to eliminate duplicates Z: 7 4.369 1.814 0.051 0.363 1.000 0.667 CA 1.084 Z: 8 3.710 1.464 0.185 0.548 0.714 0.571 C 1.080 9 residues pruned to eliminate duplicates Z: 16 10.171 1.825 0.377 0.517 0.800 0.667 CA 1.285 16 residues pruned to eliminate duplicates Z: 6 4.787 1.694 0.034 0.625 0.800 0.600 N 1.358 Z: 21 16.316 1.876 0.547 0.673 0.900 0.700 CA 1.191 21 residues pruned to eliminate duplicates Z: 27 15.382 1.870 0.497 0.460 0.846 0.615 CA 1.327 27 residues pruned to eliminate duplicates Z: 9 4.542 1.627 0.544 0.430 0.625 0.375 CB 1.100 9 residues pruned to eliminate duplicates Z: 22 14.512 1.790 0.442 0.674 0.905 0.667 CB 1.155 22 residues pruned to eliminate duplicates Z: 17 11.119 1.806 0.739 0.333 0.938 0.500 CB 1.134 17 residues pruned to eliminate duplicates Z: 23 9.452 1.623 0.515 0.366 0.955 0.455 CB 0.992 23 residues pruned to eliminate duplicates Z: 11 16.279 1.971 0.620 0.770 1.000 0.600 CA 1.269 11 residues pruned to eliminate duplicates Z: 27 19.432 1.865 0.565 0.566 0.923 0.577 CB 1.328 27 residues pruned to eliminate duplicates Z: 12 16.425 1.737 0.829 0.895 0.909 0.727 CA 1.230 12 residues pruned to eliminate duplicates Z: 10 4.904 1.699 0.109 0.610 0.889 0.556 CB 0.879 9 residues pruned to eliminate duplicates Z: 8 7.517 1.798 0.268 0.561 0.857 0.571 CA 1.371 9 residues pruned to eliminate duplicates Z: 6 2.085 1.391 0.173 0.580 0.800 0.600 CB 0.662 Z: 26 15.510 1.876 0.467 0.603 0.760 0.560 CB 1.345 26 residues pruned to eliminate duplicates Z: 15 11.517 1.773 0.422 0.625 0.857 0.571 CB 1.266 15 residues pruned to eliminate duplicates Z: 15 9.338 1.598 0.571 0.417 0.857 0.571 C 1.265 15 residues pruned to eliminate duplicates Z: 24 10.069 1.793 0.575 0.395 0.913 0.478 CB 0.910 24 residues pruned to eliminate duplicates Z: 7 5.662 1.301 0.674 0.887 0.833 0.333 N 0.918 Z: 6 2.690 1.657 -0.299 0.524 1.000 0.800 N 1.011 Z: 14 6.991 1.730 0.324 0.292 0.846 0.385 CB 1.263 12 residues pruned to eliminate duplicates Z: 28 18.042 1.812 0.503 0.616 0.889 0.593 CB 1.286 28 residues pruned to eliminate duplicates Z: 44 18.289 1.803 0.528 0.438 0.930 0.558 CB 1.160 44 residues pruned to eliminate duplicates Z: 27 13.414 1.864 0.444 0.568 0.808 0.577 CB 1.133 27 residues pruned to eliminate duplicates Z: 20 10.818 1.880 0.355 0.373 0.895 0.684 CB 1.247 20 residues pruned to eliminate duplicates Z: 10 16.868 1.950 0.910 0.880 0.889 0.444 CA 1.231 10 residues pruned to eliminate duplicates Z: 31 14.223 1.797 0.449 0.467 0.933 0.600 CB 1.105 31 residues pruned to eliminate duplicates Z: 10 4.563 1.475 0.104 0.496 0.778 0.556 C 1.205 8 residues pruned to eliminate duplicates Z: 6 3.643 1.575 0.007 0.608 0.800 0.600 CB 1.159 Z: 21 12.656 1.876 0.499 0.437 0.800 0.450 CA 1.343 21 residues pruned to eliminate duplicates Z: 19 14.262 1.895 0.527 0.503 0.889 0.556 CB 1.302 19 residues pruned to eliminate duplicates Z: 8 2.504 1.491 -0.032 0.294 1.000 0.286 CB 0.826 Z: 10 14.431 1.842 0.579 0.727 1.000 0.889 CB 1.348 10 residues pruned to eliminate duplicates Z: 33 14.549 1.846 0.428 0.403 0.906 0.562 CB 1.193 33 residues pruned to eliminate duplicates Z: 6 3.278 1.422 -0.151 0.754 1.000 0.800 CB 0.968 6 residues pruned to eliminate duplicates Z: 8 13.812 1.933 0.607 0.908 1.000 1.000 CB 1.194 8 residues pruned to eliminate duplicates Z: 9 7.845 1.475 0.937 0.526 0.875 0.625 CB 1.081 Z: 7 4.653 1.282 0.817 0.553 0.833 0.333 C 0.930 Z: 9 2.783 1.428 0.033 0.350 0.875 0.375 CB 0.897 Z: 21 11.941 1.747 0.706 0.321 0.850 0.500 CB 1.284 21 residues pruned to eliminate duplicates Z: 22 11.608 1.850 0.248 0.446 0.857 0.571 CB 1.353 22 residues pruned to eliminate duplicates Z: 21 13.256 1.913 0.378 0.578 0.850 0.650 CB 1.227 21 residues pruned to eliminate duplicates Z: 15 10.341 1.807 0.245 0.490 0.857 0.786 CA 1.447 15 residues pruned to eliminate duplicates Z: 7 4.250 1.506 0.371 0.441 0.667 0.667 C 1.340 Z: 6 6.149 1.609 0.616 0.630 0.800 0.800 CA 1.169 Z: 9 4.826 1.512 0.392 0.618 0.750 0.500 CB 0.967 8 residues pruned to eliminate duplicates Z: 10 12.079 1.823 0.829 0.425 0.889 0.333 N 1.468 10 residues pruned to eliminate duplicates Z: 12 6.425 1.696 0.061 0.574 0.909 0.636 CB 1.103 12 residues pruned to eliminate duplicates Z: 26 21.623 1.905 0.672 0.631 0.920 0.640 CB 1.305 27 residues pruned to eliminate duplicates Z: 6 8.658 1.834 0.175 0.816 1.000 0.800 CA 1.366 6 residues pruned to eliminate duplicates Z: 14 8.858 1.713 0.274 0.478 0.923 0.615 CB 1.246 14 residues pruned to eliminate duplicates Z: 6 7.501 1.705 0.411 0.787 1.000 0.800 CB 1.084 Using tripeptides from previous cycle as seeds Z: 9 7.789 1.486 0.766 0.488 0.875 0.375 CA 1.214 8 residues pruned to eliminate duplicates Z: 6 3.721 1.769 0.495 0.262 0.800 0.200 CB 1.033 6 residues pruned to eliminate duplicates Z: 23 17.966 1.892 0.594 0.451 0.955 0.455 CB 1.399 27 residues pruned to eliminate duplicates Z: 6 3.492 1.263 1.007 0.337 1.000 0.600 CB 0.736 6 residues pruned to eliminate duplicates Z: 22 17.768 1.889 0.621 0.443 0.952 0.524 CA 1.411 22 residues pruned to eliminate duplicates Z: 6 7.146 1.848 0.181 0.512 1.000 0.600 CA 1.447 6 residues pruned to eliminate duplicates Z: 22 15.975 1.865 0.445 0.477 0.952 0.429 CB 1.390 22 residues pruned to eliminate duplicates Z: 27 12.979 1.815 0.423 0.395 0.885 0.385 CB 1.245 27 residues pruned to eliminate duplicates Z: 24 15.859 1.857 0.631 0.386 0.913 0.435 CA 1.349 23 residues pruned to eliminate duplicates Z: 7 4.981 1.719 0.297 0.353 1.000 0.167 CA 1.070 7 residues pruned to eliminate duplicates Z: 22 11.442 1.841 0.516 0.335 0.810 0.381 CA 1.324 22 residues pruned to eliminate duplicates Z: 23 13.742 1.845 0.561 0.426 0.818 0.455 CA 1.343 23 residues pruned to eliminate duplicates Z: 21 12.031 1.936 0.286 0.427 0.850 0.400 CB 1.371 21 residues pruned to eliminate duplicates Z: 20 16.994 1.983 0.506 0.450 0.895 0.579 CA 1.536 20 residues pruned to eliminate duplicates Z: 15 10.909 1.797 0.470 0.582 0.857 0.571 CB 1.190 15 residues pruned to eliminate duplicates Z: 20 16.518 1.925 0.498 0.674 0.895 0.737 CB 1.252 20 residues pruned to eliminate duplicates Z: 25 18.991 1.848 0.543 0.626 0.917 0.625 CB 1.318 25 residues pruned to eliminate duplicates Z: 10 14.688 1.994 0.733 0.738 1.000 0.556 CA 1.143 10 residues pruned to eliminate duplicates Z: 20 15.105 1.884 0.428 0.649 0.895 0.684 CB 1.254 20 residues pruned to eliminate duplicates Z: 25 16.001 1.861 0.469 0.593 0.875 0.667 CA 1.249 25 residues pruned to eliminate duplicates Z: 27 17.663 1.838 0.546 0.613 0.846 0.615 CA 1.295 27 residues pruned to eliminate duplicates Z: 12 15.658 1.927 0.522 0.766 1.000 0.545 CA 1.272 12 residues pruned to eliminate duplicates Z: 8 3.872 1.630 0.260 0.350 0.714 0.286 CB 1.173 8 residues pruned to eliminate duplicates Z: 21 16.667 1.858 0.557 0.671 0.900 0.700 CA 1.222 21 residues pruned to eliminate duplicates Z: 21 17.929 1.874 0.614 0.689 0.900 0.600 CA 1.239 21 residues pruned to eliminate duplicates Z: 26 17.737 1.858 0.507 0.605 0.920 0.480 CA 1.246 26 residues pruned to eliminate duplicates Z: 23 14.691 1.854 0.416 0.586 0.909 0.636 CB 1.209 23 residues pruned to eliminate duplicates Z: 49 24.497 1.876 0.535 0.508 0.896 0.479 CA 1.359 51 residues pruned to eliminate duplicates Z: 6 5.010 1.539 0.777 0.305 1.000 0.800 CA 1.017 6 residues pruned to eliminate duplicates Z: 26 15.571 1.814 0.459 0.576 0.920 0.640 CA 1.188 26 residues pruned to eliminate duplicates Z: 26 17.119 1.880 0.403 0.621 0.920 0.600 CB 1.259 26 residues pruned to eliminate duplicates Z: 18 12.001 1.705 0.507 0.490 0.882 0.529 CA 1.297 18 residues pruned to eliminate duplicates Z: 27 16.867 1.801 0.428 0.606 0.962 0.769 CB 1.209 27 residues pruned to eliminate duplicates Z: 26 14.091 1.838 0.426 0.574 0.840 0.480 CB 1.192 26 residues pruned to eliminate duplicates Z: 27 16.169 1.808 0.445 0.618 0.923 0.692 CA 1.176 27 residues pruned to eliminate duplicates Z: 27 17.427 1.833 0.493 0.608 0.923 0.577 CA 1.221 27 residues pruned to eliminate duplicates Z: 32 16.523 1.786 0.533 0.550 0.839 0.548 CB 1.230 32 residues pruned to eliminate duplicates Z: 19 15.284 2.001 0.559 0.389 0.889 0.389 CB 1.461 22 residues pruned to eliminate duplicates Z: 6 4.777 1.495 0.512 0.407 1.000 0.400 CB 1.042 6 residues pruned to eliminate duplicates Z: 22 12.102 1.841 0.382 0.380 0.905 0.476 CB 1.303 22 residues pruned to eliminate duplicates Z: 17 13.848 1.969 0.544 0.491 0.812 0.562 CB 1.414 17 residues pruned to eliminate duplicates Z: 19 12.521 2.026 0.443 0.380 0.833 0.444 CB 1.376 19 residues pruned to eliminate duplicates Z: 20 11.592 1.987 0.473 0.352 0.789 0.474 CB 1.350 20 residues pruned to eliminate duplicates Z: 17 14.490 1.972 0.616 0.483 0.875 0.500 CB 1.322 17 residues pruned to eliminate duplicates Z: 18 15.143 1.926 0.540 0.425 0.941 0.471 CA 1.422 18 residues pruned to eliminate duplicates Z: 13 9.926 1.922 0.591 0.315 0.833 0.417 CB 1.379 13 residues pruned to eliminate duplicates Z: 29 14.991 1.877 0.571 0.398 0.821 0.464 CB 1.302 19 residues pruned to eliminate duplicates Z: 6 3.963 1.754 0.176 0.420 0.800 0.400 CB 1.168 6 residues pruned to eliminate duplicates Z: 42 19.014 1.863 0.469 0.408 0.927 0.585 CB 1.290 58 residues pruned to eliminate duplicates Z: 6 6.364 1.503 0.679 0.469 1.000 0.600 CA 1.165 6 residues pruned to eliminate duplicates Z: 32 16.702 1.894 0.497 0.594 0.871 0.516 CB 1.111 32 residues pruned to eliminate duplicates Z: 27 18.188 1.911 0.498 0.579 0.923 0.538 CB 1.251 27 residues pruned to eliminate duplicates Z: 30 17.976 1.825 0.566 0.537 0.931 0.552 CB 1.209 30 residues pruned to eliminate duplicates Z: 22 15.722 1.819 0.675 0.549 0.857 0.619 CB 1.252 22 residues pruned to eliminate duplicates Z: 21 15.672 1.837 0.552 0.562 0.900 0.600 CB 1.286 21 residues pruned to eliminate duplicates Z: 50 25.897 1.941 0.614 0.521 0.898 0.571 CB 1.289 50 residues pruned to eliminate duplicates Z: 27 18.497 1.856 0.618 0.562 0.885 0.538 CB 1.286 27 residues pruned to eliminate duplicates Z: 25 18.236 1.899 0.532 0.545 0.917 0.542 CB 1.336 25 residues pruned to eliminate duplicates Z: 26 18.634 1.871 0.516 0.611 0.880 0.680 CB 1.345 26 residues pruned to eliminate duplicates Z: 38 19.691 1.892 0.460 0.510 0.892 0.622 CB 1.301 38 residues pruned to eliminate duplicates Z: 6 4.549 1.694 0.243 0.618 0.800 0.600 CB 1.080 6 residues pruned to eliminate duplicates Z: 28 17.961 1.887 0.548 0.584 0.889 0.630 CB 1.229 28 residues pruned to eliminate duplicates Z: 27 19.590 1.886 0.510 0.572 0.962 0.654 CB 1.308 27 residues pruned to eliminate duplicates Z: 36 17.773 1.867 0.589 0.518 0.829 0.600 CB 1.200 36 residues pruned to eliminate duplicates Z: 27 17.862 1.894 0.547 0.543 0.885 0.577 CB 1.296 27 residues pruned to eliminate duplicates Z: 26 21.807 1.949 0.589 0.630 0.920 0.760 CB 1.355 26 residues pruned to eliminate duplicates Z: 28 18.072 1.856 0.549 0.556 0.889 0.630 CB 1.289 28 residues pruned to eliminate duplicates Z: 28 18.500 1.891 0.561 0.590 0.889 0.704 CB 1.245 28 residues pruned to eliminate duplicates Z: 27 20.584 1.895 0.587 0.635 0.923 0.692 CB 1.281 27 residues pruned to eliminate duplicates Z: 27 18.926 1.943 0.560 0.590 0.846 0.731 CB 1.328 27 residues pruned to eliminate duplicates Z: 7 5.642 1.787 0.402 0.446 0.833 0.500 CA 1.166 7 residues pruned to eliminate duplicates Z: 65 26.737 1.903 0.552 0.517 0.875 0.609 CB 1.272 65 residues pruned to eliminate duplicates Z: 26 22.545 1.925 0.537 0.629 1.000 0.640 CB 1.350 26 residues pruned to eliminate duplicates Z: 52 25.580 1.962 0.711 0.436 0.882 0.569 CB 1.293 52 residues pruned to eliminate duplicates Z: 21 19.959 2.075 0.691 0.464 0.900 0.450 CB 1.465 21 residues pruned to eliminate duplicates Z: 8 8.107 1.938 0.706 0.305 0.857 0.143 CB 1.344 8 residues pruned to eliminate duplicates Z: 21 19.160 2.087 0.573 0.426 0.900 0.450 CB 1.565 21 residues pruned to eliminate duplicates Z: 23 18.292 1.979 0.710 0.373 0.955 0.364 CB 1.382 23 residues pruned to eliminate duplicates Z: 21 18.412 2.074 0.665 0.423 0.900 0.450 CB 1.434 21 residues pruned to eliminate duplicates Z: 24 17.064 1.937 0.450 0.484 0.913 0.348 CA 1.410 24 residues pruned to eliminate duplicates Z: 23 16.101 1.956 0.657 0.441 0.864 0.455 CB 1.304 23 residues pruned to eliminate duplicates Z: 20 19.065 2.093 0.515 0.436 0.947 0.474 CA 1.555 20 residues pruned to eliminate duplicates Z: 21 19.065 2.060 0.613 0.456 0.950 0.400 CA 1.411 21 residues pruned to eliminate duplicates Z: 49 23.323 1.990 0.536 0.425 0.875 0.562 CA 1.361 49 residues pruned to eliminate duplicates Z: 23 19.044 2.016 0.762 0.426 0.909 0.364 CB 1.357 23 residues pruned to eliminate duplicates Z: 21 19.782 2.050 0.629 0.441 0.950 0.450 CB 1.482 21 residues pruned to eliminate duplicates Z: 21 17.453 2.050 0.538 0.461 0.900 0.550 CA 1.431 21 residues pruned to eliminate duplicates Z: 21 22.650 2.095 0.809 0.436 0.950 0.450 CB 1.502 21 residues pruned to eliminate duplicates Z: 11 9.873 1.716 0.940 0.445 0.800 0.600 N 1.240 11 residues pruned to eliminate duplicates Z: 11 10.304 1.802 0.735 0.538 0.800 0.600 CB 1.255 11 residues pruned to eliminate duplicates Z: 21 20.172 2.073 0.663 0.430 0.950 0.600 CB 1.481 21 residues pruned to eliminate duplicates Z: 51 24.245 1.912 0.566 0.500 0.900 0.500 CB 1.273 51 residues pruned to eliminate duplicates Z: 18 11.158 1.798 0.400 0.446 0.765 0.588 CB 1.487 18 residues pruned to eliminate duplicates Z: 28 14.267 1.945 0.379 0.397 0.889 0.481 CB 1.284 28 residues pruned to eliminate duplicates Z: 43 26.002 2.037 0.664 0.411 0.929 0.595 CB 1.400 43 residues pruned to eliminate duplicates Z: 21 9.763 1.827 0.398 0.370 0.850 0.550 CB 1.156 21 residues pruned to eliminate duplicates Z: 31 18.078 1.927 0.545 0.460 0.900 0.700 CB 1.283 31 residues pruned to eliminate duplicates Z: 36 12.128 1.859 0.411 0.271 0.857 0.486 CB 1.184 36 residues pruned to eliminate duplicates Z: 30 15.241 1.953 0.435 0.388 0.862 0.586 CA 1.318 30 residues pruned to eliminate duplicates Z: 35 14.930 1.873 0.552 0.316 0.882 0.559 CB 1.224 35 residues pruned to eliminate duplicates Z: 12 10.873 1.942 0.630 0.427 0.909 0.727 CA 1.228 12 residues pruned to eliminate duplicates Z: 23 14.182 1.917 0.627 0.331 0.909 0.591 CA 1.284 23 residues pruned to eliminate duplicates Z: 30 15.495 1.871 0.496 0.327 0.966 0.552 CB 1.287 30 residues pruned to eliminate duplicates Z: 27 12.230 1.833 0.537 0.332 0.885 0.538 CB 1.157 27 residues pruned to eliminate duplicates Z: 20 15.205 2.011 0.627 0.353 0.895 0.526 CA 1.397 20 residues pruned to eliminate duplicates Z: 26 12.764 1.915 0.511 0.339 0.840 0.440 CB 1.252 26 residues pruned to eliminate duplicates Z: 36 18.048 1.895 0.611 0.384 0.800 0.543 CB 1.413 36 residues pruned to eliminate duplicates Z: 22 9.076 1.896 0.403 0.346 0.762 0.571 CB 1.155 22 residues pruned to eliminate duplicates Z: 23 16.293 2.045 0.507 0.411 0.909 0.591 CA 1.361 23 residues pruned to eliminate duplicates Z: 32 16.760 1.924 0.583 0.376 0.871 0.516 CB 1.295 32 residues pruned to eliminate duplicates Z: 31 14.681 1.938 0.520 0.411 0.867 0.533 CB 1.152 31 residues pruned to eliminate duplicates Z: 25 19.111 1.981 0.726 0.408 0.917 0.625 CB 1.370 25 residues pruned to eliminate duplicates Z: 24 15.158 1.944 0.528 0.380 0.870 0.609 CB 1.389 24 residues pruned to eliminate duplicates Z: 22 14.031 1.934 0.544 0.404 0.905 0.476 CB 1.254 22 residues pruned to eliminate duplicates Z: 24 19.754 2.025 0.743 0.459 0.913 0.652 CB 1.333 24 residues pruned to eliminate duplicates Z: 25 17.245 2.022 0.642 0.447 0.917 0.625 CB 1.221 25 residues pruned to eliminate duplicates Z: 30 15.865 1.867 0.583 0.337 0.897 0.586 CB 1.328 30 residues pruned to eliminate duplicates Z: 27 15.804 1.898 0.727 0.382 0.769 0.577 CA 1.394 27 residues pruned to eliminate duplicates Z: 30 17.742 1.962 0.605 0.382 0.897 0.621 CB 1.323 30 residues pruned to eliminate duplicates Z: 24 17.722 2.019 0.680 0.404 0.913 0.565 CB 1.320 24 residues pruned to eliminate duplicates Z: 33 18.997 1.816 0.803 0.346 0.938 0.500 CB 1.294 33 residues pruned to eliminate duplicates Z: 13 10.934 2.009 0.618 0.387 0.833 0.583 CA 1.314 13 residues pruned to eliminate duplicates Z: 20 8.278 1.679 0.178 0.436 0.895 0.474 CB 1.146 20 residues pruned to eliminate duplicates Z: 16 6.931 1.764 0.122 0.387 0.867 0.400 CB 1.176 16 residues pruned to eliminate duplicates Z: 17 8.860 1.734 0.119 0.479 0.875 0.438 CB 1.333 17 residues pruned to eliminate duplicates Z: 14 7.981 1.800 0.175 0.463 0.846 0.462 CB 1.285 14 residues pruned to eliminate duplicates Z: 37 16.678 1.830 0.457 0.472 0.861 0.583 CB 1.246 37 residues pruned to eliminate duplicates Z: 26 13.873 1.813 0.361 0.507 0.880 0.480 CB 1.269 46 residues pruned to eliminate duplicates Z: 28 16.920 1.827 0.401 0.532 0.889 0.519 CB 1.387 28 residues pruned to eliminate duplicates Z: 19 9.077 1.764 0.280 0.396 0.889 0.500 CB 1.190 Z: 6 3.174 1.328 0.379 0.477 1.000 0.600 C 0.793 6 residues pruned to eliminate duplicates Z: 8 3.826 1.613 0.367 0.428 0.714 0.429 CB 0.989 8 residues pruned to eliminate duplicates Z: 36 10.837 1.806 0.313 0.338 0.829 0.400 CB 1.113 36 residues pruned to eliminate duplicates Z: 19 10.790 1.856 0.524 0.391 0.833 0.611 CB 1.212 19 residues pruned to eliminate duplicates Z: 35 18.654 1.959 0.494 0.390 0.912 0.441 CA 1.347 35 residues pruned to eliminate duplicates Z: 36 17.678 1.908 0.539 0.414 0.829 0.486 CB 1.344 36 residues pruned to eliminate duplicates Z: 36 14.246 1.874 0.433 0.372 0.886 0.457 CB 1.161 36 residues pruned to eliminate duplicates Z: 9 7.180 1.797 0.621 0.356 0.875 0.375 CA 1.163 9 residues pruned to eliminate duplicates Z: 18 8.925 1.870 0.327 0.364 0.941 0.529 CB 1.072 18 residues pruned to eliminate duplicates Z: 31 15.647 1.913 0.514 0.413 0.867 0.467 CA 1.246 31 residues pruned to eliminate duplicates Z: 14 8.406 1.895 0.809 0.315 0.923 0.615 CB 0.904 14 residues pruned to eliminate duplicates Z: 25 12.590 1.876 0.448 0.357 0.917 0.625 CB 1.204 25 residues pruned to eliminate duplicates Z: 51 21.932 1.919 0.537 0.407 0.880 0.480 CB 1.318 51 residues pruned to eliminate duplicates Z: 24 11.880 1.836 0.668 0.343 0.870 0.609 CB 1.104 24 residues pruned to eliminate duplicates Z: 35 15.300 1.835 0.546 0.376 0.912 0.500 CB 1.158 35 residues pruned to eliminate duplicates Z: 21 11.541 1.859 0.601 0.366 0.850 0.550 CB 1.178 21 residues pruned to eliminate duplicates Z: 45 19.837 1.899 0.556 0.388 0.886 0.477 CA 1.286 45 residues pruned to eliminate duplicates Z: 18 14.086 1.938 0.579 0.422 1.000 0.471 CB 1.211 18 residues pruned to eliminate duplicates Z: 32 13.062 1.807 0.481 0.371 0.968 0.516 CB 1.040 32 residues pruned to eliminate duplicates Z: 37 17.661 1.820 0.729 0.394 0.944 0.556 CB 1.107 37 residues pruned to eliminate duplicates Z: 18 8.065 1.811 0.402 0.381 0.824 0.412 CB 1.062 18 residues pruned to eliminate duplicates Z: 8 8.611 1.675 0.780 0.466 0.857 0.286 CB 1.318 8 residues pruned to eliminate duplicates Z: 33 14.189 1.826 0.650 0.417 0.844 0.500 CB 1.076 33 residues pruned to eliminate duplicates Z: 24 10.906 1.740 0.595 0.396 0.826 0.522 CB 1.107 40 residues pruned to eliminate duplicates Z: 10 19.661 1.994 0.933 0.896 0.889 0.667 CA 1.370 10 residues pruned to eliminate duplicates Z: 15 11.674 1.652 0.764 0.620 1.000 0.643 CB 0.956 15 residues pruned to eliminate duplicates Z: 10 18.752 2.032 0.991 0.787 1.000 0.778 CB 1.200 10 residues pruned to eliminate duplicates Z: 11 17.476 1.956 0.907 0.751 1.000 0.700 CB 1.184 11 residues pruned to eliminate duplicates Z: 11 19.587 1.948 0.915 0.756 1.000 0.900 CB 1.321 11 residues pruned to eliminate duplicates Z: 10 21.740 2.061 0.905 0.802 1.000 0.778 CB 1.417 10 residues pruned to eliminate duplicates Z: 11 14.225 1.913 0.701 0.722 0.900 0.700 CB 1.257 11 residues pruned to eliminate duplicates Z: 9 25.838 2.085 1.132 0.905 1.000 0.750 CB 1.462 11 residues pruned to eliminate duplicates Z: 12 18.603 1.952 0.782 0.659 0.909 0.727 CA 1.531 13 residues pruned to eliminate duplicates Z: 11 21.963 1.989 1.063 0.842 0.900 0.800 CA 1.401 10 residues pruned to eliminate duplicates Z: 10 23.236 2.006 0.890 0.855 1.000 0.667 CA 1.508 10 residues pruned to eliminate duplicates Z: 10 12.161 1.847 0.495 0.808 0.889 0.778 CA 1.263 10 residues pruned to eliminate duplicates Z: 13 14.902 1.926 0.776 0.665 0.750 0.667 CA 1.438 13 residues pruned to eliminate duplicates Z: 21 19.759 1.774 0.887 0.601 0.900 0.700 CA 1.333 16 residues pruned to eliminate duplicates Z: 10 19.620 1.999 0.890 0.890 0.889 0.556 CA 1.402 10 residues pruned to eliminate duplicates Z: 21 15.871 1.764 0.738 0.651 0.850 0.600 CA 1.184 21 residues pruned to eliminate duplicates Z: 13 19.200 1.927 0.874 0.690 0.917 0.583 CB 1.406 13 residues pruned to eliminate duplicates 207 residues left after pruning, divided into chains as follows: A: 6 B: 92 C: 83 D: 9 E: 17 CC for partial structure against native data = 34.97 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.329, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.385, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.452, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.459, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.468, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.475, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.481, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.486, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.489, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.492, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1446 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.129 2.047 0.422 0.896 1.000 0.875 CA 1.316 B: 10 14.259 2.022 0.604 0.861 0.778 0.444 CA 1.385 C: 9 20.112 2.098 0.632 0.925 1.000 0.875 CA 1.457 9 residues pruned to eliminate duplicates D: 8 18.107 2.123 0.714 0.904 1.000 1.000 CA 1.339 9 residues pruned to eliminate duplicates E: 17 12.099 2.027 0.363 0.349 0.875 0.375 CA 1.473 F: 28 21.039 1.812 0.576 0.613 0.926 0.481 CB 1.376 G: 8 15.012 2.159 0.418 0.905 0.857 0.714 CA 1.538 8 residues pruned to eliminate duplicates H: 24 17.451 1.988 0.592 0.449 0.957 0.609 CB 1.266 I: 9 15.036 1.808 0.784 0.894 1.000 0.750 CA 1.183 10 residues pruned to eliminate duplicates J: 24 16.007 1.886 0.405 0.564 0.870 0.565 CB 1.362 24 residues pruned to eliminate duplicates K: 17 14.440 1.916 0.469 0.582 0.875 0.625 CA 1.355 L: 9 9.309 1.755 0.538 0.553 0.875 0.625 CB 1.324 M: 10 12.883 1.957 0.562 0.870 0.889 0.778 CA 1.154 8 residues pruned to eliminate duplicates N: 10 19.925 2.004 0.910 0.896 0.889 0.667 CB 1.398 11 residues pruned to eliminate duplicates O: 15 8.665 1.909 0.407 0.420 0.786 0.643 CB 1.193 P: 14 6.719 1.723 0.564 0.263 0.692 0.385 CB 1.310 Q: 19 13.176 1.851 0.389 0.556 0.833 0.556 CB 1.372 R: 11 11.919 1.761 0.333 0.843 1.000 0.900 CA 1.195 11 residues pruned to eliminate duplicates S: 10 6.421 1.562 0.509 0.565 0.778 0.667 CA 1.097 9 residues pruned to eliminate duplicates T: 11 16.604 1.952 0.571 0.872 0.900 0.600 CA 1.387 10 residues pruned to eliminate duplicates U: 22 17.339 2.044 0.741 0.380 0.905 0.429 CB 1.335 19 residues pruned to eliminate duplicates V: 6 6.458 1.842 0.564 0.671 1.000 0.600 CA 0.856 6 residues pruned to eliminate duplicates W: 6 6.197 1.709 0.333 0.552 1.000 0.600 N 1.157 X: 7 5.524 1.548 0.476 0.409 0.833 0.333 O 1.304 7 residues pruned to eliminate duplicates Y: 7 3.705 1.594 0.763 0.466 0.833 0.500 CB 0.668 Z: 39 24.024 1.960 0.645 0.454 0.921 0.658 CB 1.377 39 residues pruned to eliminate duplicates Z: 11 12.987 1.791 0.578 0.884 0.900 0.600 CA 1.166 11 residues pruned to eliminate duplicates Z: 29 15.802 1.872 0.484 0.383 0.964 0.571 CB 1.262 14 residues pruned to eliminate duplicates Z: 13 8.703 2.037 0.407 0.389 0.750 0.667 CB 1.314 15 residues pruned to eliminate duplicates Z: 26 19.799 1.867 0.413 0.677 0.960 0.600 CA 1.330 19 residues pruned to eliminate duplicates Z: 23 21.123 1.921 0.650 0.473 1.000 0.636 CA 1.460 23 residues pruned to eliminate duplicates Z: 27 19.062 1.858 0.395 0.600 0.962 0.615 CB 1.364 27 residues pruned to eliminate duplicates Z: 26 23.959 1.922 0.646 0.671 0.920 0.720 CB 1.406 28 residues pruned to eliminate duplicates Z: 20 17.855 1.834 0.620 0.649 1.000 0.684 CB 1.200 20 residues pruned to eliminate duplicates Z: 22 17.269 1.933 0.607 0.465 0.810 0.476 CA 1.553 22 residues pruned to eliminate duplicates Z: 13 11.629 1.972 0.616 0.430 0.917 0.583 CB 1.235 13 residues pruned to eliminate duplicates 6 1.749 1.413 -0.207 0.617 0.800 0.600 CB 0.782 ? Z: 7 5.418 1.447 0.199 0.829 0.833 0.667 CB 1.152 7 residues pruned to eliminate duplicates Z: 26 20.318 1.929 0.474 0.600 0.920 0.640 CB 1.411 26 residues pruned to eliminate duplicates Z: 20 10.973 1.739 0.613 0.320 0.737 0.526 C 1.486 20 residues pruned to eliminate duplicates Z: 23 10.916 1.829 0.328 0.388 0.955 0.591 CB 1.130 23 residues pruned to eliminate duplicates Z: 7 5.249 1.797 0.378 0.602 0.833 0.667 CB 0.942 5 residues pruned to eliminate duplicates Z: 20 22.535 1.968 0.745 0.450 1.000 0.579 CA 1.584 22 residues pruned to eliminate duplicates Z: 24 15.111 1.881 0.577 0.427 0.870 0.609 CB 1.317 22 residues pruned to eliminate duplicates Z: 8 10.369 1.842 0.632 0.518 1.000 0.286 CB 1.280 8 residues pruned to eliminate duplicates Z: 30 15.067 1.926 0.450 0.395 0.862 0.552 CB 1.299 27 residues pruned to eliminate duplicates Z: 8 4.495 1.671 0.511 0.497 0.857 0.571 CB 0.788 8 residues pruned to eliminate duplicates Z: 10 9.433 1.839 0.561 0.612 0.889 0.667 CA 1.107 10 residues pruned to eliminate duplicates Z: 13 10.410 1.841 0.461 0.673 0.917 0.667 CA 1.040 13 residues pruned to eliminate duplicates Z: 17 6.084 1.632 0.280 0.330 0.750 0.375 CA 1.170 17 residues pruned to eliminate duplicates Z: 16 14.752 2.032 0.354 0.485 0.933 0.533 CB 1.506 14 residues pruned to eliminate duplicates Z: 32 15.015 1.878 0.428 0.383 0.871 0.452 CB 1.307 26 residues pruned to eliminate duplicates Z: 18 8.050 1.843 0.335 0.353 0.882 0.588 CA 1.054 18 residues pruned to eliminate duplicates Z: 19 13.011 1.862 0.404 0.557 0.833 0.611 CA 1.331 19 residues pruned to eliminate duplicates Z: 7 2.197 1.432 0.333 0.413 0.500 0.500 N 1.030 5 residues pruned to eliminate duplicates Z: 22 16.159 2.009 0.535 0.398 0.857 0.476 CB 1.485 22 residues pruned to eliminate duplicates Z: 18 10.844 1.807 0.741 0.344 0.941 0.588 CB 1.053 18 residues pruned to eliminate duplicates Z: 28 19.303 1.864 0.653 0.555 0.815 0.481 CB 1.403 28 residues pruned to eliminate duplicates Z: 19 15.114 1.813 0.456 0.508 0.944 0.667 CA 1.417 19 residues pruned to eliminate duplicates Z: 7 4.323 1.502 0.691 0.484 0.833 0.500 CB 0.847 Z: 27 18.631 1.904 0.536 0.549 0.885 0.538 CB 1.346 27 residues pruned to eliminate duplicates Z: 29 15.582 1.849 0.433 0.442 0.929 0.536 CB 1.271 27 residues pruned to eliminate duplicates Z: 32 17.935 1.876 0.542 0.567 0.806 0.516 CB 1.294 32 residues pruned to eliminate duplicates Z: 16 7.418 1.642 0.820 0.391 0.800 0.600 CB 0.900 9 residues pruned to eliminate duplicates Z: 11 14.169 1.825 0.862 0.827 0.900 0.800 CA 1.104 11 residues pruned to eliminate duplicates Z: 11 15.934 1.921 0.595 0.865 0.900 0.700 CA 1.339 11 residues pruned to eliminate duplicates Z: 20 12.225 1.814 0.466 0.595 0.895 0.737 CA 1.076 20 residues pruned to eliminate duplicates Z: 9 2.473 1.644 -0.098 0.358 0.875 0.750 CB 0.785 Z: 19 11.702 1.962 0.427 0.394 0.889 0.556 CB 1.240 19 residues pruned to eliminate duplicates Z: 21 19.771 1.887 0.574 0.706 0.900 0.550 CB 1.372 21 residues pruned to eliminate duplicates Z: 28 16.602 1.813 0.696 0.555 0.815 0.556 CB 1.208 28 residues pruned to eliminate duplicates Z: 26 12.846 1.838 0.489 0.349 0.840 0.480 CB 1.316 26 residues pruned to eliminate duplicates Z: 44 21.700 1.986 0.558 0.397 0.884 0.488 CA 1.350 44 residues pruned to eliminate duplicates Z: 6 2.466 1.410 -0.204 0.738 1.000 0.600 CA 0.794 6 residues pruned to eliminate duplicates Z: 21 13.129 1.963 0.359 0.360 0.900 0.450 CB 1.421 21 residues pruned to eliminate duplicates Z: 24 16.395 1.798 0.498 0.612 0.957 0.609 CA 1.194 24 residues pruned to eliminate duplicates Z: 33 17.436 1.847 0.587 0.418 0.938 0.562 CB 1.223 32 residues pruned to eliminate duplicates Z: 26 22.465 1.913 0.490 0.657 1.000 0.720 CB 1.362 26 residues pruned to eliminate duplicates Z: 21 15.974 1.978 0.683 0.460 0.900 0.700 CB 1.242 21 residues pruned to eliminate duplicates Z: 6 4.080 1.747 0.052 0.433 0.800 0.400 CB 1.330 Z: 7 5.935 1.664 0.209 0.762 1.000 0.833 CA 0.954 7 residues pruned to eliminate duplicates Z: 9 22.774 2.098 0.746 0.918 1.000 0.875 CA 1.550 8 residues pruned to eliminate duplicates 8 1.368 1.466 -0.216 0.354 0.571 0.286 CB 0.921 ? Z: 12 9.830 1.644 0.374 0.549 0.909 0.818 CB 1.376 12 residues pruned to eliminate duplicates Z: 18 16.792 1.803 0.602 0.595 0.941 0.824 CA 1.368 18 residues pruned to eliminate duplicates Z: 48 22.916 1.874 0.534 0.504 0.872 0.553 CA 1.328 46 residues pruned to eliminate duplicates 6 1.468 1.250 0.015 0.379 0.800 0.400 CB 0.735 ? Z: 19 12.702 1.839 0.530 0.489 0.889 0.556 CB 1.211 19 residues pruned to eliminate duplicates Z: 32 19.740 1.835 0.580 0.600 0.903 0.645 CB 1.231 40 residues pruned to eliminate duplicates Z: 30 13.035 1.907 0.280 0.370 0.862 0.552 CB 1.321 30 residues pruned to eliminate duplicates Z: 10 6.120 1.695 0.593 0.462 0.778 0.444 CB 1.010 10 residues pruned to eliminate duplicates Z: 18 15.356 1.952 0.486 0.439 0.941 0.529 CB 1.454 18 residues pruned to eliminate duplicates Z: 25 13.880 1.968 0.414 0.427 0.875 0.333 CB 1.254 25 residues pruned to eliminate duplicates Z: 11 5.782 1.550 0.372 0.353 0.800 0.500 CB 1.261 Z: 11 6.973 1.806 0.325 0.311 0.900 0.400 CA 1.264 11 residues pruned to eliminate duplicates Z: 9 5.598 1.645 0.262 0.501 0.750 0.500 CB 1.270 Z: 7 3.128 1.540 0.126 0.381 1.000 0.667 N 0.836 Z: 27 17.111 1.808 0.495 0.575 0.923 0.500 CB 1.250 27 residues pruned to eliminate duplicates Z: 23 14.816 1.829 0.607 0.419 0.909 0.545 CB 1.286 23 residues pruned to eliminate duplicates Z: 20 12.911 1.820 0.630 0.365 0.895 0.368 CA 1.290 20 residues pruned to eliminate duplicates Z: 14 9.542 1.704 0.489 0.514 0.846 0.692 CA 1.215 23 residues pruned to eliminate duplicates Z: 7 10.685 1.898 0.869 0.560 0.833 0.833 CA 1.392 7 residues pruned to eliminate duplicates Z: 10 8.599 1.751 0.869 0.585 0.889 0.667 CB 0.908 10 residues pruned to eliminate duplicates Z: 10 9.991 1.764 0.745 0.511 0.889 0.667 CB 1.205 10 residues pruned to eliminate duplicates Z: 7 3.983 1.712 0.042 0.538 0.667 0.500 CA 1.318 7 residues pruned to eliminate duplicates Z: 25 17.361 1.977 0.603 0.444 0.917 0.625 CB 1.293 25 residues pruned to eliminate duplicates Z: 8 3.467 1.448 0.073 0.452 0.714 0.571 N 1.240 5 residues pruned to eliminate duplicates Z: 6 7.378 1.585 0.506 0.838 1.000 0.800 CA 1.033 6 residues pruned to eliminate duplicates Z: 11 5.588 1.817 0.212 0.271 0.800 0.500 CA 1.301 11 residues pruned to eliminate duplicates Z: 25 15.944 1.962 0.602 0.397 0.917 0.458 CB 1.259 25 residues pruned to eliminate duplicates Z: 7 5.573 1.527 0.540 0.471 0.833 0.667 N 1.196 6 0.925 1.369 1.173 0.292 0.400 0.400 N 0.439 ? Z: 15 12.731 1.778 0.688 0.561 0.857 0.643 CB 1.247 15 residues pruned to eliminate duplicates Z: 6 4.809 1.478 0.647 0.634 0.800 0.800 C 0.974 6 residues pruned to eliminate duplicates Z: 20 13.323 1.759 0.501 0.552 0.895 0.526 CB 1.231 20 residues pruned to eliminate duplicates Z: 19 6.992 1.548 0.622 0.308 0.667 0.389 CA 1.219 19 residues pruned to eliminate duplicates Z: 18 8.781 1.761 0.354 0.473 0.824 0.471 CB 1.114 18 residues pruned to eliminate duplicates Z: 14 13.111 1.926 0.440 0.584 0.923 0.692 CB 1.311 14 residues pruned to eliminate duplicates Z: 6 3.033 1.532 -0.009 0.534 0.800 0.400 CB 1.080 Z: 7 5.508 1.545 0.249 0.696 0.833 0.333 CA 1.169 Z: 27 17.628 1.804 0.598 0.551 0.923 0.654 CB 1.236 27 residues pruned to eliminate duplicates Z: 27 12.351 1.822 0.323 0.405 0.962 0.500 CA 1.155 27 residues pruned to eliminate duplicates Z: 6 4.927 1.632 0.161 0.751 1.000 0.600 CB 0.930 Z: 7 5.845 1.413 0.431 0.582 1.000 0.500 C 1.090 6 residues pruned to eliminate duplicates Z: 31 11.259 1.748 0.368 0.395 0.900 0.567 CB 1.068 31 residues pruned to eliminate duplicates Z: 12 3.894 1.428 0.662 0.192 0.636 0.455 C 1.124 12 residues pruned to eliminate duplicates 6 1.131 1.557 0.036 0.385 0.400 0.400 CB 0.886 ? Z: 6 2.874 1.637 0.348 0.286 0.600 0.400 CB 1.236 6 residues pruned to eliminate duplicates Z: 27 18.160 1.851 0.531 0.589 0.885 0.538 CB 1.304 27 residues pruned to eliminate duplicates Z: 15 14.719 1.741 0.740 0.576 0.929 0.643 CA 1.300 15 residues pruned to eliminate duplicates Z: 42 24.719 2.005 0.683 0.437 0.927 0.537 CB 1.317 42 residues pruned to eliminate duplicates Z: 21 13.475 1.829 0.289 0.635 0.950 0.500 CB 1.186 21 residues pruned to eliminate duplicates Z: 22 21.349 1.973 0.655 0.459 0.952 0.381 CA 1.562 22 residues pruned to eliminate duplicates Z: 22 15.290 1.897 0.603 0.441 0.857 0.476 CA 1.361 22 residues pruned to eliminate duplicates Z: 6 4.725 1.619 0.736 0.620 0.800 0.800 CB 0.839 5 residues pruned to eliminate duplicates Z: 6 2.022 1.395 -0.066 0.611 1.000 0.600 CB 0.625 Z: 28 14.025 1.748 0.359 0.587 0.852 0.593 CA 1.228 28 residues pruned to eliminate duplicates Z: 22 14.792 1.840 0.393 0.637 0.905 0.714 CA 1.225 22 residues pruned to eliminate duplicates Z: 12 9.867 1.782 0.475 0.392 0.909 0.455 N 1.396 12 residues pruned to eliminate duplicates Z: 10 8.184 1.889 0.363 0.651 0.889 0.444 CA 1.036 10 residues pruned to eliminate duplicates Z: 9 6.137 1.844 0.675 0.202 0.750 0.375 CB 1.334 9 residues pruned to eliminate duplicates Z: 16 4.925 1.815 0.117 0.283 0.733 0.467 CB 1.092 16 residues pruned to eliminate duplicates Z: 9 11.098 1.853 0.517 0.780 1.000 1.000 CA 1.090 9 residues pruned to eliminate duplicates Z: 17 8.525 1.828 0.381 0.336 0.875 0.625 CA 1.154 17 residues pruned to eliminate duplicates Z: 16 7.443 1.742 0.232 0.455 0.867 0.533 CB 1.082 16 residues pruned to eliminate duplicates Z: 6 3.567 1.293 0.912 0.614 0.800 0.400 CB 0.724 Z: 25 9.819 1.705 0.455 0.418 0.833 0.458 CB 1.055 25 residues pruned to eliminate duplicates Z: 7 3.395 1.585 -0.064 0.411 0.833 0.667 CB 1.230 Z: 22 16.611 1.889 0.698 0.400 0.905 0.476 CA 1.388 22 residues pruned to eliminate duplicates Z: 7 5.271 1.931 0.591 0.260 0.667 0.167 CB 1.384 7 residues pruned to eliminate duplicates Z: 11 14.010 1.888 0.453 0.840 1.000 0.900 CB 1.205 11 residues pruned to eliminate duplicates Z: 15 9.840 1.792 0.431 0.337 1.000 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 40 22.852 1.987 0.614 0.435 0.923 0.590 CB 1.321 40 residues pruned to eliminate duplicates Z: 6 6.719 1.596 0.444 0.719 1.000 0.800 CB 1.070 Z: 29 11.607 1.766 0.576 0.311 0.821 0.250 CA 1.182 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.112 1.521 0.497 0.469 0.833 0.833 CA 1.135 7 residues pruned to eliminate duplicates Z: 20 17.408 1.873 0.649 0.615 0.895 0.632 CB 1.296 20 residues pruned to eliminate duplicates Z: 22 16.064 1.818 0.592 0.651 0.905 0.667 CB 1.163 22 residues pruned to eliminate duplicates Z: 28 19.410 1.876 0.544 0.564 0.963 0.556 CB 1.258 28 residues pruned to eliminate duplicates Z: 26 22.783 1.951 0.618 0.586 0.920 0.560 CB 1.444 26 residues pruned to eliminate duplicates Z: 27 20.277 1.893 0.581 0.562 0.885 0.577 CB 1.414 27 residues pruned to eliminate duplicates Z: 25 19.772 1.838 0.504 0.635 0.958 0.583 CB 1.341 25 residues pruned to eliminate duplicates Z: 27 20.320 1.916 0.644 0.566 0.885 0.615 CB 1.342 27 residues pruned to eliminate duplicates Z: 27 21.769 1.890 0.554 0.630 0.923 0.615 CB 1.394 27 residues pruned to eliminate duplicates Z: 29 17.230 1.829 0.519 0.543 0.893 0.571 CB 1.260 29 residues pruned to eliminate duplicates Z: 16 10.777 1.874 0.422 0.539 0.867 0.600 CB 1.159 16 residues pruned to eliminate duplicates Z: 28 17.861 1.848 0.573 0.601 0.852 0.667 CB 1.260 28 residues pruned to eliminate duplicates Z: 26 22.826 1.950 0.621 0.640 0.920 0.680 CB 1.377 26 residues pruned to eliminate duplicates Z: 27 19.941 1.900 0.612 0.582 0.923 0.692 CB 1.278 27 residues pruned to eliminate duplicates Z: 28 21.192 1.858 0.639 0.607 0.889 0.630 CB 1.360 28 residues pruned to eliminate duplicates Z: 33 19.032 1.815 0.539 0.553 0.906 0.625 CB 1.262 32 residues pruned to eliminate duplicates Z: 6 5.012 1.877 0.515 0.418 0.600 0.200 CA 1.430 6 residues pruned to eliminate duplicates Z: 26 18.269 1.805 0.498 0.559 0.920 0.520 CB 1.387 26 residues pruned to eliminate duplicates Z: 25 14.501 1.824 0.457 0.530 0.875 0.583 CB 1.236 25 residues pruned to eliminate duplicates Z: 26 22.738 1.937 0.599 0.598 0.960 0.680 CB 1.392 26 residues pruned to eliminate duplicates Z: 27 19.181 1.880 0.427 0.617 0.923 0.692 CB 1.359 27 residues pruned to eliminate duplicates Z: 28 19.421 1.861 0.600 0.551 0.926 0.593 CB 1.289 28 residues pruned to eliminate duplicates Z: 27 25.017 1.907 0.675 0.618 1.000 0.692 CB 1.374 27 residues pruned to eliminate duplicates Z: 48 24.760 1.959 0.607 0.509 0.872 0.553 CB 1.304 49 residues pruned to eliminate duplicates Z: 6 3.833 1.450 0.806 0.283 0.800 0.400 N 1.044 6 residues pruned to eliminate duplicates Z: 44 22.277 2.022 0.562 0.353 0.907 0.465 CA 1.390 44 residues pruned to eliminate duplicates Z: 21 16.151 2.063 0.353 0.427 0.950 0.550 CA 1.469 21 residues pruned to eliminate duplicates Z: 11 12.982 2.224 0.724 0.310 0.900 0.300 CB 1.468 11 residues pruned to eliminate duplicates Z: 13 12.306 2.096 0.611 0.384 0.917 0.500 CB 1.299 13 residues pruned to eliminate duplicates Z: 22 17.334 2.029 0.696 0.440 0.857 0.524 CA 1.364 22 residues pruned to eliminate duplicates Z: 22 19.069 1.978 0.740 0.412 0.905 0.476 CB 1.465 22 residues pruned to eliminate duplicates Z: 24 17.208 1.961 0.660 0.404 0.870 0.609 CB 1.402 24 residues pruned to eliminate duplicates Z: 43 22.032 1.906 0.561 0.484 0.881 0.500 CB 1.317 43 residues pruned to eliminate duplicates Z: 22 16.388 1.982 0.556 0.452 0.905 0.571 CA 1.346 22 residues pruned to eliminate duplicates Z: 23 14.918 1.978 0.519 0.359 0.909 0.409 CB 1.356 23 residues pruned to eliminate duplicates Z: 28 18.788 1.889 0.681 0.453 0.926 0.519 CA 1.290 28 residues pruned to eliminate duplicates Z: 40 18.858 1.945 0.564 0.332 0.872 0.436 CB 1.368 40 residues pruned to eliminate duplicates Z: 32 15.509 1.874 0.530 0.368 0.839 0.516 CB 1.333 32 residues pruned to eliminate duplicates Z: 23 17.642 1.989 0.651 0.441 0.864 0.500 CB 1.410 23 residues pruned to eliminate duplicates Z: 51 25.916 1.977 0.707 0.370 0.900 0.540 CB 1.387 74 residues pruned to eliminate duplicates Z: 7 3.722 1.497 0.590 0.230 0.833 0.500 CA 1.049 7 residues pruned to eliminate duplicates Z: 44 21.894 2.027 0.566 0.414 0.860 0.605 CB 1.337 44 residues pruned to eliminate duplicates Z: 51 27.493 1.953 0.640 0.438 0.940 0.620 CB 1.377 51 residues pruned to eliminate duplicates Z: 34 13.319 1.872 0.523 0.288 0.818 0.545 CB 1.261 34 residues pruned to eliminate duplicates Z: 29 16.360 1.950 0.644 0.384 0.857 0.464 CB 1.273 29 residues pruned to eliminate duplicates Z: 31 13.669 1.932 0.593 0.324 0.833 0.600 CB 1.180 31 residues pruned to eliminate duplicates Z: 9 5.553 1.920 0.595 0.173 0.750 0.375 CB 1.269 9 residues pruned to eliminate duplicates Z: 24 14.446 1.941 0.532 0.351 0.913 0.609 CB 1.304 24 residues pruned to eliminate duplicates Z: 34 13.015 1.823 0.448 0.350 0.879 0.576 CB 1.149 34 residues pruned to eliminate duplicates Z: 46 25.323 1.995 0.640 0.403 0.933 0.600 CB 1.369 46 residues pruned to eliminate duplicates Z: 17 11.730 1.940 0.506 0.377 0.875 0.625 CB 1.308 17 residues pruned to eliminate duplicates Z: 18 12.801 2.008 0.477 0.372 0.941 0.647 CB 1.275 18 residues pruned to eliminate duplicates Z: 49 21.964 1.962 0.582 0.382 0.896 0.479 CB 1.293 49 residues pruned to eliminate duplicates Z: 22 14.870 1.933 0.541 0.331 0.952 0.524 CB 1.376 22 residues pruned to eliminate duplicates Z: 31 13.441 1.929 0.454 0.353 0.867 0.533 CB 1.184 31 residues pruned to eliminate duplicates Z: 29 13.535 1.940 0.594 0.334 0.893 0.536 CB 1.111 29 residues pruned to eliminate duplicates Z: 24 15.902 1.968 0.758 0.391 0.913 0.696 CB 1.178 24 residues pruned to eliminate duplicates Z: 23 10.176 1.822 0.336 0.344 0.909 0.636 CA 1.161 23 residues pruned to eliminate duplicates Z: 24 16.476 1.977 0.614 0.447 0.870 0.609 CB 1.307 24 residues pruned to eliminate duplicates Z: 35 17.035 1.983 0.379 0.383 0.882 0.559 CB 1.372 33 residues pruned to eliminate duplicates Z: 6 2.763 1.496 0.147 0.260 0.800 0.200 N 1.185 6 residues pruned to eliminate duplicates Z: 19 11.299 1.874 0.307 0.334 0.944 0.556 CA 1.380 19 residues pruned to eliminate duplicates Z: 17 14.611 2.022 0.420 0.412 0.938 0.312 CB 1.488 17 residues pruned to eliminate duplicates Z: 17 11.787 1.880 0.315 0.370 0.938 0.562 CB 1.462 17 residues pruned to eliminate duplicates Z: 21 11.478 1.895 0.193 0.335 0.950 0.450 CB 1.431 21 residues pruned to eliminate duplicates Z: 25 13.100 1.943 0.327 0.367 0.958 0.458 CB 1.248 21 residues pruned to eliminate duplicates Z: 6 3.259 1.480 0.572 0.224 0.800 0.200 O 1.082 7 residues pruned to eliminate duplicates Z: 8 3.615 1.734 0.262 0.456 0.714 0.429 CA 0.914 8 residues pruned to eliminate duplicates Z: 20 14.524 1.886 0.434 0.586 0.947 0.632 CB 1.197 20 residues pruned to eliminate duplicates Z: 27 16.811 1.849 0.387 0.608 0.962 0.615 CA 1.206 27 residues pruned to eliminate duplicates Z: 52 25.515 1.864 0.599 0.517 0.922 0.549 CA 1.279 52 residues pruned to eliminate duplicates Z: 50 24.532 1.865 0.552 0.492 0.898 0.531 CA 1.360 50 residues pruned to eliminate duplicates Z: 22 15.087 1.856 0.355 0.593 1.000 0.619 CA 1.198 21 residues pruned to eliminate duplicates Z: 8 5.127 1.488 0.786 0.374 0.714 0.286 CA 1.168 8 residues pruned to eliminate duplicates Z: 22 12.745 1.803 0.585 0.509 0.762 0.571 CA 1.266 22 residues pruned to eliminate duplicates Z: 16 13.399 1.783 0.625 0.468 0.933 0.600 CB 1.321 16 residues pruned to eliminate duplicates Z: 26 17.209 1.891 0.470 0.608 0.920 0.600 CA 1.214 26 residues pruned to eliminate duplicates Z: 37 18.878 1.841 0.482 0.494 0.889 0.500 CA 1.305 37 residues pruned to eliminate duplicates Z: 28 16.395 1.834 0.426 0.575 0.926 0.556 CA 1.211 28 residues pruned to eliminate duplicates Z: 6 3.092 1.391 0.285 0.306 1.000 0.400 CA 0.960 6 residues pruned to eliminate duplicates Z: 23 17.743 1.915 0.579 0.402 0.955 0.273 CA 1.452 23 residues pruned to eliminate duplicates Z: 22 15.849 1.945 0.597 0.364 0.857 0.381 CA 1.504 22 residues pruned to eliminate duplicates Z: 22 19.630 1.952 0.671 0.488 0.952 0.476 CA 1.396 22 residues pruned to eliminate duplicates Z: 21 16.642 1.954 0.594 0.353 0.900 0.450 CA 1.557 21 residues pruned to eliminate duplicates Z: 21 16.125 2.009 0.471 0.463 0.850 0.350 CA 1.490 21 residues pruned to eliminate duplicates Z: 44 20.105 1.923 0.471 0.352 0.907 0.442 CA 1.402 49 residues pruned to eliminate duplicates Z: 6 5.956 1.783 0.139 0.421 1.000 0.400 C 1.425 6 residues pruned to eliminate duplicates Z: 21 17.959 2.047 0.742 0.424 0.800 0.650 CA 1.525 21 residues pruned to eliminate duplicates Z: 21 16.376 1.973 0.567 0.346 0.900 0.500 CA 1.555 21 residues pruned to eliminate duplicates Z: 20 18.852 2.038 0.646 0.390 0.947 0.632 CA 1.530 20 residues pruned to eliminate duplicates Z: 21 22.377 1.998 0.703 0.464 1.000 0.500 CA 1.526 21 residues pruned to eliminate duplicates Z: 23 14.991 1.934 0.415 0.422 0.864 0.500 CA 1.468 23 residues pruned to eliminate duplicates Z: 22 12.622 1.874 0.526 0.342 0.810 0.524 CA 1.413 22 residues pruned to eliminate duplicates Z: 25 17.481 1.896 0.660 0.391 0.958 0.375 CA 1.328 25 residues pruned to eliminate duplicates Z: 22 18.317 2.003 0.580 0.399 0.905 0.571 CA 1.553 22 residues pruned to eliminate duplicates Z: 21 19.647 2.022 0.532 0.452 0.950 0.450 CA 1.568 21 residues pruned to eliminate duplicates Z: 32 15.885 1.912 0.483 0.395 0.871 0.419 CB 1.292 32 residues pruned to eliminate duplicates Z: 39 14.578 1.844 0.400 0.393 0.895 0.474 CA 1.146 39 residues pruned to eliminate duplicates Z: 12 7.704 1.838 0.418 0.378 0.909 0.545 CA 1.116 12 residues pruned to eliminate duplicates Z: 29 14.649 1.801 0.525 0.347 0.929 0.571 CA 1.281 29 residues pruned to eliminate duplicates Z: 25 11.229 1.845 0.431 0.298 0.875 0.542 CA 1.243 25 residues pruned to eliminate duplicates Z: 31 13.132 1.892 0.498 0.348 0.833 0.433 CA 1.197 31 residues pruned to eliminate duplicates Z: 36 13.064 1.827 0.360 0.295 0.914 0.429 CB 1.223 36 residues pruned to eliminate duplicates Z: 36 14.487 1.861 0.424 0.361 0.914 0.486 CB 1.174 36 residues pruned to eliminate duplicates Z: 33 12.241 1.878 0.359 0.351 0.844 0.438 CA 1.181 33 residues pruned to eliminate duplicates Z: 25 12.263 1.855 0.523 0.340 0.875 0.583 CB 1.206 25 residues pruned to eliminate duplicates Z: 24 13.536 1.884 0.475 0.368 0.870 0.478 CB 1.347 24 residues pruned to eliminate duplicates Z: 33 15.154 1.791 0.709 0.371 0.875 0.625 CB 1.149 33 residues pruned to eliminate duplicates Z: 33 15.993 1.874 0.452 0.438 0.906 0.500 CB 1.223 33 residues pruned to eliminate duplicates Z: 37 14.034 1.823 0.426 0.372 0.861 0.389 CA 1.198 37 residues pruned to eliminate duplicates Z: 32 15.081 1.858 0.372 0.434 0.935 0.581 CB 1.216 32 residues pruned to eliminate duplicates Z: 32 14.800 1.869 0.398 0.400 0.935 0.581 CB 1.209 32 residues pruned to eliminate duplicates Z: 32 15.085 1.846 0.563 0.354 0.935 0.516 CB 1.176 32 residues pruned to eliminate duplicates Z: 25 11.978 1.845 0.492 0.328 0.833 0.458 CB 1.287 25 residues pruned to eliminate duplicates Z: 33 13.778 1.867 0.304 0.415 0.875 0.375 CB 1.249 33 residues pruned to eliminate duplicates Z: 50 22.558 1.925 0.509 0.402 0.918 0.449 CA 1.339 50 residues pruned to eliminate duplicates Z: 33 13.435 1.859 0.405 0.387 0.875 0.531 CA 1.171 33 residues pruned to eliminate duplicates Z: 53 22.940 1.901 0.540 0.416 0.885 0.481 CA 1.341 53 residues pruned to eliminate duplicates Z: 41 15.144 1.817 0.539 0.368 0.875 0.550 CB 1.127 41 residues pruned to eliminate duplicates Z: 32 16.070 1.912 0.431 0.407 0.935 0.484 CB 1.243 32 residues pruned to eliminate duplicates Z: 35 13.620 1.881 0.446 0.369 0.853 0.588 CA 1.159 35 residues pruned to eliminate duplicates Z: 50 22.070 1.935 0.481 0.431 0.898 0.531 CB 1.317 50 residues pruned to eliminate duplicates Z: 34 16.118 1.855 0.562 0.414 0.879 0.606 CB 1.205 34 residues pruned to eliminate duplicates Z: 31 15.383 1.836 0.404 0.417 0.967 0.567 CB 1.229 31 residues pruned to eliminate duplicates Z: 34 16.974 1.897 0.564 0.400 0.879 0.515 CB 1.260 34 residues pruned to eliminate duplicates Z: 16 9.850 1.789 0.641 0.427 0.800 0.533 CA 1.168 16 residues pruned to eliminate duplicates Z: 33 18.331 1.887 0.631 0.417 0.969 0.562 CB 1.185 31 residues pruned to eliminate duplicates Z: 11 13.933 1.826 0.584 0.862 0.900 0.600 CA 1.243 11 residues pruned to eliminate duplicates Z: 12 13.235 1.852 0.732 0.650 0.909 0.636 CB 1.190 11 residues pruned to eliminate duplicates Z: 10 16.768 2.043 0.636 0.886 0.889 0.667 CA 1.357 12 residues pruned to eliminate duplicates Z: 11 21.521 1.982 0.951 0.913 0.900 0.700 CB 1.384 11 residues pruned to eliminate duplicates Z: 10 17.460 2.051 0.699 0.888 0.889 0.778 CA 1.353 10 residues pruned to eliminate duplicates Z: 11 18.884 1.978 0.921 0.732 0.900 0.500 CA 1.417 11 residues pruned to eliminate duplicates Z: 10 16.667 2.002 0.699 0.903 0.889 0.778 CA 1.310 10 residues pruned to eliminate duplicates Z: 6 4.956 1.432 0.863 0.428 1.000 0.800 CA 0.895 6 residues pruned to eliminate duplicates Z: 17 15.651 1.922 0.634 0.620 0.812 0.688 CA 1.368 17 residues pruned to eliminate duplicates Z: 11 12.371 1.884 0.326 0.810 1.000 0.700 CA 1.196 11 residues pruned to eliminate duplicates Z: 14 14.743 2.017 0.314 0.617 0.923 0.615 CA 1.497 14 residues pruned to eliminate duplicates Z: 14 15.431 2.022 0.474 0.634 1.000 0.692 CA 1.267 14 residues pruned to eliminate duplicates Z: 16 15.537 1.969 0.514 0.623 0.933 0.667 CA 1.284 16 residues pruned to eliminate duplicates Z: 21 14.155 1.839 0.630 0.522 0.850 0.600 CA 1.215 16 residues pruned to eliminate duplicates Z: 9 17.560 2.106 0.715 0.849 0.875 0.500 CA 1.457 9 residues pruned to eliminate duplicates Z: 18 13.557 1.860 0.604 0.529 0.882 0.471 CA 1.214 24 residues pruned to eliminate duplicates Z: 17 18.788 1.922 0.797 0.579 0.938 0.500 CA 1.344 20 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 6 B: 91 C: 70 D: 8 E: 10 F: 17 CC for partial structure against native data = 34.92 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.339, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.396, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.466, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.469, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.477, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.482, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.487, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.491, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.494, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.496, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1490 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 301 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.897 1.987 0.313 0.900 1.000 0.889 CA 1.359 B: 10 18.730 1.955 0.667 0.877 1.000 0.667 CA 1.391 11 residues pruned to eliminate duplicates C: 10 17.372 1.951 0.885 0.882 0.889 0.333 CA 1.282 D: 9 17.295 2.124 0.462 0.916 0.875 0.875 CA 1.589 9 residues pruned to eliminate duplicates E: 24 15.882 2.016 0.516 0.387 0.826 0.478 CB 1.479 F: 20 13.238 1.953 0.471 0.363 0.842 0.368 CB 1.455 G: 11 7.031 2.097 0.317 0.306 0.800 0.400 CB 1.249 11 residues pruned to eliminate duplicates H: 9 11.445 1.897 0.474 0.673 1.000 0.875 CB 1.234 I: 22 15.621 1.891 0.609 0.392 0.905 0.476 CA 1.388 J: 27 20.024 1.910 0.396 0.648 0.923 0.615 CB 1.391 K: 20 10.619 1.838 0.351 0.366 0.895 0.526 CB 1.266 20 residues pruned to eliminate duplicates L: 26 22.973 1.945 0.607 0.621 0.960 0.600 CB 1.366 27 residues pruned to eliminate duplicates M: 9 4.696 1.465 0.649 0.325 0.750 0.250 CA 1.111 N: 10 22.886 1.990 0.949 0.870 1.000 0.778 CA 1.436 10 residues pruned to eliminate duplicates O: 27 13.924 1.886 0.518 0.365 0.885 0.462 CB 1.246 6 residues pruned to eliminate duplicates P: 22 17.085 1.909 0.537 0.450 0.857 0.476 CA 1.560 21 residues pruned to eliminate duplicates Q: 11 12.189 1.947 0.522 0.804 0.800 0.500 CA 1.247 11 residues pruned to eliminate duplicates R: 26 22.362 1.914 0.510 0.589 0.960 0.680 CA 1.480 27 residues pruned to eliminate duplicates S: 6 4.188 1.640 0.203 0.772 0.800 0.600 CA 0.933 6 residues pruned to eliminate duplicates T: 44 20.938 2.005 0.475 0.410 0.884 0.535 CB 1.342 44 residues pruned to eliminate duplicates U: 11 15.628 1.915 0.587 0.871 0.900 0.800 CA 1.319 11 residues pruned to eliminate duplicates V: 6 4.619 1.629 0.360 0.651 0.800 0.600 CA 1.012 6 residues pruned to eliminate duplicates W: 7 5.669 1.464 0.402 0.729 0.833 0.667 CA 1.101 7 residues pruned to eliminate duplicates X: 16 18.142 2.057 0.340 0.584 0.933 0.600 CB 1.679 23 residues pruned to eliminate duplicates Y: 9 6.615 1.862 0.190 0.474 0.875 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 13 11.384 1.913 0.341 0.557 0.917 0.583 CB 1.323 13 residues pruned to eliminate duplicates Z: 27 23.238 1.896 0.560 0.625 0.962 0.654 CB 1.424 25 residues pruned to eliminate duplicates Z: 8 5.877 1.655 0.415 0.558 0.857 0.714 CB 1.045 Z: 15 6.003 1.827 0.399 0.301 0.714 0.571 CB 1.098 18 residues pruned to eliminate duplicates Z: 20 12.649 1.945 0.549 0.324 0.842 0.316 CA 1.388 20 residues pruned to eliminate duplicates Z: 27 18.919 1.847 0.534 0.610 0.885 0.692 CB 1.334 27 residues pruned to eliminate duplicates Z: 10 16.586 1.968 0.754 0.868 0.889 0.667 CB 1.317 10 residues pruned to eliminate duplicates Z: 24 16.723 2.054 0.432 0.438 0.957 0.522 CB 1.321 18 residues pruned to eliminate duplicates Z: 15 7.485 1.699 0.542 0.468 0.857 0.571 CA 0.920 15 residues pruned to eliminate duplicates Z: 12 5.761 1.415 0.136 0.517 1.000 0.455 CB 1.063 Z: 24 17.363 1.837 0.378 0.595 0.957 0.739 CB 1.365 24 residues pruned to eliminate duplicates Z: 6 5.825 1.361 0.352 0.844 1.000 0.800 N 1.054 6 residues pruned to eliminate duplicates Z: 20 16.630 1.978 0.469 0.418 0.947 0.632 CA 1.509 20 residues pruned to eliminate duplicates Z: 34 16.678 1.830 0.492 0.556 0.848 0.485 CB 1.187 34 residues pruned to eliminate duplicates Z: 24 16.891 1.955 0.575 0.457 0.826 0.522 CB 1.447 24 residues pruned to eliminate duplicates Z: 12 3.358 1.547 0.383 0.192 0.636 0.364 CB 1.075 Z: 23 15.144 2.035 0.581 0.403 0.864 0.409 CB 1.286 23 residues pruned to eliminate duplicates Z: 26 11.311 1.737 0.420 0.501 0.760 0.520 CB 1.206 27 residues pruned to eliminate duplicates Z: 6 2.154 1.379 0.501 0.428 0.600 0.400 CB 0.836 Z: 22 14.172 1.857 0.483 0.432 0.905 0.476 CA 1.332 22 residues pruned to eliminate duplicates Z: 14 6.878 1.627 0.406 0.375 0.846 0.538 CB 1.126 11 residues pruned to eliminate duplicates Z: 11 7.213 1.659 0.380 0.573 1.000 0.600 CA 0.928 9 residues pruned to eliminate duplicates Z: 22 11.363 1.830 0.279 0.609 0.905 0.571 CA 1.055 9 residues pruned to eliminate duplicates Z: 20 12.094 1.832 0.409 0.525 0.789 0.579 CA 1.329 15 residues pruned to eliminate duplicates Z: 43 21.653 1.874 0.520 0.483 0.881 0.500 CA 1.354 43 residues pruned to eliminate duplicates Z: 27 11.424 1.743 0.563 0.351 0.885 0.423 CB 1.092 Z: 7 6.378 1.749 0.483 0.396 0.833 0.333 CA 1.344 Z: 8 3.240 1.324 0.584 0.380 0.857 0.571 CB 0.774 Z: 10 15.424 1.916 0.430 0.828 1.000 0.778 CA 1.414 10 residues pruned to eliminate duplicates Z: 8 4.170 1.452 0.124 0.572 1.000 0.429 CB 0.902 Z: 47 22.864 1.996 0.508 0.429 0.913 0.565 CB 1.320 57 residues pruned to eliminate duplicates Z: 10 17.243 1.996 0.512 0.924 1.000 1.000 CA 1.337 10 residues pruned to eliminate duplicates Z: 6 9.197 1.785 1.320 0.460 0.800 0.600 CA 1.293 10 residues pruned to eliminate duplicates Z: 6 6.682 1.644 0.788 0.475 0.800 0.600 CA 1.304 6 residues pruned to eliminate duplicates Z: 21 11.143 1.777 0.399 0.543 0.850 0.500 CB 1.130 21 residues pruned to eliminate duplicates Z: 20 12.018 1.817 0.546 0.338 0.947 0.474 CB 1.237 27 residues pruned to eliminate duplicates Z: 8 7.055 1.801 0.329 0.438 0.857 0.429 CA 1.386 8 residues pruned to eliminate duplicates Z: 9 5.178 1.597 0.459 0.702 0.875 0.625 CB 0.747 Z: 9 5.457 1.678 0.229 0.600 0.875 0.875 CB 0.972 Z: 24 13.369 1.890 0.446 0.495 0.957 0.565 CB 1.072 28 residues pruned to eliminate duplicates Z: 28 13.692 1.786 0.743 0.339 0.815 0.519 CB 1.238 42 residues pruned to eliminate duplicates Z: 8 7.181 1.865 0.494 0.423 0.857 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 7 4.534 1.587 0.064 0.734 1.000 1.000 CA 0.889 7 residues pruned to eliminate duplicates Z: 6 4.273 1.411 0.273 0.576 1.000 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 19 11.754 1.902 0.400 0.377 1.000 0.556 CB 1.186 19 residues pruned to eliminate duplicates Z: 26 21.379 1.925 0.387 0.640 1.000 0.600 CB 1.405 26 residues pruned to eliminate duplicates Z: 6 3.974 1.507 0.246 0.414 0.800 0.400 CB 1.296 Z: 10 4.147 1.558 0.129 0.559 0.778 0.556 CB 0.954 Z: 11 9.880 1.894 0.457 0.762 1.000 0.700 CA 0.897 11 residues pruned to eliminate duplicates Z: 27 16.674 1.908 0.469 0.454 0.846 0.692 CB 1.444 30 residues pruned to eliminate duplicates Z: 30 16.283 2.026 0.445 0.335 0.897 0.552 CB 1.379 30 residues pruned to eliminate duplicates Z: 7 5.272 1.403 0.643 0.468 0.833 0.667 O 1.157 Z: 14 7.878 1.760 0.313 0.627 0.846 0.692 CB 0.991 14 residues pruned to eliminate duplicates Z: 19 9.157 1.608 0.538 0.414 0.778 0.500 CA 1.228 19 residues pruned to eliminate duplicates Z: 16 9.323 1.862 0.382 0.409 0.867 0.533 CB 1.187 16 residues pruned to eliminate duplicates Z: 11 21.350 1.953 1.037 0.885 0.900 0.800 CA 1.362 11 residues pruned to eliminate duplicates Z: 16 7.900 1.711 0.187 0.504 0.933 0.533 CB 1.071 16 residues pruned to eliminate duplicates Z: 21 10.728 1.749 0.461 0.399 0.800 0.500 CB 1.305 21 residues pruned to eliminate duplicates Z: 14 5.421 1.715 0.235 0.291 0.692 0.385 CB 1.296 Z: 54 27.525 1.859 0.669 0.494 0.925 0.623 CA 1.326 54 residues pruned to eliminate duplicates Z: 12 15.035 1.898 0.635 0.703 0.909 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 11 8.791 1.699 0.548 0.706 0.900 0.600 CB 0.974 9 residues pruned to eliminate duplicates 6 1.794 1.535 -0.350 0.294 0.800 0.600 O 1.266 ? Z: 17 9.743 1.701 0.318 0.350 0.938 0.375 CB 1.363 14 residues pruned to eliminate duplicates Z: 9 3.233 1.462 0.392 0.365 0.875 0.500 CB 0.742 7 residues pruned to eliminate duplicates Z: 9 6.559 1.482 0.779 0.827 1.000 0.750 CB 0.663 8 residues pruned to eliminate duplicates Z: 10 17.327 2.015 0.787 0.872 0.889 0.667 CA 1.315 11 residues pruned to eliminate duplicates Z: 16 15.105 1.814 0.496 0.644 0.867 0.600 CB 1.449 16 residues pruned to eliminate duplicates Z: 6 8.285 1.722 0.717 0.713 0.800 0.800 CB 1.291 6 residues pruned to eliminate duplicates 6 1.699 1.272 0.483 0.469 0.600 0.400 N 0.693 ? Z: 23 12.893 1.776 0.706 0.368 0.864 0.727 CB 1.211 23 residues pruned to eliminate duplicates Z: 11 6.082 1.639 0.437 0.454 0.800 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 31 16.240 1.917 0.582 0.373 0.900 0.567 CB 1.244 50 residues pruned to eliminate duplicates Z: 8 7.079 1.488 0.505 0.572 1.000 0.857 CB 1.115 7 residues pruned to eliminate duplicates Z: 20 10.937 1.829 0.475 0.451 0.895 0.474 CB 1.093 20 residues pruned to eliminate duplicates Z: 41 17.046 1.864 0.642 0.361 0.850 0.525 CB 1.204 35 residues pruned to eliminate duplicates Z: 9 13.522 1.686 0.658 0.848 1.000 1.000 CB 1.269 11 residues pruned to eliminate duplicates Z: 23 14.451 1.912 0.393 0.417 0.864 0.591 CA 1.461 23 residues pruned to eliminate duplicates Z: 6 2.975 1.338 0.830 0.497 0.600 0.600 CB 0.908 Z: 11 10.469 1.591 0.889 0.578 0.900 0.700 N 1.136 12 residues pruned to eliminate duplicates Z: 13 10.004 1.731 0.496 0.538 0.917 0.583 CA 1.172 13 residues pruned to eliminate duplicates Z: 7 7.728 1.650 0.694 0.665 0.833 0.667 CA 1.163 Z: 9 8.004 1.829 0.453 0.540 0.875 0.750 CA 1.170 9 residues pruned to eliminate duplicates Z: 20 18.258 1.923 0.622 0.424 1.000 0.368 CA 1.453 20 residues pruned to eliminate duplicates 6 1.786 1.501 -0.091 0.431 0.800 0.600 CB 0.786 ? Z: 7 5.044 1.417 0.259 0.671 1.000 1.000 CA 0.987 7 residues pruned to eliminate duplicates 6 1.770 1.464 -0.135 0.730 1.000 0.600 CB 0.508 ? Z: 21 11.712 1.930 0.278 0.367 0.900 0.400 CB 1.361 13 residues pruned to eliminate duplicates Z: 26 11.454 1.812 0.378 0.373 0.840 0.480 CB 1.251 22 residues pruned to eliminate duplicates Z: 19 10.635 1.833 0.474 0.369 0.889 0.500 CB 1.201 19 residues pruned to eliminate duplicates Z: 6 3.497 1.407 0.599 0.679 0.800 0.600 CA 0.737 6 residues pruned to eliminate duplicates Z: 10 8.290 1.664 0.620 0.666 0.778 0.444 CB 1.131 10 residues pruned to eliminate duplicates Z: 16 7.636 1.746 0.507 0.304 0.800 0.267 CB 1.165 15 residues pruned to eliminate duplicates Z: 6 3.044 1.370 0.701 0.299 0.800 0.400 CB 0.914 6 residues pruned to eliminate duplicates Z: 9 14.126 1.983 0.672 0.851 0.875 0.625 CA 1.274 9 residues pruned to eliminate duplicates Z: 30 18.965 2.077 0.432 0.381 0.931 0.586 CB 1.444 30 residues pruned to eliminate duplicates Z: 7 4.471 1.654 0.140 0.359 0.833 0.500 CB 1.353 7 residues pruned to eliminate duplicates Z: 7 3.858 1.645 0.377 0.339 0.833 0.500 CA 0.994 7 residues pruned to eliminate duplicates Z: 6 3.509 1.479 0.479 0.287 0.800 0.400 O 1.139 6 residues pruned to eliminate duplicates Z: 8 6.114 1.749 0.258 0.529 1.000 0.857 CA 1.020 8 residues pruned to eliminate duplicates Z: 13 9.435 1.778 0.381 0.826 1.000 0.750 CA 0.837 13 residues pruned to eliminate duplicates Z: 7 2.704 1.244 0.457 0.369 0.833 0.500 N 0.841 Z: 25 13.868 1.937 0.493 0.439 0.875 0.625 CB 1.191 25 residues pruned to eliminate duplicates Z: 21 14.417 1.919 0.395 0.432 0.900 0.450 CA 1.435 21 residues pruned to eliminate duplicates Z: 6 7.285 1.612 0.407 0.722 1.000 0.800 CA 1.175 6 residues pruned to eliminate duplicates Z: 23 8.679 1.770 0.258 0.361 0.864 0.455 CB 1.117 23 residues pruned to eliminate duplicates Z: 9 4.564 1.441 0.348 0.413 0.875 0.375 CB 1.040 Z: 21 9.833 1.714 0.247 0.621 0.850 0.650 CA 1.080 21 residues pruned to eliminate duplicates Z: 7 7.130 1.559 0.676 0.632 1.000 0.667 CA 0.984 Z: 33 14.367 1.848 0.455 0.334 0.844 0.656 CB 1.342 38 residues pruned to eliminate duplicates Z: 27 20.313 1.879 0.495 0.594 0.923 0.538 CB 1.405 27 residues pruned to eliminate duplicates Z: 14 18.791 2.021 0.542 0.719 1.000 0.615 CA 1.372 15 residues pruned to eliminate duplicates Z: 10 8.195 1.828 0.390 0.737 0.778 0.667 CA 1.117 10 residues pruned to eliminate duplicates Z: 9 4.067 1.544 0.094 0.398 0.875 0.250 CB 1.083 9 residues pruned to eliminate duplicates Z: 10 7.265 1.774 0.326 0.553 0.889 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 6 3.344 1.423 0.058 0.628 0.800 0.600 C 1.101 Z: 22 15.424 1.924 0.518 0.401 0.905 0.619 CA 1.414 22 residues pruned to eliminate duplicates Z: 23 11.667 1.845 0.477 0.328 0.864 0.500 CB 1.276 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.411 1.512 0.670 0.471 1.000 0.800 CA 0.987 6 residues pruned to eliminate duplicates Z: 27 22.254 1.877 0.683 0.632 0.885 0.654 CB 1.380 27 residues pruned to eliminate duplicates Z: 27 15.506 1.832 0.470 0.519 0.846 0.500 CB 1.310 27 residues pruned to eliminate duplicates Z: 50 25.520 1.953 0.502 0.523 0.857 0.449 CB 1.418 50 residues pruned to eliminate duplicates Z: 15 16.207 1.851 0.529 0.662 0.929 0.571 CA 1.418 15 residues pruned to eliminate duplicates Z: 28 20.814 1.854 0.546 0.626 0.926 0.593 CB 1.340 28 residues pruned to eliminate duplicates Z: 27 20.619 1.906 0.439 0.615 0.962 0.577 CB 1.376 27 residues pruned to eliminate duplicates Z: 27 21.459 1.876 0.531 0.644 0.962 0.577 CB 1.333 27 residues pruned to eliminate duplicates Z: 26 19.568 1.907 0.496 0.624 0.920 0.720 CB 1.327 26 residues pruned to eliminate duplicates Z: 25 22.579 1.991 0.499 0.645 0.917 0.708 CB 1.472 25 residues pruned to eliminate duplicates Z: 26 22.864 1.945 0.564 0.618 0.960 0.720 CB 1.402 26 residues pruned to eliminate duplicates Z: 7 5.129 1.669 0.161 0.504 1.000 0.833 CA 1.077 7 residues pruned to eliminate duplicates Z: 26 21.968 1.930 0.501 0.646 0.920 0.720 CB 1.439 26 residues pruned to eliminate duplicates Z: 28 18.973 1.834 0.550 0.625 0.889 0.593 CB 1.285 28 residues pruned to eliminate duplicates Z: 26 22.711 1.950 0.482 0.630 0.960 0.680 CB 1.450 26 residues pruned to eliminate duplicates Z: 27 20.308 1.909 0.543 0.580 0.923 0.577 CB 1.356 27 residues pruned to eliminate duplicates Z: 25 21.142 1.957 0.451 0.610 0.917 0.708 CA 1.494 25 residues pruned to eliminate duplicates Z: 25 24.086 1.987 0.511 0.646 0.958 0.708 CB 1.491 25 residues pruned to eliminate duplicates Z: 27 24.358 1.912 0.547 0.636 1.000 0.692 CB 1.422 27 residues pruned to eliminate duplicates Z: 9 11.104 1.924 0.428 0.545 1.000 0.625 CA 1.368 9 residues pruned to eliminate duplicates Z: 26 18.627 1.910 0.414 0.595 0.920 0.640 CB 1.369 26 residues pruned to eliminate duplicates Z: 28 22.546 1.859 0.591 0.631 0.963 0.593 CA 1.347 28 residues pruned to eliminate duplicates Z: 28 19.968 1.838 0.480 0.606 0.963 0.593 CA 1.327 28 residues pruned to eliminate duplicates Z: 26 22.983 1.939 0.659 0.629 0.920 0.680 CB 1.376 26 residues pruned to eliminate duplicates Z: 23 15.941 2.012 0.555 0.447 0.864 0.364 CB 1.328 23 residues pruned to eliminate duplicates 7 1.169 1.293 0.710 0.271 0.500 0.500 CB 0.560 ? Z: 22 16.576 2.115 0.580 0.375 0.857 0.571 CB 1.444 22 residues pruned to eliminate duplicates Z: 22 15.545 2.106 0.434 0.410 0.857 0.429 CB 1.439 22 residues pruned to eliminate duplicates Z: 9 3.565 1.782 0.296 0.223 0.625 0.250 CB 1.208 9 residues pruned to eliminate duplicates Z: 30 16.627 2.052 0.400 0.342 0.897 0.345 CB 1.423 30 residues pruned to eliminate duplicates Z: 33 12.877 1.948 0.349 0.298 0.812 0.438 CB 1.337 33 residues pruned to eliminate duplicates Z: 22 18.100 2.107 0.584 0.450 0.905 0.429 CB 1.377 22 residues pruned to eliminate duplicates Z: 13 7.859 2.094 0.503 0.248 0.750 0.333 CB 1.285 13 residues pruned to eliminate duplicates Z: 22 15.759 2.093 0.522 0.440 0.810 0.429 CB 1.419 22 residues pruned to eliminate duplicates Z: 23 17.057 2.040 0.645 0.442 0.818 0.500 CB 1.406 23 residues pruned to eliminate duplicates Z: 15 7.869 2.102 0.233 0.349 0.857 0.429 CB 1.116 15 residues pruned to eliminate duplicates Z: 29 16.609 2.044 0.492 0.354 0.821 0.500 CB 1.466 29 residues pruned to eliminate duplicates Z: 25 15.445 2.086 0.363 0.360 0.833 0.500 CB 1.547 25 residues pruned to eliminate duplicates Z: 32 16.818 1.973 0.487 0.347 0.871 0.548 CB 1.395 32 residues pruned to eliminate duplicates Z: 26 16.100 1.928 0.520 0.391 0.880 0.400 CB 1.401 26 residues pruned to eliminate duplicates Z: 48 27.200 2.010 0.517 0.527 0.915 0.511 CB 1.385 48 residues pruned to eliminate duplicates Z: 11 8.999 1.784 0.563 0.562 0.800 0.500 CB 1.200 11 residues pruned to eliminate duplicates Z: 24 18.090 2.052 0.622 0.436 0.913 0.435 CB 1.325 24 residues pruned to eliminate duplicates Z: 24 17.281 2.075 0.427 0.433 0.913 0.522 CB 1.428 24 residues pruned to eliminate duplicates Z: 10 12.799 1.969 0.535 0.568 0.889 0.667 CB 1.487 10 residues pruned to eliminate duplicates Z: 31 16.834 1.923 0.704 0.361 0.867 0.533 CB 1.257 31 residues pruned to eliminate duplicates Z: 28 11.811 1.855 0.549 0.282 0.852 0.556 CB 1.186 28 residues pruned to eliminate duplicates Z: 26 15.934 1.957 0.570 0.383 0.960 0.480 CA 1.224 26 residues pruned to eliminate duplicates Z: 28 14.835 1.923 0.619 0.370 0.852 0.519 CA 1.238 28 residues pruned to eliminate duplicates Z: 29 18.512 1.992 0.468 0.445 0.929 0.500 CA 1.363 29 residues pruned to eliminate duplicates Z: 30 17.228 1.983 0.544 0.383 0.897 0.552 CB 1.321 30 residues pruned to eliminate duplicates Z: 7 4.522 1.813 0.546 0.165 0.833 0.333 CB 1.189 7 residues pruned to eliminate duplicates Z: 17 10.726 2.018 0.445 0.359 0.875 0.500 CA 1.223 17 residues pruned to eliminate duplicates Z: 22 18.650 2.063 0.707 0.390 0.952 0.476 CA 1.364 22 residues pruned to eliminate duplicates Z: 37 15.467 1.949 0.417 0.322 0.806 0.333 CA 1.410 37 residues pruned to eliminate duplicates Z: 25 12.627 1.785 0.699 0.297 0.917 0.542 CA 1.163 25 residues pruned to eliminate duplicates Z: 28 13.084 1.935 0.546 0.314 0.778 0.519 CB 1.330 28 residues pruned to eliminate duplicates Z: 34 17.335 1.884 0.514 0.404 0.879 0.545 CB 1.331 34 residues pruned to eliminate duplicates Z: 26 15.098 1.975 0.609 0.348 0.920 0.480 CB 1.218 26 residues pruned to eliminate duplicates Z: 31 12.609 1.937 0.527 0.316 0.800 0.400 CB 1.192 31 residues pruned to eliminate duplicates Z: 25 12.978 1.942 0.465 0.390 0.917 0.542 CB 1.142 25 residues pruned to eliminate duplicates Z: 51 21.464 1.996 0.481 0.402 0.860 0.580 CB 1.323 51 residues pruned to eliminate duplicates Z: 41 13.867 1.879 0.370 0.331 0.800 0.475 CB 1.280 41 residues pruned to eliminate duplicates Z: 35 15.234 1.973 0.602 0.287 0.853 0.441 CB 1.231 35 residues pruned to eliminate duplicates Z: 33 16.132 1.883 0.474 0.471 0.906 0.594 CB 1.167 33 residues pruned to eliminate duplicates Z: 49 19.318 1.921 0.526 0.395 0.896 0.562 CB 1.186 46 residues pruned to eliminate duplicates 6 0.872 1.406 -0.143 0.117 0.800 0.400 N 0.656 ? Z: 7 4.533 1.325 0.457 0.552 1.000 0.833 C 0.912 7 residues pruned to eliminate duplicates Z: 14 11.030 2.013 0.306 0.427 0.846 0.462 CB 1.482 14 residues pruned to eliminate duplicates Z: 21 13.209 1.989 0.429 0.382 0.900 0.300 CB 1.309 21 residues pruned to eliminate duplicates Z: 19 10.378 1.950 0.352 0.365 0.833 0.500 CB 1.286 19 residues pruned to eliminate duplicates Z: 17 8.800 1.803 0.254 0.367 0.812 0.438 CB 1.382 17 residues pruned to eliminate duplicates Z: 18 10.634 1.747 0.433 0.479 0.824 0.412 CB 1.277 18 residues pruned to eliminate duplicates Z: 21 12.319 1.861 0.435 0.318 0.950 0.400 CB 1.327 21 residues pruned to eliminate duplicates Z: 21 10.352 1.890 0.328 0.318 0.900 0.350 CB 1.253 21 residues pruned to eliminate duplicates Z: 20 11.709 1.895 0.397 0.317 0.895 0.579 CB 1.387 20 residues pruned to eliminate duplicates Z: 27 13.075 1.820 0.483 0.376 0.846 0.538 CB 1.282 26 residues pruned to eliminate duplicates Z: 6 3.556 1.397 0.973 0.185 0.800 0.400 CA 1.053 6 residues pruned to eliminate duplicates Z: 16 9.303 1.881 0.409 0.523 0.800 0.667 CA 1.108 16 residues pruned to eliminate duplicates Z: 15 9.791 1.896 0.198 0.543 1.000 0.643 CA 1.103 15 residues pruned to eliminate duplicates Z: 14 11.988 1.928 0.403 0.629 0.923 0.769 CA 1.180 14 residues pruned to eliminate duplicates Z: 13 13.362 1.949 0.474 0.601 1.000 0.750 CA 1.219 13 residues pruned to eliminate duplicates Z: 20 12.550 1.841 0.283 0.557 0.895 0.579 CB 1.289 20 residues pruned to eliminate duplicates Z: 15 14.362 1.952 0.449 0.569 1.000 0.714 CA 1.270 15 residues pruned to eliminate duplicates Z: 20 11.252 1.840 0.489 0.539 0.789 0.632 CA 1.149 20 residues pruned to eliminate duplicates Z: 14 10.202 1.837 0.416 0.542 0.846 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 41 19.386 1.927 0.397 0.452 0.875 0.550 CA 1.368 41 residues pruned to eliminate duplicates Z: 15 10.235 1.861 0.255 0.501 0.929 0.571 CB 1.261 15 residues pruned to eliminate duplicates Z: 15 9.381 1.873 0.297 0.565 0.786 0.786 CA 1.233 15 residues pruned to eliminate duplicates Z: 16 10.422 1.879 0.329 0.527 0.933 0.667 CA 1.125 16 residues pruned to eliminate duplicates Z: 16 12.190 1.878 0.466 0.533 0.933 0.667 CB 1.186 16 residues pruned to eliminate duplicates Z: 20 16.057 1.825 0.562 0.534 1.000 0.474 CB 1.249 20 residues pruned to eliminate duplicates Z: 18 11.089 1.722 0.539 0.567 0.882 0.588 CB 1.078 18 residues pruned to eliminate duplicates Z: 50 19.582 1.815 0.478 0.427 0.857 0.449 CA 1.312 50 residues pruned to eliminate duplicates Z: 21 10.992 1.800 0.448 0.556 0.800 0.600 CA 1.116 21 residues pruned to eliminate duplicates Z: 11 5.976 1.697 0.533 0.406 0.800 0.300 CB 1.002 11 residues pruned to eliminate duplicates Z: 20 12.915 1.837 0.374 0.522 0.947 0.579 CB 1.213 20 residues pruned to eliminate duplicates Z: 39 20.082 1.881 0.522 0.453 0.895 0.447 CA 1.334 39 residues pruned to eliminate duplicates Z: 41 23.835 1.944 0.659 0.478 0.875 0.475 CA 1.366 48 residues pruned to eliminate duplicates Z: 6 2.983 1.117 0.733 0.406 1.000 1.000 C 0.761 6 residues pruned to eliminate duplicates Z: 23 15.103 1.916 0.521 0.373 0.909 0.409 CA 1.393 23 residues pruned to eliminate duplicates Z: 22 17.043 2.012 0.539 0.416 0.905 0.381 CA 1.449 22 residues pruned to eliminate duplicates Z: 22 16.137 1.978 0.537 0.365 0.905 0.333 CA 1.480 22 residues pruned to eliminate duplicates Z: 24 15.196 1.932 0.524 0.398 0.826 0.478 CA 1.450 24 residues pruned to eliminate duplicates Z: 21 16.477 1.957 0.544 0.373 1.000 0.550 CA 1.397 21 residues pruned to eliminate duplicates Z: 22 17.857 1.959 0.622 0.413 0.905 0.381 CA 1.484 22 residues pruned to eliminate duplicates Z: 19 15.077 1.952 0.561 0.411 0.889 0.500 CA 1.439 19 residues pruned to eliminate duplicates Z: 22 19.949 1.966 0.717 0.419 0.905 0.429 CA 1.551 22 residues pruned to eliminate duplicates Z: 29 15.600 1.813 0.466 0.329 0.893 0.393 CB 1.499 29 residues pruned to eliminate duplicates Z: 21 19.738 2.031 0.610 0.424 0.950 0.550 CA 1.537 21 residues pruned to eliminate duplicates Z: 20 14.491 2.055 0.529 0.372 0.789 0.474 CA 1.538 20 residues pruned to eliminate duplicates Z: 23 21.886 1.930 0.719 0.426 1.000 0.455 CA 1.519 23 residues pruned to eliminate duplicates Z: 23 16.128 1.969 0.692 0.408 0.864 0.500 CA 1.317 23 residues pruned to eliminate duplicates Z: 44 20.434 1.889 0.472 0.362 0.907 0.395 CB 1.434 44 residues pruned to eliminate duplicates Z: 22 13.756 1.934 0.553 0.376 0.762 0.381 CA 1.498 22 residues pruned to eliminate duplicates Z: 22 15.953 1.985 0.603 0.410 0.810 0.429 CA 1.486 22 residues pruned to eliminate duplicates Z: 22 18.491 1.956 0.700 0.405 0.905 0.429 CA 1.482 22 residues pruned to eliminate duplicates Z: 24 18.078 1.880 0.686 0.415 0.913 0.478 CA 1.424 24 residues pruned to eliminate duplicates Z: 24 18.363 1.864 0.607 0.417 0.957 0.522 CA 1.457 24 residues pruned to eliminate duplicates Z: 31 13.730 1.845 0.395 0.361 0.933 0.600 CB 1.211 31 residues pruned to eliminate duplicates Z: 6 2.089 1.158 0.410 0.434 0.800 0.400 C 0.765 6 residues pruned to eliminate duplicates Z: 19 12.492 1.924 0.556 0.397 0.889 0.500 CB 1.234 19 residues pruned to eliminate duplicates Z: 20 12.464 1.841 0.556 0.367 0.947 0.526 CB 1.216 20 residues pruned to eliminate duplicates Z: 23 11.373 1.893 0.474 0.300 0.864 0.409 CB 1.258 23 residues pruned to eliminate duplicates Z: 27 16.694 1.903 0.475 0.437 1.000 0.538 CB 1.244 26 residues pruned to eliminate duplicates Z: 7 3.796 1.489 0.580 0.353 1.000 0.500 CB 0.772 Z: 10 20.905 2.139 0.720 0.777 1.000 0.667 CA 1.483 10 residues pruned to eliminate duplicates Z: 12 17.062 1.798 0.745 0.880 1.000 0.818 CB 1.188 11 residues pruned to eliminate duplicates Z: 10 18.710 2.039 0.741 0.899 0.889 0.889 CB 1.413 10 residues pruned to eliminate duplicates Z: 13 14.867 1.889 0.673 0.640 0.917 0.750 CB 1.299 12 residues pruned to eliminate duplicates Z: 11 17.572 1.962 0.735 0.866 0.900 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 12 16.593 1.956 0.678 0.682 1.000 0.636 CB 1.289 13 residues pruned to eliminate duplicates Z: 10 17.924 2.009 0.752 0.898 0.889 0.667 CA 1.366 10 residues pruned to eliminate duplicates Z: 12 14.519 1.929 0.809 0.660 0.909 0.636 CA 1.189 12 residues pruned to eliminate duplicates Z: 13 17.185 1.920 0.544 0.708 1.000 0.583 CA 1.386 13 residues pruned to eliminate duplicates Z: 15 17.321 2.029 0.710 0.591 0.857 0.643 CA 1.428 17 residues pruned to eliminate duplicates Z: 10 19.687 2.064 0.649 0.872 1.000 0.667 CA 1.405 10 residues pruned to eliminate duplicates Z: 17 17.164 1.971 0.624 0.613 0.875 0.688 CA 1.377 16 residues pruned to eliminate duplicates Z: 9 22.711 2.185 0.532 0.891 1.000 0.750 CB 1.724 9 residues pruned to eliminate duplicates Z: 15 22.631 2.054 0.775 0.606 1.000 0.571 CA 1.500 16 residues pruned to eliminate duplicates Z: 11 22.332 1.870 1.006 0.862 1.000 1.000 CA 1.382 10 residues pruned to eliminate duplicates Z: 10 23.049 2.044 1.132 0.849 0.889 0.667 CA 1.471 10 residues pruned to eliminate duplicates Z: 17 14.923 1.951 0.825 0.537 0.750 0.562 CA 1.347 17 residues pruned to eliminate duplicates 196 residues left after pruning, divided into chains as follows: A: 93 B: 64 C: 6 D: 11 E: 16 F: 6 CC for partial structure against native data = 35.01 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.340, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.397, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.466, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.470, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.478, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.483, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.489, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.492, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.496, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.498, Connect. = 0.754 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.44 - 3.49 - 3.03 - 2.75 - 2.54 - 2.39 - 2.27 - 2.16 - 2.08 - 2.00 0.625 0.647 0.576 0.527 0.561 0.610 0.627 0.613 0.559 0.545 0.808 0.799 0.731 0.684 0.713 0.771 0.804 0.787 0.716 0.692 N 1834 1838 1855 1782 1903 1778 1801 2002 1722 1742 Estimated mean FOM = 0.589 Pseudo-free CC = 61.69 % Best trace (cycle 1 with CC 38.58%) was saved as ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.7 - FFTs and peak-searches 6.4 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 576.7 - Tripeptide search 2847.9 - Chain tracing 0.0 - NCS analysis 9.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:57:33 Total time: 3443.53 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 57.66 Used memory is bytes: 11073464