null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:27:42 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: ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.ins Phases from ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.phi Native data from ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.hkl Listing output to ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.lst Phases output to ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.phs Poly-Ala trace output to ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 22751 Reflections read from file ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.phi 22751 Reflections read from file ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.hkl 22751 Unique data, highest resolution = 2.490 Angstroms Anisotropic scaling: intensities multiplied by 0.000354h^2 -0.000048k^2 -0.000002l^2 +0.000000kl +0.000000hl +0.000000hk 788 Reflections with d > 2.690 and 0 in range 2.690 > d > 2.490 added Density sharpening factor set to 0.01 Fourier grid = 64 x 128 x 133 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.768 = 0.287, Contrast = 0.138, Connect. = 0.545 for dens.mod. cycle 1 = 0.293, Contrast = 0.268, Connect. = 0.563 for dens.mod. cycle 2 = 0.299, Contrast = 0.401, Connect. = 0.648 for dens.mod. cycle 3 = 0.300, Contrast = 0.463, Connect. = 0.676 for dens.mod. cycle 4 = 0.300, Contrast = 0.502, Connect. = 0.693 for dens.mod. cycle 5 = 0.300, Contrast = 0.527, Connect. = 0.703 for dens.mod. cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.710 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1938 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 524 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 19.940 1.839 0.959 0.907 1.000 0.833 CB 1.135 B: 15 19.025 1.787 0.695 0.842 1.000 0.786 CB 1.250 14 residues pruned to eliminate duplicates C: 11 7.796 1.555 0.694 0.583 0.800 0.600 CB 1.080 D: 17 23.498 1.695 1.038 0.845 0.938 0.812 CB 1.349 E: 10 3.838 1.634 0.086 0.341 0.778 0.444 CB 1.102 F: 13 9.006 1.727 0.340 0.914 1.000 1.000 CB 0.795 G: 6 10.814 1.711 0.635 0.812 1.000 0.800 CA 1.317 H: 9 5.163 1.733 0.383 0.250 0.875 0.375 CB 1.162 I: 10 8.753 1.708 0.344 0.414 1.000 0.667 O 1.391 J: 9 5.934 1.540 0.494 0.550 0.750 0.625 CB 1.158 K: 10 11.077 1.812 0.715 0.803 1.000 0.778 CB 0.912 L: 8 2.684 1.541 0.837 0.247 0.571 0.429 CB 0.840 M: 10 11.770 1.787 0.563 0.803 0.889 0.778 CB 1.213 9 residues pruned to eliminate duplicates N: 13 14.263 1.556 0.909 0.850 0.833 0.667 CB 1.232 O: 15 13.038 1.662 0.828 0.483 0.929 0.643 CB 1.257 6 residues pruned to eliminate duplicates P: 12 17.584 1.584 0.874 0.930 1.000 1.000 CA 1.249 Q: 17 12.743 1.754 0.398 0.679 0.938 0.750 CB 1.176 14 residues pruned to eliminate duplicates R: 12 8.066 1.647 0.420 0.370 0.909 0.636 N 1.315 9 residues pruned to eliminate duplicates S: 10 11.238 1.772 0.389 0.828 1.000 0.556 CB 1.146 10 residues pruned to eliminate duplicates T: 13 15.530 1.864 0.381 0.900 1.000 0.917 CB 1.244 13 residues pruned to eliminate duplicates U: 13 5.151 1.441 0.336 0.420 0.750 0.250 CB 1.119 V: 9 5.403 1.614 0.536 0.511 0.750 0.500 CB 1.016 W: 13 16.057 1.473 0.883 0.877 1.000 0.583 CA 1.214 13 residues pruned to eliminate duplicates X: 11 5.182 1.499 0.829 0.467 0.700 0.500 N 0.883 17 residues pruned to eliminate duplicates Y: 13 12.524 1.476 0.802 0.829 0.833 0.667 CA 1.227 13 residues pruned to eliminate duplicates Z: 19 22.886 1.642 1.052 0.900 0.944 0.556 CB 1.211 17 residues pruned to eliminate duplicates Z: 9 7.097 1.725 0.176 0.609 0.875 0.625 CB 1.275 10 residues pruned to eliminate duplicates Z: 6 3.468 1.486 0.321 0.327 0.800 0.400 O 1.194 Z: 14 7.391 1.588 0.428 0.547 0.769 0.538 CB 1.122 7 residues pruned to eliminate duplicates Z: 7 3.236 1.603 0.264 0.247 0.667 0.333 O 1.309 Z: 16 17.047 1.677 0.661 0.841 0.933 0.733 CB 1.263 16 residues pruned to eliminate duplicates Z: 10 2.805 1.634 0.442 0.533 0.778 0.444 CB 0.494 10 residues pruned to eliminate duplicates Z: 6 2.891 1.501 0.071 0.468 0.800 0.200 CB 1.039 Z: 7 10.672 1.801 0.360 0.892 1.000 1.000 CB 1.278 Z: 8 7.546 1.512 0.413 0.829 1.000 0.714 CB 1.005 Z: 26 11.408 1.677 0.588 0.445 0.880 0.600 CB 1.029 22 residues pruned to eliminate duplicates Z: 13 29.040 1.870 1.386 0.920 1.000 0.417 CB 1.323 12 residues pruned to eliminate duplicates Z: 24 9.602 1.569 0.479 0.403 0.913 0.478 CB 1.046 Z: 11 8.000 1.465 0.448 0.811 0.900 0.800 CB 1.011 Z: 11 4.383 1.458 0.812 0.313 0.600 0.400 CB 1.075 Z: 10 14.941 1.631 1.107 0.864 0.889 0.444 O 1.195 Z: 8 3.699 1.356 0.276 0.377 0.857 0.429 CB 1.075 7 residues pruned to eliminate duplicates Z: 33 10.841 1.570 0.655 0.429 0.812 0.562 CB 0.977 29 residues pruned to eliminate duplicates Z: 17 6.328 1.547 0.513 0.388 0.688 0.250 CB 1.106 Z: 17 22.777 1.658 0.920 0.885 1.000 0.812 CB 1.291 17 residues pruned to eliminate duplicates Z: 7 5.288 1.514 0.882 0.383 0.833 0.667 CB 1.029 7 residues pruned to eliminate duplicates Z: 7 6.607 1.414 0.786 0.593 0.833 0.500 N 1.173 Z: 7 2.124 1.228 0.672 0.408 0.667 0.500 CB 0.698 Z: 13 4.128 1.416 0.388 0.191 0.833 0.167 CB 1.054 Z: 16 20.787 1.719 0.813 0.890 0.933 0.800 CB 1.327 16 residues pruned to eliminate duplicates Z: 11 11.387 1.572 0.765 0.824 0.900 0.500 CB 1.089 Z: 15 6.901 1.524 0.471 0.434 0.786 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 11 11.638 1.662 0.529 0.785 1.000 1.000 CB 1.127 11 residues pruned to eliminate duplicates Z: 7 7.572 1.600 0.541 0.600 1.000 0.833 CB 1.140 Z: 12 6.438 1.588 0.819 0.262 0.727 0.364 CB 1.212 8 residues pruned to eliminate duplicates Z: 27 9.045 1.598 0.533 0.331 0.769 0.462 CB 1.133 Z: 9 7.519 1.634 0.345 0.879 0.875 0.375 CB 1.003 Z: 9 2.665 1.411 0.473 0.420 0.500 0.500 CB 0.986 Z: 10 4.870 1.708 0.166 0.340 0.778 0.556 CB 1.248 10 residues pruned to eliminate duplicates Z: 6 3.763 1.502 0.467 0.508 0.800 0.800 CB 0.947 Z: 11 4.875 1.643 0.605 0.319 0.800 0.600 CB 0.893 7 residues pruned to eliminate duplicates Z: 8 11.726 1.669 0.727 0.859 1.000 0.571 CA 1.131 8 residues pruned to eliminate duplicates Z: 8 3.839 1.720 0.116 0.311 0.857 0.429 CB 1.087 Z: 9 4.045 1.390 1.171 0.500 0.750 0.375 CB 0.632 Z: 6 4.370 1.683 0.530 0.406 0.800 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 6 3.716 1.480 0.172 0.615 0.800 0.800 CB 1.074 Z: 13 7.433 1.486 0.540 0.777 0.917 0.333 CB 0.801 12 residues pruned to eliminate duplicates Z: 10 8.484 1.570 0.573 0.846 0.889 0.667 CB 0.958 9 residues pruned to eliminate duplicates Z: 7 5.594 1.616 0.498 0.239 1.000 0.333 CB 1.276 Z: 15 9.158 1.458 0.355 0.871 0.929 0.786 CB 0.973 11 residues pruned to eliminate duplicates Z: 8 2.377 1.383 0.921 0.210 0.571 0.429 CB 0.833 Z: 9 12.589 1.607 0.474 0.887 1.000 1.000 N 1.355 9 residues pruned to eliminate duplicates Z: 11 7.378 1.780 0.581 0.758 0.900 0.500 CB 0.732 11 residues pruned to eliminate duplicates Z: 10 9.622 1.539 0.536 0.877 1.000 0.556 CB 0.986 15 residues pruned to eliminate duplicates Z: 7 3.492 1.450 0.962 0.238 0.667 0.333 CB 1.019 Z: 13 11.597 1.647 0.641 0.854 0.917 0.583 CB 0.998 11 residues pruned to eliminate duplicates Z: 15 7.897 1.557 0.585 0.332 0.786 0.643 CB 1.308 11 residues pruned to eliminate duplicates Z: 10 12.862 1.671 0.475 0.868 1.000 0.778 CB 1.272 10 residues pruned to eliminate duplicates Z: 10 9.582 1.567 0.634 0.774 0.889 0.444 CB 1.102 11 residues pruned to eliminate duplicates Z: 8 11.219 1.705 0.749 0.689 0.857 0.714 CB 1.395 Z: 15 14.435 1.642 0.793 0.806 0.929 0.857 CB 1.080 15 residues pruned to eliminate duplicates Z: 10 5.104 1.535 0.659 0.359 0.667 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 13 4.385 1.517 0.256 0.347 0.667 0.250 CB 1.177 13 residues pruned to eliminate duplicates Z: 13 11.997 1.543 0.471 0.873 1.000 0.833 CB 1.112 12 residues pruned to eliminate duplicates Z: 17 9.774 1.265 0.680 0.745 0.875 0.375 N 1.056 Z: 13 6.350 1.575 0.287 0.382 0.750 0.417 CB 1.368 13 residues pruned to eliminate duplicates Z: 10 7.952 1.642 0.476 0.888 0.778 0.667 CB 1.013 12 residues pruned to eliminate duplicates Z: 7 5.025 1.308 0.192 0.837 1.000 0.667 CB 0.985 6 residues pruned to eliminate duplicates Z: 6 2.363 1.418 0.509 0.418 1.000 0.400 CB 0.538 Z: 10 9.400 1.536 0.279 0.768 0.889 0.667 O 1.414 9 residues pruned to eliminate duplicates 6 1.321 1.312 0.432 0.422 0.600 0.600 CB 0.568 ? Z: 8 4.805 1.733 0.616 0.163 0.857 0.714 CB 1.141 17 residues pruned to eliminate duplicates Z: 12 5.864 1.426 0.601 0.445 0.818 0.727 CB 1.002 Z: 11 3.315 1.572 0.233 0.227 0.600 0.400 CB 1.240 Z: 9 7.597 1.583 0.742 0.538 0.875 0.375 CB 1.073 9 residues pruned to eliminate duplicates Z: 6 8.068 1.584 0.685 0.602 1.000 0.600 N 1.227 Z: 8 3.953 1.443 0.543 0.494 0.857 0.857 N 0.787 Z: 11 6.734 1.426 0.736 0.395 0.800 0.700 N 1.202 Z: 6 8.558 1.474 0.775 0.699 1.000 0.600 N 1.220 5 residues pruned to eliminate duplicates Z: 7 2.615 1.442 0.077 0.486 0.833 0.667 CB 0.837 Z: 13 17.080 1.673 1.175 0.862 0.833 0.750 CB 1.194 13 residues pruned to eliminate duplicates Z: 10 10.778 1.492 0.572 0.773 1.000 0.667 CB 1.203 5 residues pruned to eliminate duplicates Z: 11 9.967 1.558 0.399 0.816 0.900 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 23 23.611 1.735 1.062 0.670 0.909 0.500 CB 1.323 20 residues pruned to eliminate duplicates Z: 6 2.897 1.351 0.700 0.300 0.600 0.400 O 1.174 Z: 12 4.657 1.557 0.368 0.313 0.727 0.545 N 1.115 12 residues pruned to eliminate duplicates Z: 7 6.631 1.595 0.671 0.407 0.833 0.500 CA 1.344 6 residues pruned to eliminate duplicates Z: 7 3.693 1.270 1.020 0.364 0.833 0.667 CB 0.817 Z: 10 9.610 1.600 0.285 0.804 1.000 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 8 7.051 1.598 0.449 0.860 0.857 0.857 CB 0.988 Z: 6 2.825 1.470 0.516 0.287 0.600 0.400 CB 1.201 6 residues pruned to eliminate duplicates Z: 6 2.701 1.546 -0.193 0.403 0.800 0.600 CB 1.341 3 residues pruned to eliminate duplicates Z: 10 9.391 1.716 0.628 0.771 0.889 0.667 CB 0.991 10 residues pruned to eliminate duplicates Z: 9 7.414 1.602 0.684 0.420 0.750 0.375 CB 1.408 Z: 7 2.682 1.614 0.944 0.468 0.500 0.333 CB 0.721 7 residues pruned to eliminate duplicates Z: 9 2.979 1.461 0.610 0.659 0.750 0.625 CB 0.515 Z: 13 17.379 1.593 0.947 0.833 0.917 0.667 CA 1.324 14 residues pruned to eliminate duplicates Z: 6 5.120 1.468 0.569 0.784 1.000 0.400 CB 0.775 Z: 11 6.762 1.788 0.335 0.263 0.900 0.700 CB 1.305 9 residues pruned to eliminate duplicates Z: 13 7.205 1.594 0.404 0.341 0.833 0.583 N 1.325 Z: 13 7.662 1.433 0.443 0.826 0.750 0.500 CB 1.075 13 residues pruned to eliminate duplicates Z: 25 5.298 1.543 0.239 0.219 0.708 0.375 CB 1.110 25 residues pruned to eliminate duplicates Z: 10 13.817 1.654 0.750 0.851 0.889 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 11 5.615 1.455 0.626 0.842 0.800 0.800 O 0.699 16 residues pruned to eliminate duplicates Z: 11 15.147 1.681 0.661 0.788 0.900 0.700 CB 1.480 11 residues pruned to eliminate duplicates Z: 15 7.341 1.568 0.351 0.467 0.857 0.643 CB 1.118 10 residues pruned to eliminate duplicates Z: 11 9.882 1.402 0.670 0.877 0.900 0.900 CB 1.077 11 residues pruned to eliminate duplicates Z: 8 6.876 1.609 0.503 0.567 1.000 0.714 CB 1.007 7 residues pruned to eliminate duplicates Z: 10 4.990 1.379 0.424 0.747 1.000 0.444 CB 0.679 10 residues pruned to eliminate duplicates Z: 18 5.274 1.556 0.274 0.232 0.765 0.471 CB 1.152 18 residues pruned to eliminate duplicates Z: 7 6.150 1.517 0.803 0.769 1.000 1.000 CB 0.723 9 residues pruned to eliminate duplicates Z: 11 12.766 1.378 1.110 0.873 0.900 0.700 N 1.124 11 residues pruned to eliminate duplicates Z: 39 12.137 1.694 0.591 0.374 0.816 0.526 CB 1.025 41 residues pruned to eliminate duplicates Z: 11 12.200 1.630 0.886 0.861 0.900 0.200 CB 1.025 11 residues pruned to eliminate duplicates Z: 9 4.442 1.423 0.488 0.396 0.750 0.375 CB 1.103 9 residues pruned to eliminate duplicates Z: 7 2.713 1.363 0.290 0.433 0.667 0.333 CB 1.013 Z: 8 7.962 1.666 0.544 0.520 0.857 0.429 CB 1.339 7 residues pruned to eliminate duplicates 8 1.157 1.376 0.101 0.214 0.571 0.571 CB 0.707 ? Z: 12 13.981 1.674 0.523 0.899 1.000 0.909 CB 1.182 12 residues pruned to eliminate duplicates Z: 8 8.130 1.678 1.019 0.697 0.857 0.429 CB 0.884 8 residues pruned to eliminate duplicates Z: 14 15.261 1.682 0.630 0.898 1.000 0.923 CB 1.104 14 residues pruned to eliminate duplicates Z: 9 7.574 1.490 0.828 0.842 0.875 0.625 CB 0.837 9 residues pruned to eliminate duplicates Z: 10 6.873 1.571 0.442 0.874 0.889 0.778 CB 0.828 11 residues pruned to eliminate duplicates Z: 24 6.972 1.571 0.586 0.213 0.696 0.217 N 1.176 34 residues pruned to eliminate duplicates Z: 12 8.147 1.483 0.158 0.885 1.000 0.818 CB 1.033 12 residues pruned to eliminate duplicates Z: 7 2.044 1.489 0.320 0.513 0.667 0.500 CB 0.628 Z: 11 7.322 1.231 0.597 0.829 0.900 0.700 CB 0.985 Z: 6 2.788 1.502 0.665 0.485 0.600 0.600 CB 0.844 6 residues pruned to eliminate duplicates Z: 13 11.098 1.600 0.549 0.827 1.000 0.750 CB 0.974 13 residues pruned to eliminate duplicates Z: 10 3.138 1.295 0.625 0.285 0.889 0.556 N 0.712 Z: 11 3.033 1.567 0.324 0.352 0.600 0.300 CB 0.905 Z: 8 3.547 1.273 0.370 0.676 0.714 0.429 O 0.916 Z: 25 16.326 1.714 0.862 0.577 0.917 0.542 CB 1.058 19 residues pruned to eliminate duplicates Z: 16 17.677 1.730 0.831 0.693 0.933 0.667 CB 1.294 16 residues pruned to eliminate duplicates Z: 7 4.370 1.347 0.254 0.839 0.833 0.833 CA 0.947 7 residues pruned to eliminate duplicates Z: 12 13.445 1.484 0.792 0.874 1.000 1.000 CB 1.110 11 residues pruned to eliminate duplicates Z: 8 4.585 1.401 0.229 0.497 0.857 0.571 CB 1.178 Z: 17 15.164 1.655 0.840 0.910 1.000 0.750 CB 0.883 15 residues pruned to eliminate duplicates Z: 18 13.194 1.588 0.570 0.705 0.941 0.765 CB 1.132 14 residues pruned to eliminate duplicates Z: 13 23.897 1.738 1.154 0.898 1.000 0.917 CB 1.317 13 residues pruned to eliminate duplicates Z: 12 6.770 1.353 0.340 0.889 0.909 0.727 CB 0.891 12 residues pruned to eliminate duplicates Z: 12 8.180 1.692 0.742 0.655 0.727 0.364 CB 0.996 12 residues pruned to eliminate duplicates Z: 11 3.106 1.271 0.385 0.327 0.800 0.200 CB 0.843 Z: 13 3.191 1.472 0.376 0.234 0.667 0.417 CB 0.929 Z: 7 3.192 1.382 0.656 0.247 0.667 0.500 N 1.143 7 residues pruned to eliminate duplicates Z: 12 5.107 1.428 0.329 0.730 0.727 0.364 CB 0.907 12 residues pruned to eliminate duplicates Z: 12 10.376 1.634 0.263 0.868 0.909 0.818 CB 1.218 12 residues pruned to eliminate duplicates Z: 10 3.054 1.339 0.399 0.329 0.667 0.333 CB 0.983 Z: 8 5.322 1.453 0.652 0.484 0.857 0.429 CB 0.993 Z: 13 10.324 1.476 0.501 0.875 1.000 0.583 CB 0.979 13 residues pruned to eliminate duplicates Z: 6 3.307 1.083 0.555 0.813 0.800 0.600 N 0.836 8 1.949 1.203 -0.005 0.406 0.857 0.429 C 0.793 ? Z: 8 6.028 1.420 0.524 0.563 1.000 0.714 CB 0.991 7 residues pruned to eliminate duplicates Z: 10 20.504 1.681 0.984 0.879 1.000 0.889 CB 1.487 11 residues pruned to eliminate duplicates Z: 9 4.864 1.497 0.360 0.421 0.875 0.500 CB 1.049 9 residues pruned to eliminate duplicates Z: 14 7.758 1.491 0.550 0.745 0.769 0.462 CB 0.972 14 residues pruned to eliminate duplicates Z: 11 4.334 1.576 0.314 0.330 0.700 0.600 CB 1.140 11 residues pruned to eliminate duplicates Z: 11 4.050 1.411 0.516 0.345 0.800 0.400 CB 0.886 Z: 8 8.166 1.535 0.484 0.851 1.000 0.857 CB 1.003 Z: 18 8.998 1.536 0.489 0.406 0.824 0.471 CB 1.279 18 residues pruned to eliminate duplicates Z: 7 5.174 1.609 0.710 0.829 1.000 1.000 CB 0.578 Z: 12 6.971 1.547 0.392 0.485 0.727 0.636 O 1.363 8 residues pruned to eliminate duplicates Z: 11 5.681 1.413 0.406 0.385 0.900 0.400 CB 1.135 9 residues pruned to eliminate duplicates Z: 7 4.950 1.495 0.473 0.419 1.000 0.667 CB 0.999 Z: 18 6.492 1.567 0.474 0.228 0.765 0.471 N 1.225 23 residues pruned to eliminate duplicates Z: 12 12.154 1.608 0.624 0.859 0.909 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 7 3.826 1.445 0.156 0.463 0.833 0.667 CB 1.166 Z: 11 3.735 1.376 0.443 0.329 0.700 0.500 CB 1.024 Z: 7 3.727 1.230 0.060 0.740 1.000 0.667 CB 0.941 Z: 6 2.927 1.382 0.538 0.329 0.800 0.200 N 0.928 Z: 6 4.078 1.509 0.725 0.343 0.800 0.600 CB 1.039 Z: 16 12.798 1.707 0.713 0.633 0.867 0.800 CB 1.151 16 residues pruned to eliminate duplicates Z: 8 3.876 1.497 0.497 0.551 0.571 0.429 CB 1.089 Z: 8 6.784 1.622 0.377 0.575 0.857 0.714 CB 1.246 7 residues pruned to eliminate duplicates Z: 6 3.151 1.342 0.792 0.822 1.000 1.000 CB 0.443 Z: 11 8.449 1.378 0.738 0.754 1.000 0.500 CB 0.890 8 residues pruned to eliminate duplicates Z: 8 4.235 1.496 0.578 0.247 1.000 0.429 CB 0.908 8 residues pruned to eliminate duplicates Z: 8 5.947 1.445 0.656 0.510 1.000 0.571 CB 0.930 Z: 7 5.921 1.460 0.587 0.624 0.833 0.833 O 1.113 6 residues pruned to eliminate duplicates Z: 10 5.029 1.513 0.303 0.428 0.778 0.556 CB 1.178 Z: 13 15.480 1.741 0.931 0.839 1.000 0.750 CB 0.993 11 residues pruned to eliminate duplicates Z: 14 7.810 1.558 0.431 0.567 0.846 0.385 CB 1.076 12 residues pruned to eliminate duplicates Z: 11 3.029 1.431 0.567 0.275 0.700 0.500 CB 0.787 Z: 11 2.718 1.367 0.187 0.129 0.800 0.400 CB 1.053 Z: 7 4.206 1.530 0.419 0.787 0.833 0.333 CB 0.738 7 residues pruned to eliminate duplicates Z: 8 5.974 1.467 0.566 0.838 0.857 0.714 CB 0.857 7 residues pruned to eliminate duplicates Z: 26 11.738 1.669 0.647 0.443 0.800 0.440 CB 1.133 26 residues pruned to eliminate duplicates Z: 12 9.813 1.567 0.477 0.858 0.909 0.727 CB 1.035 12 residues pruned to eliminate duplicates Z: 14 4.299 1.396 0.458 0.243 0.846 0.462 CB 0.931 7 1.920 1.333 0.438 0.274 0.500 0.333 O 1.057 ? Z: 14 7.622 1.548 0.715 0.672 0.769 0.385 CB 0.883 12 residues pruned to eliminate duplicates Z: 10 3.543 1.359 0.508 0.338 0.889 0.444 N 0.774 Z: 7 6.175 1.655 0.811 0.841 1.000 0.833 CB 0.627 Z: 9 2.708 1.411 0.131 0.253 0.875 0.375 CB 0.911 Z: 9 10.194 1.468 0.668 0.887 1.000 0.750 CB 1.061 Z: 15 10.434 1.579 0.462 0.892 0.929 0.571 CB 0.934 15 residues pruned to eliminate duplicates Z: 9 2.853 1.299 0.389 0.524 0.875 0.750 CB 0.624 5 residues pruned to eliminate duplicates 8 1.114 1.471 0.879 0.448 0.857 0.714 CB 0.187 ? Z: 10 3.378 1.420 0.535 0.252 0.667 0.444 CB 1.030 Z: 10 3.610 1.575 0.832 0.166 0.667 0.556 CB 0.940 Z: 11 10.742 1.550 0.673 0.895 1.000 0.900 CB 0.939 14 residues pruned to eliminate duplicates Z: 20 8.732 1.467 0.453 0.392 0.842 0.579 N 1.252 21 residues pruned to eliminate duplicates 7 1.605 1.258 0.501 0.246 0.667 0.667 N 0.697 ? Z: 8 4.739 1.524 0.417 0.541 0.857 0.714 N 0.930 8 residues pruned to eliminate duplicates Z: 6 2.879 1.384 0.482 0.594 0.800 0.600 O 0.718 Z: 7 5.839 1.301 0.591 0.850 1.000 1.000 CB 0.853 Z: 6 2.389 1.381 0.226 0.396 0.800 0.400 N 0.881 6 1.352 1.182 0.867 0.100 0.600 0.400 N 0.761 ? Z: 8 5.537 1.534 0.506 0.613 0.857 0.714 CB 0.949 8 residues pruned to eliminate duplicates Z: 13 5.555 1.530 0.514 0.275 0.750 0.500 N 1.191 13 residues pruned to eliminate duplicates Z: 6 3.457 1.475 0.667 0.507 1.000 0.600 CB 0.624 Z: 6 2.797 1.212 0.751 0.683 0.800 0.400 O 0.623 5 residues pruned to eliminate duplicates Z: 9 6.344 1.600 0.392 0.348 0.875 0.750 CB 1.357 9 residues pruned to eliminate duplicates Z: 10 9.591 1.517 0.686 0.807 0.889 0.667 CB 1.075 10 residues pruned to eliminate duplicates Z: 7 4.074 1.473 0.706 0.429 0.667 0.333 CB 1.069 Z: 9 4.512 1.508 0.203 0.411 0.875 0.625 CB 1.103 7 residues pruned to eliminate duplicates Z: 7 3.225 1.503 0.244 0.314 1.000 0.667 CB 0.865 Z: 6 2.683 1.485 0.440 0.388 0.600 0.400 CB 1.053 7 1.868 1.168 0.605 0.318 0.667 0.333 CB 0.746 ? 420 residues left after pruning, divided into chains as follows: A: 12 B: 19 C: 6 D: 8 E: 17 F: 42 G: 10 H: 46 I: 11 J: 27 K: 17 L: 15 M: 6 N: 12 O: 8 P: 21 Q: 7 R: 19 S: 7 T: 7 U: 13 V: 20 W: 12 X: 9 Y: 9 Z: 14 Z: 9 Z: 17 CC for partial structure against native data = 32.04 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.408, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.586, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.587, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1962 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 489 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.799 1.950 0.477 0.387 0.909 0.727 CB 1.402 B: 6 5.828 1.879 0.398 0.552 0.800 0.600 CB 1.178 C: 9 11.069 1.696 1.008 0.634 0.750 0.250 CB 1.351 D: 15 24.995 1.952 0.938 0.883 0.929 0.643 CB 1.374 E: 17 20.021 1.790 0.515 0.804 0.938 0.875 CB 1.510 F: 9 13.664 1.673 1.154 0.885 1.000 0.625 CB 0.968 G: 16 25.851 1.976 0.940 0.796 0.867 0.400 CB 1.550 16 residues pruned to eliminate duplicates H: 15 30.425 1.938 0.928 0.896 1.000 0.786 CB 1.559 14 residues pruned to eliminate duplicates I: 15 14.030 1.825 0.412 0.920 1.000 1.000 CB 1.025 J: 16 27.700 1.890 1.174 0.808 0.933 0.667 CB 1.426 16 residues pruned to eliminate duplicates K: 15 10.882 1.743 0.353 0.804 0.857 0.714 CB 1.104 L: 11 8.535 1.519 0.724 0.498 1.000 0.600 CB 1.033 6 residues pruned to eliminate duplicates M: 16 22.610 1.892 0.614 0.892 1.000 0.867 CB 1.374 15 residues pruned to eliminate duplicates N: 10 5.128 1.626 0.114 0.422 0.889 0.333 CB 1.152 O: 11 5.230 1.716 0.298 0.399 0.800 0.500 CB 1.032 P: 7 6.872 1.808 0.196 0.816 0.833 0.833 CB 1.184 Q: 16 21.020 1.813 0.908 0.860 1.000 0.800 CB 1.154 15 residues pruned to eliminate duplicates R: 18 18.358 1.770 0.467 0.856 1.000 0.882 CB 1.264 18 residues pruned to eliminate duplicates S: 14 29.657 2.015 0.888 0.906 1.000 0.846 CB 1.537 15 residues pruned to eliminate duplicates T: 14 14.566 1.599 0.546 0.873 0.923 0.538 N 1.290 10 residues pruned to eliminate duplicates U: 10 10.859 1.816 0.581 0.722 0.778 0.556 N 1.326 10 residues pruned to eliminate duplicates V: 13 10.635 1.696 0.517 0.824 0.750 0.417 CB 1.202 13 residues pruned to eliminate duplicates W: 8 13.310 1.760 0.671 0.748 1.000 0.714 CB 1.371 X: 11 6.152 1.521 0.648 0.319 0.800 0.300 O 1.184 Y: 10 3.695 1.646 0.308 0.426 0.778 0.556 CB 0.795 Z: 11 14.709 1.577 0.980 0.844 1.000 0.600 CB 1.109 11 residues pruned to eliminate duplicates Z: 14 26.840 2.034 0.691 0.860 1.000 0.462 CA 1.591 14 residues pruned to eliminate duplicates Z: 8 11.663 1.723 0.645 0.660 1.000 0.714 N 1.340 8 residues pruned to eliminate duplicates Z: 16 13.147 1.707 0.366 0.818 0.933 0.733 CB 1.183 Z: 26 10.839 1.741 0.273 0.428 0.960 0.440 CB 1.098 Z: 6 4.968 1.528 0.915 0.826 1.000 0.800 CB 0.573 Z: 6 6.956 1.729 0.536 0.707 0.800 0.800 CB 1.213 Z: 15 22.904 1.813 1.116 0.791 0.929 0.429 CB 1.331 15 residues pruned to eliminate duplicates Z: 21 6.238 1.456 0.265 0.387 0.800 0.450 CB 1.067 Z: 11 12.146 1.551 0.627 0.898 1.000 1.000 CB 1.089 Z: 10 14.043 1.898 0.349 0.872 1.000 1.000 CB 1.333 Z: 19 26.905 1.850 0.730 0.857 1.000 0.833 CB 1.460 17 residues pruned to eliminate duplicates Z: 9 6.504 1.691 0.507 0.603 0.750 0.750 CB 1.090 8 residues pruned to eliminate duplicates Z: 21 15.052 1.754 0.911 0.602 0.850 0.500 CB 1.072 10 residues pruned to eliminate duplicates Z: 13 10.652 1.652 0.595 0.684 0.833 0.667 CB 1.183 9 residues pruned to eliminate duplicates Z: 6 2.062 1.741 0.437 0.386 0.400 0.400 CB 1.041 Z: 10 19.112 1.957 0.718 0.873 1.000 0.889 CB 1.380 10 residues pruned to eliminate duplicates Z: 19 17.802 1.716 0.569 0.792 0.944 0.722 CB 1.277 19 residues pruned to eliminate duplicates Z: 19 24.225 1.834 0.681 0.840 1.000 0.722 CB 1.382 19 residues pruned to eliminate duplicates Z: 20 27.072 1.771 0.982 0.858 1.000 0.579 CB 1.303 20 residues pruned to eliminate duplicates Z: 11 15.147 1.755 0.802 0.874 0.900 0.700 N 1.224 13 residues pruned to eliminate duplicates Z: 13 10.880 1.537 0.599 0.795 1.000 0.500 CB 0.987 13 residues pruned to eliminate duplicates Z: 8 10.479 1.657 0.477 0.903 1.000 1.000 O 1.153 8 residues pruned to eliminate duplicates Z: 10 11.958 1.573 0.745 0.875 1.000 0.778 CB 1.056 10 residues pruned to eliminate duplicates Z: 9 13.625 1.848 0.439 0.881 0.875 0.875 CA 1.499 9 residues pruned to eliminate duplicates Z: 9 6.197 1.721 0.751 0.524 0.875 0.625 CB 0.811 Z: 10 9.841 1.606 0.286 0.865 1.000 0.889 CB 1.163 10 residues pruned to eliminate duplicates Z: 20 23.973 1.799 0.653 0.843 1.000 0.842 CB 1.377 20 residues pruned to eliminate duplicates Z: 7 4.775 1.643 0.513 0.462 0.667 0.500 CB 1.223 Z: 15 9.116 1.743 0.651 0.529 0.786 0.643 CB 1.047 Z: 8 8.342 1.808 0.454 0.559 0.857 0.571 CB 1.322 9 residues pruned to eliminate duplicates Z: 7 6.933 1.463 0.497 0.665 1.000 0.667 CA 1.109 Z: 20 12.259 1.731 0.308 0.610 0.947 0.737 CB 1.181 20 residues pruned to eliminate duplicates Z: 7 7.240 1.674 1.035 0.499 0.833 0.500 CB 1.042 Z: 9 11.788 1.617 0.516 0.845 1.000 0.750 CB 1.264 7 residues pruned to eliminate duplicates Z: 11 19.430 1.809 0.779 0.795 1.000 0.600 CB 1.474 11 residues pruned to eliminate duplicates Z: 13 8.199 1.689 0.261 0.399 0.917 0.583 N 1.349 Z: 17 11.266 1.711 0.316 0.869 0.938 0.875 CB 0.974 17 residues pruned to eliminate duplicates Z: 8 11.595 1.706 0.856 0.620 1.000 0.571 CB 1.236 8 residues pruned to eliminate duplicates Z: 10 15.405 1.895 0.504 0.882 1.000 0.778 CB 1.304 10 residues pruned to eliminate duplicates Z: 10 2.245 1.529 -0.032 0.419 0.889 0.333 CB 0.619 Z: 8 10.402 1.691 0.453 0.896 1.000 0.857 O 1.146 8 residues pruned to eliminate duplicates Z: 11 10.782 1.577 0.859 0.802 0.800 0.600 CB 1.116 11 residues pruned to eliminate duplicates Z: 10 18.287 1.946 0.753 0.886 0.889 0.889 CB 1.451 10 residues pruned to eliminate duplicates Z: 10 9.081 1.754 0.376 0.448 0.889 0.889 CB 1.489 12 residues pruned to eliminate duplicates Z: 17 16.240 1.775 0.587 0.885 1.000 0.438 CB 1.041 15 residues pruned to eliminate duplicates Z: 15 9.468 1.688 0.488 0.522 0.857 0.500 CB 1.150 15 residues pruned to eliminate duplicates Z: 11 13.374 1.713 0.557 0.783 1.000 0.500 CB 1.236 8 residues pruned to eliminate duplicates Z: 17 15.873 1.609 0.814 0.890 1.000 0.625 CB 0.978 15 residues pruned to eliminate duplicates Z: 9 6.864 1.800 0.065 0.542 0.875 0.625 CB 1.389 9 residues pruned to eliminate duplicates Z: 10 4.976 1.814 0.363 0.782 0.778 0.667 CB 0.672 Z: 11 11.948 1.656 0.533 0.784 0.900 0.500 CB 1.288 11 residues pruned to eliminate duplicates Z: 23 19.249 1.901 0.585 0.575 0.864 0.727 CB 1.468 12 residues pruned to eliminate duplicates Z: 7 3.035 1.588 0.623 0.244 0.667 0.500 N 0.969 Z: 10 8.808 1.764 0.311 0.808 1.000 0.667 CB 0.970 10 residues pruned to eliminate duplicates Z: 15 3.429 1.485 0.372 0.173 0.643 0.286 CB 1.041 15 residues pruned to eliminate duplicates Z: 15 11.232 1.766 0.605 0.918 0.929 0.357 CB 0.804 14 residues pruned to eliminate duplicates Z: 17 13.552 1.729 0.595 0.819 0.938 0.438 CB 0.993 17 residues pruned to eliminate duplicates Z: 15 14.255 1.782 0.464 0.900 1.000 0.929 CB 1.043 15 residues pruned to eliminate duplicates Z: 19 27.111 1.999 0.866 0.691 0.889 0.778 CB 1.618 19 residues pruned to eliminate duplicates Z: 18 8.798 1.690 0.129 0.595 0.882 0.588 CB 1.157 18 residues pruned to eliminate duplicates Z: 9 5.807 1.497 1.193 0.625 0.750 0.750 CB 0.741 8 residues pruned to eliminate duplicates Z: 12 17.909 1.790 0.765 0.827 0.909 0.727 CB 1.417 12 residues pruned to eliminate duplicates Z: 16 10.664 1.686 0.361 0.831 0.933 0.800 CB 0.966 16 residues pruned to eliminate duplicates Z: 6 4.281 1.679 0.224 0.466 0.800 0.400 CB 1.205 Z: 8 16.584 2.002 0.657 0.855 1.000 1.000 CB 1.395 8 residues pruned to eliminate duplicates Z: 15 18.956 1.795 0.696 0.794 0.929 0.714 CB 1.386 15 residues pruned to eliminate duplicates Z: 17 15.425 1.729 0.405 0.840 0.938 0.812 CB 1.263 17 residues pruned to eliminate duplicates Z: 9 18.854 1.669 1.283 0.904 1.000 0.750 N 1.246 9 residues pruned to eliminate duplicates 6 1.636 1.323 0.225 0.277 0.600 0.400 CB 0.969 ? Z: 12 11.681 1.581 0.466 0.816 0.909 0.818 CB 1.270 Z: 9 4.401 1.467 0.394 0.340 0.875 0.500 CB 1.035 Z: 6 5.381 1.682 0.661 0.662 1.000 0.800 CB 0.741 Z: 13 15.516 1.590 0.715 0.823 0.917 0.833 CB 1.355 13 residues pruned to eliminate duplicates Z: 14 15.623 1.771 0.537 0.836 1.000 0.923 CB 1.192 15 residues pruned to eliminate duplicates Z: 9 5.718 1.801 0.362 0.280 0.875 0.625 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 2.113 1.463 0.542 0.777 1.000 0.400 CB 0.328 Z: 11 6.714 1.707 0.544 0.310 0.900 0.600 CB 1.105 10 residues pruned to eliminate duplicates Z: 9 2.727 1.540 0.436 0.360 0.500 0.500 O 1.014 9 residues pruned to eliminate duplicates Z: 7 7.759 1.537 0.660 0.563 1.000 0.833 CB 1.168 Z: 8 5.260 1.701 0.456 0.471 0.857 0.714 CB 0.964 7 residues pruned to eliminate duplicates Z: 7 2.781 1.516 0.117 0.402 0.667 0.333 CB 1.116 Z: 16 7.158 1.521 0.489 0.525 0.867 0.333 CB 0.918 15 residues pruned to eliminate duplicates Z: 20 10.229 1.685 0.542 0.441 0.895 0.526 CB 1.074 15 residues pruned to eliminate duplicates Z: 9 8.981 1.630 0.559 0.858 1.000 0.750 CB 0.920 Z: 12 7.486 1.684 0.242 0.502 0.818 0.545 CB 1.317 Z: 6 3.700 1.605 0.228 0.494 0.800 0.600 CB 1.055 Z: 10 5.593 1.453 0.662 0.355 0.778 0.333 N 1.160 Z: 12 3.831 1.546 0.225 0.383 0.727 0.364 CB 0.950 7 residues pruned to eliminate duplicates Z: 25 9.325 1.647 0.496 0.319 0.750 0.375 CB 1.257 Z: 7 4.071 1.582 0.600 0.302 0.833 0.333 CB 0.983 Z: 11 9.115 1.830 0.649 0.420 0.900 0.800 CB 1.154 11 residues pruned to eliminate duplicates Z: 18 12.387 1.727 0.428 0.818 0.941 0.412 CB 0.982 18 residues pruned to eliminate duplicates Z: 9 12.858 1.938 0.661 0.618 0.875 0.750 CB 1.443 11 residues pruned to eliminate duplicates Z: 15 25.706 1.895 0.781 0.886 1.000 0.786 CB 1.469 15 residues pruned to eliminate duplicates Z: 11 13.308 1.759 0.449 0.924 1.000 1.000 CB 1.160 11 residues pruned to eliminate duplicates Z: 13 21.641 1.962 1.357 0.885 0.750 0.250 CB 1.300 13 residues pruned to eliminate duplicates Z: 6 5.537 1.700 0.445 0.844 1.000 0.800 CB 0.750 Z: 8 4.971 1.642 0.172 0.565 0.857 0.714 CB 1.070 7 1.478 1.557 0.044 0.083 0.500 0.500 O 1.272 ? Z: 14 6.565 1.605 0.496 0.441 0.769 0.462 N 1.048 10 residues pruned to eliminate duplicates Z: 6 2.559 1.656 -0.094 0.379 1.000 0.600 CB 0.868 6 residues pruned to eliminate duplicates Z: 10 18.735 1.814 0.618 0.851 1.000 0.667 O 1.574 10 residues pruned to eliminate duplicates Z: 6 4.504 1.485 0.570 0.489 0.800 0.800 CB 1.092 Z: 7 3.630 1.466 0.901 0.540 1.000 0.667 N 0.511 Z: 13 13.364 1.577 0.759 0.848 0.917 0.750 CB 1.126 17 residues pruned to eliminate duplicates Z: 13 6.398 1.710 0.218 0.314 0.917 0.667 CB 1.188 Z: 10 14.366 1.639 0.718 0.822 1.000 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 9 12.290 1.963 0.637 0.815 1.000 0.750 CB 1.028 9 residues pruned to eliminate duplicates Z: 8 9.384 1.698 0.445 0.894 1.000 1.000 CB 1.037 8 residues pruned to eliminate duplicates Z: 11 5.791 1.530 0.580 0.195 0.900 0.400 CB 1.210 5 residues pruned to eliminate duplicates 6 0.894 1.283 0.228 0.285 0.600 0.600 CB 0.538 ? Z: 14 8.414 1.672 0.428 0.448 0.769 0.462 CB 1.340 24 residues pruned to eliminate duplicates Z: 8 2.978 1.505 0.349 0.320 0.714 0.571 N 0.946 Z: 12 10.977 1.492 0.441 0.904 1.000 1.000 CB 1.097 12 residues pruned to eliminate duplicates Z: 10 2.335 1.301 0.346 0.227 0.778 0.444 CB 0.786 Z: 9 13.164 1.757 0.938 0.871 1.000 0.750 CB 0.997 Z: 8 4.055 1.508 0.497 0.484 0.714 0.429 CB 0.965 Z: 13 12.141 1.603 0.485 0.783 0.917 0.667 CB 1.252 12 residues pruned to eliminate duplicates Z: 22 17.947 1.767 0.710 0.514 0.905 0.762 N 1.412 22 residues pruned to eliminate duplicates Z: 8 8.436 1.692 0.475 0.805 1.000 0.857 CB 0.978 Z: 7 6.397 1.407 0.347 0.890 1.000 1.000 CB 0.991 Z: 11 7.060 1.555 0.591 0.417 0.800 0.500 CB 1.230 Z: 6 2.379 1.671 0.759 0.870 1.000 0.800 CB 0.264 Z: 13 14.145 1.795 1.161 0.842 0.833 0.667 CB 0.941 15 residues pruned to eliminate duplicates Z: 9 9.404 1.619 0.705 0.889 1.000 0.625 CB 0.867 9 residues pruned to eliminate duplicates Z: 11 15.263 1.635 0.724 0.885 1.000 0.900 CB 1.236 11 residues pruned to eliminate duplicates Z: 10 12.682 1.651 0.628 0.811 1.000 0.667 CB 1.199 10 residues pruned to eliminate duplicates 6 1.549 1.652 0.410 0.864 1.000 0.600 CB 0.218 ? Z: 10 18.056 1.940 0.720 0.827 0.889 0.778 CB 1.529 12 residues pruned to eliminate duplicates Z: 6 2.491 1.588 -0.080 0.252 0.800 0.400 CB 1.267 Z: 8 6.243 1.573 0.493 0.440 0.857 0.571 CB 1.246 Z: 17 14.013 1.661 0.609 0.867 0.938 0.875 CB 1.023 17 residues pruned to eliminate duplicates 6 1.335 1.453 0.557 0.284 0.800 0.400 CB 0.421 ? Z: 7 2.999 1.610 0.654 0.825 0.833 0.833 CB 0.416 Z: 7 4.357 1.284 0.623 0.790 0.833 0.667 CB 0.794 Z: 10 8.753 1.657 0.494 0.475 0.889 0.556 O 1.360 Z: 10 15.532 1.829 0.758 0.910 1.000 0.889 CB 1.142 10 residues pruned to eliminate duplicates Z: 8 6.923 1.574 0.409 0.654 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 20 28.977 1.870 0.717 0.866 1.000 0.789 CB 1.516 20 residues pruned to eliminate duplicates Z: 11 9.704 1.702 0.308 0.685 0.800 0.500 O 1.455 11 residues pruned to eliminate duplicates Z: 7 3.350 1.476 0.292 0.412 0.833 0.500 N 0.944 Z: 12 8.784 1.571 0.644 0.549 0.818 0.364 CB 1.194 11 residues pruned to eliminate duplicates Z: 20 23.100 1.769 1.097 0.855 0.895 0.526 CB 1.178 20 residues pruned to eliminate duplicates Z: 6 4.721 1.828 0.106 0.494 0.800 0.600 CB 1.313 6 residues pruned to eliminate duplicates Z: 11 12.593 1.586 0.678 0.886 0.900 0.700 CB 1.199 10 residues pruned to eliminate duplicates Z: 6 6.383 1.526 0.737 0.877 1.000 0.800 CB 0.782 Z: 19 8.331 1.678 0.429 0.451 0.778 0.611 CB 1.107 19 residues pruned to eliminate duplicates Z: 11 9.055 1.807 0.546 0.433 1.000 0.600 CB 1.099 23 residues pruned to eliminate duplicates Z: 7 3.517 1.572 0.623 0.829 1.000 0.833 CB 0.423 6 residues pruned to eliminate duplicates Z: 8 8.179 1.713 0.227 0.876 1.000 0.857 CB 1.069 8 residues pruned to eliminate duplicates Z: 6 5.887 1.347 0.701 0.743 0.800 0.600 N 1.155 Z: 18 17.233 1.721 0.587 0.869 1.000 0.765 CB 1.118 18 residues pruned to eliminate duplicates Z: 6 3.040 1.509 0.228 0.477 0.800 0.400 CB 0.939 6 residues pruned to eliminate duplicates Z: 10 11.514 1.576 0.532 0.904 1.000 0.667 CB 1.132 Z: 11 2.612 1.413 0.337 0.243 0.600 0.400 N 0.980 Z: 12 7.810 1.451 0.271 0.842 0.909 0.727 CB 1.047 Z: 8 5.079 1.620 0.597 0.370 0.714 0.429 N 1.194 8 residues pruned to eliminate duplicates Z: 10 9.144 1.733 0.833 0.465 0.889 0.667 CB 1.119 6 residues pruned to eliminate duplicates Z: 11 10.625 1.779 0.350 0.850 0.900 0.900 CB 1.151 11 residues pruned to eliminate duplicates Z: 7 2.609 1.450 0.402 0.382 0.667 0.500 CB 0.891 Z: 11 9.928 1.567 0.767 0.685 0.800 0.400 CB 1.196 11 residues pruned to eliminate duplicates Z: 16 16.558 1.781 0.787 0.527 0.867 0.733 N 1.508 14 residues pruned to eliminate duplicates Z: 13 10.293 1.488 0.782 0.818 1.000 0.750 CB 0.850 13 residues pruned to eliminate duplicates Z: 7 5.596 1.424 0.494 0.772 0.833 0.833 CB 1.013 7 residues pruned to eliminate duplicates Z: 16 6.228 1.593 0.479 0.399 0.800 0.467 CB 0.949 16 residues pruned to eliminate duplicates Z: 9 2.611 1.168 0.412 0.317 0.750 0.750 N 0.913 Z: 8 3.135 1.305 0.589 0.287 0.714 0.429 N 1.016 Z: 7 4.749 1.693 0.425 0.411 0.833 0.500 CB 1.059 Z: 12 16.327 1.665 0.787 0.916 1.000 0.727 CB 1.169 12 residues pruned to eliminate duplicates Z: 10 4.880 1.478 0.248 0.432 0.889 0.556 O 1.065 Z: 17 15.108 1.766 0.483 0.871 0.875 0.500 CB 1.202 17 residues pruned to eliminate duplicates Z: 6 11.127 1.811 0.723 0.788 1.000 0.800 CB 1.239 6 residues pruned to eliminate duplicates Z: 10 8.579 1.431 0.810 0.632 0.889 0.556 CB 1.098 10 residues pruned to eliminate duplicates Z: 6 5.259 1.506 0.762 0.857 1.000 1.000 CB 0.653 6 residues pruned to eliminate duplicates Z: 12 17.126 1.641 0.922 0.857 1.000 0.636 CB 1.206 13 residues pruned to eliminate duplicates Z: 9 8.676 1.820 0.690 0.310 1.000 0.625 CB 1.231 9 residues pruned to eliminate duplicates Z: 13 6.459 1.454 0.411 0.650 0.833 0.417 CB 0.948 13 residues pruned to eliminate duplicates Z: 8 5.782 1.461 0.659 0.710 0.857 0.857 CB 0.869 8 residues pruned to eliminate duplicates Z: 7 3.411 1.168 0.776 0.523 0.667 0.333 O 0.985 Z: 10 3.013 1.450 0.244 0.292 0.667 0.222 CB 1.056 Z: 15 12.654 1.785 0.568 0.504 1.000 0.643 CB 1.203 15 residues pruned to eliminate duplicates Z: 11 3.615 1.477 0.119 0.338 1.000 0.600 CB 0.825 11 residues pruned to eliminate duplicates Z: 8 4.354 1.686 0.308 0.207 0.857 0.429 CB 1.232 8 residues pruned to eliminate duplicates Z: 21 10.934 1.581 0.370 0.455 0.900 0.500 CB 1.313 18 residues pruned to eliminate duplicates Z: 12 9.415 1.696 0.457 0.600 0.909 0.545 CB 1.148 11 residues pruned to eliminate duplicates Z: 20 6.132 1.632 0.332 0.324 0.842 0.737 CB 0.933 20 residues pruned to eliminate duplicates Z: 9 7.234 1.639 0.661 0.845 1.000 0.875 CB 0.698 8 residues pruned to eliminate duplicates 6 1.753 1.380 0.416 0.187 0.600 0.400 CB 0.973 ? Z: 9 4.219 1.597 0.296 0.420 0.750 0.375 CB 1.045 9 residues pruned to eliminate duplicates Z: 14 10.859 1.545 0.559 0.779 0.846 0.462 CB 1.155 14 residues pruned to eliminate duplicates Z: 8 4.312 1.739 0.421 0.576 0.857 0.429 CB 0.715 6 residues pruned to eliminate duplicates Z: 9 3.277 1.415 0.718 0.443 0.750 0.250 N 0.674 Z: 7 2.407 1.377 0.142 0.206 1.000 0.167 CB 0.886 Z: 7 4.219 1.671 0.012 0.569 0.833 0.500 CB 1.143 7 residues pruned to eliminate duplicates Z: 12 10.340 1.563 0.343 0.888 1.000 0.727 CB 1.070 12 residues pruned to eliminate duplicates Z: 7 2.286 1.315 0.795 0.557 0.667 0.500 CB 0.561 Z: 17 10.449 1.531 0.487 0.745 0.938 0.688 CB 0.983 17 residues pruned to eliminate duplicates Z: 20 11.861 1.729 0.768 0.472 0.789 0.421 CB 1.160 12 residues pruned to eliminate duplicates Z: 10 2.749 1.439 0.342 0.297 1.000 0.444 N 0.595 Z: 6 5.388 1.493 0.619 0.833 1.000 1.000 CB 0.748 6 residues pruned to eliminate duplicates Z: 12 9.091 1.665 0.717 0.649 0.727 0.545 N 1.148 12 residues pruned to eliminate duplicates Z: 8 4.414 1.399 0.722 0.379 0.857 0.429 CB 0.919 7 1.843 1.310 0.669 0.262 0.500 0.500 N 0.903 ? Z: 7 10.424 1.628 1.016 0.602 1.000 0.833 CB 1.176 12 residues pruned to eliminate duplicates 7 1.393 1.074 1.242 0.248 0.500 0.167 N 0.631 ? Z: 8 9.840 1.641 0.548 0.763 1.000 0.714 CB 1.160 8 residues pruned to eliminate duplicates Z: 17 15.877 1.812 0.507 0.827 0.938 0.562 CB 1.169 17 residues pruned to eliminate duplicates Z: 6 2.429 1.395 0.535 0.475 0.600 0.400 O 0.867 Z: 7 6.745 1.470 0.654 0.795 1.000 0.833 CB 0.875 5 residues pruned to eliminate duplicates Z: 16 5.630 1.439 0.515 0.378 0.800 0.333 CB 0.949 16 residues pruned to eliminate duplicates Z: 24 14.577 1.812 0.611 0.386 0.913 0.565 CB 1.287 23 residues pruned to eliminate duplicates Z: 13 12.067 1.840 0.358 0.624 0.917 0.667 CB 1.354 13 residues pruned to eliminate duplicates Z: 8 3.744 1.152 0.644 0.606 0.857 0.714 CB 0.788 Z: 11 5.814 1.571 0.175 0.484 0.900 0.600 CB 1.125 9 residues pruned to eliminate duplicates Z: 8 5.405 1.519 0.713 0.396 0.857 0.714 N 1.022 Z: 8 10.727 1.752 0.814 0.502 1.000 0.429 CB 1.273 8 residues pruned to eliminate duplicates Z: 6 2.467 1.285 -0.089 0.716 0.800 0.800 N 0.970 Using tripeptides from previous cycle as seeds Z: 13 15.265 1.619 0.534 0.879 0.917 0.917 CA 1.404 13 residues pruned to eliminate duplicates Z: 11 17.946 1.713 0.674 0.872 1.000 0.800 CA 1.443 12 residues pruned to eliminate duplicates Z: 12 20.241 1.768 0.718 0.889 1.000 0.818 CB 1.447 11 residues pruned to eliminate duplicates Z: 13 16.580 1.586 0.692 0.887 1.000 0.833 CB 1.285 13 residues pruned to eliminate duplicates Z: 14 16.727 1.696 0.760 0.767 0.923 0.846 CB 1.329 14 residues pruned to eliminate duplicates Z: 13 14.637 1.676 0.651 0.854 0.917 0.667 CB 1.230 13 residues pruned to eliminate duplicates Z: 15 16.229 1.702 0.624 0.723 0.929 0.786 CB 1.382 15 residues pruned to eliminate duplicates Z: 13 16.573 1.536 0.740 0.875 1.000 0.833 CB 1.302 13 residues pruned to eliminate duplicates Z: 13 15.731 1.743 0.525 0.852 0.917 0.833 CB 1.378 13 residues pruned to eliminate duplicates Z: 13 18.336 1.731 0.933 0.809 0.833 0.667 CB 1.451 13 residues pruned to eliminate duplicates Z: 14 18.644 1.966 0.364 0.837 1.000 0.923 CB 1.442 14 residues pruned to eliminate duplicates Z: 16 12.115 1.830 0.452 0.524 0.867 0.600 CB 1.325 16 residues pruned to eliminate duplicates Z: 16 15.418 1.790 0.683 0.486 0.933 0.667 CB 1.436 16 residues pruned to eliminate duplicates Z: 12 18.511 1.949 0.712 0.633 0.909 0.727 N 1.625 12 residues pruned to eliminate duplicates Z: 18 22.805 1.944 0.555 0.736 1.000 0.824 CB 1.481 18 residues pruned to eliminate duplicates Z: 20 24.570 1.876 0.679 0.648 1.000 0.684 CB 1.558 20 residues pruned to eliminate duplicates Z: 18 29.720 1.863 0.819 0.896 1.000 0.882 CB 1.524 18 residues pruned to eliminate duplicates Z: 27 15.274 1.723 0.722 0.424 0.846 0.538 CB 1.291 41 residues pruned to eliminate duplicates Z: 17 22.085 1.821 0.787 0.837 1.000 0.812 CB 1.269 17 residues pruned to eliminate duplicates Z: 19 23.107 1.886 0.810 0.695 0.944 0.667 CB 1.415 19 residues pruned to eliminate duplicates Z: 25 20.431 1.844 0.608 0.513 0.958 0.708 CB 1.449 25 residues pruned to eliminate duplicates Z: 44 30.854 1.860 0.631 0.661 0.953 0.767 CB 1.401 50 residues pruned to eliminate duplicates Z: 21 24.501 1.820 0.760 0.806 0.900 0.700 CB 1.455 21 residues pruned to eliminate duplicates Z: 22 30.740 1.860 1.058 0.769 1.000 0.667 CB 1.381 22 residues pruned to eliminate duplicates Z: 24 28.955 1.809 1.106 0.674 1.000 0.652 CB 1.351 24 residues pruned to eliminate duplicates Z: 26 23.703 1.781 0.969 0.683 0.920 0.600 CB 1.241 26 residues pruned to eliminate duplicates Z: 23 22.422 1.832 0.854 0.723 0.955 0.500 CB 1.206 23 residues pruned to eliminate duplicates Z: 13 7.185 1.627 0.673 0.475 0.917 0.583 CB 0.853 17 residues pruned to eliminate duplicates Z: 7 4.216 1.474 0.765 0.339 0.833 0.500 CB 0.946 Z: 6 3.460 1.105 0.786 0.740 1.000 0.400 O 0.632 Z: 10 12.754 1.648 0.382 0.922 1.000 1.000 CB 1.313 10 residues pruned to eliminate duplicates Z: 13 12.784 1.608 0.410 0.727 1.000 0.750 N 1.327 13 residues pruned to eliminate duplicates Z: 13 13.514 1.625 0.420 0.846 1.000 0.750 CB 1.256 13 residues pruned to eliminate duplicates Z: 20 9.469 1.569 0.471 0.539 0.789 0.526 CB 1.148 20 residues pruned to eliminate duplicates Z: 14 14.544 1.643 0.470 0.754 1.000 0.769 CB 1.332 14 residues pruned to eliminate duplicates Z: 14 13.251 1.657 0.400 0.807 0.923 0.846 CB 1.312 14 residues pruned to eliminate duplicates Z: 12 12.568 1.659 0.590 0.741 0.909 0.727 CB 1.274 12 residues pruned to eliminate duplicates Z: 15 12.536 1.644 0.485 0.771 0.786 0.286 N 1.374 15 residues pruned to eliminate duplicates Z: 24 11.653 1.539 0.406 0.634 0.783 0.435 O 1.265 24 residues pruned to eliminate duplicates Z: 16 14.771 1.646 0.661 0.671 0.867 0.400 CB 1.375 16 residues pruned to eliminate duplicates Z: 17 11.847 1.613 0.491 0.612 0.875 0.500 CB 1.265 17 residues pruned to eliminate duplicates Z: 15 5.763 1.426 0.525 0.390 0.714 0.214 N 1.114 15 residues pruned to eliminate duplicates Z: 21 15.019 1.626 0.611 0.630 0.850 0.450 CB 1.335 15 residues pruned to eliminate duplicates Z: 16 13.683 1.558 0.573 0.766 0.867 0.533 O 1.314 16 residues pruned to eliminate duplicates Z: 19 13.599 1.558 0.462 0.757 0.889 0.389 CB 1.259 19 residues pruned to eliminate duplicates Z: 8 7.231 1.828 0.803 0.747 1.000 0.714 CB 0.665 6 residues pruned to eliminate duplicates Z: 15 12.053 1.664 0.963 0.707 0.929 0.786 CB 0.880 10 residues pruned to eliminate duplicates Z: 10 7.638 1.658 0.610 0.848 0.778 0.778 CB 0.910 Z: 7 5.064 1.671 0.344 0.827 0.833 0.667 CB 0.833 7 residues pruned to eliminate duplicates Z: 19 14.942 1.900 0.634 0.709 0.889 0.722 CB 1.056 29 residues pruned to eliminate duplicates Z: 22 15.892 1.893 0.540 0.740 0.857 0.714 CB 1.120 22 residues pruned to eliminate duplicates Z: 15 10.848 1.690 0.820 0.708 0.857 0.500 CB 0.911 15 residues pruned to eliminate duplicates Z: 22 6.335 1.643 0.530 0.439 0.667 0.381 CB 0.878 22 residues pruned to eliminate duplicates Z: 27 16.558 1.836 0.697 0.625 0.808 0.654 CB 1.147 27 residues pruned to eliminate duplicates Z: 17 9.023 1.717 0.384 0.694 0.875 0.562 CB 0.908 17 residues pruned to eliminate duplicates Z: 21 13.091 1.803 0.589 0.767 0.800 0.550 CB 1.008 21 residues pruned to eliminate duplicates Z: 27 14.521 1.773 0.751 0.653 0.846 0.538 CB 0.940 27 residues pruned to eliminate duplicates Z: 28 17.945 1.821 0.642 0.665 0.889 0.704 CB 1.115 28 residues pruned to eliminate duplicates Z: 28 16.357 1.818 0.651 0.720 0.852 0.741 CB 1.009 28 residues pruned to eliminate duplicates Z: 22 15.090 1.888 0.765 0.688 0.810 0.762 CB 1.028 22 residues pruned to eliminate duplicates Z: 48 24.178 1.809 0.791 0.562 0.872 0.511 CB 1.174 54 residues pruned to eliminate duplicates Z: 11 15.933 1.916 0.845 0.798 0.900 0.600 CB 1.220 11 residues pruned to eliminate duplicates Z: 16 15.439 1.815 0.880 0.594 0.867 0.733 CB 1.232 16 residues pruned to eliminate duplicates Z: 28 17.362 1.786 0.821 0.613 0.852 0.481 CB 1.084 28 residues pruned to eliminate duplicates Z: 25 14.029 1.822 0.694 0.600 0.875 0.583 CB 0.964 25 residues pruned to eliminate duplicates Z: 35 18.615 1.872 0.629 0.526 0.882 0.588 CB 1.156 43 residues pruned to eliminate duplicates Z: 6 4.216 1.519 0.420 0.346 0.800 0.000 O 1.291 Z: 6 3.568 1.395 0.608 0.307 0.800 0.200 CA 1.102 6 residues pruned to eliminate duplicates 7 1.867 1.671 0.646 0.299 0.333 0.167 N 1.040 ? Z: 6 3.140 1.690 0.006 0.534 0.800 0.400 CB 0.999 Z: 6 4.748 1.602 0.249 0.551 0.800 0.400 N 1.263 13 residues pruned to eliminate duplicates Z: 9 4.327 1.589 0.150 0.411 0.750 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 11 5.914 1.711 0.333 0.336 0.900 0.300 CB 1.090 10 residues pruned to eliminate duplicates Z: 7 3.640 1.430 0.305 0.525 0.667 0.500 O 1.165 7 residues pruned to eliminate duplicates Z: 16 5.878 1.718 0.312 0.338 0.733 0.267 CB 1.095 16 residues pruned to eliminate duplicates Z: 12 4.756 1.692 0.264 0.384 0.545 0.091 CB 1.391 12 residues pruned to eliminate duplicates Z: 13 5.544 1.596 0.435 0.302 0.750 0.167 N 1.161 13 residues pruned to eliminate duplicates Z: 12 6.514 1.665 0.439 0.325 0.818 0.273 N 1.214 12 residues pruned to eliminate duplicates Z: 15 8.400 1.751 0.385 0.321 0.857 0.286 N 1.316 15 residues pruned to eliminate duplicates Z: 21 9.319 1.641 0.678 0.343 0.800 0.400 CB 1.121 21 residues pruned to eliminate duplicates Z: 20 7.908 1.653 0.434 0.264 0.789 0.211 CB 1.268 20 residues pruned to eliminate duplicates Z: 24 9.478 1.703 0.592 0.291 0.783 0.522 CB 1.178 30 residues pruned to eliminate duplicates Z: 6 5.470 1.325 0.867 0.515 1.000 0.800 N 0.975 3 residues pruned to eliminate duplicates Z: 6 3.081 1.550 -0.053 0.410 1.000 1.000 CA 1.032 6 residues pruned to eliminate duplicates Z: 15 6.452 1.684 0.316 0.419 0.857 0.643 CB 0.988 15 residues pruned to eliminate duplicates Z: 13 7.470 1.726 0.204 0.351 0.833 0.667 CB 1.462 13 residues pruned to eliminate duplicates Z: 21 11.567 1.731 0.321 0.514 0.950 0.600 CB 1.174 21 residues pruned to eliminate duplicates Z: 21 8.957 1.747 0.325 0.428 0.800 0.650 CB 1.166 21 residues pruned to eliminate duplicates Z: 14 9.742 1.781 0.175 0.540 0.846 0.692 CB 1.467 14 residues pruned to eliminate duplicates Z: 24 10.708 1.653 0.303 0.433 0.826 0.522 N 1.346 24 residues pruned to eliminate duplicates Z: 19 10.112 1.784 0.136 0.509 0.944 0.778 CB 1.235 19 residues pruned to eliminate duplicates Z: 26 12.677 1.705 0.469 0.397 0.880 0.600 CB 1.283 23 residues pruned to eliminate duplicates Z: 13 12.363 1.595 0.399 0.894 1.000 0.917 CB 1.147 13 residues pruned to eliminate duplicates Z: 27 10.828 1.710 0.284 0.521 0.808 0.731 CB 1.173 27 residues pruned to eliminate duplicates Z: 27 11.720 1.713 0.317 0.500 0.885 0.423 CB 1.152 27 residues pruned to eliminate duplicates Z: 24 10.169 1.653 0.450 0.472 0.826 0.435 CB 1.102 24 residues pruned to eliminate duplicates Z: 28 9.420 1.647 0.275 0.405 0.815 0.519 CB 1.171 28 residues pruned to eliminate duplicates Z: 7 2.296 1.777 0.265 0.587 0.667 0.667 CB 0.576 7 residues pruned to eliminate duplicates Z: 6 4.415 1.738 0.310 0.734 0.800 0.800 CB 0.878 Z: 6 4.555 1.690 0.395 0.277 1.000 0.400 CB 1.112 6 residues pruned to eliminate duplicates Z: 8 2.957 1.773 0.287 0.474 0.714 0.286 CB 0.704 8 residues pruned to eliminate duplicates Z: 11 6.658 1.476 0.214 0.708 1.000 0.400 CB 0.973 11 residues pruned to eliminate duplicates Z: 10 4.488 1.414 0.581 0.384 0.778 0.444 N 0.974 10 residues pruned to eliminate duplicates Z: 10 6.750 1.461 0.754 0.501 0.889 0.556 CB 0.987 9 residues pruned to eliminate duplicates Z: 9 4.918 1.448 0.220 0.835 0.875 0.625 CB 0.843 9 residues pruned to eliminate duplicates Z: 9 4.306 1.515 0.247 0.663 0.750 0.375 CB 0.924 9 residues pruned to eliminate duplicates Z: 9 4.003 1.463 0.424 0.858 0.750 0.500 CB 0.667 9 residues pruned to eliminate duplicates Z: 9 4.902 1.451 0.476 0.751 0.875 0.625 CB 0.740 9 residues pruned to eliminate duplicates Z: 8 4.412 1.503 0.439 0.550 1.000 0.286 CB 0.734 Z: 10 4.286 1.390 0.298 0.773 0.889 0.444 CB 0.699 9 residues pruned to eliminate duplicates Z: 7 2.088 1.237 1.040 0.289 0.833 0.667 N 0.513 Z: 16 30.152 1.979 0.987 0.809 1.000 0.867 CA 1.512 23 residues pruned to eliminate duplicates Z: 21 25.803 1.975 0.837 0.669 0.850 0.600 CB 1.601 21 residues pruned to eliminate duplicates Z: 48 23.055 1.849 0.681 0.612 0.830 0.553 CB 1.173 48 residues pruned to eliminate duplicates Z: 29 23.978 1.863 0.803 0.584 0.893 0.571 CB 1.395 29 residues pruned to eliminate duplicates Z: 22 25.533 1.925 0.900 0.636 0.857 0.429 CB 1.565 22 residues pruned to eliminate duplicates Z: 26 20.490 1.858 0.827 0.510 0.800 0.360 CB 1.494 26 residues pruned to eliminate duplicates Z: 29 24.520 1.877 0.906 0.630 0.857 0.500 CB 1.337 29 residues pruned to eliminate duplicates Z: 24 31.616 1.916 1.166 0.618 0.913 0.609 N 1.556 24 residues pruned to eliminate duplicates Z: 26 24.743 1.858 1.035 0.613 0.840 0.320 CB 1.400 26 residues pruned to eliminate duplicates Z: 19 29.735 1.930 1.219 0.649 0.889 0.278 CB 1.602 19 residues pruned to eliminate duplicates Z: 25 21.321 1.874 1.042 0.531 0.833 0.292 CB 1.323 25 residues pruned to eliminate duplicates Z: 44 28.786 1.790 0.974 0.610 0.930 0.442 CB 1.203 44 residues pruned to eliminate duplicates Z: 7 10.989 1.671 1.023 0.610 0.833 0.667 N 1.434 Z: 15 23.952 1.897 1.055 0.883 0.857 0.571 CB 1.385 22 residues pruned to eliminate duplicates Z: 15 17.488 1.831 0.577 0.917 1.000 0.857 CB 1.143 15 residues pruned to eliminate duplicates Z: 18 15.140 1.841 0.375 0.765 1.000 0.941 CB 1.147 18 residues pruned to eliminate duplicates Z: 13 4.061 1.604 0.271 0.421 1.000 0.667 CB 0.624 9 residues pruned to eliminate duplicates Z: 16 14.224 1.824 0.457 0.895 1.000 0.800 CB 0.990 16 residues pruned to eliminate duplicates Z: 18 10.991 1.837 0.527 0.730 1.000 0.588 CB 0.773 18 residues pruned to eliminate duplicates Z: 20 10.311 1.770 0.524 0.671 0.947 0.684 CB 0.790 20 residues pruned to eliminate duplicates Z: 18 16.840 1.850 0.577 0.767 1.000 0.647 CB 1.105 18 residues pruned to eliminate duplicates Z: 20 14.336 1.785 0.581 0.697 0.947 0.684 CB 1.028 21 residues pruned to eliminate duplicates Z: 18 13.679 1.763 0.398 0.857 1.000 0.529 CB 0.992 17 residues pruned to eliminate duplicates Z: 17 16.190 1.804 0.535 0.850 0.938 0.625 CB 1.154 17 residues pruned to eliminate duplicates Z: 19 14.354 1.838 0.671 0.713 0.944 0.667 CB 0.962 19 residues pruned to eliminate duplicates Z: 7 9.359 1.864 0.648 0.861 0.833 0.833 CB 1.097 7 residues pruned to eliminate duplicates Z: 18 13.752 1.847 0.464 0.722 0.941 0.706 CB 1.073 18 residues pruned to eliminate duplicates Z: 19 16.193 1.805 0.608 0.808 1.000 0.889 CB 1.006 19 residues pruned to eliminate duplicates Z: 19 13.842 1.816 0.389 0.795 1.000 0.722 CB 0.998 19 residues pruned to eliminate duplicates Z: 14 3.604 1.450 0.238 0.225 0.769 0.154 CB 0.997 Z: 15 9.712 1.524 0.487 0.730 0.929 0.643 CB 1.003 11 residues pruned to eliminate duplicates Z: 11 12.313 1.604 0.463 0.894 1.000 1.000 CB 1.190 26 residues pruned to eliminate duplicates Z: 11 9.425 1.604 0.280 0.841 0.900 0.800 CB 1.203 11 residues pruned to eliminate duplicates Z: 15 10.965 1.614 0.280 0.667 1.000 0.786 CB 1.215 15 residues pruned to eliminate duplicates Z: 8 11.676 1.586 0.793 0.790 1.000 0.571 O 1.203 9 residues pruned to eliminate duplicates Z: 12 11.858 1.571 0.605 0.852 1.000 0.727 CB 1.049 10 residues pruned to eliminate duplicates Z: 10 11.635 1.591 0.976 0.828 0.889 0.667 CB 1.045 10 residues pruned to eliminate duplicates Z: 10 9.911 1.623 0.787 0.751 0.778 0.667 CB 1.171 10 residues pruned to eliminate duplicates Z: 13 8.345 1.565 0.904 0.775 0.750 0.417 CB 0.845 14 residues pruned to eliminate duplicates Z: 9 6.947 1.521 0.802 0.795 0.625 0.250 CB 1.108 9 residues pruned to eliminate duplicates Z: 8 3.919 1.214 0.381 0.739 1.000 0.571 CB 0.713 5 residues pruned to eliminate duplicates Z: 6 2.248 1.166 0.127 0.748 0.800 0.400 CB 0.766 6 residues pruned to eliminate duplicates Z: 11 16.746 1.860 0.443 0.849 1.000 0.800 CB 1.463 11 residues pruned to eliminate duplicates Z: 13 16.504 1.784 0.656 0.722 0.917 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 19 11.761 1.846 0.332 0.641 0.778 0.611 CB 1.271 19 residues pruned to eliminate duplicates Z: 13 11.662 1.778 0.353 0.751 0.833 0.667 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 14.607 1.804 0.587 0.716 0.917 0.750 CB 1.322 13 residues pruned to eliminate duplicates Z: 14 14.028 1.765 0.430 0.770 0.923 0.538 CB 1.316 14 residues pruned to eliminate duplicates Z: 13 14.947 1.789 0.462 0.753 0.917 0.750 CB 1.436 13 residues pruned to eliminate duplicates Z: 12 15.903 1.776 0.546 0.761 1.000 0.455 CB 1.385 12 residues pruned to eliminate duplicates Z: 11 16.810 1.857 0.849 0.728 0.900 0.600 CB 1.401 11 residues pruned to eliminate duplicates Z: 14 21.473 1.732 0.774 0.844 1.000 0.846 CB 1.441 12 residues pruned to eliminate duplicates Z: 7 3.824 1.611 -0.114 0.797 0.833 0.833 CB 1.012 7 residues pruned to eliminate duplicates Z: 19 7.054 1.431 0.410 0.585 0.944 0.500 CB 0.804 13 residues pruned to eliminate duplicates Z: 7 5.299 1.670 -0.014 0.802 1.000 0.667 CB 1.009 7 residues pruned to eliminate duplicates Z: 30 15.437 1.590 0.671 0.641 0.897 0.552 CB 1.055 35 residues pruned to eliminate duplicates Z: 9 10.325 1.645 0.643 0.825 1.000 0.625 CB 1.020 9 residues pruned to eliminate duplicates Z: 14 7.816 1.579 0.539 0.591 0.923 0.615 CB 0.885 14 residues pruned to eliminate duplicates 6 1.966 1.496 0.640 0.114 0.600 0.400 N 0.972 ? Z: 6 2.886 1.487 0.374 0.415 0.600 0.600 N 1.150 4 residues pruned to eliminate duplicates Z: 7 3.148 1.339 0.350 0.522 0.667 0.500 CB 1.044 Z: 6 3.005 1.389 0.412 0.549 0.600 0.200 CB 1.089 6 residues pruned to eliminate duplicates Z: 6 3.461 1.307 0.198 0.477 1.000 0.800 CB 1.012 6 residues pruned to eliminate duplicates Z: 9 5.478 1.542 0.618 0.788 0.875 0.625 CB 0.688 9 residues pruned to eliminate duplicates Z: 10 6.532 1.649 0.319 0.666 0.889 0.667 CB 0.966 11 residues pruned to eliminate duplicates Z: 8 9.659 1.642 0.795 0.875 1.000 0.857 CB 0.901 12 residues pruned to eliminate duplicates Z: 10 6.303 1.615 0.266 0.856 0.889 0.778 CB 0.853 10 residues pruned to eliminate duplicates Z: 18 9.879 1.720 0.411 0.476 0.882 0.588 CB 1.146 18 residues pruned to eliminate duplicates Z: 15 8.568 1.694 0.496 0.426 0.929 0.571 CB 1.051 15 residues pruned to eliminate duplicates Z: 11 8.871 1.707 0.505 0.699 0.900 0.900 CB 1.012 11 residues pruned to eliminate duplicates Z: 9 9.993 1.681 0.899 0.767 1.000 0.625 CB 0.873 9 residues pruned to eliminate duplicates Z: 22 7.540 1.681 0.308 0.345 0.905 0.619 CB 0.979 22 residues pruned to eliminate duplicates Z: 19 9.352 1.614 0.524 0.392 0.889 0.500 CB 1.130 19 residues pruned to eliminate duplicates Z: 16 7.464 1.676 0.486 0.370 0.867 0.467 CB 1.026 16 residues pruned to eliminate duplicates Z: 12 5.456 1.673 0.504 0.158 0.909 0.364 CB 1.092 12 residues pruned to eliminate duplicates Z: 6 2.114 1.164 0.350 0.234 1.000 0.800 CA 0.820 Z: 17 12.083 1.686 0.624 0.808 0.938 0.688 CB 0.900 15 residues pruned to eliminate duplicates Z: 12 16.760 1.870 0.725 0.870 1.000 1.000 CB 1.144 21 residues pruned to eliminate duplicates Z: 10 20.298 1.901 0.790 0.839 1.000 0.556 N 1.485 10 residues pruned to eliminate duplicates Z: 8 14.798 1.948 0.551 0.833 1.000 0.429 CB 1.390 8 residues pruned to eliminate duplicates Z: 19 10.184 1.781 0.495 0.560 0.722 0.500 CB 1.177 19 residues pruned to eliminate duplicates Z: 30 18.224 1.835 0.559 0.560 0.793 0.655 CB 1.407 44 residues pruned to eliminate duplicates Z: 25 12.818 1.718 0.616 0.439 0.875 0.417 CB 1.146 11 residues pruned to eliminate duplicates Z: 14 16.918 1.792 0.761 0.809 0.923 0.692 CB 1.231 13 residues pruned to eliminate duplicates Z: 13 19.932 1.802 1.037 0.859 1.000 0.833 CB 1.153 14 residues pruned to eliminate duplicates Z: 14 15.862 1.798 0.967 0.853 0.923 0.615 CB 0.996 14 residues pruned to eliminate duplicates Z: 20 12.675 1.704 0.678 0.555 0.842 0.474 CB 1.145 10 residues pruned to eliminate duplicates Z: 11 13.195 1.784 0.569 0.786 1.000 0.900 CB 1.159 11 residues pruned to eliminate duplicates Z: 16 13.476 1.755 0.537 0.724 0.867 0.600 CB 1.216 14 residues pruned to eliminate duplicates Z: 15 12.121 1.711 0.345 0.857 1.000 0.714 CB 1.038 15 residues pruned to eliminate duplicates Z: 16 10.362 1.711 0.386 0.446 0.867 0.600 CB 1.377 16 residues pruned to eliminate duplicates Z: 14 12.507 1.801 0.597 0.650 0.769 0.462 CB 1.363 14 residues pruned to eliminate duplicates Z: 13 10.461 1.782 0.366 0.473 0.917 0.667 CB 1.390 12 residues pruned to eliminate duplicates Z: 17 14.216 1.732 0.375 0.864 0.938 0.812 CB 1.168 17 residues pruned to eliminate duplicates Z: 15 10.437 1.739 0.468 0.647 0.929 0.500 CB 1.026 14 residues pruned to eliminate duplicates Z: 17 13.086 1.638 0.546 0.811 1.000 0.625 CB 0.986 21 residues pruned to eliminate duplicates 7 1.982 1.561 0.731 0.693 0.833 0.333 CB 0.301 ? Z: 15 12.724 1.750 0.373 0.835 1.000 0.571 CB 1.060 15 residues pruned to eliminate duplicates Z: 6 9.411 1.918 0.601 0.755 0.800 0.600 CB 1.365 Z: 13 13.855 1.558 0.679 0.869 1.000 0.583 CB 1.117 19 residues pruned to eliminate duplicates Z: 8 10.178 1.724 0.858 0.631 0.857 0.857 N 1.238 Z: 15 13.520 1.682 0.977 0.868 0.857 0.357 CB 0.927 23 residues pruned to eliminate duplicates Z: 18 9.025 1.676 0.685 0.507 0.765 0.471 CB 1.006 15 residues pruned to eliminate duplicates Z: 15 12.688 1.684 1.059 0.854 0.786 0.429 CB 0.920 15 residues pruned to eliminate duplicates Z: 19 11.580 1.701 0.515 0.634 0.889 0.611 CB 1.051 22 residues pruned to eliminate duplicates Z: 12 14.170 1.682 0.678 0.835 0.909 0.636 CB 1.248 12 residues pruned to eliminate duplicates Z: 10 9.766 1.696 0.406 0.801 1.000 0.667 CB 1.049 10 residues pruned to eliminate duplicates Z: 9 8.096 1.650 0.371 0.733 0.875 0.500 N 1.173 9 residues pruned to eliminate duplicates Z: 13 7.319 1.525 0.443 0.655 0.833 0.500 CB 0.997 13 residues pruned to eliminate duplicates Z: 15 11.066 1.629 0.447 0.690 0.929 0.429 CB 1.135 15 residues pruned to eliminate duplicates Z: 13 9.433 1.606 0.475 0.723 0.833 0.250 CB 1.128 13 residues pruned to eliminate duplicates Z: 18 9.940 1.616 0.508 0.516 0.882 0.471 CB 1.103 18 residues pruned to eliminate duplicates Z: 17 9.063 1.622 0.468 0.646 0.812 0.500 CB 1.022 17 residues pruned to eliminate duplicates Z: 18 11.647 1.599 0.499 0.617 0.941 0.471 CB 1.121 12 residues pruned to eliminate duplicates Z: 8 2.795 1.130 0.566 0.395 1.000 0.429 N 0.667 8 residues pruned to eliminate duplicates Z: 10 6.358 1.590 0.382 0.504 1.000 0.667 CB 0.960 10 residues pruned to eliminate duplicates Z: 12 4.680 1.599 0.325 0.428 0.909 0.545 CB 0.790 12 residues pruned to eliminate duplicates Z: 14 4.087 1.566 0.546 0.285 0.769 0.615 CB 0.776 14 residues pruned to eliminate duplicates Z: 9 2.731 1.569 0.583 0.084 0.750 0.250 CB 0.887 9 residues pruned to eliminate duplicates Z: 7 2.160 1.655 0.465 0.286 0.500 0.000 CB 0.926 7 residues pruned to eliminate duplicates Z: 8 6.183 1.527 0.666 0.781 0.857 0.571 CB 0.837 7 residues pruned to eliminate duplicates Z: 7 5.597 1.522 0.763 0.717 0.833 0.667 CB 0.840 7 residues pruned to eliminate duplicates Z: 8 7.356 1.585 0.790 0.786 0.857 0.571 CB 0.889 7 residues pruned to eliminate duplicates Z: 7 8.031 1.485 0.771 0.849 1.000 1.000 CB 0.924 7 residues pruned to eliminate duplicates Z: 7 5.422 1.476 0.271 0.897 1.000 1.000 CB 0.845 7 residues pruned to eliminate duplicates Z: 6 6.329 1.494 0.738 0.849 1.000 1.000 CB 0.808 6 residues pruned to eliminate duplicates Z: 8 5.775 1.869 0.003 0.374 1.000 0.571 CB 1.332 8 residues pruned to eliminate duplicates Z: 9 5.016 1.812 0.255 0.391 0.750 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 20 10.796 1.808 0.589 0.262 0.895 0.579 CB 1.264 24 residues pruned to eliminate duplicates Z: 8 4.285 1.558 0.639 0.384 0.714 0.571 CB 1.004 8 residues pruned to eliminate duplicates Z: 19 7.192 1.762 0.518 0.316 0.833 0.556 CB 0.932 19 residues pruned to eliminate duplicates Z: 20 10.284 1.795 0.449 0.387 0.895 0.632 CB 1.143 20 residues pruned to eliminate duplicates Z: 14 7.048 1.769 0.463 0.331 0.923 0.692 CB 0.984 14 residues pruned to eliminate duplicates Z: 19 8.142 1.666 0.430 0.364 0.889 0.500 CB 1.049 19 residues pruned to eliminate duplicates Z: 23 9.851 1.726 0.456 0.364 0.909 0.500 CB 1.064 23 residues pruned to eliminate duplicates Z: 15 7.780 1.745 0.327 0.379 0.857 0.500 CB 1.192 15 residues pruned to eliminate duplicates Z: 14 7.723 1.770 0.268 0.391 0.923 0.538 CB 1.160 14 residues pruned to eliminate duplicates Z: 22 9.450 1.716 0.456 0.319 0.905 0.524 CB 1.113 22 residues pruned to eliminate duplicates Z: 10 10.205 1.662 0.547 0.582 1.000 0.667 CB 1.223 9 residues pruned to eliminate duplicates Z: 8 2.996 1.257 0.229 0.275 1.000 0.286 O 0.946 Z: 7 4.994 1.579 0.116 0.434 1.000 0.833 CB 1.239 7 residues pruned to eliminate duplicates Z: 8 6.338 1.944 0.359 0.515 0.857 0.714 CB 1.042 8 residues pruned to eliminate duplicates Z: 15 6.431 1.719 0.600 0.290 0.643 0.429 N 1.231 15 residues pruned to eliminate duplicates Z: 22 15.730 1.742 0.774 0.502 0.857 0.571 CB 1.292 22 residues pruned to eliminate duplicates Z: 17 9.573 1.767 0.398 0.448 0.938 0.500 CB 1.090 17 residues pruned to eliminate duplicates Z: 16 5.254 1.649 0.337 0.225 0.733 0.400 CB 1.158 16 residues pruned to eliminate duplicates Z: 10 6.793 1.627 0.389 0.692 0.778 0.556 CB 1.081 Z: 9 6.261 1.411 0.679 0.726 0.750 0.500 O 1.016 9 residues pruned to eliminate duplicates 6 1.031 1.344 0.434 0.451 0.400 0.200 CB 0.629 ? 424 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 13 E: 106 F: 16 G: 13 H: 22 I: 14 J: 10 K: 30 L: 7 M: 18 N: 21 O: 29 P: 8 Q: 50 R: 9 S: 35 CC for partial structure against native data = 35.23 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.440, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1963 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 480 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 13.145 1.888 0.567 0.461 0.833 0.467 CB 1.013 B: 10 13.042 1.695 1.013 0.863 1.000 0.778 CB 0.935 C: 20 26.884 1.873 0.758 0.880 1.000 0.842 CB 1.358 D: 15 13.338 1.770 0.543 0.826 0.857 0.643 CB 1.148 E: 15 15.090 1.720 0.454 0.803 1.000 0.714 CB 1.238 15 residues pruned to eliminate duplicates F: 22 13.056 1.886 0.589 0.514 0.857 0.476 CB 1.094 21 residues pruned to eliminate duplicates G: 18 24.025 1.926 0.486 0.901 1.000 0.824 CB 1.454 18 residues pruned to eliminate duplicates H: 12 15.500 1.742 0.340 0.863 1.000 0.818 CB 1.469 I: 14 22.275 1.919 0.620 0.864 1.000 0.769 CB 1.456 J: 8 8.810 1.727 0.625 0.847 0.857 0.714 CB 1.027 K: 17 12.447 1.737 0.490 0.565 0.938 0.688 CB 1.204 L: 9 12.949 1.788 0.344 0.879 1.000 0.625 CB 1.381 8 residues pruned to eliminate duplicates M: 15 8.165 1.713 0.749 0.374 0.786 0.500 CB 1.061 N: 9 8.728 1.705 0.260 0.807 1.000 0.750 CB 1.099 O: 20 20.653 1.878 0.447 0.848 0.947 0.842 CB 1.365 20 residues pruned to eliminate duplicates P: 13 25.812 1.984 0.716 0.869 1.000 0.750 CB 1.599 14 residues pruned to eliminate duplicates Q: 9 5.811 1.601 0.270 0.370 0.875 0.500 CB 1.327 R: 9 4.672 1.636 0.126 0.249 0.875 0.375 CB 1.367 S: 13 13.135 1.596 0.920 0.842 1.000 0.750 CB 0.922 11 residues pruned to eliminate duplicates T: 12 8.719 1.868 0.831 0.206 0.818 0.455 CB 1.330 12 residues pruned to eliminate duplicates U: 7 4.236 1.691 0.712 0.756 0.833 0.833 CB 0.571 V: 11 17.852 1.821 0.489 0.857 1.000 0.900 CB 1.534 12 residues pruned to eliminate duplicates W: 9 13.867 1.705 0.636 0.883 1.000 1.000 CB 1.271 X: 8 6.407 1.626 0.669 0.566 0.857 0.714 CB 0.977 Y: 8 2.436 1.530 0.366 0.266 0.571 0.286 CB 1.007 Z: 13 11.997 1.586 0.642 0.918 1.000 0.917 CB 0.938 10 residues pruned to eliminate duplicates Z: 10 10.327 1.792 0.302 0.788 0.889 0.556 CB 1.288 Z: 22 10.622 1.760 0.408 0.595 0.810 0.476 CB 1.055 21 residues pruned to eliminate duplicates Z: 10 15.328 1.793 0.941 0.855 1.000 0.778 CB 1.083 11 residues pruned to eliminate duplicates Z: 17 18.559 1.770 0.397 0.893 1.000 0.750 O 1.347 17 residues pruned to eliminate duplicates Z: 9 15.870 1.904 0.508 0.909 1.000 0.875 CB 1.387 9 residues pruned to eliminate duplicates Z: 13 6.828 1.742 0.149 0.470 0.833 0.667 CB 1.218 5 residues pruned to eliminate duplicates Z: 11 10.513 1.695 0.627 0.602 0.900 0.600 CB 1.216 9 residues pruned to eliminate duplicates Z: 10 14.967 1.791 0.735 0.880 1.000 0.667 CB 1.163 10 residues pruned to eliminate duplicates Z: 11 7.885 1.891 0.235 0.419 0.800 0.500 CB 1.452 11 residues pruned to eliminate duplicates Z: 19 17.031 1.888 0.239 0.890 1.000 0.889 CB 1.234 19 residues pruned to eliminate duplicates Z: 15 12.499 1.634 0.775 0.769 0.786 0.714 CB 1.155 9 residues pruned to eliminate duplicates Z: 9 6.650 1.679 0.453 0.483 0.875 0.625 CB 1.121 9 residues pruned to eliminate duplicates Z: 8 6.802 1.509 0.591 0.603 1.000 0.571 CB 0.971 Z: 12 5.699 1.689 0.369 0.298 0.818 0.455 CB 1.138 Z: 10 18.419 1.828 0.500 0.908 1.000 1.000 CB 1.590 10 residues pruned to eliminate duplicates Z: 9 6.573 1.549 0.538 0.417 0.875 0.250 CB 1.216 Z: 11 3.686 1.743 0.009 0.239 0.800 0.500 CB 1.122 6 residues pruned to eliminate duplicates Z: 8 5.642 1.636 0.693 0.463 0.714 0.429 CB 1.120 Z: 14 14.644 1.689 0.516 0.814 0.923 0.692 CB 1.309 16 residues pruned to eliminate duplicates Z: 6 3.305 1.659 0.044 0.621 0.800 0.600 CB 0.952 Z: 11 13.657 1.694 0.789 0.786 0.900 0.600 CB 1.231 11 residues pruned to eliminate duplicates Z: 9 11.823 1.790 0.391 0.813 1.000 0.875 CB 1.279 9 residues pruned to eliminate duplicates Z: 10 8.426 1.744 0.543 0.850 1.000 0.444 CB 0.773 10 residues pruned to eliminate duplicates Z: 13 21.095 1.786 0.839 0.883 0.917 0.750 CB 1.463 13 residues pruned to eliminate duplicates Z: 9 4.392 1.523 0.371 0.450 0.750 0.625 CB 1.044 Z: 11 4.865 1.696 0.091 0.435 0.800 0.500 CB 1.112 11 residues pruned to eliminate duplicates Z: 12 6.260 1.539 0.388 0.764 1.000 0.636 CB 0.699 Z: 7 2.390 1.619 0.326 0.246 0.500 0.333 O 1.217 Z: 22 10.376 1.707 0.748 0.352 0.857 0.429 CB 1.039 19 residues pruned to eliminate duplicates Z: 12 13.677 1.640 0.491 0.860 1.000 0.636 CB 1.241 11 residues pruned to eliminate duplicates Z: 13 4.859 1.452 0.589 0.197 0.750 0.417 CB 1.163 Z: 10 6.754 1.652 0.678 0.294 0.889 0.222 CB 1.151 Z: 13 20.513 1.866 1.017 0.878 0.833 0.750 CB 1.370 13 residues pruned to eliminate duplicates Z: 8 11.791 1.932 0.550 0.824 1.000 0.714 CB 1.124 8 residues pruned to eliminate duplicates Z: 11 11.891 1.797 0.388 0.855 1.000 0.900 CB 1.113 Z: 18 16.089 1.791 0.523 0.867 0.941 0.706 CB 1.112 11 residues pruned to eliminate duplicates Z: 9 15.183 1.826 0.546 0.771 1.000 0.875 CB 1.497 11 residues pruned to eliminate duplicates Z: 10 13.771 1.818 0.759 0.794 0.889 0.556 CB 1.248 10 residues pruned to eliminate duplicates Z: 14 6.127 1.693 0.104 0.384 0.923 0.538 CB 1.114 14 residues pruned to eliminate duplicates Z: 10 7.199 1.578 0.619 0.286 0.889 0.667 O 1.345 11 residues pruned to eliminate duplicates Z: 18 13.563 1.754 0.219 0.876 1.000 0.941 CB 1.118 18 residues pruned to eliminate duplicates Z: 6 3.592 1.460 -0.100 0.582 1.000 0.400 CB 1.129 5 residues pruned to eliminate duplicates Z: 16 9.387 1.618 0.185 0.710 1.000 0.600 CB 1.045 16 residues pruned to eliminate duplicates Z: 14 10.026 1.716 0.445 0.834 0.923 0.538 CB 0.910 14 residues pruned to eliminate duplicates Z: 10 6.696 1.650 0.681 0.445 0.667 0.444 CB 1.278 Z: 8 7.109 1.723 0.839 0.898 1.000 0.857 CB 0.607 7 residues pruned to eliminate duplicates Z: 10 11.916 1.839 0.886 0.863 1.000 0.889 CB 0.841 10 residues pruned to eliminate duplicates Z: 9 15.891 1.804 1.018 0.897 0.875 0.875 CB 1.263 9 residues pruned to eliminate duplicates Z: 6 2.985 1.561 0.525 0.489 1.000 0.800 CB 0.567 Z: 14 13.102 1.687 0.444 0.816 0.923 0.923 CB 1.228 14 residues pruned to eliminate duplicates Z: 11 6.312 1.585 0.717 0.373 0.600 0.500 N 1.401 Z: 10 6.884 1.949 0.232 0.674 0.889 0.889 CB 0.916 10 residues pruned to eliminate duplicates Z: 9 4.884 1.553 0.101 0.339 0.875 0.500 CB 1.377 Z: 8 5.099 1.734 -0.064 0.688 1.000 0.857 CB 0.999 8 residues pruned to eliminate duplicates Z: 12 9.429 1.760 0.230 0.534 1.000 0.818 CB 1.271 12 residues pruned to eliminate duplicates Z: 13 7.932 1.611 0.816 0.502 0.833 0.417 CB 0.937 Z: 17 13.209 1.850 0.410 0.512 0.938 0.625 CB 1.333 11 residues pruned to eliminate duplicates Z: 11 10.883 1.643 0.539 0.743 0.900 0.600 CB 1.216 Z: 7 3.245 1.371 0.677 0.358 0.667 0.500 N 1.008 7 residues pruned to eliminate duplicates Z: 12 18.669 1.926 0.553 0.874 1.000 0.818 CB 1.370 12 residues pruned to eliminate duplicates 7 1.137 1.814 0.101 0.807 1.000 0.833 CB 0.178 ? Z: 11 12.076 1.718 0.412 0.855 1.000 0.800 CB 1.162 10 residues pruned to eliminate duplicates Z: 6 3.196 1.407 0.547 0.698 1.000 0.400 CB 0.548 6 residues pruned to eliminate duplicates Z: 20 14.949 1.824 0.637 0.453 0.895 0.526 CB 1.347 18 residues pruned to eliminate duplicates Z: 7 5.670 1.544 1.030 0.374 0.667 0.333 N 1.267 Z: 19 25.477 1.875 0.921 0.872 0.944 0.722 CB 1.286 19 residues pruned to eliminate duplicates Z: 6 3.538 1.515 0.728 0.298 0.800 0.600 CB 0.947 Z: 9 6.999 1.724 0.012 0.829 1.000 0.750 CB 1.067 9 residues pruned to eliminate duplicates Z: 12 3.934 1.608 0.311 0.478 0.727 0.273 CB 0.791 6 1.341 1.364 0.178 0.286 0.800 0.600 CB 0.594 ? Z: 6 2.526 1.560 -0.012 0.397 0.800 0.400 CB 1.021 6 1.903 1.569 0.288 0.794 1.000 0.800 CB 0.325 ? Z: 11 3.483 1.510 0.255 0.451 0.800 0.500 CB 0.764 11 residues pruned to eliminate duplicates Z: 12 14.312 1.640 0.577 0.833 0.909 0.545 N 1.377 12 residues pruned to eliminate duplicates Z: 13 9.005 1.588 0.423 0.480 0.917 0.500 CB 1.281 9 residues pruned to eliminate duplicates Z: 13 5.504 1.703 0.318 0.331 0.917 0.417 CB 0.929 11 residues pruned to eliminate duplicates Z: 6 5.570 1.623 -0.089 0.774 1.000 0.400 CB 1.323 Z: 11 5.226 1.624 0.377 0.408 0.700 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 7 5.779 1.696 0.855 0.735 0.833 0.833 CB 0.729 7 residues pruned to eliminate duplicates Z: 10 11.399 1.657 0.392 0.904 1.000 0.889 CB 1.173 Z: 6 7.521 1.578 0.724 0.701 1.000 0.600 N 1.029 Z: 25 15.587 1.794 0.439 0.474 0.958 0.583 CB 1.321 37 residues pruned to eliminate duplicates Z: 9 3.699 1.383 0.526 0.435 0.750 0.500 CB 0.884 Z: 17 13.625 1.657 0.671 0.895 1.000 0.688 CB 0.882 8 residues pruned to eliminate duplicates Z: 10 8.892 1.834 0.423 0.832 1.000 0.667 CB 0.853 10 residues pruned to eliminate duplicates Z: 12 9.183 1.590 0.696 0.866 0.909 0.545 CB 0.827 12 residues pruned to eliminate duplicates Z: 6 2.273 1.651 0.446 0.850 1.000 1.000 CB 0.315 Z: 10 6.220 1.644 0.382 0.506 0.889 0.667 CB 1.020 Z: 7 7.070 1.728 0.727 0.880 1.000 0.833 CB 0.701 Z: 9 12.435 1.602 1.006 0.705 0.875 0.750 CB 1.298 9 residues pruned to eliminate duplicates Z: 9 8.406 1.629 0.356 0.854 1.000 0.875 CB 0.993 9 residues pruned to eliminate duplicates Z: 6 7.549 1.631 0.294 0.795 1.000 0.800 CB 1.236 3 residues pruned to eliminate duplicates Z: 6 3.451 1.588 0.539 0.730 0.800 0.600 CB 0.642 Z: 12 4.039 1.670 0.141 0.325 0.727 0.455 CB 1.065 Z: 20 19.573 1.743 1.199 0.839 0.947 0.579 CB 0.924 20 residues pruned to eliminate duplicates Z: 6 4.422 2.012 0.059 0.712 1.000 0.600 CB 0.766 Z: 10 12.001 1.776 0.509 0.902 1.000 1.000 CB 1.064 10 residues pruned to eliminate duplicates Z: 26 17.107 1.851 0.751 0.486 0.840 0.720 CB 1.274 25 residues pruned to eliminate duplicates Z: 19 27.192 1.852 0.763 0.855 1.000 0.722 CB 1.450 19 residues pruned to eliminate duplicates Z: 29 23.330 1.779 0.952 0.637 0.929 0.571 CB 1.202 25 residues pruned to eliminate duplicates Z: 9 4.004 1.662 0.305 0.287 0.875 0.250 CB 0.949 Z: 9 11.694 1.665 0.787 0.889 0.875 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 10 8.450 1.847 0.423 0.776 1.000 0.778 CB 0.840 10 residues pruned to eliminate duplicates Z: 9 5.487 1.754 0.614 0.658 1.000 0.625 CB 0.592 6 residues pruned to eliminate duplicates Z: 20 26.920 1.880 0.652 0.864 1.000 0.789 CB 1.457 20 residues pruned to eliminate duplicates Z: 6 5.541 1.626 0.619 0.823 1.000 0.800 CB 0.712 Z: 16 7.471 1.748 0.557 0.309 0.800 0.533 CB 1.095 16 residues pruned to eliminate duplicates Z: 10 3.274 1.406 0.418 0.353 0.778 0.222 CB 0.825 Z: 10 10.958 1.771 0.436 0.819 0.889 0.778 CB 1.225 10 residues pruned to eliminate duplicates Z: 13 19.872 1.721 0.769 0.901 1.000 0.833 CB 1.345 13 residues pruned to eliminate duplicates Z: 9 6.511 1.671 0.443 0.729 0.875 0.500 CB 0.888 Z: 19 11.730 1.797 0.443 0.602 1.000 0.722 CB 0.967 18 residues pruned to eliminate duplicates 6 1.810 1.553 0.671 0.529 0.600 0.600 CB 0.506 ? Z: 10 5.379 1.481 0.672 0.423 1.000 0.667 CB 0.784 10 residues pruned to eliminate duplicates Z: 12 8.355 1.533 0.690 0.758 0.727 0.727 CB 1.063 12 residues pruned to eliminate duplicates Z: 8 5.250 1.710 0.355 0.764 0.857 0.714 CB 0.790 Z: 10 13.224 1.783 0.394 0.754 1.000 0.889 CB 1.414 10 residues pruned to eliminate duplicates Z: 14 13.131 1.596 0.888 0.819 0.923 0.769 CB 0.993 14 residues pruned to eliminate duplicates Z: 8 7.041 1.571 0.908 0.712 0.714 0.714 CB 1.025 8 residues pruned to eliminate duplicates Z: 34 20.748 1.849 0.857 0.534 0.909 0.576 CB 1.119 34 residues pruned to eliminate duplicates Z: 9 2.038 1.317 0.270 0.187 0.875 0.500 CB 0.716 6 1.977 1.284 0.464 0.584 0.600 0.600 CB 0.723 ? Z: 9 11.033 1.759 0.731 0.811 0.875 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 9 3.036 1.538 0.574 0.422 0.500 0.250 CB 0.961 6 1.492 1.182 0.545 0.480 0.800 0.600 CB 0.466 ? Z: 7 2.046 1.456 0.363 0.325 0.500 0.333 N 1.021 Z: 13 10.856 1.532 0.518 0.821 1.000 0.667 CB 1.020 12 residues pruned to eliminate duplicates Z: 7 5.711 1.316 0.431 0.714 1.000 0.667 CB 1.020 Z: 6 2.609 1.447 0.895 0.712 0.800 0.400 CB 0.439 6 residues pruned to eliminate duplicates Z: 17 12.789 1.847 0.222 0.513 0.938 0.750 CB 1.491 21 residues pruned to eliminate duplicates Z: 9 6.813 1.730 0.470 0.822 0.750 0.500 CB 0.955 9 residues pruned to eliminate duplicates Z: 8 5.432 1.493 0.699 0.745 0.714 0.429 CB 0.910 8 residues pruned to eliminate duplicates 6 1.971 1.549 0.834 0.524 0.800 0.400 CB 0.379 ? Z: 10 14.358 1.736 0.346 0.846 1.000 0.889 O 1.522 10 residues pruned to eliminate duplicates Z: 14 11.064 1.854 0.357 0.458 0.923 0.769 CB 1.379 14 residues pruned to eliminate duplicates Z: 6 5.034 1.472 0.896 0.630 0.800 0.600 N 0.892 Z: 8 7.344 1.550 0.573 0.784 0.714 0.714 CB 1.241 8 residues pruned to eliminate duplicates Z: 9 8.418 1.585 0.555 0.888 1.000 1.000 CB 0.870 Z: 16 13.405 1.716 0.376 0.851 1.000 0.800 CB 1.085 16 residues pruned to eliminate duplicates Z: 10 13.314 1.801 0.474 0.829 0.889 0.778 CB 1.414 10 residues pruned to eliminate duplicates Z: 20 24.274 1.814 1.016 0.871 1.000 0.421 CB 1.111 20 residues pruned to eliminate duplicates Z: 13 8.578 1.583 0.469 0.725 0.917 0.583 CB 0.948 12 residues pruned to eliminate duplicates Z: 6 5.277 1.817 0.586 0.234 0.800 0.400 CB 1.396 Z: 10 3.146 1.598 0.535 0.426 0.556 0.444 CB 0.831 Z: 14 11.874 1.651 0.733 0.856 0.923 0.462 CB 0.920 14 residues pruned to eliminate duplicates Z: 19 10.085 1.806 0.417 0.379 0.833 0.556 CB 1.267 19 residues pruned to eliminate duplicates Z: 18 11.604 1.780 0.381 0.721 0.824 0.647 CB 1.139 15 residues pruned to eliminate duplicates Z: 15 11.093 1.852 0.397 0.667 0.929 0.643 CB 1.057 15 residues pruned to eliminate duplicates Z: 7 2.541 1.555 0.463 0.241 0.667 0.667 CB 0.923 Z: 13 5.043 1.490 0.367 0.431 0.833 0.417 CB 0.921 6 1.410 1.348 0.435 0.639 0.600 0.600 CB 0.477 ? Z: 6 9.959 1.776 0.375 0.793 1.000 1.000 N 1.410 10 residues pruned to eliminate duplicates Z: 18 12.449 1.695 0.606 0.811 0.882 0.294 CB 0.959 18 residues pruned to eliminate duplicates Z: 13 5.955 1.569 0.784 0.278 0.833 0.417 N 0.947 Z: 7 3.767 1.588 0.401 0.560 0.500 0.500 CB 1.304 7 residues pruned to eliminate duplicates 6 1.709 1.373 0.317 0.319 0.600 0.600 CB 0.860 ? Z: 11 3.123 1.165 0.427 0.364 0.800 0.600 CB 0.860 Z: 9 6.770 1.525 0.320 0.738 1.000 0.750 CB 0.960 9 residues pruned to eliminate duplicates Z: 11 3.934 1.485 0.576 0.343 0.800 0.500 CB 0.788 6 1.581 1.348 0.241 0.298 0.600 0.600 O 0.883 ? Z: 7 5.973 1.566 0.853 0.840 0.833 0.667 CB 0.752 7 residues pruned to eliminate duplicates Z: 11 12.779 1.569 0.818 0.787 1.000 0.600 CB 1.101 11 residues pruned to eliminate duplicates Z: 8 4.513 1.466 0.429 0.498 0.857 0.714 CB 0.952 Z: 8 4.154 1.668 0.469 0.436 0.857 0.286 CB 0.799 8 residues pruned to eliminate duplicates Z: 15 6.804 1.489 0.479 0.395 0.857 0.643 N 1.076 10 residues pruned to eliminate duplicates Z: 11 16.781 1.754 0.711 0.803 1.000 0.800 CB 1.357 10 residues pruned to eliminate duplicates Z: 9 7.493 1.496 0.419 0.842 0.875 0.625 CB 1.063 9 residues pruned to eliminate duplicates Z: 6 2.947 1.140 1.104 0.289 0.800 0.600 O 0.870 Z: 6 3.446 1.612 0.187 0.595 0.800 0.800 CB 0.919 Z: 7 8.118 1.438 0.543 0.844 1.000 0.667 CB 1.112 Z: 9 2.075 1.501 0.289 0.494 0.875 0.625 CB 0.436 Z: 35 12.662 1.629 0.430 0.503 0.824 0.529 CB 1.128 27 residues pruned to eliminate duplicates Z: 11 4.423 1.611 0.830 0.495 0.600 0.600 CB 0.795 Z: 12 7.400 1.552 0.423 0.766 0.909 0.545 CB 0.877 12 residues pruned to eliminate duplicates Z: 14 12.577 1.546 0.615 0.783 1.000 0.538 CB 1.088 14 residues pruned to eliminate duplicates Z: 14 14.633 1.625 0.811 0.844 0.923 0.769 CB 1.111 14 residues pruned to eliminate duplicates 6 1.922 1.247 0.859 0.299 0.600 0.400 C 0.773 ? Z: 16 9.523 1.820 0.460 0.522 0.867 0.400 CB 1.045 24 residues pruned to eliminate duplicates 8 1.390 1.368 0.064 0.204 0.571 0.286 CB 0.897 ? Z: 8 4.836 1.556 0.280 0.567 0.857 0.429 N 1.003 6 1.870 1.432 0.017 0.315 0.600 0.400 N 1.175 ? Z: 7 3.346 1.428 0.689 0.376 0.667 0.500 N 0.970 Z: 9 4.492 1.498 0.279 0.539 0.875 0.625 CB 0.912 9 residues pruned to eliminate duplicates Z: 10 10.069 1.595 0.601 0.815 0.889 0.556 CB 1.124 10 residues pruned to eliminate duplicates Z: 8 5.119 1.409 0.073 0.848 0.857 0.571 CB 1.108 Z: 6 2.772 1.406 0.198 0.296 0.800 0.600 N 1.155 Z: 11 9.531 1.602 0.376 0.692 1.000 0.600 CB 1.148 10 residues pruned to eliminate duplicates Z: 6 2.059 1.267 0.322 0.321 0.800 0.600 N 0.836 Z: 17 12.193 1.753 0.619 0.872 0.812 0.312 CB 0.963 17 residues pruned to eliminate duplicates Z: 6 2.643 1.372 0.203 0.561 0.800 0.400 C 0.844 Z: 8 10.451 1.869 0.757 0.599 0.857 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 6 4.508 1.379 0.788 0.497 0.800 0.800 N 1.026 Z: 7 3.007 1.453 0.088 0.372 0.833 0.667 CB 1.068 Z: 12 4.878 1.424 0.324 0.298 0.818 0.636 CB 1.195 11 residues pruned to eliminate duplicates 6 1.788 1.296 0.491 0.276 1.000 0.800 CB 0.533 ? Z: 6 3.571 1.616 0.268 0.415 1.000 0.800 CB 0.852 Z: 9 6.805 1.639 0.343 0.541 1.000 0.500 CB 1.050 12 residues pruned to eliminate duplicates Z: 17 9.330 1.722 0.533 0.478 0.875 0.562 CB 1.033 17 residues pruned to eliminate duplicates Z: 16 3.538 1.447 0.607 0.129 0.667 0.333 CB 0.937 Z: 6 4.925 1.340 0.518 0.755 1.000 0.800 CB 0.863 9 1.283 1.429 0.254 0.197 0.625 0.250 CB 0.581 ? Using tripeptides from previous cycle as seeds Z: 8 8.889 1.556 0.765 0.504 1.000 0.571 O 1.218 7 residues pruned to eliminate duplicates Z: 6 4.165 1.344 0.774 0.491 0.800 0.400 CA 0.985 6 residues pruned to eliminate duplicates Z: 20 7.868 1.585 0.514 0.313 0.684 0.316 O 1.352 25 residues pruned to eliminate duplicates Z: 6 3.547 1.457 0.989 0.182 0.800 0.200 N 1.004 9 residues pruned to eliminate duplicates Z: 9 5.439 1.486 0.201 0.806 1.000 0.750 CB 0.825 9 residues pruned to eliminate duplicates Z: 10 5.142 1.695 0.230 0.608 0.778 0.444 CB 0.954 10 residues pruned to eliminate duplicates Z: 8 8.236 1.638 0.668 0.738 0.857 0.714 CB 1.074 9 residues pruned to eliminate duplicates Z: 10 7.934 1.697 0.446 0.718 0.778 0.667 CB 1.138 9 residues pruned to eliminate duplicates Z: 11 8.610 1.594 0.527 0.748 0.800 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 9 8.550 1.666 0.526 0.792 0.875 0.625 CB 1.052 9 residues pruned to eliminate duplicates Z: 9 11.874 1.719 0.528 0.826 1.000 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 16 13.300 1.610 0.431 0.846 0.933 0.867 CB 1.186 16 residues pruned to eliminate duplicates Z: 11 12.021 1.768 0.455 0.806 0.900 0.900 CB 1.257 11 residues pruned to eliminate duplicates Z: 13 14.497 1.807 0.625 0.823 0.917 0.917 CB 1.175 13 residues pruned to eliminate duplicates Z: 13 15.948 1.816 0.558 0.830 1.000 0.750 CB 1.224 13 residues pruned to eliminate duplicates Z: 24 13.570 1.681 0.689 0.604 0.870 0.565 CB 1.038 13 residues pruned to eliminate duplicates Z: 14 20.638 1.730 0.849 0.878 0.923 0.769 CB 1.407 14 residues pruned to eliminate duplicates Z: 14 14.969 1.824 0.656 0.717 0.923 0.538 CB 1.224 14 residues pruned to eliminate duplicates Z: 11 15.541 1.833 1.042 0.817 0.900 0.600 CB 1.108 11 residues pruned to eliminate duplicates Z: 13 14.523 1.815 0.960 0.773 0.833 0.500 CB 1.111 13 residues pruned to eliminate duplicates Z: 10 12.106 1.820 0.993 0.766 0.889 0.333 CB 0.989 10 residues pruned to eliminate duplicates Z: 12 17.000 1.714 1.257 0.859 0.818 0.273 CB 1.191 12 residues pruned to eliminate duplicates Z: 14 4.352 1.654 0.225 0.228 0.615 0.308 CB 1.329 14 residues pruned to eliminate duplicates Z: 6 3.392 1.670 0.630 0.389 0.600 0.400 CA 1.044 6 residues pruned to eliminate duplicates Z: 9 6.906 1.782 0.446 0.320 0.750 0.375 N 1.541 13 residues pruned to eliminate duplicates Z: 9 6.424 1.539 0.537 0.446 0.875 0.750 O 1.160 9 residues pruned to eliminate duplicates Z: 7 5.160 1.433 0.506 0.711 0.833 0.333 C 0.967 6 residues pruned to eliminate duplicates Z: 6 7.593 1.503 0.341 0.831 1.000 0.600 O 1.266 6 residues pruned to eliminate duplicates Z: 18 8.154 1.721 0.552 0.256 0.765 0.353 CB 1.280 17 residues pruned to eliminate duplicates Z: 13 7.958 1.637 0.248 0.542 0.833 0.583 O 1.294 13 residues pruned to eliminate duplicates Z: 19 7.406 1.689 0.295 0.287 0.778 0.222 CB 1.305 19 residues pruned to eliminate duplicates Z: 8 7.279 1.557 0.500 0.667 0.857 0.714 O 1.177 9 residues pruned to eliminate duplicates Z: 8 8.731 1.662 0.546 0.534 0.857 0.286 N 1.449 8 residues pruned to eliminate duplicates Z: 16 8.308 1.667 0.501 0.270 0.867 0.200 N 1.286 16 residues pruned to eliminate duplicates Z: 6 7.958 1.735 0.499 0.567 1.000 0.200 O 1.283 6 residues pruned to eliminate duplicates Z: 19 7.252 1.710 0.508 0.278 0.778 0.278 CB 1.095 14 residues pruned to eliminate duplicates Z: 6 2.528 1.312 0.698 0.367 0.800 0.600 CA 0.732 Z: 15 17.575 1.954 0.692 0.807 1.000 0.857 CB 1.087 15 residues pruned to eliminate duplicates Z: 17 12.745 1.746 0.728 0.600 0.938 0.688 CB 1.024 17 residues pruned to eliminate duplicates Z: 17 18.958 1.896 0.708 0.702 1.000 0.812 CB 1.218 27 residues pruned to eliminate duplicates Z: 12 14.575 1.744 0.626 0.836 0.909 0.727 CB 1.276 12 residues pruned to eliminate duplicates Z: 27 12.746 1.756 0.321 0.371 0.923 0.538 CB 1.340 35 residues pruned to eliminate duplicates Z: 20 24.951 1.855 0.642 0.825 1.000 0.684 CB 1.419 20 residues pruned to eliminate duplicates Z: 17 19.907 1.942 0.770 0.704 1.000 0.812 CB 1.202 17 residues pruned to eliminate duplicates Z: 24 19.837 1.853 0.431 0.683 1.000 0.783 CB 1.319 24 residues pruned to eliminate duplicates Z: 23 16.446 1.847 0.589 0.619 0.909 0.773 CB 1.174 23 residues pruned to eliminate duplicates Z: 17 19.774 1.858 0.737 0.642 1.000 0.625 CB 1.342 17 residues pruned to eliminate duplicates Z: 17 22.113 1.941 0.711 0.756 1.000 0.938 CB 1.325 17 residues pruned to eliminate duplicates Z: 21 29.251 1.991 0.775 0.806 1.000 0.900 CB 1.417 21 residues pruned to eliminate duplicates Z: 24 25.616 1.894 0.788 0.703 1.000 0.783 CB 1.311 24 residues pruned to eliminate duplicates Z: 22 24.290 1.912 0.743 0.769 0.952 0.810 CB 1.316 22 residues pruned to eliminate duplicates Z: 10 6.686 1.561 0.700 0.465 0.889 0.556 CB 0.980 10 residues pruned to eliminate duplicates Z: 29 19.803 1.784 0.576 0.636 0.964 0.643 CB 1.215 29 residues pruned to eliminate duplicates Z: 37 25.256 1.855 0.754 0.648 0.944 0.694 CB 1.194 37 residues pruned to eliminate duplicates Z: 22 18.417 1.898 0.670 0.609 1.000 0.571 CB 1.144 22 residues pruned to eliminate duplicates Z: 34 18.320 1.812 0.621 0.513 0.909 0.606 CB 1.179 34 residues pruned to eliminate duplicates Z: 28 15.106 1.745 0.753 0.449 0.889 0.407 CB 1.127 28 residues pruned to eliminate duplicates Z: 27 14.817 1.822 0.507 0.525 0.885 0.731 CB 1.168 27 residues pruned to eliminate duplicates Z: 23 18.131 1.886 0.597 0.560 0.955 0.591 CB 1.269 23 residues pruned to eliminate duplicates Z: 38 21.279 1.805 0.782 0.472 0.919 0.378 CB 1.217 38 residues pruned to eliminate duplicates Z: 47 27.412 1.845 0.701 0.593 0.935 0.522 CB 1.261 47 residues pruned to eliminate duplicates Z: 38 24.491 1.837 0.689 0.600 0.946 0.486 CB 1.247 38 residues pruned to eliminate duplicates Z: 19 12.612 1.830 0.606 0.436 0.889 0.611 CB 1.216 19 residues pruned to eliminate duplicates Z: 11 14.263 1.990 0.338 0.726 1.000 0.700 CB 1.382 11 residues pruned to eliminate duplicates Z: 15 13.192 1.885 0.748 0.463 0.786 0.429 CB 1.414 15 residues pruned to eliminate duplicates Z: 28 21.120 1.808 0.745 0.602 0.926 0.519 CB 1.263 28 residues pruned to eliminate duplicates Z: 39 31.622 1.865 1.081 0.645 0.974 0.605 CB 1.186 39 residues pruned to eliminate duplicates Z: 15 19.159 1.881 0.906 0.646 1.000 0.429 CB 1.246 15 residues pruned to eliminate duplicates Z: 36 21.843 1.864 0.815 0.525 0.857 0.457 CB 1.242 36 residues pruned to eliminate duplicates Z: 13 13.215 1.827 1.097 0.518 0.667 0.250 CB 1.467 13 residues pruned to eliminate duplicates Z: 14 12.534 1.744 0.937 0.544 0.846 0.154 CB 1.166 14 residues pruned to eliminate duplicates Z: 41 19.465 1.763 0.844 0.473 0.850 0.375 CB 1.144 41 residues pruned to eliminate duplicates Z: 36 14.742 1.718 0.832 0.388 0.771 0.486 CB 1.155 47 residues pruned to eliminate duplicates Z: 12 7.782 1.848 0.182 0.708 0.909 0.636 CB 0.978 12 residues pruned to eliminate duplicates Z: 11 3.888 1.657 0.207 0.447 0.600 0.500 CB 1.082 Z: 10 11.062 1.898 0.513 0.838 0.889 0.667 CB 1.080 21 residues pruned to eliminate duplicates Z: 9 4.078 1.861 0.442 0.684 0.875 0.625 CB 0.519 9 residues pruned to eliminate duplicates Z: 12 8.428 1.826 0.516 0.564 0.818 0.455 CB 1.055 12 residues pruned to eliminate duplicates Z: 8 4.723 1.967 0.459 0.717 0.857 0.571 CB 0.596 8 residues pruned to eliminate duplicates Z: 20 8.680 1.798 0.546 0.594 0.737 0.474 CB 0.888 20 residues pruned to eliminate duplicates Z: 24 9.610 1.825 0.316 0.588 0.826 0.435 CB 0.928 24 residues pruned to eliminate duplicates Z: 49 22.540 1.800 0.755 0.600 0.854 0.521 CB 1.096 49 residues pruned to eliminate duplicates Z: 10 6.849 1.866 0.839 0.731 0.778 0.556 CB 0.695 10 residues pruned to eliminate duplicates Z: 11 7.686 1.891 0.500 0.632 0.900 0.700 CB 0.841 11 residues pruned to eliminate duplicates Z: 54 20.619 1.771 0.738 0.549 0.830 0.547 CB 1.056 54 residues pruned to eliminate duplicates Z: 15 11.049 1.848 0.543 0.523 0.929 0.500 CB 1.090 15 residues pruned to eliminate duplicates Z: 11 6.795 1.901 0.649 0.687 0.700 0.600 CB 0.825 11 residues pruned to eliminate duplicates Z: 63 22.899 1.824 0.784 0.488 0.839 0.548 CB 1.079 63 residues pruned to eliminate duplicates Z: 34 15.110 1.929 0.571 0.487 0.818 0.545 CB 1.074 34 residues pruned to eliminate duplicates Z: 22 17.115 1.878 0.781 0.736 0.905 0.714 CB 0.998 22 residues pruned to eliminate duplicates Z: 24 14.907 1.787 0.700 0.680 0.913 0.739 CB 0.949 24 residues pruned to eliminate duplicates Z: 24 16.271 1.830 0.665 0.442 0.913 0.522 CB 1.295 22 residues pruned to eliminate duplicates Z: 9 14.105 1.933 0.729 0.904 1.000 1.000 CB 1.063 9 residues pruned to eliminate duplicates Z: 35 14.082 1.792 0.533 0.503 0.853 0.529 CB 1.027 35 residues pruned to eliminate duplicates Z: 13 9.825 1.876 0.558 0.655 0.833 0.583 CB 1.008 13 residues pruned to eliminate duplicates Z: 67 25.185 1.823 0.692 0.556 0.909 0.606 CB 1.047 67 residues pruned to eliminate duplicates Z: 16 8.110 1.841 0.357 0.243 0.800 0.400 CB 1.409 16 residues pruned to eliminate duplicates Z: 14 8.334 1.959 0.424 0.185 0.846 0.385 CB 1.430 14 residues pruned to eliminate duplicates Z: 35 17.945 1.863 0.684 0.495 0.912 0.529 CB 1.081 35 residues pruned to eliminate duplicates Z: 7 3.246 1.521 0.496 0.280 0.667 0.333 O 1.120 7 residues pruned to eliminate duplicates Z: 11 10.886 1.993 0.313 0.382 1.000 0.600 CB 1.491 11 residues pruned to eliminate duplicates Z: 6 8.308 1.636 1.238 0.581 0.800 0.600 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 6.306 1.508 0.620 0.407 1.000 0.600 N 1.272 6 residues pruned to eliminate duplicates Z: 14 15.406 1.872 0.507 0.541 1.000 0.769 CB 1.455 16 residues pruned to eliminate duplicates Z: 14 10.530 1.672 0.325 0.665 0.923 0.769 CB 1.226 14 residues pruned to eliminate duplicates Z: 19 11.018 1.838 0.289 0.427 0.833 0.667 CB 1.419 19 residues pruned to eliminate duplicates Z: 41 18.570 1.730 0.437 0.539 0.900 0.550 CB 1.263 33 residues pruned to eliminate duplicates Z: 10 9.584 1.841 0.213 0.870 1.000 1.000 CB 1.044 10 residues pruned to eliminate duplicates Z: 16 13.625 1.876 0.321 0.641 0.933 0.867 CB 1.333 16 residues pruned to eliminate duplicates Z: 18 12.780 1.884 0.280 0.614 0.882 0.824 CB 1.308 18 residues pruned to eliminate duplicates Z: 16 13.223 1.896 0.134 0.695 1.000 0.800 CB 1.329 16 residues pruned to eliminate duplicates Z: 20 13.027 1.823 0.377 0.571 0.947 0.789 CB 1.174 20 residues pruned to eliminate duplicates Z: 17 14.289 1.894 0.269 0.574 0.938 0.688 CB 1.475 17 residues pruned to eliminate duplicates Z: 7 4.050 1.411 0.476 0.332 1.000 0.000 CB 0.954 Z: 8 7.095 1.349 0.646 0.721 0.857 0.714 CB 1.154 6 residues pruned to eliminate duplicates Z: 10 6.689 1.396 0.594 0.763 1.000 0.778 CB 0.794 10 residues pruned to eliminate duplicates Z: 8 5.667 1.458 0.377 0.558 0.857 0.571 CB 1.177 13 residues pruned to eliminate duplicates Z: 9 5.072 1.368 0.420 0.812 1.000 1.000 CB 0.703 9 residues pruned to eliminate duplicates Z: 8 6.483 1.453 0.282 0.799 0.857 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 10 5.125 1.365 0.126 0.789 0.778 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 8 3.293 1.443 0.071 0.474 0.857 0.429 N 0.964 8 residues pruned to eliminate duplicates Z: 22 9.753 1.673 0.421 0.578 1.000 0.714 CB 0.831 22 residues pruned to eliminate duplicates Z: 17 10.212 1.892 0.382 0.689 0.938 0.750 CB 0.876 17 residues pruned to eliminate duplicates Z: 17 15.426 1.869 0.595 0.813 1.000 0.812 CB 0.985 17 residues pruned to eliminate duplicates Z: 20 14.746 1.841 0.474 0.731 0.947 0.789 CB 1.069 20 residues pruned to eliminate duplicates Z: 11 11.013 1.904 0.676 0.403 0.900 0.600 CB 1.344 12 residues pruned to eliminate duplicates Z: 18 16.812 1.749 0.669 0.837 0.941 0.706 CB 1.110 18 residues pruned to eliminate duplicates Z: 19 15.123 1.703 0.591 0.797 1.000 0.611 CB 1.014 19 residues pruned to eliminate duplicates Z: 10 8.658 1.811 0.538 0.653 0.889 0.667 CB 1.012 10 residues pruned to eliminate duplicates Z: 19 11.239 1.770 0.462 0.520 0.889 0.722 CB 1.128 16 residues pruned to eliminate duplicates Z: 9 10.570 1.787 0.717 0.806 0.875 0.875 CB 1.065 9 residues pruned to eliminate duplicates Z: 17 18.375 1.932 0.669 0.729 1.000 0.750 CB 1.159 17 residues pruned to eliminate duplicates Z: 18 13.507 1.808 0.539 0.683 0.882 0.588 CB 1.128 20 residues pruned to eliminate duplicates Z: 15 11.944 1.816 0.473 0.814 0.929 0.571 CB 0.979 15 residues pruned to eliminate duplicates Z: 20 13.705 1.771 0.597 0.700 0.947 0.632 CB 0.978 21 residues pruned to eliminate duplicates Z: 18 14.549 1.783 0.511 0.866 0.941 0.824 CB 1.019 18 residues pruned to eliminate duplicates Z: 21 12.769 1.813 0.417 0.694 0.950 0.800 CB 0.980 21 residues pruned to eliminate duplicates Z: 19 15.676 1.832 0.614 0.775 0.944 0.556 CB 1.038 19 residues pruned to eliminate duplicates Z: 22 11.477 1.728 0.465 0.676 0.905 0.619 CB 0.930 22 residues pruned to eliminate duplicates Z: 16 11.232 1.565 0.713 0.637 0.933 0.533 CB 1.020 16 residues pruned to eliminate duplicates Z: 12 9.977 1.654 0.275 0.708 0.909 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 10 6.676 1.509 0.610 0.440 0.778 0.667 CB 1.253 10 residues pruned to eliminate duplicates Z: 11 11.797 1.671 0.406 0.636 1.000 0.700 CB 1.398 11 residues pruned to eliminate duplicates Z: 15 12.089 1.619 0.201 0.778 1.000 0.714 CB 1.301 15 residues pruned to eliminate duplicates Z: 11 14.421 1.727 0.657 0.839 1.000 0.900 CB 1.190 11 residues pruned to eliminate duplicates Z: 13 9.835 1.674 0.675 0.795 0.917 0.583 CB 0.853 13 residues pruned to eliminate duplicates Z: 14 4.423 1.490 0.328 0.335 0.692 0.308 CB 1.073 14 residues pruned to eliminate duplicates Z: 16 9.889 1.572 0.574 0.704 0.867 0.667 CB 0.989 16 residues pruned to eliminate duplicates Z: 12 8.087 1.641 0.475 0.451 0.909 0.455 CB 1.165 12 residues pruned to eliminate duplicates Z: 13 14.689 1.661 0.788 0.818 1.000 0.583 CB 1.083 13 residues pruned to eliminate duplicates Z: 8 8.329 1.633 0.887 0.680 0.857 0.571 CB 1.010 8 residues pruned to eliminate duplicates Z: 6 2.328 1.378 0.475 0.500 0.600 0.400 CB 0.854 Z: 8 4.940 1.350 0.258 0.603 1.000 0.286 N 0.997 5 residues pruned to eliminate duplicates Z: 8 4.514 1.172 0.587 0.758 1.000 0.714 CB 0.729 8 residues pruned to eliminate duplicates Z: 10 6.426 1.206 0.416 0.831 1.000 0.667 CB 0.943 Z: 10 6.376 1.256 0.342 0.805 1.000 0.778 CB 0.966 10 residues pruned to eliminate duplicates Z: 8 3.637 1.380 0.523 0.440 0.714 0.286 CA 0.973 8 residues pruned to eliminate duplicates Z: 12 2.974 1.523 0.253 0.330 0.818 0.636 CB 0.691 14 residues pruned to eliminate duplicates Z: 11 11.634 1.553 0.646 0.903 1.000 0.900 CB 1.026 11 residues pruned to eliminate duplicates Z: 13 8.221 1.557 0.291 0.753 0.917 0.583 CB 1.028 13 residues pruned to eliminate duplicates Z: 10 7.869 1.661 0.681 0.581 0.889 0.333 CB 0.977 16 residues pruned to eliminate duplicates Z: 12 13.532 1.556 0.580 0.894 1.000 0.727 CB 1.190 12 residues pruned to eliminate duplicates Z: 11 9.222 1.430 0.855 0.643 0.800 0.600 N 1.203 11 residues pruned to eliminate duplicates Z: 10 10.945 1.670 0.375 0.929 1.000 0.889 CB 1.112 10 residues pruned to eliminate duplicates Z: 24 10.651 1.534 0.613 0.608 0.870 0.478 CB 0.931 21 residues pruned to eliminate duplicates Z: 11 9.633 1.594 0.805 0.785 0.800 0.500 CB 1.030 11 residues pruned to eliminate duplicates Z: 18 11.964 1.554 0.698 0.630 0.882 0.412 CB 1.103 18 residues pruned to eliminate duplicates Z: 15 13.215 1.644 0.587 0.737 0.857 0.500 CB 1.276 15 residues pruned to eliminate duplicates Z: 12 5.359 1.526 0.441 0.282 0.727 0.364 O 1.292 12 residues pruned to eliminate duplicates Z: 6 2.848 1.538 0.514 0.295 0.600 0.000 O 1.147 6 residues pruned to eliminate duplicates Z: 10 4.879 1.544 0.439 0.305 0.778 0.222 N 1.169 10 residues pruned to eliminate duplicates Z: 9 4.685 1.628 0.344 0.387 0.750 0.500 CB 1.138 9 residues pruned to eliminate duplicates Z: 15 7.181 1.569 0.417 0.326 0.857 0.286 CB 1.219 15 residues pruned to eliminate duplicates Z: 11 4.414 1.481 0.767 0.275 0.600 0.300 O 1.147 11 residues pruned to eliminate duplicates Z: 6 3.299 1.511 0.166 0.659 1.000 0.600 CB 0.722 6 residues pruned to eliminate duplicates Z: 13 5.029 1.489 0.787 0.510 0.583 0.417 O 0.926 13 residues pruned to eliminate duplicates Z: 17 8.244 1.654 0.477 0.537 0.812 0.562 CB 1.002 17 residues pruned to eliminate duplicates Z: 13 11.894 1.724 0.450 0.727 0.917 0.583 CB 1.221 13 residues pruned to eliminate duplicates Z: 16 7.450 1.552 0.377 0.552 0.867 0.400 CB 0.988 16 residues pruned to eliminate duplicates Z: 14 6.824 1.686 0.254 0.642 0.923 0.692 CB 0.850 14 residues pruned to eliminate duplicates Z: 15 5.046 1.682 0.381 0.343 0.714 0.214 CB 0.964 15 residues pruned to eliminate duplicates Z: 15 12.005 1.684 0.504 0.745 0.857 0.786 CB 1.187 15 residues pruned to eliminate duplicates Z: 13 10.905 1.762 0.685 0.631 0.833 0.583 CB 1.125 13 residues pruned to eliminate duplicates Z: 15 11.751 1.677 0.511 0.766 0.857 0.643 CB 1.142 15 residues pruned to eliminate duplicates Z: 14 10.815 1.651 0.561 0.723 0.846 0.692 CB 1.124 14 residues pruned to eliminate duplicates Z: 8 2.839 1.408 0.423 0.392 0.714 0.429 CB 0.841 Z: 6 2.746 1.312 0.548 0.590 0.800 0.600 CB 0.693 6 residues pruned to eliminate duplicates Z: 8 2.974 1.310 0.498 0.331 0.857 0.714 CB 0.804 6 residues pruned to eliminate duplicates Z: 6 2.949 1.536 0.289 0.836 1.000 0.800 CB 0.498 Z: 9 5.010 1.568 0.391 0.880 1.000 1.000 CB 0.589 7 residues pruned to eliminate duplicates Z: 8 3.441 1.567 0.305 0.777 0.857 0.571 CB 0.581 7 residues pruned to eliminate duplicates Z: 8 7.480 1.626 0.447 0.878 1.000 0.857 CB 0.872 8 residues pruned to eliminate duplicates Z: 7 5.765 1.543 0.473 0.810 1.000 0.667 CB 0.790 6 residues pruned to eliminate duplicates Z: 7 3.106 1.382 0.447 0.798 1.000 0.500 CB 0.488 7 residues pruned to eliminate duplicates Z: 6 2.063 1.703 0.435 0.169 1.000 0.600 CB 0.564 5 residues pruned to eliminate duplicates Z: 6 2.986 1.669 0.607 0.334 0.800 0.800 CB 0.747 9 residues pruned to eliminate duplicates Z: 6 3.423 1.178 0.243 0.490 1.000 0.800 O 1.056 6 residues pruned to eliminate duplicates Z: 10 3.478 1.554 0.281 0.118 0.778 0.222 CB 1.213 20 residues pruned to eliminate duplicates Z: 6 4.646 1.323 0.607 0.335 1.000 1.000 O 1.171 Z: 13 10.621 1.689 0.544 0.638 1.000 0.500 CB 1.033 13 residues pruned to eliminate duplicates Z: 9 9.298 1.734 0.619 0.715 0.750 0.250 CB 1.286 9 residues pruned to eliminate duplicates Z: 15 12.400 1.727 0.483 0.572 0.929 0.429 CB 1.300 15 residues pruned to eliminate duplicates Z: 17 16.979 1.711 0.588 0.923 1.000 0.875 CB 1.098 18 residues pruned to eliminate duplicates Z: 16 13.552 1.665 0.514 0.864 1.000 0.667 CB 1.018 16 residues pruned to eliminate duplicates Z: 14 13.673 1.765 0.735 0.634 0.923 0.692 CB 1.183 14 residues pruned to eliminate duplicates Z: 14 9.713 1.797 0.455 0.669 0.846 0.308 CB 1.042 14 residues pruned to eliminate duplicates Z: 17 9.233 1.723 0.504 0.505 0.750 0.438 CB 1.181 17 residues pruned to eliminate duplicates Z: 17 8.235 1.754 0.528 0.541 0.812 0.250 CB 0.908 17 residues pruned to eliminate duplicates Z: 13 6.665 1.675 0.588 0.522 0.667 0.250 CB 1.062 13 residues pruned to eliminate duplicates Z: 12 8.072 1.763 0.612 0.712 0.909 0.545 CB 0.778 12 residues pruned to eliminate duplicates Z: 19 12.477 1.764 0.466 0.657 0.944 0.444 CB 1.041 19 residues pruned to eliminate duplicates Z: 6 7.053 1.721 0.320 0.572 1.000 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 6.971 1.662 0.669 0.547 0.833 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 21 13.524 1.696 0.537 0.768 0.900 0.650 CB 1.017 21 residues pruned to eliminate duplicates Z: 7 11.369 1.639 0.848 0.808 1.000 1.000 CB 1.172 7 residues pruned to eliminate duplicates Z: 20 13.545 1.708 0.711 0.731 0.895 0.632 CB 0.966 20 residues pruned to eliminate duplicates Z: 16 5.338 1.598 0.388 0.248 0.800 0.333 CB 1.039 8 residues pruned to eliminate duplicates Z: 6 3.202 1.425 0.062 0.249 1.000 0.600 CB 1.263 6 residues pruned to eliminate duplicates Z: 7 4.804 1.631 0.295 0.418 0.833 0.667 N 1.213 7 residues pruned to eliminate duplicates Z: 9 5.579 1.611 0.245 0.625 0.750 0.625 CB 1.165 9 residues pruned to eliminate duplicates Z: 12 8.461 1.623 0.157 0.788 1.000 0.727 CB 1.054 9 residues pruned to eliminate duplicates Z: 11 8.765 1.568 0.300 0.747 1.000 0.700 CB 1.090 11 residues pruned to eliminate duplicates Z: 26 6.861 1.481 0.243 0.379 0.760 0.360 N 1.115 20 residues pruned to eliminate duplicates Z: 10 7.429 1.621 0.116 0.815 0.889 0.667 CB 1.170 10 residues pruned to eliminate duplicates Z: 13 7.938 1.646 0.313 0.543 0.833 0.583 N 1.221 21 residues pruned to eliminate duplicates Z: 11 9.670 1.680 0.242 0.827 1.000 0.600 CB 1.105 11 residues pruned to eliminate duplicates Z: 8 7.331 1.718 0.477 0.821 1.000 1.000 CB 0.827 8 residues pruned to eliminate duplicates Z: 8 7.366 1.716 0.528 0.852 1.000 0.857 CB 0.785 8 residues pruned to eliminate duplicates Z: 21 9.158 1.537 0.563 0.553 0.900 0.550 CB 0.900 22 residues pruned to eliminate duplicates Z: 14 9.148 1.509 0.535 0.745 0.846 0.385 CB 1.039 14 residues pruned to eliminate duplicates Z: 16 9.201 1.622 0.459 0.545 0.867 0.600 CB 1.109 16 residues pruned to eliminate duplicates Z: 16 8.973 1.671 0.515 0.470 0.867 0.400 CB 1.088 15 residues pruned to eliminate duplicates Z: 7 2.523 1.425 0.378 0.362 0.833 0.667 CB 0.731 7 residues pruned to eliminate duplicates Z: 18 9.069 1.595 0.511 0.516 0.824 0.588 CB 1.092 18 residues pruned to eliminate duplicates Z: 15 10.666 1.729 0.595 0.530 0.857 0.571 CB 1.171 15 residues pruned to eliminate duplicates Z: 13 8.891 1.637 0.552 0.556 0.917 0.583 CB 1.044 13 residues pruned to eliminate duplicates Z: 8 6.230 1.393 0.677 0.730 0.857 0.714 CB 0.956 8 residues pruned to eliminate duplicates Z: 7 3.981 1.577 0.528 0.691 0.833 0.500 CB 0.680 7 residues pruned to eliminate duplicates Z: 8 5.029 1.392 0.339 0.750 1.000 0.714 CB 0.816 8 residues pruned to eliminate duplicates Z: 12 4.632 1.367 0.523 0.616 1.000 0.818 CB 0.601 6 residues pruned to eliminate duplicates Z: 6 4.397 1.593 0.553 0.787 0.800 0.600 CB 0.772 6 residues pruned to eliminate duplicates Z: 9 4.391 1.345 0.552 0.513 1.000 0.625 CB 0.734 9 residues pruned to eliminate duplicates Z: 27 17.315 1.840 0.776 0.434 0.885 0.654 CB 1.258 27 residues pruned to eliminate duplicates Z: 36 17.797 1.788 0.591 0.423 0.886 0.571 CB 1.293 36 residues pruned to eliminate duplicates Z: 6 4.349 1.521 0.627 0.420 0.800 0.600 CB 1.068 6 residues pruned to eliminate duplicates Z: 19 11.825 1.779 0.503 0.436 0.944 0.556 CB 1.179 19 residues pruned to eliminate duplicates Z: 18 12.816 1.800 0.431 0.465 1.000 0.647 CB 1.250 18 residues pruned to eliminate duplicates Z: 17 12.931 1.883 0.626 0.426 0.938 0.500 CB 1.216 17 residues pruned to eliminate duplicates Z: 21 10.925 1.818 0.507 0.433 0.850 0.450 CB 1.124 21 residues pruned to eliminate duplicates Z: 19 11.299 1.830 0.381 0.369 0.944 0.444 CB 1.285 19 residues pruned to eliminate duplicates Z: 21 12.897 1.814 0.601 0.295 0.950 0.400 CB 1.315 21 residues pruned to eliminate duplicates Z: 21 10.008 1.691 0.514 0.282 1.000 0.550 CB 1.118 21 residues pruned to eliminate duplicates Z: 21 12.679 1.840 0.500 0.416 0.900 0.550 CB 1.246 21 residues pruned to eliminate duplicates Z: 19 13.435 1.861 0.574 0.440 0.944 0.667 CB 1.217 19 residues pruned to eliminate duplicates Z: 18 7.772 1.777 0.433 0.261 0.765 0.412 CB 1.271 18 residues pruned to eliminate duplicates Z: 21 12.569 1.821 0.560 0.347 0.900 0.650 CB 1.297 21 residues pruned to eliminate duplicates Z: 22 11.467 1.849 0.648 0.321 0.810 0.619 CB 1.235 22 residues pruned to eliminate duplicates Z: 30 14.709 1.808 0.663 0.372 0.862 0.655 CB 1.209 30 residues pruned to eliminate duplicates Z: 26 17.027 1.855 0.637 0.382 0.960 0.760 CB 1.324 26 residues pruned to eliminate duplicates Z: 27 13.210 1.824 0.476 0.366 0.885 0.654 CB 1.256 27 residues pruned to eliminate duplicates Z: 13 8.330 1.706 0.225 0.518 1.000 0.667 CB 1.130 24 residues pruned to eliminate duplicates Z: 16 7.954 1.726 0.352 0.505 0.867 0.533 CB 1.010 16 residues pruned to eliminate duplicates Z: 16 8.171 1.771 0.328 0.523 0.867 0.600 CB 1.012 16 residues pruned to eliminate duplicates Z: 18 7.158 1.687 0.471 0.443 0.941 0.529 CB 0.788 18 residues pruned to eliminate duplicates 6 1.542 1.919 -0.045 0.223 0.800 0.600 CB 0.650 ? Z: 12 12.347 1.940 0.719 0.856 0.909 0.636 CB 0.905 12 residues pruned to eliminate duplicates Z: 16 15.159 1.877 0.682 0.672 0.867 0.467 CB 1.221 16 residues pruned to eliminate duplicates Z: 12 18.133 1.890 0.979 0.845 1.000 0.455 CB 1.087 12 residues pruned to eliminate duplicates Z: 12 13.423 1.925 0.490 0.780 0.818 0.636 CB 1.347 12 residues pruned to eliminate duplicates Z: 18 12.566 1.885 0.591 0.717 0.941 0.647 CB 0.887 18 residues pruned to eliminate duplicates Z: 11 13.934 1.950 0.623 0.777 0.900 0.400 CB 1.211 11 residues pruned to eliminate duplicates Z: 13 14.211 1.987 0.565 0.767 1.000 0.583 CB 1.041 13 residues pruned to eliminate duplicates Z: 10 15.139 1.962 0.839 0.701 0.889 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 16 11.214 1.826 0.719 0.667 0.867 0.467 CB 0.912 16 residues pruned to eliminate duplicates Z: 24 9.356 1.569 0.732 0.331 0.739 0.391 CB 1.169 8 residues pruned to eliminate duplicates Z: 13 15.489 1.821 0.981 0.854 0.833 0.583 CB 1.099 13 residues pruned to eliminate duplicates Z: 12 8.246 1.619 0.866 0.576 0.636 0.455 N 1.202 12 residues pruned to eliminate duplicates Z: 31 16.258 1.813 0.605 0.532 0.867 0.500 CB 1.141 37 residues pruned to eliminate duplicates Z: 19 14.518 1.799 0.705 0.670 0.889 0.667 CB 1.072 19 residues pruned to eliminate duplicates Z: 21 18.701 1.854 0.923 0.658 0.850 0.700 CB 1.191 21 residues pruned to eliminate duplicates Z: 28 13.848 1.771 0.731 0.448 0.963 0.519 CB 0.953 28 residues pruned to eliminate duplicates Z: 13 9.410 1.705 0.665 0.312 0.833 0.583 N 1.414 Z: 8 4.218 1.409 0.786 0.437 0.857 0.714 N 0.788 8 residues pruned to eliminate duplicates Z: 10 9.697 1.824 0.344 0.559 0.889 0.556 CB 1.400 10 residues pruned to eliminate duplicates Z: 8 11.987 1.876 0.501 0.621 1.000 0.714 N 1.435 8 residues pruned to eliminate duplicates Z: 13 7.120 1.606 0.456 0.475 0.833 0.583 CB 1.082 13 residues pruned to eliminate duplicates Z: 12 9.564 1.650 0.391 0.625 0.909 0.727 N 1.228 12 residues pruned to eliminate duplicates Z: 19 10.343 1.730 0.440 0.499 0.778 0.667 CB 1.259 31 residues pruned to eliminate duplicates Z: 6 5.693 1.556 0.518 0.429 1.000 0.800 N 1.160 6 residues pruned to eliminate duplicates Z: 11 5.767 1.712 0.433 0.208 0.900 0.300 CB 1.168 11 residues pruned to eliminate duplicates Z: 8 6.535 1.403 0.610 0.680 1.000 0.571 CB 0.926 8 residues pruned to eliminate duplicates Z: 12 3.976 1.379 0.689 0.290 0.727 0.455 CB 0.896 12 residues pruned to eliminate duplicates Z: 7 6.978 1.585 0.566 0.584 0.833 0.667 CB 1.270 7 residues pruned to eliminate duplicates Z: 12 11.624 1.649 0.309 0.841 0.909 0.818 CB 1.331 10 residues pruned to eliminate duplicates Z: 12 16.013 1.714 0.474 0.870 1.000 0.727 N 1.394 12 residues pruned to eliminate duplicates Z: 17 14.458 1.768 0.574 0.611 1.000 0.750 CB 1.169 21 residues pruned to eliminate duplicates Z: 11 16.388 1.639 0.785 0.791 1.000 0.600 N 1.372 11 residues pruned to eliminate duplicates Z: 13 12.578 1.592 0.517 0.735 0.917 0.667 CB 1.328 13 residues pruned to eliminate duplicates Z: 8 12.559 1.949 0.732 0.584 0.857 0.571 CB 1.513 8 residues pruned to eliminate duplicates Z: 9 13.258 1.737 0.861 0.578 0.875 0.625 O 1.537 9 residues pruned to eliminate duplicates Z: 9 14.890 1.895 0.299 0.851 1.000 0.625 CB 1.584 9 residues pruned to eliminate duplicates Z: 9 9.042 1.759 0.328 0.612 0.875 0.500 CA 1.406 9 residues pruned to eliminate duplicates Z: 24 14.212 1.748 0.491 0.482 0.913 0.696 CB 1.269 24 residues pruned to eliminate duplicates Z: 17 12.460 1.836 0.661 0.449 0.938 0.500 CB 1.148 17 residues pruned to eliminate duplicates Z: 11 5.794 1.761 0.895 0.388 0.700 0.500 CB 0.883 11 residues pruned to eliminate duplicates Z: 27 15.921 1.699 0.675 0.519 0.846 0.654 CB 1.272 27 residues pruned to eliminate duplicates Z: 25 15.111 1.765 0.627 0.507 0.917 0.625 CB 1.163 25 residues pruned to eliminate duplicates Z: 31 14.518 1.695 0.466 0.524 0.867 0.500 CB 1.202 31 residues pruned to eliminate duplicates Z: 13 6.796 1.517 0.265 0.675 0.917 0.500 CB 0.949 10 residues pruned to eliminate duplicates Z: 12 7.273 1.511 0.503 0.636 0.909 0.545 CB 0.935 12 residues pruned to eliminate duplicates Z: 15 6.835 1.657 0.583 0.406 0.857 0.500 CB 0.897 15 residues pruned to eliminate duplicates Z: 17 8.547 1.670 0.608 0.470 0.875 0.438 CB 0.938 17 residues pruned to eliminate duplicates Z: 23 7.901 1.650 0.322 0.319 0.864 0.364 CB 1.093 23 residues pruned to eliminate duplicates Z: 11 2.747 1.604 0.338 0.263 0.600 0.300 CB 0.885 11 residues pruned to eliminate duplicates Z: 15 7.065 1.716 0.660 0.349 0.786 0.357 CB 0.993 15 residues pruned to eliminate duplicates 426 residues left after pruning, divided into chains as follows: A: 7 B: 17 C: 6 D: 14 E: 85 F: 49 G: 12 H: 19 I: 10 J: 31 K: 10 L: 20 M: 14 N: 6 O: 13 P: 42 Q: 7 R: 24 S: 40 CC for partial structure against native data = 35.16 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.443, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2010 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 488 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 14.050 1.858 0.701 0.420 0.957 0.478 CB 1.053 B: 7 23.528 1.998 1.147 0.855 1.000 0.667 N 1.653 C: 13 17.083 1.945 0.438 0.894 1.000 0.917 CB 1.265 D: 13 18.747 1.937 0.481 0.870 1.000 0.917 CB 1.378 12 residues pruned to eliminate duplicates E: 16 21.300 1.818 0.819 0.907 0.933 0.800 CB 1.266 F: 10 15.292 1.829 0.468 0.872 1.000 0.889 CB 1.384 G: 17 14.735 1.648 0.447 0.771 0.938 0.625 CB 1.296 12 residues pruned to eliminate duplicates H: 13 10.028 1.892 0.673 0.354 0.917 0.583 CB 1.168 10 residues pruned to eliminate duplicates I: 8 13.932 1.919 0.527 0.906 1.000 1.000 CB 1.278 8 residues pruned to eliminate duplicates J: 13 10.822 1.539 0.782 0.752 0.917 0.750 N 0.992 K: 7 5.883 1.783 0.702 0.225 0.667 0.500 N 1.639 L: 9 13.348 1.768 0.522 0.854 1.000 0.875 N 1.295 9 residues pruned to eliminate duplicates M: 10 6.080 1.849 -0.148 0.900 1.000 1.000 CB 0.918 N: 10 6.426 1.642 0.442 0.344 1.000 0.556 CB 1.072 O: 13 11.270 1.635 0.733 0.758 0.917 0.583 CB 0.996 P: 20 25.223 1.860 0.717 0.868 1.000 0.789 CB 1.324 16 residues pruned to eliminate duplicates Q: 8 7.327 1.766 0.375 0.879 1.000 0.857 CB 0.827 7 residues pruned to eliminate duplicates R: 12 11.908 1.780 0.618 0.806 1.000 0.818 CB 0.955 12 residues pruned to eliminate duplicates S: 7 15.294 1.861 0.627 0.881 1.000 0.833 CB 1.493 7 residues pruned to eliminate duplicates T: 16 14.927 1.810 0.505 0.903 0.933 0.867 CB 1.080 10 residues pruned to eliminate duplicates U: 11 7.500 1.506 0.410 0.820 0.900 0.900 CB 0.941 V: 11 13.119 1.805 0.295 0.878 1.000 0.900 CB 1.288 W: 34 22.684 1.918 0.608 0.548 0.970 0.636 CB 1.260 31 residues pruned to eliminate duplicates X: 6 6.765 1.652 0.270 0.805 1.000 1.000 CB 1.106 Y: 12 14.845 1.691 0.676 0.892 0.909 0.727 N 1.248 10 residues pruned to eliminate duplicates Z: 8 3.280 1.667 0.214 0.597 1.000 0.714 CB 0.558 Z: 9 11.596 1.721 1.278 0.886 1.000 0.875 CB 0.754 Z: 16 24.026 1.857 0.568 0.870 1.000 0.867 CA 1.555 17 residues pruned to eliminate duplicates Z: 8 5.773 1.803 0.144 0.727 0.857 0.429 CB 1.006 8 residues pruned to eliminate duplicates Z: 10 9.896 1.745 0.362 0.727 0.889 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 29 12.382 1.776 0.754 0.451 0.821 0.464 CB 0.962 32 residues pruned to eliminate duplicates Z: 12 10.917 1.683 0.430 0.813 0.818 0.818 CB 1.272 12 residues pruned to eliminate duplicates Z: 20 11.995 1.692 0.289 0.904 1.000 0.737 CB 0.898 19 residues pruned to eliminate duplicates Z: 24 8.470 1.601 0.519 0.281 0.739 0.391 CB 1.258 Z: 18 9.224 1.722 0.659 0.393 0.941 0.647 CB 0.932 Z: 14 17.482 1.908 0.729 0.809 0.923 0.846 CB 1.217 13 residues pruned to eliminate duplicates Z: 10 10.171 1.546 0.680 0.839 0.889 0.333 CB 1.097 Z: 8 7.750 1.578 0.339 0.744 0.857 0.714 N 1.300 8 residues pruned to eliminate duplicates Z: 7 5.391 1.586 0.260 0.382 1.000 0.333 CA 1.249 7 residues pruned to eliminate duplicates Z: 13 16.001 1.805 0.570 0.831 0.917 0.750 CB 1.336 13 residues pruned to eliminate duplicates Z: 11 15.771 1.813 0.840 0.885 0.900 0.900 CB 1.199 7 residues pruned to eliminate duplicates Z: 6 5.931 1.826 0.051 0.810 1.000 0.800 CB 1.055 6 residues pruned to eliminate duplicates Z: 8 6.107 1.860 0.497 0.585 0.857 0.429 CB 0.892 Z: 9 14.040 1.851 0.394 0.850 1.000 0.875 CB 1.425 9 residues pruned to eliminate duplicates Z: 8 6.811 1.676 0.321 0.782 1.000 0.857 CB 0.907 8 residues pruned to eliminate duplicates Z: 11 11.474 1.726 0.602 0.756 0.900 0.800 CB 1.161 11 residues pruned to eliminate duplicates Z: 10 12.330 1.889 0.305 0.906 1.000 0.889 CB 1.185 10 residues pruned to eliminate duplicates Z: 12 16.549 1.712 0.674 0.856 1.000 1.000 CB 1.284 12 residues pruned to eliminate duplicates Z: 25 15.809 1.813 0.735 0.525 0.792 0.625 CB 1.264 25 residues pruned to eliminate duplicates Z: 16 14.477 1.790 0.412 0.906 1.000 0.867 CB 1.052 16 residues pruned to eliminate duplicates Z: 18 10.874 1.667 0.550 0.453 0.824 0.412 CB 1.300 18 residues pruned to eliminate duplicates Z: 14 3.393 1.549 0.365 0.479 0.692 0.462 CB 0.657 Z: 15 18.946 1.754 0.643 0.907 1.000 0.786 CB 1.249 14 residues pruned to eliminate duplicates Z: 11 10.151 1.659 0.629 0.860 0.900 0.500 CB 0.971 11 residues pruned to eliminate duplicates Z: 14 12.860 1.846 0.362 0.761 0.923 0.692 CB 1.218 14 residues pruned to eliminate duplicates Z: 6 5.114 1.376 0.372 0.840 1.000 0.800 CB 0.904 Z: 12 7.711 1.749 0.598 0.271 0.909 0.364 CB 1.188 12 residues pruned to eliminate duplicates Z: 8 4.950 1.493 0.472 0.508 0.857 0.571 CB 0.986 8 residues pruned to eliminate duplicates Z: 28 14.723 1.805 0.436 0.535 0.815 0.556 CB 1.297 24 residues pruned to eliminate duplicates Z: 33 14.504 1.802 0.678 0.382 0.844 0.594 CB 1.139 51 residues pruned to eliminate duplicates Z: 7 3.686 0.957 0.474 0.779 1.000 0.667 N 0.835 7 residues pruned to eliminate duplicates Z: 8 16.304 1.855 0.872 0.879 1.000 1.000 CB 1.287 8 residues pruned to eliminate duplicates Z: 8 9.434 1.562 0.780 0.799 1.000 0.571 O 0.987 10 residues pruned to eliminate duplicates Z: 21 22.600 1.800 0.545 0.870 1.000 0.900 CB 1.327 21 residues pruned to eliminate duplicates Z: 6 3.369 1.498 0.192 0.462 0.800 0.400 CB 1.097 Z: 17 14.669 1.754 0.452 0.851 1.000 0.688 CB 1.067 16 residues pruned to eliminate duplicates Z: 6 3.959 1.619 0.620 0.731 0.600 0.600 CB 0.914 Z: 6 4.826 1.750 0.462 0.411 0.800 0.600 CB 1.157 Z: 8 5.677 1.662 0.581 0.496 0.571 0.571 CB 1.436 Z: 9 14.711 1.788 0.722 0.841 1.000 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 9 7.694 1.619 0.475 0.415 1.000 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 7 4.795 1.504 0.327 0.564 0.833 0.667 CB 1.106 Z: 9 14.142 1.763 0.615 0.761 1.000 0.750 CB 1.393 9 residues pruned to eliminate duplicates Z: 14 11.753 1.892 0.492 0.820 0.923 0.769 CB 0.948 14 residues pruned to eliminate duplicates Z: 8 8.363 1.679 0.461 0.785 1.000 1.000 CB 1.003 8 residues pruned to eliminate duplicates Z: 6 4.075 1.616 0.554 0.722 0.800 0.400 CB 0.743 Z: 12 15.851 1.761 0.762 0.894 0.909 0.909 CB 1.215 12 residues pruned to eliminate duplicates 6 1.300 1.379 0.130 0.358 0.800 0.200 N 0.544 ? Z: 8 6.141 1.855 0.443 0.550 0.714 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 12 7.279 1.499 0.285 0.577 0.909 0.545 O 1.163 7 residues pruned to eliminate duplicates Z: 12 3.860 1.697 0.280 0.286 0.818 0.455 CB 0.833 Z: 9 11.980 1.800 0.611 0.862 1.000 0.875 CB 1.072 9 residues pruned to eliminate duplicates Z: 16 5.735 1.638 0.447 0.306 0.733 0.533 CB 1.057 Z: 8 8.420 1.685 0.664 0.702 0.857 0.714 CB 1.102 8 residues pruned to eliminate duplicates Z: 8 8.395 1.595 0.586 0.851 1.000 0.857 CB 0.929 Z: 10 5.867 1.544 0.511 0.531 1.000 0.444 CB 0.813 Z: 6 4.475 1.678 0.295 0.366 1.000 0.600 CB 1.063 Z: 7 3.617 1.730 0.062 0.258 0.833 0.500 CB 1.273 Z: 9 13.301 1.909 0.650 0.868 1.000 0.875 CB 1.092 9 residues pruned to eliminate duplicates Z: 10 6.064 1.432 0.480 0.609 0.889 0.667 CB 0.967 8 residues pruned to eliminate duplicates Z: 9 4.535 1.652 0.058 0.429 1.000 0.750 CB 0.988 Z: 8 4.304 1.432 0.570 0.318 0.714 0.286 O 1.240 Z: 17 22.010 1.806 1.065 0.893 0.938 0.500 CB 1.130 17 residues pruned to eliminate duplicates Z: 13 20.458 1.982 0.667 0.922 1.000 0.833 CB 1.256 13 residues pruned to eliminate duplicates Z: 10 12.734 1.766 0.569 0.897 0.889 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 14 15.204 1.745 0.711 0.884 1.000 0.769 CB 1.021 14 residues pruned to eliminate duplicates Z: 26 12.489 1.751 0.461 0.543 0.760 0.560 CB 1.232 26 residues pruned to eliminate duplicates Z: 9 11.148 1.735 0.541 0.815 0.875 0.375 CB 1.281 9 residues pruned to eliminate duplicates Z: 9 8.815 1.683 0.133 0.841 1.000 0.625 CB 1.218 9 residues pruned to eliminate duplicates Z: 7 3.833 1.635 0.517 0.399 0.500 0.500 C 1.404 Z: 7 2.896 1.482 0.576 0.808 1.000 0.833 CB 0.387 Z: 6 5.172 1.531 0.670 0.569 0.800 0.400 CB 1.058 6 residues pruned to eliminate duplicates Z: 11 17.426 1.810 0.593 0.919 1.000 0.800 CB 1.347 12 residues pruned to eliminate duplicates Z: 12 15.067 1.721 0.435 0.871 1.000 0.727 CB 1.342 12 residues pruned to eliminate duplicates 7 1.789 1.392 0.478 0.325 0.500 0.333 CB 0.861 ? 6 1.334 1.317 0.272 0.296 0.600 0.600 CB 0.745 ? Z: 19 11.008 1.783 0.636 0.327 0.944 0.500 CB 1.138 Z: 8 3.556 1.688 0.174 0.356 0.857 0.571 CB 0.925 8 residues pruned to eliminate duplicates Z: 13 19.369 1.717 0.809 0.890 1.000 0.833 CB 1.295 11 residues pruned to eliminate duplicates Z: 35 16.440 1.776 0.311 0.515 0.941 0.588 CB 1.268 38 residues pruned to eliminate duplicates 6 1.235 1.210 0.132 0.525 1.000 0.600 N 0.393 ? Z: 10 15.385 1.774 0.390 0.868 1.000 0.889 N 1.520 10 residues pruned to eliminate duplicates 6 1.414 1.138 0.048 0.615 1.000 0.600 N 0.476 ? Z: 8 4.569 1.904 0.188 0.852 1.000 1.000 CB 0.565 Z: 9 2.625 1.502 0.209 0.306 0.625 0.500 CB 1.015 Z: 6 2.038 1.253 0.439 0.594 0.800 0.800 CB 0.577 Z: 12 14.653 1.940 0.609 0.853 1.000 0.455 CB 1.046 12 residues pruned to eliminate duplicates Z: 10 21.738 1.888 1.267 0.861 0.889 0.778 CB 1.399 10 residues pruned to eliminate duplicates Z: 12 16.357 1.774 0.365 0.881 1.000 0.636 CB 1.475 12 residues pruned to eliminate duplicates Z: 6 2.454 1.329 0.122 0.467 1.000 0.800 N 0.761 Z: 6 3.080 1.588 0.657 0.300 0.600 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 8 4.397 1.522 1.035 0.791 0.714 0.429 CB 0.582 8 residues pruned to eliminate duplicates Z: 11 15.752 1.754 0.737 0.850 1.000 0.800 CB 1.212 11 residues pruned to eliminate duplicates Z: 9 4.948 1.724 0.387 0.819 0.875 0.625 CB 0.634 Z: 6 4.723 1.674 0.054 0.551 1.000 0.600 CB 1.139 6 1.719 1.329 0.482 0.552 1.000 0.400 CB 0.371 ? Z: 8 4.284 1.498 0.437 0.903 1.000 1.000 CB 0.536 Z: 6 3.720 1.479 0.483 0.858 1.000 1.000 CB 0.558 Z: 15 13.073 1.903 0.492 0.707 0.857 0.571 CB 1.190 13 residues pruned to eliminate duplicates Z: 7 2.406 1.740 0.064 0.779 1.000 0.667 CB 0.415 Z: 11 6.779 1.454 0.588 0.822 0.900 0.700 CB 0.781 Z: 18 27.427 1.763 0.985 0.868 1.000 0.588 CB 1.390 19 residues pruned to eliminate duplicates Z: 7 5.523 1.539 0.339 0.452 1.000 0.667 CB 1.150 Z: 8 4.500 1.459 0.793 0.273 0.714 0.429 N 1.178 Z: 30 14.534 1.808 0.623 0.395 0.828 0.483 CB 1.242 30 residues pruned to eliminate duplicates Z: 8 3.660 1.485 0.491 0.211 0.714 0.429 O 1.231 Z: 10 10.151 1.661 0.431 0.854 1.000 0.889 CB 1.051 7 residues pruned to eliminate duplicates Z: 7 5.442 1.567 0.527 0.773 0.833 0.667 CB 0.875 7 residues pruned to eliminate duplicates Z: 11 4.968 1.748 0.389 0.476 0.900 0.700 CB 0.737 20 residues pruned to eliminate duplicates Z: 11 2.881 1.550 0.329 0.223 0.700 0.600 CB 0.874 Z: 14 15.116 1.709 0.788 0.834 1.000 0.769 CB 1.028 14 residues pruned to eliminate duplicates Z: 7 4.026 1.524 0.696 0.660 0.667 0.667 CB 0.822 7 residues pruned to eliminate duplicates Z: 13 8.013 1.515 0.812 0.449 0.833 0.333 CB 1.065 Z: 10 9.002 1.752 0.741 0.840 0.889 0.556 CB 0.826 10 residues pruned to eliminate duplicates Z: 14 9.568 1.796 0.449 0.796 0.846 0.692 CB 0.930 14 residues pruned to eliminate duplicates Z: 8 11.220 1.609 0.494 0.810 1.000 0.857 CB 1.347 8 residues pruned to eliminate duplicates Z: 9 6.726 1.660 0.626 0.867 0.875 0.875 CB 0.736 9 residues pruned to eliminate duplicates Z: 9 4.248 1.728 0.084 0.450 0.750 0.625 CB 1.126 Z: 8 6.642 1.799 0.413 0.584 0.714 0.571 CB 1.275 Z: 7 5.442 1.863 0.481 0.821 1.000 0.833 CB 0.610 8 residues pruned to eliminate duplicates Z: 6 4.420 1.584 0.220 0.456 0.800 0.600 N 1.337 Z: 9 7.425 1.686 0.609 0.537 0.875 0.750 CB 1.067 9 residues pruned to eliminate duplicates Z: 8 4.966 1.726 0.136 0.420 0.857 0.714 CB 1.215 8 residues pruned to eliminate duplicates Z: 13 18.669 1.815 0.507 0.921 1.000 1.000 CB 1.386 13 residues pruned to eliminate duplicates Z: 12 8.500 1.559 0.546 0.591 0.818 0.727 CB 1.191 11 residues pruned to eliminate duplicates Z: 6 3.017 1.481 0.995 0.244 0.800 0.400 N 0.767 Z: 8 5.605 1.692 0.545 0.487 0.714 0.571 CB 1.150 6 residues pruned to eliminate duplicates Z: 7 3.308 1.708 0.092 0.720 0.833 0.833 CB 0.712 Z: 7 2.502 1.679 0.076 0.438 0.833 0.333 CB 0.723 Z: 9 6.465 1.386 0.782 0.810 0.875 0.500 CB 0.808 9 residues pruned to eliminate duplicates Z: 9 2.356 1.500 0.171 0.410 0.750 0.375 CB 0.695 7 1.715 1.350 0.414 0.269 0.667 0.500 CB 0.716 ? 8 1.478 1.754 0.617 0.882 1.000 0.857 CB 0.143 ? Z: 21 24.583 1.763 0.677 0.815 1.000 0.750 CB 1.415 18 residues pruned to eliminate duplicates Z: 8 4.307 1.428 0.581 0.387 0.857 0.429 O 0.949 8 residues pruned to eliminate duplicates Z: 9 2.497 1.485 0.194 0.465 0.625 0.375 CB 0.826 Z: 12 15.989 1.685 0.519 0.851 1.000 0.818 CB 1.395 10 residues pruned to eliminate duplicates Z: 7 4.284 1.239 0.689 0.399 1.000 0.667 CB 0.929 Z: 9 3.862 1.670 0.398 0.500 0.875 0.500 CB 0.668 Z: 6 2.792 1.259 0.441 0.488 0.800 0.800 CB 0.871 Z: 9 7.172 1.632 0.669 0.404 1.000 0.375 N 1.030 Z: 6 2.676 1.371 0.426 0.428 0.600 0.400 CB 1.099 Z: 10 3.807 1.510 0.393 0.222 0.667 0.333 N 1.253 Z: 13 17.212 1.918 1.041 0.876 0.833 0.333 CB 1.107 13 residues pruned to eliminate duplicates Z: 15 13.544 1.774 0.461 0.829 1.000 0.714 CB 1.051 15 residues pruned to eliminate duplicates 6 1.592 1.340 0.064 0.298 0.800 0.400 C 0.782 ? Z: 9 15.138 1.845 0.853 0.903 1.000 0.875 CB 1.115 9 residues pruned to eliminate duplicates Z: 13 18.712 1.773 1.037 0.874 0.917 0.417 CB 1.187 13 residues pruned to eliminate duplicates Z: 26 14.874 1.661 0.613 0.542 0.840 0.600 CB 1.268 22 residues pruned to eliminate duplicates Z: 8 9.893 1.764 0.704 0.674 0.857 0.714 CB 1.237 7 residues pruned to eliminate duplicates Z: 12 3.375 1.443 0.581 0.157 0.636 0.364 CB 1.066 Z: 14 4.559 1.536 0.409 0.330 0.538 0.308 N 1.308 22 residues pruned to eliminate duplicates Z: 6 3.145 1.542 0.390 0.306 0.800 0.200 O 1.017 6 0.960 1.094 0.109 0.293 0.800 0.600 C 0.558 ? Z: 7 5.886 1.694 0.449 0.691 0.833 0.833 CB 0.987 8 residues pruned to eliminate duplicates Z: 9 10.673 1.590 0.692 0.884 1.000 1.000 CB 1.013 6 residues pruned to eliminate duplicates Z: 6 2.324 1.389 0.287 0.793 0.800 0.800 CB 0.562 4 residues pruned to eliminate duplicates Z: 8 3.508 1.328 0.573 0.280 0.857 0.571 CB 0.950 Z: 7 7.041 1.371 0.582 0.753 1.000 0.333 O 1.057 Z: 6 4.381 1.668 0.246 0.449 1.000 0.800 CB 0.994 6 residues pruned to eliminate duplicates Z: 9 6.147 1.694 0.450 0.612 1.000 0.625 CB 0.796 18 residues pruned to eliminate duplicates Z: 7 6.840 1.666 0.524 0.501 1.000 0.667 CB 1.099 5 residues pruned to eliminate duplicates Z: 6 2.402 1.297 0.698 0.653 0.800 0.600 CB 0.529 Z: 6 3.028 1.647 0.524 0.764 1.000 0.800 CB 0.427 Z: 15 15.514 1.662 0.785 0.801 0.929 0.786 CB 1.157 15 residues pruned to eliminate duplicates Z: 8 4.298 1.427 0.152 0.699 0.857 0.714 CB 0.962 Z: 14 6.652 1.586 0.513 0.328 0.846 0.462 CB 1.097 14 residues pruned to eliminate duplicates Z: 16 15.626 1.985 0.677 0.605 0.933 0.867 CB 1.176 15 residues pruned to eliminate duplicates Z: 10 7.633 1.746 0.401 0.705 0.889 0.556 CB 0.971 Z: 55 30.043 1.844 0.849 0.626 0.944 0.519 CB 1.128 77 residues pruned to eliminate duplicates Z: 12 12.250 1.682 0.310 0.906 1.000 0.909 CB 1.193 12 residues pruned to eliminate duplicates Z: 11 11.773 1.725 0.708 0.792 0.700 0.500 CB 1.398 11 residues pruned to eliminate duplicates Z: 9 9.367 1.732 0.697 0.513 1.000 0.625 CB 1.113 7 residues pruned to eliminate duplicates 6 1.947 1.669 -0.132 0.486 0.800 0.600 CB 0.762 ? Z: 14 6.915 1.713 0.584 0.673 0.923 0.769 CB 0.653 Z: 18 4.455 1.577 0.340 0.231 0.706 0.471 CB 0.990 6 residues pruned to eliminate duplicates Z: 10 3.329 1.438 0.391 0.257 0.778 0.444 CB 0.941 Z: 8 3.171 1.662 -0.002 0.282 0.857 0.286 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 5.202 1.633 0.914 0.564 0.833 0.667 CB 0.766 7 residues pruned to eliminate duplicates Z: 9 3.374 1.624 0.397 0.319 0.875 0.500 CB 0.733 Z: 6 3.751 1.506 0.588 0.275 0.800 0.800 CB 1.131 Z: 10 2.944 1.448 0.161 0.409 0.778 0.667 CB 0.827 6 residues pruned to eliminate duplicates Z: 6 5.324 1.396 0.318 0.767 1.000 0.400 O 1.021 6 residues pruned to eliminate duplicates Z: 10 3.576 1.563 0.425 0.517 0.778 0.556 CB 0.677 Z: 8 4.751 1.462 0.419 0.356 0.857 0.429 O 1.180 4 residues pruned to eliminate duplicates Z: 6 2.652 1.302 0.274 0.630 0.800 0.600 N 0.791 Z: 10 8.212 1.789 0.570 0.883 0.889 0.667 CB 0.793 10 residues pruned to eliminate duplicates Z: 9 4.239 1.626 0.533 0.517 0.875 0.625 CB 0.676 7 residues pruned to eliminate duplicates Z: 10 12.113 1.717 0.536 0.872 0.889 0.778 N 1.255 10 residues pruned to eliminate duplicates Z: 14 3.907 1.414 0.418 0.376 0.538 0.462 N 1.145 14 residues pruned to eliminate duplicates Z: 7 4.032 1.364 0.332 0.493 0.833 0.500 CB 1.095 Z: 8 10.404 1.756 0.363 0.651 1.000 0.429 O 1.428 8 residues pruned to eliminate duplicates Z: 8 9.764 1.498 0.886 0.798 0.857 0.571 N 1.174 8 residues pruned to eliminate duplicates Z: 11 4.051 1.568 0.688 0.791 0.900 0.400 CB 0.416 Z: 9 2.769 1.540 0.281 0.309 0.750 0.250 CB 0.818 Z: 7 5.907 1.663 0.392 0.749 0.833 0.667 CB 1.001 6 residues pruned to eliminate duplicates Z: 10 5.742 1.628 0.761 0.868 0.889 0.778 CB 0.549 14 residues pruned to eliminate duplicates Z: 11 15.093 1.666 0.766 0.828 1.000 0.800 N 1.221 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.130 1.593 0.010 0.441 0.833 0.667 N 1.013 7 residues pruned to eliminate duplicates 6 1.321 1.715 -0.211 0.311 0.600 0.600 CB 0.897 ? Z: 9 4.615 1.500 0.519 0.372 0.750 0.375 N 1.095 8 residues pruned to eliminate duplicates Z: 14 14.345 1.666 0.443 0.776 1.000 0.692 CB 1.298 21 residues pruned to eliminate duplicates Z: 13 7.046 1.603 0.366 0.742 0.833 0.667 CB 0.898 13 residues pruned to eliminate duplicates Z: 8 3.256 1.522 0.223 0.529 0.714 0.429 CB 0.899 8 residues pruned to eliminate duplicates Z: 10 7.746 1.579 0.371 0.744 1.000 1.000 CB 0.958 10 residues pruned to eliminate duplicates Z: 7 4.470 1.587 0.116 0.517 0.833 0.500 O 1.215 7 residues pruned to eliminate duplicates Z: 8 7.902 1.598 0.301 0.714 1.000 1.000 O 1.183 8 residues pruned to eliminate duplicates Z: 9 6.401 1.620 0.407 0.649 0.750 0.625 CB 1.152 9 residues pruned to eliminate duplicates Z: 10 12.294 1.726 0.582 0.727 0.889 0.667 CB 1.376 10 residues pruned to eliminate duplicates Z: 9 7.375 1.580 0.340 0.745 0.750 0.625 O 1.319 9 residues pruned to eliminate duplicates Z: 10 14.064 1.725 0.574 0.782 1.000 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 9 14.232 1.619 0.689 0.876 1.000 0.875 CB 1.337 9 residues pruned to eliminate duplicates Z: 11 13.843 1.600 0.673 0.901 1.000 1.000 CB 1.168 9 residues pruned to eliminate duplicates Z: 11 13.698 1.513 0.749 0.844 1.000 0.900 N 1.219 11 residues pruned to eliminate duplicates Z: 11 11.568 1.593 0.790 0.779 0.900 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 6 4.439 1.444 0.060 0.857 1.000 0.600 C 0.955 6 residues pruned to eliminate duplicates Z: 6 5.711 1.422 0.180 0.834 1.000 0.600 C 1.141 6 residues pruned to eliminate duplicates Z: 14 6.136 1.729 0.142 0.293 0.846 0.385 CB 1.284 14 residues pruned to eliminate duplicates Z: 10 5.652 1.697 0.304 0.320 0.778 0.444 CB 1.335 17 residues pruned to eliminate duplicates Z: 14 8.235 1.761 0.313 0.292 0.846 0.462 CB 1.476 14 residues pruned to eliminate duplicates Z: 15 10.100 1.764 0.483 0.305 0.857 0.357 N 1.494 13 residues pruned to eliminate duplicates Z: 10 8.198 1.508 0.463 0.558 0.889 0.556 N 1.317 10 residues pruned to eliminate duplicates Z: 15 7.805 1.641 0.438 0.320 0.857 0.500 N 1.258 15 residues pruned to eliminate duplicates Z: 17 8.539 1.642 0.695 0.280 0.750 0.438 N 1.311 15 residues pruned to eliminate duplicates Z: 7 6.403 1.604 0.567 0.550 0.833 0.500 N 1.189 7 residues pruned to eliminate duplicates Z: 16 6.813 1.714 0.374 0.258 0.800 0.467 CB 1.232 16 residues pruned to eliminate duplicates Z: 16 5.893 1.682 0.333 0.229 0.733 0.333 CB 1.269 16 residues pruned to eliminate duplicates Z: 13 6.130 1.686 0.408 0.314 0.667 0.250 CB 1.374 13 residues pruned to eliminate duplicates Z: 21 7.372 1.609 0.468 0.213 0.750 0.250 N 1.306 21 residues pruned to eliminate duplicates Z: 8 5.832 1.728 0.479 0.410 0.714 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 10 5.193 1.629 0.158 0.414 0.889 0.333 CB 1.130 Z: 6 4.089 1.395 0.460 0.325 1.000 0.400 N 1.088 5 residues pruned to eliminate duplicates 6 1.227 1.199 0.380 0.209 0.600 0.000 CB 0.779 ? Z: 10 16.740 1.999 0.775 0.753 1.000 0.778 CB 1.256 11 residues pruned to eliminate duplicates Z: 16 18.428 1.870 0.461 0.806 1.000 0.800 CB 1.334 16 residues pruned to eliminate duplicates Z: 13 8.743 1.844 0.722 0.460 0.833 0.583 CB 0.993 12 residues pruned to eliminate duplicates Z: 16 16.996 1.682 0.483 0.791 0.933 0.800 CB 1.460 16 residues pruned to eliminate duplicates Z: 11 19.110 2.044 0.669 0.674 1.000 0.800 CB 1.510 11 residues pruned to eliminate duplicates Z: 14 13.394 1.817 0.697 0.575 1.000 0.769 CB 1.121 14 residues pruned to eliminate duplicates Z: 13 14.362 1.892 0.859 0.643 0.917 0.667 CB 1.125 13 residues pruned to eliminate duplicates Z: 19 25.016 1.865 0.617 0.861 1.000 0.722 CB 1.436 19 residues pruned to eliminate duplicates Z: 19 16.517 1.909 0.670 0.696 0.889 0.833 CB 1.148 19 residues pruned to eliminate duplicates Z: 16 18.288 1.895 0.603 0.734 0.933 0.667 CB 1.350 16 residues pruned to eliminate duplicates Z: 22 24.348 1.921 0.810 0.757 1.000 0.762 CB 1.216 22 residues pruned to eliminate duplicates Z: 22 24.863 1.920 0.793 0.761 1.000 0.857 CB 1.250 22 residues pruned to eliminate duplicates Z: 21 24.800 1.914 0.782 0.762 1.000 0.800 CB 1.288 21 residues pruned to eliminate duplicates Z: 23 24.091 1.884 0.722 0.754 0.955 0.773 CB 1.322 23 residues pruned to eliminate duplicates Z: 23 21.712 1.907 0.604 0.763 0.955 0.818 CB 1.255 23 residues pruned to eliminate duplicates Z: 23 25.802 1.888 0.844 0.787 1.000 0.727 CB 1.228 23 residues pruned to eliminate duplicates Z: 21 17.778 1.886 0.736 0.571 0.900 0.550 CB 1.260 21 residues pruned to eliminate duplicates Z: 22 13.018 1.910 0.421 0.576 0.857 0.524 CB 1.135 22 residues pruned to eliminate duplicates Z: 35 26.318 1.929 0.734 0.585 0.941 0.618 CB 1.322 35 residues pruned to eliminate duplicates Z: 22 17.956 1.811 0.765 0.566 1.000 0.571 CB 1.150 22 residues pruned to eliminate duplicates Z: 34 23.966 1.927 0.527 0.667 0.939 0.758 CB 1.293 34 residues pruned to eliminate duplicates Z: 37 23.275 1.875 0.823 0.561 0.944 0.556 CB 1.132 37 residues pruned to eliminate duplicates Z: 22 14.668 1.918 0.604 0.525 0.905 0.714 CB 1.123 22 residues pruned to eliminate duplicates Z: 22 15.670 1.935 0.503 0.587 0.905 0.619 CB 1.195 22 residues pruned to eliminate duplicates Z: 21 23.760 1.907 0.956 0.565 0.950 0.600 CB 1.408 21 residues pruned to eliminate duplicates Z: 26 15.411 1.788 0.687 0.495 0.880 0.520 CB 1.166 26 residues pruned to eliminate duplicates Z: 27 18.530 1.784 0.794 0.519 0.846 0.615 CB 1.317 27 residues pruned to eliminate duplicates Z: 38 19.581 1.798 0.701 0.467 0.865 0.432 CB 1.259 38 residues pruned to eliminate duplicates Z: 24 22.043 1.885 0.797 0.642 0.957 0.609 CB 1.243 24 residues pruned to eliminate duplicates Z: 22 19.843 1.906 0.757 0.588 0.952 0.571 CB 1.247 22 residues pruned to eliminate duplicates Z: 35 17.936 1.851 0.873 0.398 0.824 0.412 CB 1.200 35 residues pruned to eliminate duplicates Z: 35 18.544 1.884 0.755 0.496 0.882 0.500 CB 1.095 35 residues pruned to eliminate duplicates Z: 8 7.052 1.778 0.936 0.497 0.714 0.143 CB 1.087 8 residues pruned to eliminate duplicates Z: 26 16.601 1.796 0.801 0.498 0.840 0.240 CB 1.226 26 residues pruned to eliminate duplicates Z: 51 27.545 1.876 0.821 0.534 0.880 0.520 CB 1.253 51 residues pruned to eliminate duplicates Z: 40 25.113 1.891 0.769 0.504 1.000 0.385 CB 1.198 40 residues pruned to eliminate duplicates Z: 40 24.765 1.895 0.779 0.560 0.923 0.513 CB 1.202 40 residues pruned to eliminate duplicates Z: 31 17.410 1.867 0.776 0.459 0.900 0.433 CB 1.111 31 residues pruned to eliminate duplicates Z: 26 16.396 1.865 0.757 0.473 0.920 0.360 CB 1.118 26 residues pruned to eliminate duplicates Z: 9 7.388 1.888 0.606 0.459 0.750 0.375 CB 1.197 9 residues pruned to eliminate duplicates Z: 13 6.991 1.725 0.728 0.375 0.750 0.583 CB 1.033 13 residues pruned to eliminate duplicates Z: 9 9.621 1.963 0.622 0.544 0.875 0.750 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 5.904 1.877 0.652 0.672 0.857 0.286 CB 0.716 8 residues pruned to eliminate duplicates Z: 8 6.091 1.909 0.531 0.799 0.857 0.429 CB 0.707 8 residues pruned to eliminate duplicates Z: 8 7.655 1.929 0.721 0.867 1.000 0.571 CB 0.638 8 residues pruned to eliminate duplicates Z: 10 13.355 1.869 0.864 0.890 1.000 0.667 CB 0.919 10 residues pruned to eliminate duplicates Z: 9 10.245 1.865 0.939 0.882 0.875 0.625 CB 0.829 9 residues pruned to eliminate duplicates Z: 8 7.612 1.806 0.721 0.794 1.000 0.714 CB 0.715 Z: 9 9.910 1.851 0.841 0.883 1.000 0.625 CB 0.744 17 residues pruned to eliminate duplicates Z: 10 6.709 1.786 0.525 0.537 1.000 0.333 CB 0.792 10 residues pruned to eliminate duplicates Z: 20 15.005 1.821 0.960 0.727 0.947 0.737 CB 0.830 20 residues pruned to eliminate duplicates Z: 16 10.311 1.864 0.486 0.506 0.867 0.533 CB 1.103 16 residues pruned to eliminate duplicates Z: 10 13.023 1.840 0.662 0.754 1.000 0.778 CB 1.133 10 residues pruned to eliminate duplicates Z: 23 12.956 1.806 0.850 0.670 0.773 0.591 CB 0.915 23 residues pruned to eliminate duplicates Z: 22 10.167 1.821 0.671 0.434 0.810 0.476 CB 0.965 22 residues pruned to eliminate duplicates Z: 13 11.986 1.840 0.862 0.691 0.833 0.750 CB 1.018 13 residues pruned to eliminate duplicates Z: 12 11.199 1.767 0.788 0.629 0.818 0.636 CB 1.158 12 residues pruned to eliminate duplicates Z: 13 10.127 1.852 0.789 0.666 0.833 0.667 CB 0.909 13 residues pruned to eliminate duplicates Z: 19 10.544 1.846 0.511 0.449 0.833 0.389 CB 1.127 19 residues pruned to eliminate duplicates Z: 25 12.071 1.817 0.758 0.564 0.833 0.583 CB 0.870 25 residues pruned to eliminate duplicates Z: 26 11.662 1.809 0.596 0.392 0.840 0.480 CB 1.078 26 residues pruned to eliminate duplicates Z: 14 7.262 1.830 0.147 0.267 0.923 0.538 CB 1.355 14 residues pruned to eliminate duplicates Z: 20 7.944 1.835 0.386 0.223 0.737 0.421 CB 1.344 20 residues pruned to eliminate duplicates Z: 24 13.005 1.892 0.528 0.453 0.870 0.478 CB 1.132 24 residues pruned to eliminate duplicates Z: 16 10.351 1.890 0.291 0.330 0.933 0.533 CB 1.414 16 residues pruned to eliminate duplicates Z: 11 10.894 1.938 0.407 0.402 1.000 0.700 CB 1.401 11 residues pruned to eliminate duplicates Z: 11 10.792 1.954 0.572 0.350 0.900 0.600 CB 1.452 11 residues pruned to eliminate duplicates Z: 33 16.399 1.857 0.695 0.534 0.875 0.531 CB 1.017 33 residues pruned to eliminate duplicates Z: 12 8.815 1.863 0.467 0.298 0.909 0.455 O 1.340 12 residues pruned to eliminate duplicates Z: 10 8.787 2.043 0.376 0.356 0.889 0.444 CB 1.368 10 residues pruned to eliminate duplicates Z: 25 11.818 1.882 0.530 0.414 0.875 0.500 CB 1.047 25 residues pruned to eliminate duplicates Z: 22 10.080 1.802 0.524 0.372 0.810 0.524 CB 1.134 28 residues pruned to eliminate duplicates Z: 6 6.486 1.574 0.515 0.410 1.000 0.800 N 1.336 6 residues pruned to eliminate duplicates Z: 11 4.661 1.757 0.362 0.437 0.800 0.500 CB 0.822 11 residues pruned to eliminate duplicates Z: 10 3.522 1.808 0.013 0.444 0.667 0.444 CB 1.019 10 residues pruned to eliminate duplicates Z: 22 13.642 1.812 0.623 0.659 0.810 0.619 CB 1.079 22 residues pruned to eliminate duplicates Z: 15 12.776 1.829 0.663 0.551 0.857 0.571 CB 1.246 15 residues pruned to eliminate duplicates Z: 12 6.040 1.601 0.303 0.492 0.818 0.455 CB 1.076 12 residues pruned to eliminate duplicates Z: 19 13.536 1.807 0.428 0.595 0.889 0.667 CB 1.270 19 residues pruned to eliminate duplicates Z: 21 11.741 1.733 0.686 0.540 0.800 0.550 CB 1.080 21 residues pruned to eliminate duplicates Z: 16 13.022 1.823 0.412 0.584 0.933 0.667 CB 1.292 16 residues pruned to eliminate duplicates Z: 19 14.037 1.775 0.685 0.576 0.944 0.500 CB 1.089 19 residues pruned to eliminate duplicates Z: 20 14.144 1.815 0.608 0.695 0.842 0.579 CB 1.105 20 residues pruned to eliminate duplicates Z: 22 12.407 1.807 0.590 0.652 0.857 0.571 CB 0.954 22 residues pruned to eliminate duplicates Z: 23 10.000 1.721 0.543 0.545 0.773 0.409 CB 0.994 23 residues pruned to eliminate duplicates Z: 29 12.315 1.759 0.506 0.475 0.821 0.429 CB 1.097 40 residues pruned to eliminate duplicates Z: 45 16.234 1.756 0.555 0.429 0.795 0.455 CB 1.213 45 residues pruned to eliminate duplicates Z: 14 13.916 1.791 0.716 0.710 0.846 0.615 CB 1.227 14 residues pruned to eliminate duplicates Z: 12 17.930 1.809 0.987 0.809 0.909 0.636 CB 1.265 12 residues pruned to eliminate duplicates Z: 27 16.303 1.763 0.547 0.535 0.923 0.538 CB 1.227 27 residues pruned to eliminate duplicates Z: 19 6.376 1.751 0.189 0.388 0.778 0.444 CB 1.045 19 residues pruned to eliminate duplicates Z: 13 5.869 1.841 0.036 0.417 0.833 0.583 CB 1.163 13 residues pruned to eliminate duplicates Z: 16 12.113 1.847 0.189 0.486 0.933 0.733 CB 1.547 16 residues pruned to eliminate duplicates Z: 13 7.326 1.867 0.135 0.430 0.750 0.500 CB 1.432 13 residues pruned to eliminate duplicates Z: 21 5.947 1.738 0.098 0.430 0.750 0.450 CB 1.000 21 residues pruned to eliminate duplicates Z: 18 9.659 1.829 0.096 0.477 0.941 0.706 CB 1.271 18 residues pruned to eliminate duplicates Z: 36 16.661 1.824 0.456 0.504 0.857 0.457 CB 1.232 36 residues pruned to eliminate duplicates Z: 8 4.627 1.871 -0.096 0.559 0.857 0.857 CB 1.140 8 residues pruned to eliminate duplicates Z: 23 12.397 1.793 0.105 0.539 0.955 0.682 CB 1.345 23 residues pruned to eliminate duplicates Z: 28 11.729 1.743 0.234 0.479 0.963 0.519 CB 1.113 28 residues pruned to eliminate duplicates Z: 17 10.440 1.835 0.034 0.530 0.938 0.688 CB 1.425 17 residues pruned to eliminate duplicates Z: 38 21.213 1.836 0.569 0.604 0.892 0.703 CB 1.230 38 residues pruned to eliminate duplicates Z: 20 14.068 1.772 0.353 0.530 1.000 0.632 CB 1.307 20 residues pruned to eliminate duplicates Z: 15 14.508 1.937 0.307 0.616 0.929 0.857 CB 1.478 15 residues pruned to eliminate duplicates Z: 20 13.614 1.835 0.382 0.626 0.895 0.737 CB 1.222 20 residues pruned to eliminate duplicates Z: 58 18.664 1.802 0.440 0.450 0.842 0.579 CB 1.191 58 residues pruned to eliminate duplicates Z: 18 14.112 1.889 0.232 0.670 0.941 0.824 CB 1.335 18 residues pruned to eliminate duplicates Z: 29 14.138 1.706 0.303 0.482 0.929 0.571 CB 1.318 25 residues pruned to eliminate duplicates Z: 12 16.080 1.778 0.476 0.826 1.000 0.636 CB 1.393 12 residues pruned to eliminate duplicates Z: 44 17.753 1.764 0.421 0.469 0.884 0.512 CB 1.262 44 residues pruned to eliminate duplicates Z: 17 8.134 1.768 0.221 0.413 0.875 0.688 CB 1.179 17 residues pruned to eliminate duplicates Z: 27 9.265 1.712 0.210 0.342 0.885 0.500 CB 1.177 27 residues pruned to eliminate duplicates 6 0.192 1.289 0.139 0.148 0.600 0.000 CB 0.151 ? Z: 9 3.436 1.361 0.659 0.388 0.750 0.250 CB 0.808 Z: 15 5.414 1.366 0.419 0.517 0.786 0.500 CB 0.934 8 residues pruned to eliminate duplicates Z: 7 4.787 1.385 0.289 0.657 0.833 0.500 N 1.136 8 residues pruned to eliminate duplicates Z: 11 6.799 1.404 0.252 0.800 0.900 0.700 CB 1.046 11 residues pruned to eliminate duplicates Z: 6 4.009 1.429 0.691 0.466 0.800 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 7 3.972 1.406 0.246 0.499 0.833 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 5.573 1.543 0.068 0.802 0.857 0.714 CB 1.146 8 residues pruned to eliminate duplicates Z: 9 4.485 1.477 0.308 0.537 0.750 0.500 CB 1.055 9 residues pruned to eliminate duplicates Z: 9 4.707 1.480 0.112 0.609 0.750 0.500 O 1.216 9 residues pruned to eliminate duplicates Z: 10 5.574 1.514 0.069 0.529 1.000 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 6 3.902 1.479 0.099 0.616 0.800 0.800 O 1.203 6 residues pruned to eliminate duplicates Z: 19 11.820 1.784 0.603 0.565 0.889 0.500 CB 1.029 19 residues pruned to eliminate duplicates Z: 15 9.723 1.792 0.564 0.555 0.929 0.500 CB 0.947 12 residues pruned to eliminate duplicates Z: 16 14.605 1.862 0.603 0.825 1.000 0.800 CB 0.954 16 residues pruned to eliminate duplicates Z: 16 15.103 1.787 0.651 0.905 1.000 0.933 CB 0.941 15 residues pruned to eliminate duplicates Z: 10 10.205 1.844 0.606 0.799 0.889 0.444 CB 0.994 10 residues pruned to eliminate duplicates Z: 19 15.516 1.838 0.655 0.690 0.944 0.778 CB 1.070 20 residues pruned to eliminate duplicates Z: 15 12.782 1.766 0.486 0.851 0.929 0.571 CB 1.038 15 residues pruned to eliminate duplicates Z: 19 14.944 1.851 0.443 0.684 1.000 0.722 CB 1.114 19 residues pruned to eliminate duplicates Z: 17 13.623 1.787 0.421 0.798 0.938 0.750 CB 1.102 17 residues pruned to eliminate duplicates Z: 18 15.070 1.883 0.464 0.701 1.000 0.824 CB 1.104 18 residues pruned to eliminate duplicates Z: 17 16.068 1.780 0.576 0.856 1.000 0.938 CB 1.057 18 residues pruned to eliminate duplicates Z: 16 14.873 1.830 0.472 0.870 0.933 0.667 CB 1.115 16 residues pruned to eliminate duplicates Z: 17 13.442 1.859 0.625 0.674 0.938 0.625 CB 1.011 17 residues pruned to eliminate duplicates Z: 19 15.018 1.844 0.654 0.687 1.000 0.833 CB 0.977 19 residues pruned to eliminate duplicates Z: 20 14.415 1.736 0.717 0.643 1.000 0.789 CB 0.970 20 residues pruned to eliminate duplicates Z: 17 15.077 1.904 0.709 0.743 0.938 0.625 CB 0.994 17 residues pruned to eliminate duplicates Z: 6 8.990 1.758 0.813 0.844 1.000 0.600 CB 0.939 6 residues pruned to eliminate duplicates Z: 8 2.426 1.339 0.250 0.479 0.857 0.286 N 0.653 Z: 7 3.189 1.247 0.493 0.640 0.667 0.333 O 0.920 8 residues pruned to eliminate duplicates Z: 8 5.807 1.226 0.611 0.775 1.000 0.571 CB 0.871 7 residues pruned to eliminate duplicates Z: 6 3.389 1.151 0.291 0.825 1.000 0.800 O 0.770 6 residues pruned to eliminate duplicates Z: 15 4.053 1.560 0.547 0.295 0.714 0.286 CB 0.791 9 residues pruned to eliminate duplicates Z: 9 5.284 1.568 0.450 0.778 0.750 0.625 CB 0.857 9 residues pruned to eliminate duplicates Z: 11 3.542 1.594 0.315 0.441 0.700 0.500 CB 0.811 16 residues pruned to eliminate duplicates Z: 9 5.184 1.506 0.505 0.774 0.625 0.125 CB 1.016 9 residues pruned to eliminate duplicates Z: 9 7.935 1.591 0.568 0.511 0.875 0.500 N 1.272 8 residues pruned to eliminate duplicates Z: 10 9.431 1.541 0.392 0.894 1.000 0.556 CB 1.051 10 residues pruned to eliminate duplicates Z: 9 8.718 1.598 0.743 0.685 0.875 0.500 CB 1.067 9 residues pruned to eliminate duplicates Z: 14 7.350 1.604 0.435 0.489 0.769 0.462 CB 1.164 14 residues pruned to eliminate duplicates Z: 28 11.137 1.620 0.453 0.589 0.778 0.481 CB 1.075 28 residues pruned to eliminate duplicates Z: 11 6.736 1.547 0.422 0.621 0.800 0.500 CB 1.080 11 residues pruned to eliminate duplicates Z: 12 7.775 1.667 0.447 0.473 0.818 0.455 CB 1.222 12 residues pruned to eliminate duplicates Z: 9 2.389 1.271 0.394 0.326 0.750 0.375 N 0.770 9 residues pruned to eliminate duplicates Z: 10 6.571 1.605 0.423 0.424 0.778 0.333 O 1.335 10 residues pruned to eliminate duplicates Z: 13 3.614 1.497 0.253 0.299 0.583 0.417 O 1.194 13 residues pruned to eliminate duplicates Z: 16 8.987 1.611 0.231 0.469 0.933 0.667 CB 1.294 16 residues pruned to eliminate duplicates Z: 10 4.245 1.551 0.024 0.368 0.889 0.222 N 1.156 10 residues pruned to eliminate duplicates Z: 13 3.935 1.460 0.312 0.305 0.667 0.417 CB 1.105 13 residues pruned to eliminate duplicates Z: 11 3.648 1.442 0.167 0.367 0.700 0.400 O 1.129 11 residues pruned to eliminate duplicates Z: 35 10.276 1.587 0.402 0.466 0.824 0.471 CB 0.996 27 residues pruned to eliminate duplicates Z: 15 10.421 1.609 0.511 0.760 0.929 0.714 CB 0.979 22 residues pruned to eliminate duplicates Z: 11 10.924 1.635 0.648 0.718 0.900 0.500 CB 1.170 11 residues pruned to eliminate duplicates Z: 24 7.333 1.551 0.317 0.497 0.826 0.348 CB 0.909 24 residues pruned to eliminate duplicates Z: 13 7.380 1.725 0.334 0.605 0.917 0.417 CB 0.914 13 residues pruned to eliminate duplicates Z: 8 4.159 1.839 0.281 0.641 0.714 0.571 CB 0.819 8 residues pruned to eliminate duplicates Z: 13 7.384 1.681 0.339 0.581 0.833 0.417 CB 1.052 13 residues pruned to eliminate duplicates Z: 16 9.036 1.646 0.399 0.648 0.867 0.333 CB 1.018 16 residues pruned to eliminate duplicates Z: 13 7.821 1.635 0.594 0.646 0.917 0.500 CB 0.824 13 residues pruned to eliminate duplicates Z: 12 6.585 1.657 0.358 0.690 0.818 0.273 CB 0.906 12 residues pruned to eliminate duplicates Z: 7 3.235 1.576 0.364 0.467 0.833 0.333 CB 0.763 6 residues pruned to eliminate duplicates Z: 6 5.146 1.470 1.029 0.482 1.000 0.800 CB 0.786 8 residues pruned to eliminate duplicates Z: 6 4.612 1.432 0.634 0.487 1.000 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 6 3.175 1.475 0.477 0.757 1.000 0.600 CB 0.519 Z: 10 4.977 1.464 0.487 0.778 0.889 0.667 CB 0.671 15 residues pruned to eliminate duplicates Z: 9 9.562 1.560 0.748 0.813 1.000 0.750 CB 0.944 10 residues pruned to eliminate duplicates Z: 7 10.501 1.570 0.996 0.808 1.000 0.833 CA 1.046 16 residues pruned to eliminate duplicates Z: 7 6.928 1.543 0.606 0.681 1.000 0.667 CB 0.966 7 residues pruned to eliminate duplicates Z: 10 2.452 1.567 0.129 0.226 0.667 0.556 CB 0.955 8 residues pruned to eliminate duplicates Z: 6 3.514 1.732 0.258 0.223 0.800 0.000 CB 1.248 Z: 8 7.296 1.752 0.231 0.609 0.857 0.857 CB 1.345 11 residues pruned to eliminate duplicates Z: 8 6.248 1.815 0.184 0.732 0.857 0.714 CB 1.040 8 residues pruned to eliminate duplicates Z: 9 8.063 1.690 0.236 0.710 1.000 1.000 CB 1.129 9 residues pruned to eliminate duplicates Z: 9 8.895 1.791 0.322 0.655 1.000 0.625 CB 1.150 7 residues pruned to eliminate duplicates Z: 7 11.045 1.875 0.188 0.841 1.000 1.000 O 1.510 7 residues pruned to eliminate duplicates Z: 8 12.515 1.893 0.574 0.723 1.000 0.714 CB 1.298 8 residues pruned to eliminate duplicates Z: 9 8.601 1.741 0.166 0.790 1.000 0.875 CB 1.161 9 residues pruned to eliminate duplicates Z: 10 14.177 1.784 0.619 0.875 1.000 0.667 CB 1.190 11 residues pruned to eliminate duplicates Z: 10 5.789 1.565 0.204 0.796 0.889 0.778 CB 0.889 10 residues pruned to eliminate duplicates Z: 7 4.552 1.770 0.272 0.504 0.833 0.333 CB 0.986 Z: 7 4.303 1.536 0.929 0.449 0.667 0.500 CB 0.938 10 residues pruned to eliminate duplicates Z: 10 10.075 1.558 0.720 0.788 1.000 0.778 CB 0.973 9 residues pruned to eliminate duplicates Z: 10 9.133 1.613 0.524 0.835 0.889 0.778 CB 1.044 9 residues pruned to eliminate duplicates Z: 10 8.412 1.554 0.510 0.821 0.889 0.889 CB 1.017 10 residues pruned to eliminate duplicates Z: 7 4.531 1.466 0.480 0.685 0.833 0.667 N 0.863 7 residues pruned to eliminate duplicates Z: 12 6.053 1.473 0.380 0.521 0.909 0.455 CB 0.967 8 residues pruned to eliminate duplicates Z: 9 7.776 1.614 0.522 0.865 1.000 0.750 CB 0.820 9 residues pruned to eliminate duplicates Z: 12 3.896 1.445 0.191 0.557 0.909 0.455 CB 0.710 12 residues pruned to eliminate duplicates Z: 6 2.527 1.428 -0.194 0.474 1.000 0.800 CB 1.008 6 residues pruned to eliminate duplicates Z: 9 3.300 1.494 0.076 0.262 1.000 0.625 CB 0.953 9 residues pruned to eliminate duplicates Z: 11 4.057 1.414 0.427 0.427 0.700 0.300 CB 0.979 11 residues pruned to eliminate duplicates Z: 12 6.595 1.803 0.675 0.263 0.727 0.455 CB 1.186 12 residues pruned to eliminate duplicates Z: 17 10.053 1.798 0.622 0.392 0.938 0.500 CB 1.030 17 residues pruned to eliminate duplicates Z: 14 7.488 1.743 0.762 0.252 0.692 0.462 CB 1.299 14 residues pruned to eliminate duplicates Z: 16 9.342 1.757 0.582 0.355 0.867 0.467 CB 1.172 16 residues pruned to eliminate duplicates Z: 13 11.409 1.858 0.620 0.411 1.000 0.583 CB 1.201 14 residues pruned to eliminate duplicates Z: 6 4.731 1.554 0.297 0.475 1.000 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 20 11.089 1.848 0.291 0.408 0.947 0.684 CB 1.239 20 residues pruned to eliminate duplicates Z: 26 11.330 1.793 0.619 0.334 0.920 0.640 CB 1.017 26 residues pruned to eliminate duplicates Z: 26 10.597 1.764 0.496 0.318 0.840 0.480 CB 1.169 26 residues pruned to eliminate duplicates Z: 19 9.690 1.687 0.404 0.514 0.944 0.667 CB 1.007 19 residues pruned to eliminate duplicates Z: 6 2.109 1.401 0.437 0.361 0.600 0.400 CB 0.907 6 residues pruned to eliminate duplicates Z: 20 8.501 1.702 0.422 0.504 0.895 0.684 CB 0.897 19 residues pruned to eliminate duplicates Z: 13 15.225 1.983 0.440 0.706 1.000 0.417 CB 1.276 13 residues pruned to eliminate duplicates Z: 30 14.926 1.821 0.550 0.398 0.931 0.586 CB 1.175 29 residues pruned to eliminate duplicates Z: 16 15.543 1.709 0.765 0.731 1.000 0.533 CB 1.082 16 residues pruned to eliminate duplicates Z: 9 14.009 1.844 0.760 0.803 0.875 0.750 CB 1.338 9 residues pruned to eliminate duplicates Z: 11 17.338 1.879 0.694 0.788 1.000 0.500 CB 1.337 11 residues pruned to eliminate duplicates Z: 38 19.029 1.843 0.653 0.440 0.919 0.459 CB 1.189 70 residues pruned to eliminate duplicates Z: 10 17.086 2.011 0.505 0.822 0.889 0.444 CB 1.602 Z: 12 15.589 1.880 0.756 0.848 1.000 0.364 CB 1.056 12 residues pruned to eliminate duplicates Z: 10 17.928 1.975 1.106 0.794 0.778 0.333 CB 1.427 10 residues pruned to eliminate duplicates Z: 16 20.282 1.876 0.812 0.834 0.933 0.667 CB 1.237 14 residues pruned to eliminate duplicates Z: 10 23.122 2.032 0.941 0.851 0.889 0.667 N 1.627 10 residues pruned to eliminate duplicates Z: 11 13.576 1.946 0.599 0.661 0.800 0.400 CA 1.485 11 residues pruned to eliminate duplicates Z: 13 12.813 1.882 0.956 0.722 0.667 0.250 CB 1.234 13 residues pruned to eliminate duplicates Z: 24 15.506 1.864 0.673 0.580 0.826 0.478 CB 1.162 24 residues pruned to eliminate duplicates Z: 20 17.945 1.810 0.930 0.654 0.842 0.579 CB 1.213 19 residues pruned to eliminate duplicates Z: 6 6.742 1.688 0.626 0.445 0.800 0.600 CB 1.454 7 residues pruned to eliminate duplicates Z: 6 3.513 1.399 0.243 0.415 1.000 0.400 CB 0.987 3 residues pruned to eliminate duplicates Z: 6 5.750 1.403 0.747 0.639 1.000 0.400 CB 0.922 6 residues pruned to eliminate duplicates Z: 10 7.037 1.791 0.438 0.337 0.889 0.444 CB 1.224 10 residues pruned to eliminate duplicates Z: 8 6.994 1.740 0.305 0.798 1.000 0.714 CB 0.897 8 residues pruned to eliminate duplicates Z: 10 9.808 1.686 0.644 0.567 0.778 0.556 CA 1.421 10 residues pruned to eliminate duplicates Z: 10 8.789 1.817 0.780 0.599 0.889 0.556 CB 0.927 10 residues pruned to eliminate duplicates Z: 14 15.552 1.797 0.692 0.731 1.000 0.769 CB 1.152 14 residues pruned to eliminate duplicates Z: 16 11.625 1.627 0.783 0.587 0.867 0.667 CB 1.098 16 residues pruned to eliminate duplicates Z: 11 9.199 1.854 0.538 0.758 0.900 0.800 CB 0.901 11 residues pruned to eliminate duplicates Z: 14 13.229 1.778 0.634 0.732 0.846 0.615 CB 1.211 14 residues pruned to eliminate duplicates Z: 13 11.927 1.804 0.564 0.814 1.000 0.750 CB 0.928 13 residues pruned to eliminate duplicates Z: 21 12.412 1.657 0.668 0.537 0.900 0.550 CB 1.075 21 residues pruned to eliminate duplicates Z: 15 11.911 1.705 0.598 0.847 0.929 0.571 CB 0.934 15 residues pruned to eliminate duplicates Z: 14 15.134 1.719 1.003 0.905 1.000 0.846 CB 0.868 14 residues pruned to eliminate duplicates Z: 15 15.515 1.690 0.708 0.816 1.000 0.857 CB 1.091 15 residues pruned to eliminate duplicates Z: 6 3.197 1.332 0.510 0.348 1.000 0.800 CA 0.838 5 residues pruned to eliminate duplicates Z: 7 4.314 1.280 0.632 0.369 1.000 0.667 CB 0.970 Z: 11 11.773 1.642 0.365 0.800 1.000 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 14 12.124 1.595 0.522 0.772 0.923 0.462 N 1.180 15 residues pruned to eliminate duplicates Z: 10 15.924 1.878 0.407 0.914 1.000 0.889 CB 1.421 19 residues pruned to eliminate duplicates Z: 8 14.887 1.856 0.548 0.842 1.000 0.714 CA 1.459 8 residues pruned to eliminate duplicates Z: 11 10.404 1.781 0.407 0.644 0.800 0.700 CB 1.434 9 residues pruned to eliminate duplicates Z: 11 16.224 1.742 0.472 0.847 1.000 0.800 N 1.486 14 residues pruned to eliminate duplicates Z: 11 17.896 1.842 0.443 0.891 1.000 1.000 N 1.531 10 residues pruned to eliminate duplicates Z: 10 13.141 1.727 0.503 0.784 1.000 0.667 N 1.316 10 residues pruned to eliminate duplicates Z: 10 12.484 1.822 0.609 0.686 0.889 0.667 N 1.346 10 residues pruned to eliminate duplicates Z: 16 13.930 1.807 0.785 0.532 0.933 0.533 CB 1.158 16 residues pruned to eliminate duplicates Z: 10 14.523 1.848 0.603 0.631 1.000 0.667 N 1.445 10 residues pruned to eliminate duplicates Z: 30 16.569 1.724 0.578 0.517 0.931 0.586 CB 1.194 22 residues pruned to eliminate duplicates Z: 7 3.494 1.474 0.381 0.485 0.833 0.167 CB 0.853 Z: 6 4.066 1.654 0.130 0.732 1.000 0.800 CB 0.790 6 residues pruned to eliminate duplicates Z: 11 5.555 1.662 0.453 0.351 0.800 0.200 CB 1.068 11 residues pruned to eliminate duplicates Z: 7 8.161 1.726 0.426 0.645 0.833 0.667 CB 1.419 7 residues pruned to eliminate duplicates Z: 10 5.420 1.545 0.227 0.553 0.778 0.333 CB 1.164 10 residues pruned to eliminate duplicates Z: 9 6.700 1.572 0.392 0.599 0.875 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 8 5.243 1.460 0.584 0.587 0.857 0.286 N 0.919 8 residues pruned to eliminate duplicates Z: 19 8.625 1.666 0.381 0.471 0.833 0.611 CB 1.092 26 residues pruned to eliminate duplicates Z: 8 8.531 1.600 0.453 0.727 0.857 0.571 O 1.319 8 residues pruned to eliminate duplicates Z: 10 2.842 1.473 0.275 0.185 0.889 0.222 CB 0.829 10 residues pruned to eliminate duplicates 375 residues left after pruning, divided into chains as follows: A: 7 B: 28 C: 75 D: 13 E: 19 F: 8 G: 31 H: 9 I: 11 J: 14 K: 83 L: 15 M: 8 N: 13 O: 23 P: 18 CC for partial structure against native data = 30.30 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.436, Connect. = 0.657 for dens.mod. cycle 1 = 0.306, Contrast = 0.508, Connect. = 0.686 for dens.mod. cycle 2 = 0.307, Contrast = 0.584, Connect. = 0.717 for dens.mod. cycle 3 = 0.307, Contrast = 0.587, Connect. = 0.720 for dens.mod. cycle 4 = 0.307, Contrast = 0.597, Connect. = 0.724 for dens.mod. cycle 5 = 0.307, Contrast = 0.597, Connect. = 0.726 for dens.mod. cycle 6 = 0.307, Contrast = 0.602, Connect. = 0.728 for dens.mod. cycle 7 = 0.307, Contrast = 0.602, Connect. = 0.729 for dens.mod. cycle 8 = 0.307, Contrast = 0.603, Connect. = 0.731 for dens.mod. cycle 9 = 0.307, Contrast = 0.603, Connect. = 0.732 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.77 - 4.55 - 3.96 - 3.59 - 3.33 - 3.13 - 2.97 - 2.83 - 2.69 - 2.50 0.655 0.696 0.693 0.687 0.699 0.682 0.647 0.647 0.658 0.593 0.793 0.847 0.841 0.843 0.851 0.851 0.814 0.826 0.857 0.800 N 2285 2300 2290 2285 2250 2258 2270 2339 2276 2198 Estimated mean FOM = 0.666 Pseudo-free CC = 67.82 % Best trace (cycle 2 with CC 35.23%) was saved as ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 6.9 - FFTs and peak-searches 10.0 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 532.5 - Tripeptide search 2462.8 - Chain tracing 0.0 - NCS analysis 17.8 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:18:29 Total time: 3031.09 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 50.79 Used memory is bytes: 13710616