++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:54:58 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: ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.ins Phases from ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.phi Native data from ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.hkl Listing output to ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.lst Phases output to ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.phs Poly-Ala trace output to ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 22604 Reflections read from file ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.phi 22604 Reflections read from file ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.hkl 22604 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by -0.000318h^2 -0.000091k^2 +0.000297l^2 +0.000000kl +0.000000hl +0.000000hk 61 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 61 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.712 = 0.237, Contrast = 0.128, Connect. = 0.580 for dens.mod. cycle 1 = 0.250, Contrast = 0.287, Connect. = 0.589 for dens.mod. cycle 2 = 0.270, Contrast = 0.425, Connect. = 0.661 for dens.mod. cycle 3 = 0.286, Contrast = 0.509, Connect. = 0.692 for dens.mod. cycle 4 = 0.297, Contrast = 0.560, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.589, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1744 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 363 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.181 1.684 0.443 0.431 0.667 0.333 CB 1.402 B: 8 6.825 1.679 0.574 0.457 0.857 0.429 CA 1.190 7 residues pruned to eliminate duplicates C: 15 8.218 1.681 0.307 0.364 0.857 0.500 CB 1.350 D: 8 7.323 1.734 0.487 0.459 1.000 0.857 CB 1.120 E: 16 27.695 1.894 0.830 0.873 1.000 0.867 CB 1.503 F: 8 10.946 1.750 0.767 0.593 0.857 0.571 CA 1.428 8 residues pruned to eliminate duplicates G: 8 6.007 1.776 0.391 0.415 0.857 0.571 CA 1.171 H: 14 8.783 1.749 0.523 0.336 0.769 0.462 CA 1.422 14 residues pruned to eliminate duplicates I: 12 17.449 1.820 0.692 0.881 1.000 0.727 CB 1.237 J: 8 5.376 1.649 0.204 0.528 0.857 0.571 CB 1.162 K: 16 24.755 1.872 0.581 0.868 1.000 0.867 CA 1.579 16 residues pruned to eliminate duplicates L: 16 30.545 1.890 0.897 0.907 1.000 1.000 N 1.563 16 residues pruned to eliminate duplicates M: 17 26.022 1.850 0.743 0.878 1.000 0.875 N 1.465 17 residues pruned to eliminate duplicates N: 10 11.545 1.672 0.431 0.820 1.000 0.778 CA 1.219 O: 15 8.068 1.635 0.416 0.347 0.857 0.714 CA 1.282 15 residues pruned to eliminate duplicates P: 12 17.422 1.805 0.804 0.878 0.909 0.636 CB 1.288 12 residues pruned to eliminate duplicates Q: 7 7.137 1.562 0.548 0.618 1.000 0.500 CA 1.078 R: 20 8.485 1.623 0.606 0.290 0.789 0.421 CB 1.198 15 residues pruned to eliminate duplicates S: 10 9.099 1.796 0.476 0.502 0.889 0.556 CB 1.284 10 residues pruned to eliminate duplicates T: 7 11.778 1.711 0.815 0.665 1.000 0.500 CA 1.330 6 residues pruned to eliminate duplicates U: 17 9.957 1.683 0.355 0.380 0.938 0.625 CB 1.323 20 residues pruned to eliminate duplicates V: 8 4.534 1.746 0.122 0.367 0.857 0.286 CB 1.177 W: 13 11.960 1.798 0.580 0.828 0.917 0.750 CB 0.998 13 residues pruned to eliminate duplicates X: 8 6.216 1.685 0.730 0.386 0.714 0.714 CB 1.273 9 residues pruned to eliminate duplicates Y: 15 9.929 1.563 0.510 0.422 0.929 0.643 CA 1.314 17 residues pruned to eliminate duplicates Z: 11 2.972 1.412 0.318 0.301 0.600 0.500 N 1.050 Z: 9 12.982 1.641 0.716 0.813 0.875 0.375 CA 1.419 Z: 7 9.436 1.658 0.333 0.844 1.000 0.667 CB 1.296 Z: 10 7.495 1.634 0.517 0.851 0.889 0.889 CA 0.839 10 residues pruned to eliminate duplicates Z: 6 3.962 1.307 0.212 0.646 1.000 1.000 CB 0.976 Z: 8 9.971 1.812 0.440 0.838 1.000 0.714 CB 1.079 8 residues pruned to eliminate duplicates Z: 12 14.630 1.728 0.554 0.913 1.000 0.545 CB 1.163 Z: 14 20.135 1.851 0.637 0.888 0.923 0.923 CA 1.439 14 residues pruned to eliminate duplicates Z: 6 5.472 1.557 0.243 0.648 0.800 0.400 CB 1.377 5 residues pruned to eliminate duplicates Z: 8 5.666 1.493 0.658 0.524 0.857 0.286 CA 0.986 7 residues pruned to eliminate duplicates Z: 13 13.691 1.590 0.778 0.905 1.000 0.583 CB 0.995 13 residues pruned to eliminate duplicates Z: 10 7.573 1.663 0.592 0.495 0.889 0.667 CB 1.078 8 residues pruned to eliminate duplicates Z: 10 8.990 1.571 0.414 0.841 0.889 0.889 CB 1.131 Z: 14 14.021 1.678 0.492 0.923 0.923 0.538 CB 1.182 13 residues pruned to eliminate duplicates Z: 12 11.610 1.830 1.088 0.627 0.909 0.909 CB 0.894 Z: 14 11.457 1.742 0.681 0.841 0.769 0.692 CB 1.052 13 residues pruned to eliminate duplicates Z: 9 11.060 1.633 0.625 0.792 0.875 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 6 9.877 1.739 0.924 0.623 1.000 0.600 N 1.176 Z: 14 9.671 1.617 0.600 0.460 0.846 0.615 CB 1.277 14 residues pruned to eliminate duplicates Z: 6 3.703 1.492 0.709 0.472 1.000 0.600 CB 0.668 Z: 17 20.312 1.778 0.552 0.870 1.000 0.812 CA 1.343 16 residues pruned to eliminate duplicates Z: 11 7.042 1.584 0.611 0.861 1.000 0.800 CB 0.641 9 residues pruned to eliminate duplicates Z: 7 4.702 1.668 0.659 0.523 0.833 0.500 CB 0.813 Z: 7 6.483 1.456 0.451 0.700 1.000 0.500 N 1.044 Z: 7 8.080 1.783 0.661 0.536 1.000 0.833 CB 1.075 7 residues pruned to eliminate duplicates Z: 11 11.124 1.749 0.307 0.869 0.900 0.600 CA 1.249 10 residues pruned to eliminate duplicates Z: 17 21.622 1.792 0.509 0.859 1.000 0.875 CA 1.470 17 residues pruned to eliminate duplicates Z: 7 6.128 1.575 0.881 0.689 0.833 0.667 CB 0.852 7 residues pruned to eliminate duplicates 6 1.289 1.611 -0.316 0.415 0.600 0.600 CB 0.953 ? Z: 14 12.392 1.640 0.566 0.840 1.000 0.692 CB 0.999 14 residues pruned to eliminate duplicates Z: 6 5.678 1.421 0.831 0.445 1.000 0.600 CB 1.032 Z: 7 7.051 1.525 0.349 0.843 0.833 0.500 N 1.251 7 residues pruned to eliminate duplicates Z: 6 7.075 1.680 0.573 0.571 0.800 0.600 O 1.398 Z: 11 4.220 1.532 0.728 0.201 0.800 0.200 N 0.899 7 residues pruned to eliminate duplicates Z: 7 3.736 1.705 -0.139 0.556 0.833 0.667 N 1.181 Z: 17 17.290 1.788 0.445 0.848 1.000 0.938 CA 1.241 17 residues pruned to eliminate duplicates Z: 8 5.249 1.656 0.183 0.386 0.857 0.714 N 1.334 Z: 16 14.640 1.607 0.542 0.841 1.000 0.667 CB 1.137 7 residues pruned to eliminate duplicates Z: 16 11.280 1.608 0.683 0.497 0.933 0.600 CB 1.157 17 residues pruned to eliminate duplicates Z: 6 2.604 1.481 0.127 0.487 0.600 0.600 CA 1.177 6 residues pruned to eliminate duplicates 6 1.588 1.420 0.481 0.305 0.400 0.400 C 1.049 ? Z: 11 12.480 1.660 0.354 0.821 1.000 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 12 11.898 1.634 0.323 0.765 1.000 0.545 CB 1.311 12 residues pruned to eliminate duplicates Z: 27 26.395 1.807 0.567 0.826 1.000 0.846 CB 1.378 29 residues pruned to eliminate duplicates Z: 22 11.778 1.504 0.443 0.831 0.952 0.810 CB 0.934 12 residues pruned to eliminate duplicates Z: 8 7.687 1.528 0.566 0.490 1.000 0.857 CB 1.227 Z: 10 11.210 1.835 0.366 0.490 1.000 0.556 N 1.505 10 residues pruned to eliminate duplicates Z: 10 4.330 1.514 0.488 0.302 0.778 0.444 CB 1.028 6 residues pruned to eliminate duplicates Z: 19 15.798 1.785 0.708 0.830 0.833 0.667 CB 1.102 21 residues pruned to eliminate duplicates Z: 27 15.562 1.675 0.527 0.553 0.962 0.462 CB 1.178 12 residues pruned to eliminate duplicates Z: 10 6.922 1.532 0.169 0.790 1.000 0.889 CB 0.999 10 residues pruned to eliminate duplicates Z: 14 14.172 1.683 0.653 0.907 1.000 0.692 CB 1.005 14 residues pruned to eliminate duplicates Z: 21 8.362 1.657 0.347 0.331 0.850 0.500 CB 1.186 21 residues pruned to eliminate duplicates Z: 13 16.906 1.676 0.797 0.881 1.000 0.917 CB 1.173 13 residues pruned to eliminate duplicates Z: 22 7.558 1.685 0.262 0.304 0.810 0.524 CB 1.192 22 residues pruned to eliminate duplicates Z: 16 15.388 1.611 0.634 0.892 1.000 0.533 CB 1.084 16 residues pruned to eliminate duplicates Z: 6 2.809 1.368 0.491 0.283 0.800 0.600 N 0.984 Z: 6 7.625 1.666 0.795 0.608 0.800 0.800 N 1.287 6 residues pruned to eliminate duplicates Z: 23 6.951 1.566 0.668 0.263 0.682 0.455 CB 1.090 13 residues pruned to eliminate duplicates Z: 8 6.152 1.451 0.539 0.856 1.000 0.857 CB 0.768 6 1.282 1.408 -0.467 0.473 0.800 0.600 N 0.981 ? Z: 21 16.296 1.754 0.474 0.664 0.850 0.650 N 1.425 17 residues pruned to eliminate duplicates Z: 13 14.973 1.579 0.809 0.870 1.000 0.750 CB 1.104 13 residues pruned to eliminate duplicates Z: 7 3.030 1.294 0.672 0.516 0.833 0.333 N 0.676 Z: 8 5.108 1.385 0.327 0.623 1.000 0.714 CB 0.935 Z: 6 7.332 1.544 0.343 0.782 1.000 0.800 CA 1.234 12 residues pruned to eliminate duplicates Z: 10 11.218 1.583 0.492 0.888 1.000 0.667 CA 1.141 9 residues pruned to eliminate duplicates Z: 16 14.023 1.804 0.175 0.852 1.000 0.933 CA 1.263 16 residues pruned to eliminate duplicates Z: 8 2.410 1.266 0.094 0.391 0.714 0.571 N 1.033 Z: 7 4.270 1.353 0.259 0.834 1.000 0.500 CB 0.767 Z: 9 7.711 1.671 0.499 0.890 0.750 0.625 CB 1.044 9 residues pruned to eliminate duplicates Z: 6 2.850 1.247 0.320 0.498 0.800 0.400 N 0.971 Z: 11 5.786 1.550 0.100 0.489 1.000 0.700 CB 1.085 Z: 8 9.605 1.720 0.414 0.870 0.857 0.714 CA 1.271 8 residues pruned to eliminate duplicates Z: 8 5.883 1.573 0.815 0.498 1.000 0.571 CB 0.781 Z: 6 2.270 1.307 0.309 0.409 1.000 0.400 CB 0.652 Z: 8 2.924 1.367 0.785 0.222 0.571 0.429 O 1.097 Z: 11 3.409 1.329 0.360 0.377 0.900 0.400 CB 0.755 Z: 11 14.370 1.564 0.776 0.910 1.000 0.900 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 5.600 1.346 0.568 0.717 0.778 0.667 CA 0.934 Z: 14 13.004 1.750 0.725 0.760 0.923 0.692 CB 1.027 14 residues pruned to eliminate duplicates Z: 15 17.474 1.787 0.506 0.697 1.000 0.643 CB 1.450 15 residues pruned to eliminate duplicates Z: 9 4.672 1.500 0.576 0.456 0.750 0.750 CB 0.975 9 residues pruned to eliminate duplicates Z: 16 17.165 1.623 0.898 0.897 1.000 0.467 CB 1.030 27 residues pruned to eliminate duplicates Z: 12 5.532 1.507 0.421 0.521 0.636 0.545 CB 1.199 12 residues pruned to eliminate duplicates Z: 14 15.711 1.649 0.779 0.898 1.000 0.538 CB 1.063 14 residues pruned to eliminate duplicates Z: 6 4.290 1.369 0.224 0.832 0.800 0.800 CB 1.074 6 residues pruned to eliminate duplicates Z: 8 6.174 1.773 0.446 0.522 0.857 0.571 CB 1.038 8 residues pruned to eliminate duplicates Z: 8 4.344 1.499 0.399 0.795 0.857 0.286 CB 0.705 8 residues pruned to eliminate duplicates Z: 8 11.260 1.815 0.848 0.823 0.857 0.857 CB 1.119 8 residues pruned to eliminate duplicates Z: 20 13.884 1.696 0.514 0.849 0.947 0.684 CB 0.970 19 residues pruned to eliminate duplicates Z: 14 6.375 1.596 0.248 0.346 0.769 0.615 CB 1.365 14 residues pruned to eliminate duplicates Z: 21 8.902 1.587 0.226 0.367 0.950 0.500 CB 1.244 16 residues pruned to eliminate duplicates Z: 7 2.964 1.201 0.387 0.203 1.000 0.500 O 1.033 6 1.548 1.251 0.317 0.533 0.800 0.400 N 0.508 ? Z: 6 3.017 1.415 0.590 0.468 0.600 0.600 CB 1.032 Z: 7 8.053 1.508 0.756 0.792 0.833 0.500 CA 1.153 Z: 24 10.064 1.579 0.734 0.406 0.739 0.391 CB 1.145 15 residues pruned to eliminate duplicates Z: 15 11.421 1.622 0.651 0.878 1.000 0.714 CB 0.827 15 residues pruned to eliminate duplicates Z: 6 2.503 1.322 0.017 0.486 0.800 0.400 N 1.056 Z: 8 6.178 1.647 0.501 0.529 1.000 0.857 CA 0.918 8 residues pruned to eliminate duplicates Z: 7 4.265 1.402 0.223 0.664 0.833 0.667 CB 1.047 8 residues pruned to eliminate duplicates Z: 7 2.932 1.473 0.123 0.545 0.667 0.667 CB 1.038 7 residues pruned to eliminate duplicates Z: 8 4.166 1.371 0.351 0.380 0.857 0.429 CB 1.127 7 residues pruned to eliminate duplicates Z: 11 3.117 1.408 0.089 0.336 0.700 0.300 CB 1.098 Z: 6 3.828 1.464 0.163 0.532 1.000 0.800 CB 0.974 6 residues pruned to eliminate duplicates Z: 8 2.794 1.281 0.194 0.337 0.714 0.714 CB 1.154 Z: 10 8.227 1.674 0.545 0.525 0.889 0.444 CB 1.164 10 residues pruned to eliminate duplicates Z: 23 9.784 1.531 0.416 0.735 0.864 0.500 CB 0.902 23 residues pruned to eliminate duplicates Z: 9 2.412 1.346 0.569 0.394 0.750 0.375 CB 0.602 Z: 13 9.976 1.745 0.873 0.503 0.833 0.833 CB 1.055 11 residues pruned to eliminate duplicates Z: 9 3.735 1.336 0.569 0.551 0.750 0.625 CB 0.800 9 residues pruned to eliminate duplicates Z: 6 3.773 1.316 0.523 0.476 0.800 0.400 O 1.079 Z: 22 12.207 1.531 0.502 0.797 0.905 0.667 CB 0.987 22 residues pruned to eliminate duplicates Z: 8 5.720 1.663 0.700 0.414 0.714 0.571 CB 1.172 Z: 10 15.715 1.941 1.570 0.658 1.000 1.000 CB 0.907 12 residues pruned to eliminate duplicates Z: 10 3.208 1.543 0.185 0.248 0.889 0.444 CA 0.880 Z: 12 6.222 1.641 0.477 0.528 0.818 0.545 CB 0.920 22 residues pruned to eliminate duplicates Z: 9 4.530 1.667 0.797 0.332 0.625 0.500 CB 1.029 19 residues pruned to eliminate duplicates Z: 12 5.304 1.638 0.428 0.423 0.909 0.545 CB 0.815 12 residues pruned to eliminate duplicates Z: 8 6.028 1.786 0.028 0.558 1.000 0.714 CB 1.173 Z: 19 14.526 1.778 0.445 0.655 1.000 0.667 CB 1.154 19 residues pruned to eliminate duplicates Z: 7 5.021 1.446 -0.046 0.691 1.000 1.000 CA 1.249 Z: 6 2.307 1.424 0.041 0.468 0.800 0.400 CB 0.899 6 residues pruned to eliminate duplicates Z: 6 3.173 1.282 0.229 0.642 0.800 0.600 CA 0.986 Z: 12 8.867 1.668 0.451 0.625 0.909 0.636 CB 1.080 12 residues pruned to eliminate duplicates Z: 6 2.102 1.362 0.196 0.691 0.800 0.400 CA 0.606 6 residues pruned to eliminate duplicates Z: 6 2.278 1.552 -0.033 0.383 0.800 0.400 CB 0.960 6 1.684 1.258 -0.010 0.277 1.000 0.400 CB 0.778 ? Z: 7 4.848 1.501 0.745 0.698 0.833 0.500 CB 0.757 7 residues pruned to eliminate duplicates Z: 10 2.303 1.289 0.342 0.183 0.667 0.222 O 0.975 Z: 8 4.568 1.562 0.332 0.342 0.714 0.286 N 1.379 8 residues pruned to eliminate duplicates Z: 12 3.826 1.626 0.197 0.257 0.727 0.273 CB 1.077 12 residues pruned to eliminate duplicates Z: 10 12.834 1.736 0.521 0.897 1.000 0.889 CA 1.159 18 residues pruned to eliminate duplicates Z: 19 5.492 1.360 0.639 0.240 0.778 0.444 CB 1.009 10 residues pruned to eliminate duplicates 6 1.739 1.465 0.267 0.202 0.800 0.200 CB 0.747 ? Z: 6 2.362 1.364 0.151 0.312 0.800 0.400 CA 1.036 Z: 8 2.294 1.142 0.921 0.209 0.714 0.286 N 0.781 Z: 6 5.691 1.479 0.233 0.738 1.000 0.400 CB 1.128 Z: 7 2.472 1.477 0.155 0.285 0.833 0.500 CB 0.905 7 residues pruned to eliminate duplicates 231 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 7 D: 8 E: 6 F: 7 G: 20 H: 27 I: 8 J: 6 K: 12 L: 63 M: 11 N: 19 O: 6 P: 16 CC for partial structure against native data = 29.98 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.478, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.564, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.651, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.650, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.650, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.648, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.645, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1584 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 347 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 16.015 2.035 0.975 0.413 0.824 0.647 CB 1.285 B: 14 15.505 1.914 0.611 0.806 0.846 0.769 CA 1.262 C: 29 31.483 2.156 0.264 0.843 1.000 0.893 CA 1.626 D: 13 21.857 2.009 0.468 0.897 1.000 0.667 CA 1.531 13 residues pruned to eliminate duplicates E: 29 31.495 2.174 0.302 0.821 1.000 0.857 CA 1.591 29 residues pruned to eliminate duplicates F: 18 11.770 1.971 0.520 0.314 0.824 0.529 CA 1.422 G: 31 30.686 2.161 0.377 0.824 0.900 0.767 CA 1.579 23 residues pruned to eliminate duplicates H: 16 26.234 2.282 0.685 0.840 0.867 0.600 CA 1.517 17 residues pruned to eliminate duplicates I: 9 5.556 1.965 0.533 0.333 0.750 0.500 CB 1.044 J: 14 23.226 2.022 0.624 0.914 1.000 0.923 CA 1.387 14 residues pruned to eliminate duplicates K: 22 16.236 1.716 0.394 0.814 0.952 0.714 CB 1.184 L: 20 26.552 2.081 0.533 0.841 0.947 0.737 CB 1.503 21 residues pruned to eliminate duplicates M: 13 20.289 2.076 0.564 0.928 0.917 0.833 CA 1.378 13 residues pruned to eliminate duplicates N: 15 17.319 2.064 1.040 0.470 0.857 0.643 CB 1.323 15 residues pruned to eliminate duplicates O: 12 24.185 2.247 0.386 0.933 1.000 1.000 CA 1.634 13 residues pruned to eliminate duplicates P: 13 21.175 2.113 1.170 0.465 0.917 0.667 CB 1.508 18 residues pruned to eliminate duplicates Q: 14 16.253 1.895 0.724 0.873 1.000 0.615 CB 1.005 R: 17 34.170 2.138 1.084 0.787 1.000 0.438 CB 1.490 16 residues pruned to eliminate duplicates S: 16 24.218 2.320 0.227 0.882 1.000 0.867 CA 1.589 16 residues pruned to eliminate duplicates T: 11 25.039 2.235 1.280 0.591 0.900 0.800 CB 1.582 12 residues pruned to eliminate duplicates U: 17 30.584 2.245 0.728 0.842 1.000 0.750 CA 1.468 17 residues pruned to eliminate duplicates V: 13 16.715 1.853 0.694 0.880 1.000 0.833 CB 1.114 13 residues pruned to eliminate duplicates W: 15 25.550 2.313 0.463 0.912 1.000 1.000 CA 1.430 15 residues pruned to eliminate duplicates X: 13 17.255 1.975 0.686 0.887 1.000 0.750 CB 1.078 14 residues pruned to eliminate duplicates Y: 9 19.921 1.871 1.137 0.804 1.000 0.500 CB 1.351 Z: 9 8.972 1.659 0.583 0.700 1.000 0.500 N 1.007 Z: 16 32.915 2.317 0.706 0.859 1.000 0.800 CA 1.583 16 residues pruned to eliminate duplicates Z: 9 12.732 1.818 0.749 0.758 0.875 0.750 CA 1.286 9 residues pruned to eliminate duplicates Z: 17 25.151 2.168 0.583 0.845 1.000 0.812 CA 1.362 18 residues pruned to eliminate duplicates Z: 19 12.935 1.810 0.969 0.413 0.889 0.500 CB 1.055 Z: 13 16.184 2.048 0.236 0.893 1.000 0.833 CA 1.324 13 residues pruned to eliminate duplicates Z: 26 26.729 2.064 0.481 0.779 0.920 0.800 CB 1.486 26 residues pruned to eliminate duplicates Z: 28 40.250 2.245 0.563 0.841 0.963 0.630 CA 1.709 28 residues pruned to eliminate duplicates Z: 15 7.260 1.747 0.093 0.457 0.929 0.714 CB 1.143 Z: 18 21.772 2.032 0.510 0.839 1.000 0.824 CA 1.286 18 residues pruned to eliminate duplicates Z: 11 12.804 1.826 0.474 0.901 1.000 0.800 CB 1.073 11 residues pruned to eliminate duplicates Z: 14 13.053 1.924 0.294 0.846 0.923 0.692 CB 1.170 14 residues pruned to eliminate duplicates Z: 15 12.361 1.793 0.840 0.534 0.857 0.571 CB 1.130 13 residues pruned to eliminate duplicates Z: 14 16.589 1.915 0.409 0.889 1.000 0.769 CB 1.228 14 residues pruned to eliminate duplicates Z: 8 11.605 1.886 0.509 0.788 1.000 0.857 CB 1.197 8 residues pruned to eliminate duplicates Z: 15 17.965 1.838 0.555 0.884 1.000 0.714 CB 1.214 15 residues pruned to eliminate duplicates Z: 12 8.133 1.742 0.045 0.644 1.000 0.909 CB 1.177 11 residues pruned to eliminate duplicates Z: 22 14.467 1.905 0.376 0.527 0.857 0.619 N 1.367 18 residues pruned to eliminate duplicates Z: 17 15.374 1.900 0.231 0.822 0.875 0.688 CB 1.421 14 residues pruned to eliminate duplicates Z: 8 16.825 2.017 0.827 0.711 0.857 0.714 CB 1.662 8 residues pruned to eliminate duplicates Z: 59 27.800 1.935 0.614 0.459 0.845 0.569 CB 1.443 36 residues pruned to eliminate duplicates Z: 14 21.343 1.962 0.744 0.899 1.000 0.692 CA 1.237 14 residues pruned to eliminate duplicates Z: 9 12.738 1.773 0.694 0.739 0.875 0.500 N 1.383 8 residues pruned to eliminate duplicates Z: 12 22.360 2.178 0.613 0.873 1.000 0.727 CA 1.397 12 residues pruned to eliminate duplicates Z: 19 16.374 1.836 0.284 0.778 0.944 0.722 CB 1.356 19 residues pruned to eliminate duplicates Z: 25 19.541 1.786 0.313 0.845 0.958 0.708 CB 1.320 25 residues pruned to eliminate duplicates Z: 8 14.497 1.941 0.726 0.781 1.000 0.714 CB 1.277 8 residues pruned to eliminate duplicates Z: 50 19.036 1.930 0.626 0.345 0.837 0.469 CB 1.225 41 residues pruned to eliminate duplicates Z: 6 7.775 1.775 0.085 0.823 1.000 1.000 N 1.364 Z: 37 36.668 2.119 0.454 0.844 0.944 0.806 CA 1.563 36 residues pruned to eliminate duplicates Z: 8 7.452 1.893 -0.122 0.740 1.000 1.000 CB 1.366 8 residues pruned to eliminate duplicates Z: 34 17.934 1.926 0.500 0.460 0.848 0.606 CB 1.326 34 residues pruned to eliminate duplicates Z: 7 4.211 1.655 0.177 0.717 1.000 0.833 CB 0.725 6 residues pruned to eliminate duplicates Z: 13 24.066 2.101 0.606 0.901 1.000 0.917 CA 1.470 13 residues pruned to eliminate duplicates Z: 13 24.910 2.123 1.399 0.559 0.917 0.833 CB 1.454 12 residues pruned to eliminate duplicates Z: 16 33.740 2.327 0.641 0.905 1.000 0.933 CA 1.623 16 residues pruned to eliminate duplicates Z: 11 17.374 1.867 0.699 0.898 1.000 0.800 CB 1.239 11 residues pruned to eliminate duplicates Z: 17 28.619 2.130 0.544 0.876 1.000 0.812 CB 1.582 17 residues pruned to eliminate duplicates Z: 16 20.784 1.924 0.784 0.836 1.000 0.733 CB 1.170 15 residues pruned to eliminate duplicates Z: 16 27.925 2.363 0.412 0.873 1.000 0.800 CA 1.573 16 residues pruned to eliminate duplicates Z: 15 15.889 1.958 0.219 0.870 1.000 0.857 CB 1.299 15 residues pruned to eliminate duplicates Z: 13 18.204 2.059 0.291 0.860 1.000 0.917 CA 1.453 13 residues pruned to eliminate duplicates Z: 22 15.186 1.868 0.655 0.404 0.952 0.667 CB 1.245 22 residues pruned to eliminate duplicates Z: 11 6.601 1.808 0.379 0.309 0.700 0.700 N 1.479 Z: 8 7.523 1.711 0.588 0.465 1.000 1.000 N 1.084 Z: 6 7.183 1.964 0.889 0.425 0.800 0.600 CB 1.170 Z: 26 20.483 1.763 0.361 0.809 0.960 0.680 CB 1.359 26 residues pruned to eliminate duplicates Z: 37 34.228 2.070 0.513 0.813 0.944 0.750 CA 1.468 37 residues pruned to eliminate duplicates Z: 21 25.170 2.035 0.547 0.834 0.950 0.750 CB 1.411 21 residues pruned to eliminate duplicates Z: 67 46.086 2.117 0.569 0.694 0.939 0.727 CB 1.523 113 residues pruned to eliminate duplicates Z: 16 37.017 2.266 0.794 0.933 1.000 0.467 CB 1.641 16 residues pruned to eliminate duplicates Z: 13 9.229 1.594 0.374 0.785 0.917 0.833 CA 1.033 Z: 9 14.311 1.450 1.396 0.729 1.000 0.750 N 1.185 Z: 12 16.527 1.778 0.540 0.885 1.000 0.727 CA 1.314 13 residues pruned to eliminate duplicates Z: 25 18.942 1.766 0.406 0.798 0.917 0.708 CB 1.308 25 residues pruned to eliminate duplicates Z: 8 7.753 1.565 0.746 0.657 0.857 0.429 CB 1.082 Z: 14 14.219 1.960 0.522 0.417 0.923 0.538 N 1.562 14 residues pruned to eliminate duplicates Z: 13 15.342 1.948 0.344 0.928 1.000 0.917 CA 1.184 13 residues pruned to eliminate duplicates Z: 9 7.930 1.932 0.102 0.661 0.875 0.875 CB 1.296 9 residues pruned to eliminate duplicates Z: 10 11.684 1.787 0.615 0.746 0.778 0.667 CA 1.392 10 residues pruned to eliminate duplicates Z: 12 9.011 1.902 0.300 0.459 0.818 0.636 CB 1.401 12 residues pruned to eliminate duplicates Z: 8 8.724 1.678 0.226 0.912 1.000 0.714 CB 1.136 Z: 9 6.376 1.596 0.518 0.558 1.000 0.500 CB 0.879 Z: 7 15.677 2.041 0.568 0.883 0.833 0.833 O 1.736 8 residues pruned to eliminate duplicates Z: 13 5.216 1.311 0.281 0.728 0.917 0.667 CB 0.796 13 residues pruned to eliminate duplicates Z: 26 16.669 1.966 0.647 0.309 0.880 0.560 CB 1.447 8 residues pruned to eliminate duplicates Z: 7 3.218 1.533 0.446 0.236 1.000 0.667 CB 0.806 Z: 15 18.585 1.998 0.291 0.870 1.000 0.786 CB 1.406 15 residues pruned to eliminate duplicates Z: 8 7.029 1.868 0.365 0.484 0.857 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 13 18.153 1.984 0.484 0.880 1.000 0.917 CA 1.289 13 residues pruned to eliminate duplicates Z: 37 37.993 2.137 0.597 0.775 0.917 0.778 CB 1.588 37 residues pruned to eliminate duplicates Z: 29 35.076 2.140 0.535 0.837 0.964 0.643 CB 1.566 29 residues pruned to eliminate duplicates Z: 6 7.042 1.824 -0.083 0.763 1.000 0.800 CB 1.492 Z: 35 22.672 2.009 0.719 0.416 0.882 0.500 CB 1.394 30 residues pruned to eliminate duplicates Z: 16 19.824 1.931 0.756 0.837 0.933 0.333 CB 1.209 16 residues pruned to eliminate duplicates Z: 13 18.208 1.982 0.640 0.892 1.000 0.833 CB 1.161 13 residues pruned to eliminate duplicates Z: 8 11.462 1.783 0.398 0.823 1.000 0.857 CA 1.314 8 residues pruned to eliminate duplicates Z: 14 13.160 1.882 0.644 0.388 0.923 0.462 CA 1.439 14 residues pruned to eliminate duplicates Z: 15 14.673 1.888 0.140 0.876 1.000 0.929 CB 1.323 15 residues pruned to eliminate duplicates Z: 11 5.602 1.431 0.556 0.388 0.800 0.500 N 1.119 Z: 25 17.290 2.021 0.808 0.428 0.792 0.625 CB 1.315 25 residues pruned to eliminate duplicates Z: 14 22.019 2.031 0.611 0.854 1.000 0.692 CA 1.379 14 residues pruned to eliminate duplicates Z: 12 11.838 1.758 0.596 0.808 0.818 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 22 23.314 2.129 0.866 0.443 0.952 0.476 CB 1.426 24 residues pruned to eliminate duplicates Z: 15 13.333 1.740 0.314 0.883 1.000 0.786 CB 1.127 15 residues pruned to eliminate duplicates Z: 8 8.202 1.767 0.664 0.571 0.857 0.714 CB 1.148 Z: 87 41.526 2.015 0.706 0.564 0.919 0.535 CB 1.332 87 residues pruned to eliminate duplicates Z: 53 25.218 2.008 0.637 0.468 0.865 0.538 CB 1.271 61 residues pruned to eliminate duplicates Z: 13 19.902 2.023 0.528 0.859 1.000 0.833 CA 1.368 13 residues pruned to eliminate duplicates Z: 8 13.179 1.820 0.640 0.781 1.000 0.857 N 1.303 8 residues pruned to eliminate duplicates 6 1.408 1.215 0.090 0.313 0.600 0.400 O 0.975 ? Z: 11 11.531 1.852 0.684 0.592 0.900 0.700 CB 1.190 11 residues pruned to eliminate duplicates Z: 18 10.829 1.904 0.388 0.333 0.882 0.412 CB 1.351 18 residues pruned to eliminate duplicates Z: 38 46.039 2.176 0.725 0.768 0.973 0.730 CB 1.635 38 residues pruned to eliminate duplicates Z: 16 11.827 1.806 0.403 0.502 0.867 0.667 N 1.387 16 residues pruned to eliminate duplicates Z: 8 3.284 1.457 0.645 0.362 0.714 0.571 CB 0.840 8 residues pruned to eliminate duplicates Z: 12 23.871 2.058 1.141 0.687 1.000 0.818 CB 1.377 12 residues pruned to eliminate duplicates Z: 17 26.947 2.183 0.681 0.873 0.938 0.750 CA 1.426 17 residues pruned to eliminate duplicates Z: 6 8.413 1.576 0.687 0.626 1.000 0.600 N 1.257 6 residues pruned to eliminate duplicates Z: 16 20.576 1.924 0.639 0.860 1.000 0.667 CB 1.239 16 residues pruned to eliminate duplicates Z: 8 2.729 1.725 0.113 0.660 0.857 0.429 CB 0.541 8 residues pruned to eliminate duplicates Z: 16 19.256 1.911 0.728 0.904 0.867 0.600 CB 1.238 16 residues pruned to eliminate duplicates 7 1.789 1.319 0.674 0.462 0.667 0.333 CB 0.516 ? Z: 9 6.785 1.587 0.309 0.776 1.000 0.625 CB 0.905 9 residues pruned to eliminate duplicates Z: 11 10.893 1.498 0.685 0.853 1.000 0.600 CB 1.008 8 residues pruned to eliminate duplicates Z: 12 5.710 1.893 0.499 0.194 0.818 0.545 CB 1.068 12 residues pruned to eliminate duplicates Z: 10 8.322 1.571 0.534 0.820 0.889 0.556 CB 0.981 10 residues pruned to eliminate duplicates Z: 10 14.147 1.862 0.421 0.893 1.000 0.556 CA 1.279 10 residues pruned to eliminate duplicates Z: 18 22.608 2.066 0.451 0.885 0.941 0.941 CA 1.404 18 residues pruned to eliminate duplicates Z: 6 6.000 1.848 0.168 0.642 1.000 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 37 35.107 2.112 0.503 0.788 0.917 0.750 CB 1.561 37 residues pruned to eliminate duplicates Z: 8 7.470 1.653 0.538 0.761 0.857 0.571 CB 1.028 9 residues pruned to eliminate duplicates Z: 6 8.814 1.846 0.379 0.733 1.000 0.600 CB 1.256 6 residues pruned to eliminate duplicates Z: 11 13.408 1.844 0.528 0.902 0.900 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 52 40.265 2.097 0.603 0.653 0.941 0.706 CB 1.545 52 residues pruned to eliminate duplicates Z: 9 4.804 1.643 0.445 0.302 0.750 0.375 CB 1.190 Z: 14 11.604 1.869 0.271 0.677 0.923 0.615 CB 1.248 14 residues pruned to eliminate duplicates Z: 9 9.199 1.596 0.409 0.874 1.000 0.625 CB 1.053 9 residues pruned to eliminate duplicates Z: 20 25.332 2.068 0.658 0.854 0.895 0.737 CB 1.399 20 residues pruned to eliminate duplicates Z: 28 14.291 1.814 0.333 0.451 0.926 0.519 CB 1.291 28 residues pruned to eliminate duplicates Z: 21 5.378 1.669 0.444 0.214 0.650 0.400 CB 1.075 Z: 39 33.069 2.090 0.629 0.699 0.868 0.658 CB 1.513 39 residues pruned to eliminate duplicates Z: 45 17.446 1.872 0.569 0.382 0.818 0.432 CB 1.241 45 residues pruned to eliminate duplicates Z: 16 16.223 1.938 0.333 0.828 0.933 0.800 CB 1.308 16 residues pruned to eliminate duplicates Z: 11 16.270 1.871 0.479 0.913 1.000 1.000 CB 1.316 11 residues pruned to eliminate duplicates Z: 8 8.120 1.801 0.670 0.481 1.000 1.000 CA 1.040 9 residues pruned to eliminate duplicates Z: 6 6.050 1.732 0.120 0.567 1.000 0.600 N 1.307 6 residues pruned to eliminate duplicates Z: 7 13.315 2.020 0.752 0.607 1.000 0.833 CB 1.387 7 residues pruned to eliminate duplicates Z: 12 17.786 2.186 0.183 0.909 1.000 0.909 CA 1.472 12 residues pruned to eliminate duplicates Z: 11 6.147 1.661 0.526 0.321 0.800 0.600 CB 1.168 Z: 17 7.791 1.840 0.548 0.375 0.625 0.312 CB 1.251 17 residues pruned to eliminate duplicates Z: 7 2.459 1.561 0.357 0.407 0.667 0.500 N 0.784 7 residues pruned to eliminate duplicates Z: 26 23.388 2.021 0.554 0.654 0.960 0.680 CA 1.345 26 residues pruned to eliminate duplicates Z: 14 17.279 2.076 0.479 0.538 1.000 0.692 CA 1.504 14 residues pruned to eliminate duplicates Z: 11 14.538 1.730 0.726 0.870 0.900 0.600 CA 1.248 11 residues pruned to eliminate duplicates Z: 10 17.298 1.866 0.952 0.837 0.889 0.778 CB 1.332 10 residues pruned to eliminate duplicates Z: 43 29.674 2.076 0.584 0.625 0.881 0.405 CB 1.404 43 residues pruned to eliminate duplicates Z: 7 5.414 1.476 0.626 0.593 0.833 0.667 N 1.012 7 residues pruned to eliminate duplicates Z: 7 5.645 1.666 -0.058 0.871 1.000 1.000 CB 1.072 8 residues pruned to eliminate duplicates Z: 8 8.318 1.735 0.499 0.791 1.000 0.714 CB 0.936 29 residues pruned to eliminate duplicates Z: 7 4.824 1.430 0.853 0.384 1.000 0.667 CB 0.841 Z: 25 14.876 1.902 0.578 0.466 0.875 0.667 CB 1.196 25 residues pruned to eliminate duplicates Z: 6 3.823 1.518 0.475 0.568 0.800 0.600 CB 0.893 Z: 11 13.259 1.772 0.407 0.866 1.000 0.800 CA 1.230 11 residues pruned to eliminate duplicates Z: 23 18.901 2.065 0.341 0.599 1.000 0.591 CA 1.325 23 residues pruned to eliminate duplicates Z: 14 5.831 1.606 0.620 0.332 0.769 0.385 CB 0.971 14 residues pruned to eliminate duplicates Z: 14 19.491 1.881 0.728 0.910 1.000 0.615 CB 1.180 14 residues pruned to eliminate duplicates Z: 14 21.983 2.107 0.601 0.856 1.000 0.769 CA 1.333 14 residues pruned to eliminate duplicates Z: 8 8.129 1.749 0.903 0.718 0.857 0.857 CB 0.884 6 residues pruned to eliminate duplicates Z: 6 2.186 1.516 -0.029 0.460 0.800 0.400 CB 0.865 Z: 7 3.064 1.549 0.240 0.523 0.833 0.667 CB 0.764 Z: 16 19.317 1.913 0.724 0.870 0.933 0.600 CB 1.182 16 residues pruned to eliminate duplicates Z: 21 21.333 1.917 0.650 0.594 0.950 0.650 CB 1.451 44 residues pruned to eliminate duplicates Z: 11 15.505 1.851 0.589 0.903 1.000 0.700 CB 1.189 Z: 7 5.661 1.593 0.861 0.339 0.833 0.500 CA 1.116 5 residues pruned to eliminate duplicates Z: 15 7.036 1.771 0.354 0.369 0.786 0.500 CB 1.148 15 residues pruned to eliminate duplicates Z: 6 3.826 1.488 0.531 0.646 0.800 0.600 N 0.819 Z: 6 12.771 1.898 1.096 0.679 1.000 1.000 CA 1.218 Z: 10 5.316 1.525 0.361 0.892 1.000 0.889 CB 0.613 Z: 11 6.559 1.833 0.875 0.400 0.700 0.600 CB 0.958 6 1.774 1.393 0.289 0.761 1.000 0.600 CB 0.350 ? Z: 9 5.357 1.595 0.429 0.877 0.875 0.750 CB 0.689 10 residues pruned to eliminate duplicates Z: 13 22.475 2.034 0.671 0.928 1.000 0.833 CB 1.336 13 residues pruned to eliminate duplicates Z: 26 14.992 1.831 0.584 0.399 0.880 0.320 CB 1.307 26 residues pruned to eliminate duplicates Z: 28 21.164 1.976 0.481 0.687 0.815 0.667 CB 1.439 28 residues pruned to eliminate duplicates Z: 8 4.853 1.456 0.515 0.565 1.000 0.714 CB 0.781 7 residues pruned to eliminate duplicates Z: 33 36.884 2.136 0.664 0.749 0.938 0.688 CB 1.566 33 residues pruned to eliminate duplicates Z: 7 5.955 1.564 0.423 0.587 0.833 0.500 CB 1.206 7 residues pruned to eliminate duplicates Z: 48 33.766 2.046 0.792 0.554 0.872 0.638 CB 1.461 82 residues pruned to eliminate duplicates Z: 6 5.006 1.715 0.823 0.478 1.000 0.800 CB 0.732 6 residues pruned to eliminate duplicates Z: 14 16.061 1.852 0.343 0.884 1.000 1.000 CA 1.294 14 residues pruned to eliminate duplicates Z: 26 15.796 1.743 0.406 0.728 0.920 0.640 CB 1.141 26 residues pruned to eliminate duplicates Z: 6 11.994 1.921 0.732 0.777 1.000 0.600 CB 1.262 Z: 7 2.671 1.485 0.643 0.651 0.667 0.667 CB 0.582 Z: 9 3.226 1.613 0.352 0.283 0.750 0.375 CB 0.890 Z: 8 6.187 1.754 0.110 0.555 0.857 0.714 N 1.328 Z: 6 3.381 1.338 0.432 0.506 0.800 0.800 CB 0.981 Z: 7 4.958 1.678 0.296 0.598 0.833 0.833 N 1.017 Z: 12 21.534 2.167 0.388 0.908 1.000 0.636 CB 1.534 12 residues pruned to eliminate duplicates Z: 8 6.341 1.593 0.302 0.582 1.000 0.571 CB 1.068 8 residues pruned to eliminate duplicates Z: 20 10.468 1.761 0.456 0.540 0.789 0.526 CB 1.140 13 residues pruned to eliminate duplicates Z: 12 2.848 1.661 0.611 0.179 0.455 0.273 CB 1.040 12 residues pruned to eliminate duplicates Z: 14 14.754 1.877 0.330 0.892 1.000 0.923 CB 1.178 14 residues pruned to eliminate duplicates Z: 51 28.301 1.990 0.560 0.496 0.840 0.540 CB 1.541 51 residues pruned to eliminate duplicates Z: 26 21.254 2.098 0.249 0.648 0.960 0.640 CA 1.471 26 residues pruned to eliminate duplicates Z: 19 17.828 1.890 0.720 0.486 0.889 0.611 CA 1.474 16 residues pruned to eliminate duplicates Z: 9 5.728 1.628 0.528 0.398 0.875 0.500 CB 1.036 Z: 12 6.578 1.443 0.266 0.577 1.000 0.727 CB 1.008 7 residues pruned to eliminate duplicates Z: 12 4.316 1.353 0.625 0.301 0.818 0.273 N 0.903 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.882 1.549 0.560 0.363 1.000 0.400 CA 1.047 6 residues pruned to eliminate duplicates Z: 11 12.424 1.957 0.662 0.629 0.900 0.600 CB 1.189 11 residues pruned to eliminate duplicates Z: 16 11.622 1.777 0.812 0.406 0.867 0.667 CB 1.187 18 residues pruned to eliminate duplicates Z: 6 3.275 1.602 0.765 0.322 0.800 0.800 CB 0.788 6 residues pruned to eliminate duplicates Z: 9 7.226 1.718 0.419 0.407 1.000 0.750 N 1.155 9 residues pruned to eliminate duplicates Z: 8 8.790 1.766 0.658 0.461 0.857 0.857 CA 1.377 8 residues pruned to eliminate duplicates Z: 9 8.666 1.730 0.386 0.438 1.000 0.625 CB 1.362 14 residues pruned to eliminate duplicates Z: 6 2.010 1.275 0.331 0.321 0.800 0.800 CA 0.807 6 residues pruned to eliminate duplicates Z: 8 6.842 1.743 0.416 0.489 0.857 0.857 CA 1.236 8 residues pruned to eliminate duplicates Z: 16 6.062 1.569 0.544 0.532 0.867 0.467 CB 0.723 Z: 6 5.171 1.560 0.396 0.841 1.000 0.800 CB 0.792 6 residues pruned to eliminate duplicates Z: 8 5.668 1.612 0.405 0.855 1.000 0.714 CB 0.698 8 residues pruned to eliminate duplicates Z: 9 5.642 1.667 0.382 0.700 1.000 0.500 CB 0.721 8 residues pruned to eliminate duplicates Z: 6 4.285 1.555 0.244 0.350 1.000 0.800 CB 1.164 6 residues pruned to eliminate duplicates Z: 6 7.896 1.794 0.246 0.715 1.000 0.600 CA 1.300 6 residues pruned to eliminate duplicates Z: 10 6.081 1.548 0.487 0.726 1.000 0.556 CB 0.718 10 residues pruned to eliminate duplicates Z: 12 7.557 1.532 0.380 0.670 1.000 0.455 CB 0.921 12 residues pruned to eliminate duplicates Z: 11 6.727 1.562 0.219 0.760 0.900 0.700 CB 0.986 9 residues pruned to eliminate duplicates Z: 10 8.408 1.526 0.484 0.846 1.000 0.778 CB 0.919 10 residues pruned to eliminate duplicates Z: 10 6.654 1.579 0.591 0.737 1.000 0.556 CB 0.714 10 residues pruned to eliminate duplicates Z: 20 11.133 1.779 0.447 0.531 0.895 0.579 CB 1.075 38 residues pruned to eliminate duplicates Z: 19 12.832 1.923 0.289 0.529 1.000 0.833 CB 1.186 19 residues pruned to eliminate duplicates Z: 18 14.605 1.856 0.479 0.606 1.000 0.647 CB 1.167 18 residues pruned to eliminate duplicates Z: 32 16.437 2.008 0.468 0.419 0.839 0.548 CB 1.300 32 residues pruned to eliminate duplicates Z: 29 23.562 2.015 0.709 0.476 0.929 0.500 CB 1.427 29 residues pruned to eliminate duplicates Z: 31 15.660 1.942 0.500 0.419 0.800 0.400 CB 1.335 31 residues pruned to eliminate duplicates Z: 18 13.588 1.851 0.818 0.361 0.882 0.529 CB 1.289 15 residues pruned to eliminate duplicates Z: 7 6.242 1.595 0.744 0.361 0.833 0.667 CB 1.278 Z: 7 6.278 1.792 0.909 0.332 0.667 0.333 CA 1.351 7 residues pruned to eliminate duplicates Z: 18 14.736 1.926 0.681 0.376 0.824 0.471 CB 1.531 25 residues pruned to eliminate duplicates Z: 6 4.612 1.737 1.104 0.229 0.600 0.000 N 1.291 6 residues pruned to eliminate duplicates Z: 15 4.782 1.721 0.573 0.208 0.571 0.214 CB 1.167 15 residues pruned to eliminate duplicates Z: 17 11.284 1.911 0.690 0.298 0.750 0.438 CB 1.459 16 residues pruned to eliminate duplicates Z: 7 7.133 1.474 0.712 0.519 1.000 0.667 N 1.132 7 residues pruned to eliminate duplicates Z: 79 30.014 1.932 0.653 0.448 0.885 0.526 CB 1.269 79 residues pruned to eliminate duplicates Z: 15 16.058 2.105 0.590 0.432 0.857 0.643 CB 1.605 20 residues pruned to eliminate duplicates Z: 25 19.510 1.760 0.441 0.777 0.917 0.583 CB 1.342 25 residues pruned to eliminate duplicates Z: 11 7.223 1.402 0.367 0.742 0.900 0.800 CB 1.066 11 residues pruned to eliminate duplicates Z: 7 8.371 1.459 0.494 0.860 1.000 1.000 CB 1.153 7 residues pruned to eliminate duplicates Z: 10 6.575 1.399 0.296 0.798 0.889 0.556 CA 1.048 10 residues pruned to eliminate duplicates Z: 12 6.756 1.528 0.183 0.727 0.818 0.545 CA 1.123 12 residues pruned to eliminate duplicates Z: 24 10.951 1.716 0.255 0.581 0.870 0.609 CB 1.128 24 residues pruned to eliminate duplicates Z: 18 11.249 1.794 0.260 0.700 0.882 0.529 CB 1.139 18 residues pruned to eliminate duplicates Z: 17 17.303 1.872 0.390 0.725 1.000 0.750 CB 1.357 17 residues pruned to eliminate duplicates Z: 18 16.721 1.829 0.313 0.790 1.000 0.706 CB 1.309 19 residues pruned to eliminate duplicates Z: 17 15.416 1.867 0.529 0.783 0.875 0.625 CB 1.202 17 residues pruned to eliminate duplicates Z: 15 13.816 1.882 0.611 0.684 0.929 0.643 CB 1.107 15 residues pruned to eliminate duplicates Z: 23 18.525 1.767 0.498 0.844 0.909 0.773 CB 1.221 23 residues pruned to eliminate duplicates Z: 15 14.941 1.881 0.829 0.712 0.857 0.571 CB 1.117 15 residues pruned to eliminate duplicates Z: 23 19.736 1.818 0.505 0.748 0.955 0.636 CB 1.291 22 residues pruned to eliminate duplicates Z: 16 22.996 1.938 0.710 0.863 1.000 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 13 22.169 2.005 0.888 0.911 1.000 0.667 CB 1.199 13 residues pruned to eliminate duplicates Z: 17 15.317 1.928 0.675 0.787 0.812 0.500 CB 1.134 17 residues pruned to eliminate duplicates Z: 22 18.338 1.822 0.522 0.784 0.952 0.714 CB 1.180 22 residues pruned to eliminate duplicates Z: 20 18.729 1.839 0.568 0.753 0.947 0.579 CB 1.255 20 residues pruned to eliminate duplicates Z: 25 16.195 1.795 0.554 0.735 0.875 0.500 CB 1.097 25 residues pruned to eliminate duplicates Z: 25 16.469 1.786 0.707 0.671 0.833 0.625 CB 1.130 25 residues pruned to eliminate duplicates Z: 22 18.630 1.818 0.529 0.783 0.952 0.667 CB 1.198 22 residues pruned to eliminate duplicates Z: 27 19.091 1.747 0.476 0.755 0.962 0.577 CB 1.203 27 residues pruned to eliminate duplicates 6 1.557 1.394 0.170 0.222 0.600 0.400 CB 0.986 ? Z: 11 20.663 2.087 1.195 0.592 0.900 0.900 CA 1.451 Z: 6 6.531 1.906 0.672 0.414 1.000 0.800 CA 1.003 5 residues pruned to eliminate duplicates Z: 7 12.590 2.039 1.010 0.492 1.000 0.667 CA 1.265 7 residues pruned to eliminate duplicates Z: 14 20.474 2.110 1.303 0.550 0.846 0.769 CA 1.315 14 residues pruned to eliminate duplicates Z: 14 20.244 2.195 0.971 0.546 0.923 0.615 CB 1.344 14 residues pruned to eliminate duplicates Z: 14 19.691 2.133 1.203 0.495 0.846 0.615 CB 1.380 14 residues pruned to eliminate duplicates Z: 27 22.528 1.983 0.941 0.404 0.885 0.500 CB 1.435 19 residues pruned to eliminate duplicates Z: 6 6.962 1.510 0.854 0.471 1.000 0.800 N 1.145 6 residues pruned to eliminate duplicates Z: 18 11.573 1.984 0.839 0.260 0.882 0.412 CB 1.147 18 residues pruned to eliminate duplicates Z: 18 7.943 1.973 0.426 0.292 0.706 0.353 CB 1.224 18 residues pruned to eliminate duplicates Z: 14 8.367 2.114 0.429 0.316 0.692 0.385 CB 1.360 14 residues pruned to eliminate duplicates Z: 18 11.000 2.037 0.442 0.308 0.824 0.353 CB 1.365 18 residues pruned to eliminate duplicates Z: 25 11.015 2.055 0.485 0.289 0.833 0.458 CB 1.120 25 residues pruned to eliminate duplicates Z: 64 41.418 2.129 0.682 0.604 0.905 0.587 CB 1.459 64 residues pruned to eliminate duplicates Z: 28 14.849 2.002 0.595 0.309 0.778 0.370 CB 1.421 28 residues pruned to eliminate duplicates Z: 26 11.065 1.880 0.393 0.343 0.800 0.400 CB 1.253 26 residues pruned to eliminate duplicates Z: 18 13.694 2.045 0.717 0.332 0.824 0.471 CA 1.381 18 residues pruned to eliminate duplicates Z: 59 41.131 2.121 0.635 0.604 0.897 0.638 CB 1.573 21 residues pruned to eliminate duplicates Z: 9 10.594 1.718 0.998 0.556 0.875 0.375 CA 1.182 9 residues pruned to eliminate duplicates Z: 20 14.017 1.996 0.755 0.419 0.789 0.526 CB 1.265 20 residues pruned to eliminate duplicates Z: 19 11.788 2.053 0.516 0.422 0.778 0.500 CB 1.244 19 residues pruned to eliminate duplicates Z: 16 10.304 2.026 0.711 0.289 0.733 0.467 CB 1.325 16 residues pruned to eliminate duplicates Z: 12 7.452 1.838 0.270 0.343 0.909 0.727 CB 1.257 12 residues pruned to eliminate duplicates Z: 31 9.201 1.939 0.271 0.266 0.767 0.367 CB 1.161 31 residues pruned to eliminate duplicates Z: 12 5.874 1.927 0.372 0.274 0.727 0.545 CB 1.189 12 residues pruned to eliminate duplicates Z: 30 9.339 1.864 0.458 0.296 0.828 0.483 CB 0.968 30 residues pruned to eliminate duplicates Z: 28 13.155 1.961 0.598 0.395 0.741 0.481 CB 1.219 28 residues pruned to eliminate duplicates Z: 54 36.884 2.069 0.539 0.622 0.925 0.623 CB 1.534 54 residues pruned to eliminate duplicates Z: 64 36.233 2.117 0.614 0.562 0.857 0.683 CB 1.467 64 residues pruned to eliminate duplicates Z: 47 37.996 2.140 0.574 0.689 0.935 0.761 CB 1.495 47 residues pruned to eliminate duplicates Z: 45 35.901 2.147 0.437 0.701 0.932 0.682 CB 1.568 45 residues pruned to eliminate duplicates Z: 49 35.059 2.149 0.403 0.668 0.958 0.667 CB 1.499 49 residues pruned to eliminate duplicates Z: 34 23.724 1.962 0.701 0.565 0.848 0.545 CB 1.369 34 residues pruned to eliminate duplicates Z: 43 35.264 2.149 0.408 0.711 0.905 0.690 CB 1.642 43 residues pruned to eliminate duplicates Z: 56 41.132 2.111 0.614 0.638 0.945 0.618 CB 1.513 39 residues pruned to eliminate duplicates Z: 36 32.307 2.199 0.307 0.806 0.943 0.743 CA 1.543 36 residues pruned to eliminate duplicates Z: 44 34.454 2.102 0.434 0.700 0.930 0.651 CA 1.562 44 residues pruned to eliminate duplicates Z: 69 34.093 2.098 0.512 0.560 0.868 0.647 CB 1.418 69 residues pruned to eliminate duplicates Z: 11 14.174 1.969 0.640 0.717 0.800 0.600 CB 1.426 11 residues pruned to eliminate duplicates Z: 56 31.034 2.041 0.504 0.605 0.873 0.564 CB 1.414 56 residues pruned to eliminate duplicates Z: 48 35.666 2.065 0.559 0.677 0.915 0.638 CB 1.501 48 residues pruned to eliminate duplicates Z: 41 41.755 2.167 0.636 0.724 0.925 0.675 CA 1.645 41 residues pruned to eliminate duplicates Z: 39 40.018 2.175 0.582 0.758 0.947 0.684 CA 1.584 39 residues pruned to eliminate duplicates Z: 62 46.596 2.150 0.615 0.655 0.951 0.623 CB 1.564 62 residues pruned to eliminate duplicates Z: 66 36.145 2.079 0.397 0.610 0.954 0.677 CB 1.458 66 residues pruned to eliminate duplicates Z: 58 32.819 2.056 0.530 0.613 0.895 0.684 CB 1.387 58 residues pruned to eliminate duplicates Z: 45 39.813 2.069 0.617 0.689 0.932 0.727 CB 1.619 45 residues pruned to eliminate duplicates Z: 43 40.064 2.154 0.540 0.704 0.952 0.619 CB 1.625 43 residues pruned to eliminate duplicates Z: 44 43.708 2.163 0.646 0.733 0.953 0.744 CB 1.593 44 residues pruned to eliminate duplicates Z: 49 39.676 2.116 0.499 0.706 0.958 0.792 CB 1.562 49 residues pruned to eliminate duplicates Z: 45 38.619 2.156 0.498 0.720 0.955 0.727 CB 1.548 45 residues pruned to eliminate duplicates Z: 52 34.343 2.103 0.548 0.619 0.922 0.647 CB 1.432 52 residues pruned to eliminate duplicates Z: 42 38.883 2.140 0.568 0.705 0.927 0.659 CB 1.621 42 residues pruned to eliminate duplicates Z: 41 40.868 2.144 0.642 0.726 0.950 0.700 CA 1.577 41 residues pruned to eliminate duplicates Z: 64 36.726 2.103 0.563 0.575 0.889 0.619 CB 1.473 64 residues pruned to eliminate duplicates Z: 57 32.169 2.021 0.454 0.605 0.946 0.679 CB 1.400 57 residues pruned to eliminate duplicates Z: 51 36.767 2.067 0.587 0.634 0.940 0.560 CB 1.487 51 residues pruned to eliminate duplicates Z: 45 38.118 2.111 0.631 0.678 0.955 0.682 CB 1.485 45 residues pruned to eliminate duplicates Z: 43 42.015 2.164 0.682 0.716 0.952 0.643 CB 1.538 43 residues pruned to eliminate duplicates Z: 40 43.956 2.201 0.702 0.742 0.923 0.718 CB 1.639 40 residues pruned to eliminate duplicates Z: 48 36.639 2.090 0.614 0.689 0.894 0.574 CB 1.491 48 residues pruned to eliminate duplicates Z: 40 47.428 2.162 0.765 0.767 0.974 0.667 CA 1.613 40 residues pruned to eliminate duplicates Z: 50 35.763 2.043 0.635 0.675 0.898 0.408 CB 1.450 50 residues pruned to eliminate duplicates Z: 41 41.271 2.181 0.627 0.718 0.925 0.625 CB 1.632 41 residues pruned to eliminate duplicates Z: 59 39.185 2.145 0.694 0.584 0.914 0.638 CB 1.429 59 residues pruned to eliminate duplicates Z: 47 37.133 2.066 0.632 0.671 0.935 0.587 CB 1.484 47 residues pruned to eliminate duplicates Z: 40 36.802 2.146 0.559 0.728 0.897 0.769 CB 1.599 40 residues pruned to eliminate duplicates Z: 52 36.965 2.077 0.633 0.623 0.941 0.588 CB 1.445 52 residues pruned to eliminate duplicates Z: 19 19.039 2.058 0.559 0.619 0.889 0.667 CB 1.407 19 residues pruned to eliminate duplicates Z: 15 20.303 2.020 0.457 0.770 1.000 0.857 CA 1.451 15 residues pruned to eliminate duplicates Z: 24 20.822 2.034 0.427 0.560 0.913 0.609 CB 1.546 24 residues pruned to eliminate duplicates Z: 23 19.551 1.883 0.605 0.626 0.909 0.500 CB 1.348 23 residues pruned to eliminate duplicates Z: 18 17.719 1.958 0.632 0.712 0.882 0.706 CA 1.258 18 residues pruned to eliminate duplicates Z: 17 18.343 1.976 0.578 0.656 0.875 0.688 CA 1.454 17 residues pruned to eliminate duplicates Z: 34 16.112 1.866 0.570 0.474 0.848 0.545 CB 1.159 54 residues pruned to eliminate duplicates Z: 16 20.766 2.057 0.482 0.726 1.000 0.800 CA 1.436 Z: 14 24.890 2.008 0.726 0.881 1.000 0.692 CA 1.442 16 residues pruned to eliminate duplicates Z: 8 11.478 2.213 0.273 0.486 1.000 0.714 CA 1.561 8 residues pruned to eliminate duplicates Z: 26 23.788 2.056 0.458 0.603 1.000 0.560 CB 1.439 26 residues pruned to eliminate duplicates Z: 29 23.335 2.022 0.469 0.588 1.000 0.607 CB 1.364 29 residues pruned to eliminate duplicates Z: 29 26.471 2.034 0.609 0.585 1.000 0.571 CB 1.409 31 residues pruned to eliminate duplicates Z: 6 12.216 2.141 0.684 0.574 1.000 0.400 CA 1.410 Z: 7 10.700 2.116 0.716 0.399 1.000 0.333 CA 1.338 13 residues pruned to eliminate duplicates Z: 28 22.937 2.020 0.478 0.638 0.963 0.593 CB 1.350 28 residues pruned to eliminate duplicates Z: 31 21.699 1.970 0.530 0.570 0.967 0.567 CB 1.271 31 residues pruned to eliminate duplicates Z: 27 22.952 2.024 0.463 0.629 1.000 0.577 CB 1.347 27 residues pruned to eliminate duplicates Z: 13 17.352 1.933 0.579 0.804 1.000 0.667 CA 1.259 13 residues pruned to eliminate duplicates Z: 28 24.377 2.010 0.506 0.631 1.000 0.630 CB 1.370 28 residues pruned to eliminate duplicates Z: 30 21.342 1.946 0.489 0.580 1.000 0.690 CA 1.266 30 residues pruned to eliminate duplicates Z: 28 25.596 2.029 0.619 0.621 1.000 0.704 CB 1.338 28 residues pruned to eliminate duplicates Z: 28 22.923 2.035 0.465 0.609 0.963 0.667 CA 1.386 28 residues pruned to eliminate duplicates Z: 28 22.756 2.008 0.373 0.639 1.000 0.630 CA 1.395 28 residues pruned to eliminate duplicates Z: 11 7.178 1.693 0.340 0.475 0.900 0.700 CB 1.140 9 residues pruned to eliminate duplicates Z: 7 10.073 1.663 0.403 0.776 1.000 0.500 CB 1.380 7 residues pruned to eliminate duplicates Z: 15 4.877 1.667 0.143 0.314 0.786 0.357 CB 1.070 9 residues pruned to eliminate duplicates Z: 9 5.431 1.435 0.375 0.578 0.875 0.500 CB 1.031 9 residues pruned to eliminate duplicates Z: 24 9.543 1.928 0.291 0.311 0.783 0.435 CB 1.260 14 residues pruned to eliminate duplicates Z: 7 6.022 1.757 0.424 0.438 1.000 0.667 CA 1.048 7 residues pruned to eliminate duplicates Z: 12 5.954 1.764 0.284 0.260 0.818 0.273 CA 1.275 13 residues pruned to eliminate duplicates Z: 7 5.604 1.546 0.489 0.594 1.000 0.667 CA 0.908 7 residues pruned to eliminate duplicates Z: 10 12.951 2.158 0.414 0.542 0.889 0.667 CB 1.527 10 residues pruned to eliminate duplicates Z: 21 11.955 2.015 0.262 0.362 0.850 0.550 CA 1.435 23 residues pruned to eliminate duplicates Z: 35 28.538 1.991 0.433 0.685 0.971 0.735 CB 1.491 69 residues pruned to eliminate duplicates Z: 12 9.535 1.914 0.461 0.469 0.909 0.545 CA 1.166 247 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 8 E: 9 F: 10 G: 13 H: 15 I: 26 J: 14 K: 63 L: 42 M: 15 N: 13 CC for partial structure against native data = 32.76 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.470, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.637, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.638, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.639, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1602 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 349 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 27.873 2.045 0.855 0.765 0.800 0.650 CA 1.624 B: 13 23.362 2.178 0.336 0.845 1.000 0.667 CB 1.723 13 residues pruned to eliminate duplicates C: 14 20.038 2.049 0.386 0.883 1.000 0.769 CA 1.415 D: 13 24.546 2.138 0.411 0.868 1.000 0.833 CB 1.716 13 residues pruned to eliminate duplicates E: 14 22.794 2.124 0.480 0.881 1.000 0.769 CA 1.457 14 residues pruned to eliminate duplicates F: 9 18.476 1.796 0.941 0.775 1.000 0.625 CB 1.469 G: 14 23.966 2.111 0.596 0.897 1.000 0.692 CB 1.412 14 residues pruned to eliminate duplicates H: 17 29.907 2.171 0.821 0.866 0.938 0.750 CA 1.477 I: 16 34.973 2.254 1.081 0.886 0.933 0.733 CA 1.488 16 residues pruned to eliminate duplicates J: 14 16.890 2.063 0.360 0.870 0.923 0.769 CB 1.321 14 residues pruned to eliminate duplicates K: 36 42.242 2.220 0.707 0.836 0.943 0.743 CA 1.497 38 residues pruned to eliminate duplicates L: 35 46.384 2.227 0.729 0.825 1.000 0.618 CA 1.559 35 residues pruned to eliminate duplicates M: 9 16.412 1.910 1.056 0.700 0.875 0.500 CB 1.407 9 residues pruned to eliminate duplicates N: 13 12.217 1.808 1.061 0.454 0.833 0.667 CB 1.191 O: 14 20.723 2.022 0.581 0.926 1.000 0.846 CB 1.261 P: 16 15.636 1.898 0.098 0.881 1.000 0.733 CB 1.403 Q: 17 19.386 1.837 0.665 0.857 0.938 0.812 CB 1.245 16 residues pruned to eliminate duplicates R: 18 11.451 1.932 0.612 0.343 0.824 0.353 CB 1.285 S: 17 35.658 2.206 0.959 0.888 1.000 0.750 CA 1.486 16 residues pruned to eliminate duplicates T: 8 7.421 1.648 0.278 0.689 1.000 0.714 CB 1.121 U: 17 23.219 2.168 0.624 0.827 1.000 0.875 CA 1.242 17 residues pruned to eliminate duplicates V: 17 27.263 2.185 0.600 0.846 1.000 0.875 CA 1.449 17 residues pruned to eliminate duplicates W: 13 23.380 2.097 0.798 0.936 1.000 0.583 CB 1.247 14 residues pruned to eliminate duplicates X: 18 34.828 2.090 1.121 0.836 1.000 0.706 CA 1.427 18 residues pruned to eliminate duplicates Y: 28 37.878 2.252 0.548 0.842 1.000 0.815 CA 1.558 28 residues pruned to eliminate duplicates Z: 18 19.615 2.112 0.419 0.869 1.000 0.941 CA 1.159 18 residues pruned to eliminate duplicates Z: 27 11.038 1.968 0.329 0.232 0.923 0.538 CB 1.225 Z: 16 22.451 1.976 0.533 0.849 1.000 0.600 CB 1.418 17 residues pruned to eliminate duplicates Z: 18 11.291 1.962 0.666 0.305 0.765 0.353 CB 1.360 18 residues pruned to eliminate duplicates Z: 16 34.602 2.317 0.897 0.831 1.000 0.667 CA 1.527 16 residues pruned to eliminate duplicates Z: 17 18.491 1.848 0.420 0.871 0.938 0.688 CB 1.370 17 residues pruned to eliminate duplicates Z: 8 15.221 1.946 0.605 0.710 0.857 0.429 CB 1.777 8 residues pruned to eliminate duplicates Z: 13 21.178 2.261 0.378 0.813 0.917 0.667 CB 1.630 13 residues pruned to eliminate duplicates Z: 7 10.415 2.112 0.008 0.886 1.000 1.000 CA 1.442 7 residues pruned to eliminate duplicates Z: 30 34.390 2.111 0.716 0.803 0.931 0.690 CA 1.453 30 residues pruned to eliminate duplicates Z: 12 14.186 2.106 0.198 0.838 0.818 0.727 CA 1.549 12 residues pruned to eliminate duplicates Z: 16 14.047 1.849 -0.044 0.920 1.000 0.867 CB 1.445 16 residues pruned to eliminate duplicates Z: 21 31.049 2.118 0.628 0.838 1.000 0.800 CA 1.504 21 residues pruned to eliminate duplicates Z: 36 40.092 2.186 0.581 0.809 0.943 0.686 CA 1.589 36 residues pruned to eliminate duplicates Z: 21 29.675 2.083 0.675 0.836 1.000 0.800 CA 1.424 21 residues pruned to eliminate duplicates Z: 12 9.203 1.978 0.364 0.404 0.818 0.455 CB 1.391 Z: 10 6.729 1.749 0.738 0.334 0.667 0.444 N 1.327 10 residues pruned to eliminate duplicates Z: 14 24.213 2.125 0.628 0.917 1.000 0.692 CA 1.370 14 residues pruned to eliminate duplicates Z: 19 13.360 1.877 0.726 0.495 0.833 0.444 CB 1.172 Z: 9 5.229 1.682 0.009 0.491 1.000 0.625 CB 1.099 Z: 12 25.413 2.254 0.604 0.906 1.000 1.000 CA 1.507 12 residues pruned to eliminate duplicates Z: 14 26.243 2.069 0.859 0.921 1.000 0.692 CB 1.332 14 residues pruned to eliminate duplicates Z: 17 16.636 1.785 0.433 0.827 0.938 0.812 CA 1.307 17 residues pruned to eliminate duplicates Z: 16 14.093 1.999 0.619 0.407 0.867 0.667 CB 1.431 18 residues pruned to eliminate duplicates Z: 16 16.598 1.945 0.285 0.811 0.933 0.733 CB 1.401 16 residues pruned to eliminate duplicates Z: 21 16.468 1.927 0.774 0.511 0.950 0.700 CB 1.121 21 residues pruned to eliminate duplicates Z: 13 17.807 2.058 0.292 0.924 0.917 0.667 CB 1.481 13 residues pruned to eliminate duplicates Z: 16 18.985 1.839 0.511 0.882 0.933 0.667 CB 1.368 16 residues pruned to eliminate duplicates Z: 46 29.569 2.050 0.596 0.516 0.956 0.667 CB 1.388 38 residues pruned to eliminate duplicates Z: 6 8.425 1.605 0.651 0.789 1.000 1.000 CA 1.103 6 residues pruned to eliminate duplicates Z: 13 17.784 2.098 0.373 0.905 0.917 0.917 CB 1.383 13 residues pruned to eliminate duplicates Z: 7 6.365 1.823 0.180 0.514 0.833 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 15 16.068 1.882 0.386 0.861 0.857 0.714 CA 1.411 15 residues pruned to eliminate duplicates Z: 17 35.275 2.163 0.985 0.852 1.000 0.750 CB 1.520 17 residues pruned to eliminate duplicates Z: 49 43.542 2.152 0.689 0.667 0.958 0.562 CB 1.546 51 residues pruned to eliminate duplicates Z: 16 15.975 1.833 0.216 0.893 1.000 0.867 CB 1.329 16 residues pruned to eliminate duplicates Z: 15 15.735 1.955 0.229 0.890 0.929 0.786 CA 1.356 15 residues pruned to eliminate duplicates Z: 26 16.550 1.769 0.196 0.825 0.920 0.800 CB 1.284 16 residues pruned to eliminate duplicates Z: 45 44.178 2.192 0.781 0.735 0.886 0.636 CA 1.559 38 residues pruned to eliminate duplicates Z: 20 32.934 2.107 0.775 0.832 0.947 0.684 CA 1.601 20 residues pruned to eliminate duplicates Z: 60 44.105 2.154 0.604 0.634 0.932 0.729 CB 1.571 61 residues pruned to eliminate duplicates Z: 7 7.218 1.797 0.256 0.745 1.000 0.833 CB 1.048 Z: 14 11.612 1.816 0.372 0.457 0.923 0.692 CA 1.463 15 residues pruned to eliminate duplicates Z: 9 22.402 1.859 1.136 0.719 1.000 0.375 CA 1.636 9 residues pruned to eliminate duplicates Z: 9 3.786 1.729 0.491 0.321 0.625 0.500 CB 1.012 9 residues pruned to eliminate duplicates Z: 9 19.958 1.815 0.955 0.785 1.000 0.500 CA 1.548 9 residues pruned to eliminate duplicates Z: 6 5.978 1.671 0.786 0.402 0.800 0.600 N 1.241 Z: 15 13.992 1.963 0.810 0.504 0.857 0.714 CB 1.223 15 residues pruned to eliminate duplicates Z: 14 26.169 2.047 0.885 0.913 1.000 0.769 CA 1.331 13 residues pruned to eliminate duplicates Z: 16 7.155 1.702 0.164 0.486 0.800 0.600 CB 1.182 16 residues pruned to eliminate duplicates Z: 27 21.049 1.734 0.401 0.822 1.000 0.769 CB 1.285 27 residues pruned to eliminate duplicates Z: 17 20.922 2.141 0.466 0.855 1.000 0.812 CA 1.230 17 residues pruned to eliminate duplicates Z: 14 10.339 1.784 0.595 0.367 0.846 0.615 CB 1.374 14 residues pruned to eliminate duplicates Z: 6 8.300 1.929 0.169 0.756 1.000 0.800 CA 1.311 6 residues pruned to eliminate duplicates Z: 14 23.639 2.119 0.565 0.904 1.000 0.923 CA 1.408 14 residues pruned to eliminate duplicates Z: 25 17.421 1.874 0.634 0.469 0.958 0.667 CB 1.251 24 residues pruned to eliminate duplicates Z: 9 8.831 1.545 0.536 0.767 1.000 0.875 CB 1.038 Z: 9 9.075 1.588 0.523 0.832 1.000 0.875 N 0.996 9 residues pruned to eliminate duplicates Z: 22 30.091 2.043 0.679 0.810 0.952 0.619 CB 1.534 22 residues pruned to eliminate duplicates Z: 12 15.470 1.805 0.724 0.744 0.909 0.727 CA 1.325 12 residues pruned to eliminate duplicates Z: 13 28.325 2.052 0.899 0.904 1.000 0.583 CB 1.495 13 residues pruned to eliminate duplicates Z: 21 25.105 1.968 0.728 0.765 0.950 0.600 CB 1.373 21 residues pruned to eliminate duplicates Z: 11 12.309 1.884 0.517 0.763 0.900 0.800 CA 1.198 11 residues pruned to eliminate duplicates Z: 46 44.765 2.161 0.661 0.745 0.933 0.756 CA 1.601 46 residues pruned to eliminate duplicates Z: 19 18.760 1.888 0.613 0.786 0.944 0.667 CA 1.195 19 residues pruned to eliminate duplicates Z: 16 13.344 1.638 0.762 0.487 0.867 0.533 CA 1.396 16 residues pruned to eliminate duplicates Z: 19 14.602 1.968 0.642 0.439 0.889 0.611 CB 1.276 16 residues pruned to eliminate duplicates Z: 6 9.797 1.712 0.554 0.677 1.000 0.800 N 1.399 Z: 7 2.077 1.435 0.171 0.231 1.000 0.667 CA 0.690 Z: 11 13.522 1.637 0.599 0.848 0.900 0.600 CB 1.347 Z: 16 37.478 2.237 1.150 0.933 0.933 0.667 CA 1.505 16 residues pruned to eliminate duplicates Z: 8 9.301 1.804 0.226 0.869 1.000 0.714 CB 1.161 Z: 12 13.998 1.671 0.614 0.863 0.909 0.818 CB 1.263 10 residues pruned to eliminate duplicates Z: 67 29.072 1.962 0.608 0.452 0.894 0.576 CB 1.333 69 residues pruned to eliminate duplicates Z: 16 21.780 1.911 0.618 0.847 1.000 0.600 CB 1.351 16 residues pruned to eliminate duplicates Z: 9 20.943 1.990 1.472 0.768 1.000 0.875 CB 1.187 9 residues pruned to eliminate duplicates Z: 10 7.827 1.784 0.303 0.479 0.889 0.778 CB 1.290 Z: 8 10.434 1.737 0.795 0.860 1.000 0.714 CB 0.930 8 residues pruned to eliminate duplicates Z: 13 7.207 1.950 0.479 0.358 0.833 0.583 CB 1.010 13 residues pruned to eliminate duplicates Z: 7 5.246 2.087 0.304 0.309 1.000 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 13 13.510 1.508 0.491 0.842 1.000 0.750 N 1.293 13 residues pruned to eliminate duplicates Z: 29 21.656 2.021 0.401 0.586 0.964 0.643 CB 1.380 29 residues pruned to eliminate duplicates Z: 18 5.392 1.593 0.239 0.406 0.765 0.412 CB 0.956 Z: 7 9.718 1.919 0.525 0.655 1.000 0.667 CA 1.174 7 residues pruned to eliminate duplicates Z: 11 10.980 1.895 0.370 0.566 0.900 0.800 CB 1.394 11 residues pruned to eliminate duplicates Z: 17 27.223 2.198 0.584 0.891 1.000 0.875 CA 1.405 17 residues pruned to eliminate duplicates Z: 14 5.886 1.760 0.372 0.388 0.846 0.385 CB 0.900 Z: 6 8.218 1.618 0.965 0.668 1.000 0.800 CB 0.990 Z: 6 2.600 1.480 0.415 0.296 0.600 0.600 C 1.162 Z: 17 28.679 2.151 0.843 0.821 1.000 0.750 CA 1.369 17 residues pruned to eliminate duplicates Z: 7 4.762 1.571 0.690 0.226 0.833 0.333 C 1.209 Z: 14 8.786 1.864 0.768 0.388 0.769 0.385 CB 1.083 14 residues pruned to eliminate duplicates Z: 10 12.717 1.673 0.579 0.867 1.000 0.778 CA 1.174 Z: 8 7.455 1.511 0.301 0.847 1.000 0.857 CB 1.065 8 residues pruned to eliminate duplicates Z: 11 10.130 1.649 0.618 0.505 1.000 0.700 CA 1.195 10 residues pruned to eliminate duplicates Z: 15 13.747 1.814 0.420 0.439 1.000 0.571 CB 1.519 15 residues pruned to eliminate duplicates Z: 34 20.049 2.007 0.736 0.340 0.848 0.576 CA 1.405 34 residues pruned to eliminate duplicates Z: 7 3.950 1.512 0.747 0.407 0.833 0.667 N 0.808 7 residues pruned to eliminate duplicates Z: 12 6.234 1.427 0.330 0.779 1.000 0.636 CB 0.774 Z: 36 41.042 2.187 0.733 0.813 0.943 0.629 CA 1.479 36 residues pruned to eliminate duplicates Z: 6 7.360 1.863 0.043 0.770 1.000 0.800 CB 1.334 6 residues pruned to eliminate duplicates Z: 14 15.847 1.945 0.148 0.894 1.000 0.923 CA 1.412 14 residues pruned to eliminate duplicates Z: 7 8.190 1.756 1.046 0.567 0.667 0.667 CA 1.308 Z: 20 30.649 2.099 0.722 0.838 0.895 0.579 CB 1.625 20 residues pruned to eliminate duplicates Z: 6 17.947 2.003 0.785 0.835 1.000 1.000 N 1.681 7 residues pruned to eliminate duplicates Z: 15 18.869 1.994 0.268 0.911 1.000 0.929 CB 1.413 15 residues pruned to eliminate duplicates Z: 11 10.147 1.489 0.452 0.833 0.900 0.700 CB 1.237 11 residues pruned to eliminate duplicates Z: 26 15.835 1.989 0.551 0.384 0.920 0.520 CB 1.262 26 residues pruned to eliminate duplicates Z: 8 2.333 1.353 0.122 0.494 0.857 0.429 CB 0.682 Z: 6 6.119 1.737 0.418 0.468 0.800 0.600 C 1.435 Z: 7 8.719 1.715 0.417 0.763 1.000 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 12 10.592 1.573 0.405 0.891 1.000 0.909 CA 1.039 11 residues pruned to eliminate duplicates Z: 33 18.545 1.860 0.656 0.481 0.938 0.531 CB 1.158 109 residues pruned to eliminate duplicates Z: 12 11.905 1.989 0.495 0.488 0.818 0.727 CB 1.494 12 residues pruned to eliminate duplicates Z: 15 5.784 1.534 0.339 0.302 0.857 0.429 CB 1.095 4 residues pruned to eliminate duplicates Z: 12 12.548 1.650 0.805 0.807 0.818 0.818 CA 1.188 12 residues pruned to eliminate duplicates Z: 12 5.892 1.737 0.265 0.290 0.727 0.455 CB 1.408 12 residues pruned to eliminate duplicates Z: 15 17.291 1.928 0.377 0.787 0.929 0.714 CB 1.456 15 residues pruned to eliminate duplicates Z: 10 14.261 1.663 0.490 0.899 1.000 0.778 CB 1.371 11 residues pruned to eliminate duplicates Z: 12 9.288 1.703 0.537 0.438 0.909 0.727 CA 1.255 Z: 7 6.179 1.591 0.576 0.673 0.833 0.833 N 1.030 7 residues pruned to eliminate duplicates Z: 7 6.827 1.783 0.644 0.386 0.833 0.500 CA 1.288 8 residues pruned to eliminate duplicates Z: 8 8.635 1.710 0.683 0.642 1.000 0.714 CB 0.993 7 residues pruned to eliminate duplicates Z: 8 5.038 1.690 0.540 0.341 0.857 0.143 CB 1.016 Z: 10 7.771 1.745 0.144 0.858 1.000 0.778 CB 0.955 10 residues pruned to eliminate duplicates Z: 8 6.856 1.712 -0.008 0.767 1.000 0.714 CB 1.205 9 residues pruned to eliminate duplicates Z: 16 21.476 1.917 0.828 0.895 0.867 0.467 CB 1.309 16 residues pruned to eliminate duplicates Z: 54 44.000 2.172 0.618 0.679 0.925 0.774 CB 1.577 54 residues pruned to eliminate duplicates Z: 7 7.147 1.561 0.757 0.573 0.833 0.667 CA 1.190 Z: 12 10.584 1.507 0.541 0.818 0.909 0.818 CB 1.147 12 residues pruned to eliminate duplicates Z: 7 2.689 1.724 -0.020 0.769 0.833 0.667 CB 0.615 7 residues pruned to eliminate duplicates 7 1.367 1.365 -0.115 0.329 0.667 0.667 N 0.836 ? Z: 11 11.581 1.603 0.511 0.902 1.000 1.000 CA 1.078 9 residues pruned to eliminate duplicates Z: 6 2.910 1.445 0.716 0.485 0.800 0.400 CB 0.666 Z: 6 5.733 1.883 -0.071 0.645 1.000 0.800 CB 1.280 6 residues pruned to eliminate duplicates Z: 21 35.194 2.074 0.835 0.838 1.000 0.700 CB 1.545 21 residues pruned to eliminate duplicates Z: 12 7.164 1.550 0.378 0.822 0.909 0.636 CA 0.842 11 residues pruned to eliminate duplicates Z: 18 16.928 2.062 0.370 0.469 1.000 0.529 CA 1.500 Z: 6 2.134 1.514 0.337 0.201 0.600 0.400 CA 1.120 Z: 22 27.597 1.948 0.870 0.817 0.905 0.571 CB 1.387 22 residues pruned to eliminate duplicates Z: 8 6.517 1.592 0.813 0.863 1.000 1.000 CB 0.626 8 residues pruned to eliminate duplicates Z: 22 18.816 2.081 0.339 0.598 0.905 0.714 CA 1.484 22 residues pruned to eliminate duplicates Z: 7 3.807 1.740 0.003 0.578 0.833 0.667 CB 0.991 Z: 7 9.701 1.778 0.413 0.615 1.000 0.500 N 1.414 7 residues pruned to eliminate duplicates Z: 13 7.629 1.798 0.432 0.425 0.833 0.583 CB 1.109 14 residues pruned to eliminate duplicates Z: 32 24.313 2.026 0.526 0.586 0.935 0.710 CB 1.390 20 residues pruned to eliminate duplicates Z: 7 4.242 1.465 0.316 0.722 0.833 0.500 CB 0.882 Z: 16 18.355 1.941 0.488 0.818 0.933 0.467 CB 1.334 16 residues pruned to eliminate duplicates Z: 6 2.728 1.424 0.906 0.284 0.600 0.400 CB 0.956 6 residues pruned to eliminate duplicates Z: 8 11.844 1.925 0.611 0.618 1.000 0.857 CB 1.291 7 residues pruned to eliminate duplicates Z: 6 6.355 1.657 0.874 0.746 1.000 0.400 CB 0.735 6 residues pruned to eliminate duplicates Z: 48 30.692 2.064 0.536 0.483 0.957 0.660 CB 1.501 36 residues pruned to eliminate duplicates Z: 21 13.490 1.811 0.282 0.652 0.950 0.850 CB 1.187 20 residues pruned to eliminate duplicates Z: 6 3.652 1.629 0.315 0.403 0.800 0.600 O 1.056 Z: 6 2.519 1.584 -0.251 0.457 1.000 0.800 CB 0.992 Z: 7 9.469 1.615 0.493 0.717 1.000 0.667 C 1.317 7 residues pruned to eliminate duplicates 6 1.497 1.286 -0.037 0.313 0.800 0.400 N 0.832 ? Z: 13 10.380 1.830 0.471 0.509 0.750 0.417 N 1.471 13 residues pruned to eliminate duplicates Z: 7 4.492 1.776 0.020 0.396 0.833 0.833 CA 1.356 7 residues pruned to eliminate duplicates Z: 55 39.298 2.137 0.672 0.638 0.907 0.593 CB 1.450 55 residues pruned to eliminate duplicates Z: 23 18.305 1.778 0.529 0.748 0.955 0.636 CB 1.205 23 residues pruned to eliminate duplicates Z: 11 9.078 1.580 0.005 0.907 1.000 0.900 O 1.285 11 residues pruned to eliminate duplicates Z: 13 15.284 1.611 0.669 0.870 1.000 0.583 CB 1.198 12 residues pruned to eliminate duplicates Z: 18 6.775 1.780 0.332 0.382 0.882 0.471 CB 0.891 7 residues pruned to eliminate duplicates Z: 25 15.206 1.855 0.626 0.526 0.875 0.542 CB 1.146 22 residues pruned to eliminate duplicates Z: 10 13.044 1.967 0.544 0.625 0.889 0.667 CA 1.431 10 residues pruned to eliminate duplicates Z: 18 9.202 1.926 0.597 0.495 0.824 0.529 CB 0.886 18 residues pruned to eliminate duplicates Z: 11 3.988 1.498 0.733 0.366 0.800 0.300 CB 0.701 Z: 21 13.297 1.808 0.326 0.739 0.850 0.550 CB 1.178 21 residues pruned to eliminate duplicates Z: 21 29.325 2.070 0.602 0.846 0.950 0.700 CB 1.546 21 residues pruned to eliminate duplicates Z: 7 3.624 1.256 0.787 0.474 0.667 0.500 CA 1.015 Z: 13 14.502 2.035 0.103 0.849 1.000 0.833 CB 1.383 13 residues pruned to eliminate duplicates Z: 6 2.382 1.328 0.906 0.444 0.800 0.400 CB 0.557 Z: 15 6.833 1.646 0.592 0.476 0.857 0.643 CA 0.833 7 residues pruned to eliminate duplicates Z: 10 10.216 1.707 0.551 0.840 0.778 0.556 CA 1.235 10 residues pruned to eliminate duplicates Z: 8 2.024 1.190 0.085 0.320 0.714 0.286 O 1.011 Z: 12 8.693 1.604 0.411 0.692 1.000 0.727 CA 0.971 15 residues pruned to eliminate duplicates Z: 10 6.512 1.603 0.329 0.676 1.000 0.889 CA 0.867 10 residues pruned to eliminate duplicates Z: 8 3.720 1.490 0.042 0.859 1.000 0.857 CB 0.667 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.731 1.610 0.089 0.277 1.000 0.800 CA 0.896 7 residues pruned to eliminate duplicates Z: 6 2.851 1.304 0.738 0.477 1.000 0.600 CA 0.576 6 residues pruned to eliminate duplicates Z: 6 3.930 1.511 0.426 0.504 1.000 0.200 CB 0.812 6 residues pruned to eliminate duplicates Z: 9 9.608 1.803 0.310 0.823 1.000 0.750 CA 1.087 9 residues pruned to eliminate duplicates Z: 11 6.622 1.724 0.433 0.701 0.800 0.400 CB 0.883 11 residues pruned to eliminate duplicates Z: 20 8.276 1.615 0.536 0.541 0.895 0.579 CB 0.822 20 residues pruned to eliminate duplicates Z: 11 6.240 1.761 0.413 0.654 0.800 0.400 CB 0.859 11 residues pruned to eliminate duplicates Z: 20 10.340 1.759 0.488 0.590 0.947 0.526 CB 0.878 20 residues pruned to eliminate duplicates Z: 9 5.908 1.562 0.341 0.727 0.875 0.500 CB 0.929 9 residues pruned to eliminate duplicates Z: 9 9.585 1.770 0.481 0.688 1.000 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 13 7.439 1.691 0.505 0.588 0.917 0.583 CB 0.846 13 residues pruned to eliminate duplicates Z: 13 10.999 1.588 0.451 0.632 1.000 0.750 CB 1.217 13 residues pruned to eliminate duplicates Z: 13 12.553 1.710 0.313 0.677 1.000 0.750 CB 1.371 13 residues pruned to eliminate duplicates Z: 12 12.361 1.681 0.377 0.725 0.909 0.727 CB 1.446 11 residues pruned to eliminate duplicates Z: 13 11.788 1.468 0.446 0.876 1.000 0.667 CA 1.164 13 residues pruned to eliminate duplicates Z: 13 11.624 1.579 0.572 0.634 0.917 0.417 N 1.301 13 residues pruned to eliminate duplicates Z: 12 16.548 1.712 0.723 0.761 1.000 0.636 CB 1.341 12 residues pruned to eliminate duplicates Z: 13 13.164 1.492 0.563 0.845 1.000 0.667 CB 1.212 13 residues pruned to eliminate duplicates Z: 15 16.042 1.636 0.795 0.762 1.000 0.714 CB 1.157 14 residues pruned to eliminate duplicates Z: 13 12.012 1.516 0.646 0.770 1.000 0.500 N 1.093 13 residues pruned to eliminate duplicates Z: 14 18.894 1.694 1.003 0.773 1.000 0.462 CB 1.213 15 residues pruned to eliminate duplicates Z: 13 13.313 1.574 0.922 0.833 0.917 0.417 CB 1.040 13 residues pruned to eliminate duplicates Z: 6 8.027 1.841 0.663 0.425 1.000 0.600 CA 1.268 6 residues pruned to eliminate duplicates Z: 19 10.235 1.917 0.680 0.296 0.778 0.444 CB 1.211 19 residues pruned to eliminate duplicates Z: 18 12.061 1.988 0.561 0.375 0.824 0.471 CB 1.308 18 residues pruned to eliminate duplicates Z: 48 27.094 2.067 0.476 0.489 0.957 0.574 CB 1.368 48 residues pruned to eliminate duplicates Z: 55 25.486 1.987 0.463 0.488 0.926 0.537 CB 1.304 73 residues pruned to eliminate duplicates Z: 7 2.761 1.400 0.625 0.459 0.833 0.500 CA 0.620 7 residues pruned to eliminate duplicates Z: 28 12.719 1.912 0.487 0.306 0.815 0.519 CB 1.311 28 residues pruned to eliminate duplicates Z: 49 15.535 1.947 0.468 0.337 0.750 0.521 CB 1.249 124 residues pruned to eliminate duplicates Z: 17 15.374 2.002 0.625 0.403 0.938 0.562 CB 1.395 Z: 8 3.823 1.469 0.310 0.430 0.857 0.571 CB 0.941 8 residues pruned to eliminate duplicates Z: 17 10.296 1.925 0.594 0.436 0.812 0.688 CB 1.103 17 residues pruned to eliminate duplicates Z: 20 12.035 1.868 0.554 0.324 0.842 0.526 CB 1.370 20 residues pruned to eliminate duplicates Z: 6 5.765 1.582 0.393 0.452 1.000 0.600 CB 1.228 6 residues pruned to eliminate duplicates Z: 20 16.200 1.770 0.482 0.733 0.947 0.842 CB 1.214 20 residues pruned to eliminate duplicates Z: 7 5.738 1.541 0.529 0.613 1.000 0.500 CB 0.893 7 residues pruned to eliminate duplicates Z: 8 6.713 1.608 0.406 0.701 1.000 0.571 CB 0.934 8 residues pruned to eliminate duplicates Z: 6 6.812 1.649 0.671 0.682 1.000 0.600 CB 0.935 6 residues pruned to eliminate duplicates 7 1.713 1.407 0.499 0.632 0.833 0.667 CB 0.352 ? Z: 20 8.279 1.447 0.564 0.590 0.842 0.368 CB 0.915 20 residues pruned to eliminate duplicates Z: 20 16.098 1.827 0.440 0.716 0.895 0.579 CB 1.291 20 residues pruned to eliminate duplicates Z: 22 11.786 1.706 0.187 0.585 0.857 0.667 CA 1.366 22 residues pruned to eliminate duplicates Z: 25 16.092 1.843 0.237 0.743 0.917 0.458 CB 1.264 25 residues pruned to eliminate duplicates Z: 14 10.680 1.846 0.316 0.560 0.923 0.615 CA 1.245 14 residues pruned to eliminate duplicates Z: 24 17.235 1.809 0.388 0.658 0.913 0.652 CB 1.354 24 residues pruned to eliminate duplicates Z: 15 14.681 1.830 0.348 0.755 0.929 0.571 CA 1.364 15 residues pruned to eliminate duplicates Z: 22 15.135 1.792 0.330 0.685 0.905 0.524 CB 1.292 22 residues pruned to eliminate duplicates Z: 20 19.529 1.872 0.362 0.787 1.000 0.789 CB 1.365 20 residues pruned to eliminate duplicates Z: 17 20.324 1.925 0.563 0.741 1.000 0.500 CB 1.361 17 residues pruned to eliminate duplicates Z: 22 13.012 1.720 0.319 0.654 0.952 0.524 CB 1.139 22 residues pruned to eliminate duplicates Z: 20 17.217 1.852 0.351 0.714 0.947 0.632 CB 1.372 20 residues pruned to eliminate duplicates Z: 18 15.556 1.751 0.624 0.700 0.882 0.765 CB 1.253 18 residues pruned to eliminate duplicates Z: 19 19.733 1.892 0.449 0.783 0.944 0.667 CB 1.400 19 residues pruned to eliminate duplicates Z: 20 15.502 1.837 0.376 0.699 0.895 0.632 CB 1.311 20 residues pruned to eliminate duplicates Z: 25 17.185 1.739 0.454 0.632 0.958 0.500 CB 1.280 25 residues pruned to eliminate duplicates Z: 25 15.465 1.827 0.379 0.747 0.833 0.417 CB 1.206 25 residues pruned to eliminate duplicates Z: 24 17.058 1.829 0.461 0.759 0.870 0.478 CB 1.215 24 residues pruned to eliminate duplicates Z: 14 20.835 2.104 0.623 0.810 0.923 0.692 CA 1.399 14 residues pruned to eliminate duplicates Z: 15 24.060 2.022 0.620 0.887 1.000 0.786 CB 1.415 15 residues pruned to eliminate duplicates Z: 19 13.622 2.006 0.246 0.607 0.833 0.611 CB 1.392 19 residues pruned to eliminate duplicates Z: 13 20.273 2.134 0.717 0.729 0.917 0.750 CB 1.418 13 residues pruned to eliminate duplicates Z: 27 13.379 1.886 0.431 0.453 0.808 0.538 CB 1.264 27 residues pruned to eliminate duplicates Z: 25 21.726 1.889 0.880 0.597 0.833 0.542 CB 1.365 23 residues pruned to eliminate duplicates Z: 15 22.893 2.007 0.606 0.888 1.000 0.786 CA 1.367 15 residues pruned to eliminate duplicates Z: 21 19.238 1.922 0.781 0.542 0.850 0.550 CB 1.419 21 residues pruned to eliminate duplicates Z: 19 13.945 1.896 0.656 0.603 0.889 0.500 CB 1.068 19 residues pruned to eliminate duplicates Z: 17 17.588 2.030 0.601 0.624 0.875 0.562 CB 1.375 17 residues pruned to eliminate duplicates Z: 20 15.986 1.958 0.620 0.583 0.842 0.632 CB 1.267 20 residues pruned to eliminate duplicates Z: 23 16.607 1.917 0.741 0.533 0.773 0.500 CB 1.328 23 residues pruned to eliminate duplicates Z: 56 37.724 2.137 0.596 0.616 0.891 0.582 CB 1.500 56 residues pruned to eliminate duplicates Z: 64 36.863 2.121 0.595 0.566 0.825 0.556 CB 1.561 64 residues pruned to eliminate duplicates Z: 57 43.467 2.156 0.596 0.632 0.946 0.625 CA 1.576 57 residues pruned to eliminate duplicates Z: 64 45.352 2.200 0.636 0.610 0.921 0.667 CB 1.553 51 residues pruned to eliminate duplicates Z: 8 5.972 1.716 0.452 0.322 0.857 0.571 N 1.286 8 residues pruned to eliminate duplicates Z: 19 16.603 2.228 0.645 0.421 0.833 0.500 CB 1.390 27 residues pruned to eliminate duplicates Z: 6 2.042 1.810 0.383 0.238 0.400 0.200 CB 1.235 Z: 8 17.073 2.264 0.646 0.496 1.000 0.571 CA 1.740 8 residues pruned to eliminate duplicates Z: 20 13.284 2.119 0.456 0.291 0.842 0.526 CB 1.483 26 residues pruned to eliminate duplicates Z: 9 11.668 1.833 0.755 0.656 0.875 0.375 CB 1.267 9 residues pruned to eliminate duplicates Z: 19 13.339 2.122 0.590 0.344 0.889 0.444 CB 1.243 19 residues pruned to eliminate duplicates Z: 18 14.166 2.176 0.715 0.326 0.765 0.588 CB 1.458 18 residues pruned to eliminate duplicates Z: 12 10.183 2.160 0.565 0.401 0.727 0.636 CB 1.387 12 residues pruned to eliminate duplicates Z: 26 12.052 2.112 0.403 0.391 0.840 0.640 CB 1.087 26 residues pruned to eliminate duplicates Z: 101 45.434 2.094 0.563 0.584 0.910 0.680 CB 1.408 76 residues pruned to eliminate duplicates Z: 10 13.685 2.046 0.853 0.557 0.889 0.556 CB 1.281 17 residues pruned to eliminate duplicates 6 1.514 1.559 0.274 0.419 0.600 0.600 CB 0.618 ? Z: 6 3.090 1.324 0.982 0.440 0.800 0.200 N 0.700 6 residues pruned to eliminate duplicates Z: 57 35.536 2.112 0.499 0.599 0.911 0.643 CB 1.498 57 residues pruned to eliminate duplicates Z: 62 41.904 2.181 0.537 0.634 0.902 0.656 CB 1.566 62 residues pruned to eliminate duplicates Z: 65 39.103 2.172 0.508 0.577 0.906 0.672 CB 1.529 65 residues pruned to eliminate duplicates Z: 56 40.421 2.141 0.611 0.640 0.927 0.673 CB 1.496 56 residues pruned to eliminate duplicates Z: 61 35.807 2.151 0.526 0.608 0.867 0.633 CB 1.465 61 residues pruned to eliminate duplicates Z: 57 36.633 2.159 0.540 0.627 0.875 0.643 CB 1.494 57 residues pruned to eliminate duplicates Z: 49 39.554 2.155 0.555 0.667 0.958 0.750 CA 1.524 49 residues pruned to eliminate duplicates Z: 62 41.624 2.199 0.571 0.608 0.902 0.672 CB 1.545 61 residues pruned to eliminate duplicates Z: 21 33.147 2.105 0.716 0.863 1.000 0.750 CA 1.505 21 residues pruned to eliminate duplicates Z: 54 42.088 2.187 0.539 0.679 0.925 0.755 CB 1.576 54 residues pruned to eliminate duplicates Z: 45 40.967 2.225 0.609 0.716 0.909 0.659 CA 1.561 45 residues pruned to eliminate duplicates Z: 60 36.846 2.169 0.435 0.598 0.898 0.576 CB 1.562 60 residues pruned to eliminate duplicates Z: 61 44.155 2.173 0.594 0.640 0.917 0.733 CB 1.574 61 residues pruned to eliminate duplicates Z: 44 40.186 2.191 0.616 0.724 0.953 0.651 CA 1.484 44 residues pruned to eliminate duplicates Z: 49 43.357 2.135 0.592 0.682 0.979 0.667 CA 1.591 49 residues pruned to eliminate duplicates Z: 40 40.950 2.208 0.612 0.744 0.949 0.769 CA 1.561 40 residues pruned to eliminate duplicates Z: 58 41.013 2.043 0.642 0.643 0.912 0.632 CA 1.553 58 residues pruned to eliminate duplicates Z: 65 39.586 2.129 0.520 0.604 0.906 0.734 CA 1.529 65 residues pruned to eliminate duplicates Z: 55 41.801 2.150 0.564 0.637 0.944 0.704 CB 1.575 55 residues pruned to eliminate duplicates Z: 44 44.807 2.223 0.641 0.734 0.953 0.744 CA 1.591 44 residues pruned to eliminate duplicates Z: 64 44.014 2.173 0.631 0.614 0.921 0.683 CB 1.526 64 residues pruned to eliminate duplicates Z: 68 41.129 2.142 0.547 0.592 0.896 0.672 CB 1.550 68 residues pruned to eliminate duplicates Z: 61 37.797 2.174 0.557 0.573 0.900 0.683 CB 1.492 61 residues pruned to eliminate duplicates Z: 63 43.454 2.145 0.592 0.587 0.952 0.661 CB 1.562 58 residues pruned to eliminate duplicates Z: 36 44.320 2.221 0.757 0.820 1.000 0.771 CA 1.455 36 residues pruned to eliminate duplicates Z: 54 41.945 2.199 0.521 0.672 0.943 0.698 CB 1.558 54 residues pruned to eliminate duplicates Z: 62 42.780 2.152 0.602 0.596 0.918 0.574 CB 1.579 62 residues pruned to eliminate duplicates Z: 44 44.883 2.235 0.633 0.740 0.953 0.674 CA 1.586 44 residues pruned to eliminate duplicates Z: 57 40.128 2.102 0.656 0.612 0.946 0.696 CA 1.464 57 residues pruned to eliminate duplicates Z: 92 48.299 2.109 0.611 0.572 0.923 0.637 CB 1.506 92 residues pruned to eliminate duplicates Z: 110 48.522 2.101 0.622 0.570 0.908 0.596 CB 1.403 107 residues pruned to eliminate duplicates Z: 18 28.095 2.106 0.990 0.811 1.000 0.706 CA 1.240 18 residues pruned to eliminate duplicates Z: 46 44.821 2.187 0.606 0.738 0.978 0.711 CB 1.572 46 residues pruned to eliminate duplicates Z: 63 31.252 2.033 0.567 0.478 0.952 0.613 CB 1.339 80 residues pruned to eliminate duplicates Z: 48 27.158 2.020 0.535 0.511 0.936 0.660 CB 1.350 48 residues pruned to eliminate duplicates Z: 62 29.067 2.016 0.576 0.482 0.934 0.574 CB 1.276 62 residues pruned to eliminate duplicates Z: 32 16.208 1.879 0.734 0.331 0.806 0.548 CB 1.333 32 residues pruned to eliminate duplicates Z: 49 31.334 2.068 0.600 0.497 0.958 0.583 CB 1.431 49 residues pruned to eliminate duplicates Z: 30 26.937 2.112 0.490 0.576 0.966 0.690 CB 1.529 30 residues pruned to eliminate duplicates Z: 31 28.020 2.077 0.533 0.587 1.000 0.733 CA 1.478 31 residues pruned to eliminate duplicates Z: 41 28.092 2.051 0.628 0.533 0.950 0.625 CB 1.356 41 residues pruned to eliminate duplicates Z: 45 27.352 1.923 0.547 0.496 0.977 0.568 CB 1.424 70 residues pruned to eliminate duplicates Z: 87 47.648 2.142 0.561 0.609 0.919 0.570 CB 1.508 87 residues pruned to eliminate duplicates Z: 47 28.233 2.073 0.554 0.481 0.935 0.587 CB 1.408 47 residues pruned to eliminate duplicates Z: 33 25.045 2.072 0.473 0.560 0.969 0.719 CB 1.412 33 residues pruned to eliminate duplicates Z: 25 23.392 2.152 0.405 0.628 0.958 0.583 CA 1.461 25 residues pruned to eliminate duplicates Z: 29 29.201 2.141 0.561 0.585 1.000 0.679 CB 1.523 29 residues pruned to eliminate duplicates Z: 31 29.107 2.115 0.545 0.583 1.000 0.767 CB 1.502 31 residues pruned to eliminate duplicates Z: 33 22.097 2.050 0.505 0.556 0.875 0.688 CB 1.370 33 residues pruned to eliminate duplicates Z: 48 28.227 2.047 0.664 0.475 0.894 0.617 CB 1.386 48 residues pruned to eliminate duplicates Z: 31 28.096 2.099 0.520 0.585 1.000 0.800 CB 1.482 31 residues pruned to eliminate duplicates Z: 49 29.396 2.070 0.609 0.480 0.917 0.667 CB 1.419 49 residues pruned to eliminate duplicates Z: 89 52.312 2.112 0.676 0.620 0.955 0.648 CB 1.473 89 residues pruned to eliminate duplicates Z: 32 27.445 2.095 0.523 0.565 1.000 0.710 CB 1.450 32 residues pruned to eliminate duplicates Z: 62 32.497 2.063 0.610 0.486 0.934 0.607 CB 1.360 62 residues pruned to eliminate duplicates Z: 29 29.691 2.137 0.566 0.631 0.964 0.714 CB 1.538 29 residues pruned to eliminate duplicates Z: 43 30.364 2.082 0.560 0.583 0.952 0.738 CB 1.398 43 residues pruned to eliminate duplicates Z: 27 27.702 2.134 0.550 0.614 0.962 0.692 CA 1.534 27 residues pruned to eliminate duplicates Z: 67 32.749 2.038 0.650 0.447 0.909 0.561 CB 1.392 67 residues pruned to eliminate duplicates Z: 46 28.206 2.060 0.626 0.501 0.889 0.644 CB 1.412 46 residues pruned to eliminate duplicates Z: 37 26.550 2.025 0.669 0.531 0.889 0.611 CB 1.429 37 residues pruned to eliminate duplicates Z: 54 28.143 2.017 0.601 0.477 0.887 0.604 CB 1.383 54 residues pruned to eliminate duplicates Z: 45 30.833 2.068 0.718 0.504 0.909 0.568 CB 1.433 45 residues pruned to eliminate duplicates Z: 22 15.032 1.961 0.814 0.469 0.857 0.619 CB 1.110 22 residues pruned to eliminate duplicates Z: 9 7.179 2.028 0.567 0.511 0.750 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 14 11.624 1.977 0.654 0.423 0.923 0.462 CB 1.157 17 residues pruned to eliminate duplicates Z: 7 8.316 1.916 0.293 0.557 0.833 0.667 CB 1.555 7 residues pruned to eliminate duplicates Z: 16 14.323 1.963 0.820 0.522 0.933 0.800 CB 1.085 16 residues pruned to eliminate duplicates Z: 45 28.880 2.078 0.578 0.526 0.909 0.682 CB 1.424 45 residues pruned to eliminate duplicates Z: 66 33.799 1.997 0.734 0.474 0.938 0.615 CB 1.325 66 residues pruned to eliminate duplicates Z: 14 18.056 2.001 1.129 0.549 0.923 0.846 CB 1.214 15 residues pruned to eliminate duplicates Z: 6 6.634 1.816 -0.010 0.775 1.000 0.800 CB 1.294 6 residues pruned to eliminate duplicates Z: 15 6.919 1.652 0.487 0.386 0.786 0.643 CB 1.082 24 residues pruned to eliminate duplicates Z: 12 6.146 1.641 0.638 0.359 0.636 0.455 CB 1.262 Z: 8 9.573 1.700 0.679 0.651 0.857 0.286 CB 1.285 12 residues pruned to eliminate duplicates Z: 6 12.232 1.888 0.547 0.776 1.000 0.800 CB 1.467 7 residues pruned to eliminate duplicates Z: 9 8.059 1.666 0.218 0.602 1.000 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 19 6.760 1.626 0.327 0.375 0.778 0.389 CB 1.085 10 residues pruned to eliminate duplicates Z: 6 3.399 1.600 0.087 0.402 0.800 0.800 CA 1.210 6 residues pruned to eliminate duplicates Z: 11 12.506 2.037 0.300 0.453 1.000 0.500 CA 1.567 11 residues pruned to eliminate duplicates Z: 12 13.291 1.994 0.423 0.451 1.000 0.545 CA 1.485 12 residues pruned to eliminate duplicates Z: 11 13.949 2.014 0.608 0.521 0.900 0.800 CA 1.482 11 residues pruned to eliminate duplicates Z: 12 11.636 1.937 0.521 0.444 0.909 0.545 CB 1.388 12 residues pruned to eliminate duplicates Z: 15 12.027 1.838 0.507 0.383 0.857 0.429 CB 1.532 15 residues pruned to eliminate duplicates Z: 11 14.958 2.061 0.507 0.516 0.900 0.700 CA 1.665 11 residues pruned to eliminate duplicates Z: 13 8.498 1.887 0.346 0.443 0.833 0.500 CA 1.229 13 residues pruned to eliminate duplicates Z: 12 17.180 2.051 0.447 0.544 1.000 0.636 CA 1.673 12 residues pruned to eliminate duplicates Z: 6 5.725 1.873 0.214 0.498 1.000 0.200 CB 1.128 237 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 7 E: 7 F: 20 G: 14 H: 26 I: 102 J: 16 K: 25 CC for partial structure against native data = 30.28 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.485, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.641, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.644, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.642, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1649 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 352 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 34.924 2.202 0.567 0.808 0.971 0.686 CA 1.347 B: 28 33.527 2.125 0.677 0.849 0.963 0.778 CA 1.393 28 residues pruned to eliminate duplicates C: 20 32.704 2.151 0.694 0.822 1.000 0.684 CB 1.557 20 residues pruned to eliminate duplicates D: 17 32.593 2.231 0.883 0.885 1.000 0.812 CA 1.400 17 residues pruned to eliminate duplicates E: 21 32.325 2.102 0.769 0.789 1.000 0.700 CA 1.509 21 residues pruned to eliminate duplicates F: 13 18.959 1.925 0.777 0.902 0.917 0.917 CB 1.245 G: 19 7.522 1.917 0.344 0.248 0.778 0.333 CB 1.182 H: 21 27.145 2.090 0.647 0.800 1.000 0.600 CA 1.356 21 residues pruned to eliminate duplicates I: 15 18.999 1.974 0.711 0.897 0.857 0.500 CB 1.255 J: 17 39.664 2.269 1.093 0.886 1.000 0.750 CA 1.507 17 residues pruned to eliminate duplicates K: 14 20.410 2.020 0.818 0.913 0.923 0.615 CB 1.182 14 residues pruned to eliminate duplicates L: 17 13.125 1.988 0.735 0.527 0.812 0.562 CB 1.140 M: 17 34.891 2.188 1.075 0.880 0.938 0.562 CA 1.485 17 residues pruned to eliminate duplicates N: 16 32.290 2.399 0.714 0.883 1.000 0.867 CA 1.467 16 residues pruned to eliminate duplicates O: 15 20.799 2.001 0.384 0.905 0.929 0.571 CA 1.538 15 residues pruned to eliminate duplicates P: 18 27.281 2.178 0.662 0.853 1.000 0.765 CA 1.352 18 residues pruned to eliminate duplicates Q: 13 14.304 2.080 0.814 0.399 0.917 0.417 CA 1.329 R: 34 45.516 2.236 0.821 0.845 0.909 0.788 CA 1.592 35 residues pruned to eliminate duplicates S: 14 19.418 2.023 0.368 0.908 1.000 1.000 CB 1.383 T: 11 6.475 1.798 -0.085 0.569 0.900 0.700 N 1.293 U: 18 31.841 2.167 1.036 0.868 1.000 0.824 CA 1.280 18 residues pruned to eliminate duplicates V: 17 28.703 2.259 0.710 0.859 1.000 1.000 CA 1.367 17 residues pruned to eliminate duplicates W: 22 24.679 2.007 0.563 0.772 0.952 0.714 CA 1.417 22 residues pruned to eliminate duplicates X: 7 6.823 1.570 0.815 0.727 0.833 0.500 N 0.956 Y: 14 20.444 2.061 0.456 0.879 0.923 0.615 CB 1.484 14 residues pruned to eliminate duplicates Z: 16 16.569 1.934 0.249 0.840 0.933 0.733 CB 1.416 16 residues pruned to eliminate duplicates Z: 10 8.444 1.654 0.290 0.596 1.000 0.556 CB 1.204 Z: 18 28.961 2.141 0.824 0.862 0.941 0.765 CA 1.403 18 residues pruned to eliminate duplicates Z: 8 12.358 2.170 -0.058 0.900 1.000 1.000 CA 1.632 8 residues pruned to eliminate duplicates Z: 37 33.951 2.193 0.424 0.813 0.944 0.722 CA 1.461 37 residues pruned to eliminate duplicates Z: 17 40.037 2.263 1.035 0.889 1.000 0.500 CB 1.565 15 residues pruned to eliminate duplicates Z: 27 18.322 1.781 0.326 0.806 0.962 0.731 CB 1.212 14 residues pruned to eliminate duplicates Z: 6 6.410 1.884 0.262 0.762 0.800 0.600 CA 1.194 6 residues pruned to eliminate duplicates Z: 17 36.001 2.275 0.951 0.877 1.000 0.750 CA 1.473 17 residues pruned to eliminate duplicates Z: 13 12.889 1.862 0.172 0.910 1.000 0.917 CA 1.209 13 residues pruned to eliminate duplicates Z: 8 8.713 1.740 0.375 0.771 1.000 0.714 N 1.083 Z: 18 16.739 1.959 0.705 0.632 0.941 0.824 CB 1.141 17 residues pruned to eliminate duplicates Z: 9 11.976 2.019 0.559 0.597 0.875 0.750 CA 1.401 Z: 39 43.414 2.250 0.723 0.768 0.947 0.658 CA 1.512 36 residues pruned to eliminate duplicates Z: 9 14.785 2.059 0.619 0.577 1.000 0.625 CA 1.455 9 residues pruned to eliminate duplicates Z: 14 18.174 2.062 0.248 0.922 1.000 0.846 CA 1.378 14 residues pruned to eliminate duplicates Z: 19 14.339 2.106 0.857 0.364 0.778 0.389 CB 1.286 26 residues pruned to eliminate duplicates Z: 25 15.230 1.828 0.128 0.796 0.958 0.625 CB 1.213 25 residues pruned to eliminate duplicates Z: 13 11.921 1.954 0.863 0.430 0.917 0.750 CA 1.110 14 residues pruned to eliminate duplicates Z: 16 39.348 2.394 0.895 0.888 1.000 0.733 CA 1.612 20 residues pruned to eliminate duplicates Z: 15 16.709 1.977 0.226 0.917 0.929 0.643 CB 1.401 15 residues pruned to eliminate duplicates Z: 28 14.467 1.766 0.135 0.766 0.889 0.741 CB 1.235 28 residues pruned to eliminate duplicates Z: 7 8.075 1.884 0.249 0.580 1.000 0.833 CB 1.296 7 residues pruned to eliminate duplicates Z: 15 20.355 1.998 0.489 0.885 0.929 0.714 CB 1.421 15 residues pruned to eliminate duplicates Z: 9 7.921 1.565 0.265 0.863 1.000 0.750 CB 1.038 9 residues pruned to eliminate duplicates Z: 12 10.951 1.971 0.288 0.501 1.000 0.545 CB 1.299 Z: 31 28.987 2.081 0.538 0.617 1.000 0.667 CA 1.480 23 residues pruned to eliminate duplicates Z: 12 6.689 1.760 0.484 0.318 0.818 0.545 CB 1.154 Z: 36 36.085 2.241 0.421 0.811 0.943 0.743 CA 1.550 36 residues pruned to eliminate duplicates Z: 16 16.870 1.949 0.232 0.835 1.000 0.600 CB 1.359 16 residues pruned to eliminate duplicates Z: 7 11.430 1.749 0.597 0.907 1.000 1.000 CA 1.187 Z: 20 14.732 1.856 0.744 0.620 0.947 0.895 CB 0.984 19 residues pruned to eliminate duplicates Z: 17 32.273 2.272 0.919 0.904 1.000 0.750 CA 1.318 17 residues pruned to eliminate duplicates Z: 35 38.438 2.260 0.582 0.839 0.941 0.824 CA 1.463 35 residues pruned to eliminate duplicates Z: 15 12.700 1.678 0.506 0.818 1.000 0.714 CB 1.019 15 residues pruned to eliminate duplicates Z: 17 39.031 2.281 1.106 0.883 0.938 0.688 CA 1.566 17 residues pruned to eliminate duplicates Z: 15 16.583 1.979 0.242 0.886 0.929 0.857 CB 1.401 15 residues pruned to eliminate duplicates Z: 14 16.259 1.962 0.853 0.475 1.000 0.538 CB 1.273 12 residues pruned to eliminate duplicates Z: 21 23.796 2.116 0.578 0.769 0.850 0.700 CA 1.477 21 residues pruned to eliminate duplicates Z: 21 14.581 1.868 0.254 0.730 0.900 0.500 CB 1.257 21 residues pruned to eliminate duplicates Z: 12 12.286 1.937 0.063 0.909 0.909 0.818 CB 1.405 12 residues pruned to eliminate duplicates Z: 16 41.951 2.364 1.090 0.892 1.000 0.467 CA 1.574 16 residues pruned to eliminate duplicates Z: 7 8.371 2.057 -0.221 0.901 1.000 1.000 CA 1.521 7 residues pruned to eliminate duplicates Z: 14 9.550 1.865 0.291 0.476 0.846 0.538 CB 1.333 14 residues pruned to eliminate duplicates Z: 9 10.146 1.607 0.726 0.739 1.000 0.875 CB 1.044 7 residues pruned to eliminate duplicates Z: 10 15.112 1.904 0.551 0.801 1.000 0.556 CA 1.311 10 residues pruned to eliminate duplicates Z: 6 8.132 1.656 0.344 0.848 1.000 1.000 CB 1.213 6 residues pruned to eliminate duplicates Z: 13 17.113 1.849 0.629 0.883 1.000 0.667 CB 1.186 13 residues pruned to eliminate duplicates Z: 8 8.473 1.838 0.317 0.710 0.857 0.857 CA 1.275 8 residues pruned to eliminate duplicates Z: 11 13.931 1.689 0.618 0.815 1.000 0.700 N 1.225 Z: 9 8.148 1.747 0.232 0.606 1.000 0.750 CB 1.211 9 residues pruned to eliminate duplicates Z: 16 20.766 1.952 0.327 0.921 1.000 0.800 CA 1.457 16 residues pruned to eliminate duplicates Z: 6 9.033 1.838 0.393 0.596 1.000 0.600 CB 1.440 Z: 21 22.244 2.027 0.477 0.777 0.900 0.650 CB 1.446 21 residues pruned to eliminate duplicates Z: 29 22.711 2.067 0.434 0.598 0.929 0.643 CA 1.420 29 residues pruned to eliminate duplicates Z: 20 27.909 2.157 0.550 0.825 1.000 0.789 CA 1.444 20 residues pruned to eliminate duplicates Z: 14 7.061 1.744 0.559 0.463 0.846 0.538 CB 0.884 14 residues pruned to eliminate duplicates Z: 14 16.959 2.103 0.152 0.926 0.923 0.923 CA 1.475 14 residues pruned to eliminate duplicates Z: 7 10.783 1.855 0.504 0.699 0.833 0.500 O 1.580 7 residues pruned to eliminate duplicates Z: 16 18.033 1.981 0.164 0.867 1.000 0.867 CB 1.477 16 residues pruned to eliminate duplicates Z: 11 13.870 1.724 0.580 0.828 1.000 0.600 CB 1.212 11 residues pruned to eliminate duplicates Z: 26 18.471 1.825 0.367 0.848 0.960 0.680 CB 1.144 26 residues pruned to eliminate duplicates Z: 9 8.507 1.417 0.699 0.552 1.000 0.750 N 1.188 Z: 11 3.782 1.471 0.315 0.815 1.000 0.800 CB 0.470 11 residues pruned to eliminate duplicates Z: 18 16.728 1.874 0.474 0.784 0.882 0.588 CB 1.297 18 residues pruned to eliminate duplicates Z: 24 15.131 1.859 0.540 0.504 0.826 0.609 CB 1.328 24 residues pruned to eliminate duplicates Z: 10 9.911 1.696 0.417 0.647 1.000 0.667 CA 1.198 10 residues pruned to eliminate duplicates Z: 12 12.548 1.618 0.678 0.846 0.909 0.818 CA 1.139 12 residues pruned to eliminate duplicates Z: 8 9.665 1.833 0.513 0.590 0.857 0.429 CB 1.409 8 residues pruned to eliminate duplicates Z: 14 16.889 1.979 0.637 0.768 1.000 0.615 CB 1.140 14 residues pruned to eliminate duplicates Z: 6 4.744 1.641 0.109 0.510 1.000 0.800 CB 1.154 Z: 6 6.568 1.671 0.677 0.665 0.800 0.800 N 1.124 Z: 9 10.284 1.725 0.719 0.795 0.875 0.625 CB 1.082 9 residues pruned to eliminate duplicates Z: 38 45.260 2.272 0.737 0.788 0.973 0.784 CA 1.504 38 residues pruned to eliminate duplicates Z: 8 10.173 1.724 0.495 0.822 0.857 0.714 CA 1.317 Z: 6 4.403 1.610 0.476 0.725 0.800 0.600 CB 0.845 6 residues pruned to eliminate duplicates Z: 8 6.807 1.649 0.275 0.386 1.000 0.286 CB 1.381 Z: 11 10.410 1.711 0.416 0.781 0.800 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 15 20.935 1.949 0.483 0.905 1.000 0.857 CA 1.378 15 residues pruned to eliminate duplicates Z: 7 7.127 1.760 0.038 0.742 1.000 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 8 8.043 1.579 0.512 0.772 1.000 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 14 10.910 1.752 0.462 0.678 0.769 0.538 CB 1.304 14 residues pruned to eliminate duplicates Z: 27 16.615 1.938 0.531 0.393 0.923 0.577 CB 1.332 27 residues pruned to eliminate duplicates Z: 17 22.417 2.226 0.455 0.896 1.000 1.000 CA 1.240 17 residues pruned to eliminate duplicates Z: 6 3.768 1.417 0.683 0.412 0.800 0.600 N 0.969 Z: 6 6.243 1.836 0.237 0.498 0.800 0.600 CB 1.539 6 residues pruned to eliminate duplicates Z: 7 4.270 1.698 0.064 0.454 0.833 0.333 CB 1.213 Z: 14 8.376 1.616 0.502 0.451 0.846 0.769 N 1.189 14 residues pruned to eliminate duplicates Z: 11 8.727 2.008 0.229 0.433 0.900 0.700 CB 1.332 11 residues pruned to eliminate duplicates Z: 14 11.948 1.971 0.850 0.416 0.769 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 27 18.542 1.766 0.356 0.830 0.962 0.692 CB 1.187 27 residues pruned to eliminate duplicates Z: 28 35.622 2.233 0.494 0.808 1.000 0.741 CA 1.570 28 residues pruned to eliminate duplicates Z: 12 19.258 2.140 1.032 0.522 1.000 0.909 CA 1.306 15 residues pruned to eliminate duplicates Z: 11 15.663 1.642 0.762 0.824 1.000 0.800 CB 1.293 11 residues pruned to eliminate duplicates Z: 36 39.035 2.165 0.602 0.820 0.943 0.743 CA 1.529 36 residues pruned to eliminate duplicates Z: 15 18.666 2.002 0.844 0.505 1.000 0.643 CB 1.345 14 residues pruned to eliminate duplicates Z: 8 9.964 1.574 0.626 0.790 1.000 1.000 CB 1.141 6 residues pruned to eliminate duplicates 6 1.781 1.374 0.353 0.423 0.800 0.400 CB 0.580 ? Z: 8 6.576 1.985 0.430 0.520 0.857 0.857 CB 1.001 8 residues pruned to eliminate duplicates Z: 6 7.988 1.595 0.814 0.651 1.000 0.800 CA 1.073 8 residues pruned to eliminate duplicates Z: 6 3.137 1.321 0.613 0.743 0.800 0.400 CB 0.662 Z: 8 6.782 1.628 0.942 0.505 0.857 0.714 CB 0.941 8 residues pruned to eliminate duplicates Z: 17 6.644 1.893 0.157 0.374 0.875 0.500 CB 0.992 14 residues pruned to eliminate duplicates Z: 44 35.283 2.145 0.645 0.670 0.907 0.674 CA 1.437 62 residues pruned to eliminate duplicates Z: 8 7.256 1.693 0.392 0.839 1.000 0.857 CB 0.869 7 residues pruned to eliminate duplicates Z: 9 11.644 1.669 0.597 0.889 1.000 0.750 CA 1.112 8 residues pruned to eliminate duplicates Z: 9 6.717 1.658 0.192 0.580 0.875 0.625 N 1.272 9 residues pruned to eliminate duplicates Z: 10 10.024 1.815 0.869 0.368 0.889 0.556 CA 1.276 10 residues pruned to eliminate duplicates Z: 8 4.029 1.731 0.805 0.435 0.857 0.571 CB 0.608 6 0.934 1.412 0.652 0.231 0.400 0.200 CA 0.612 ? Z: 10 12.457 1.694 0.597 0.896 1.000 0.889 CB 1.100 9 residues pruned to eliminate duplicates Z: 12 14.602 2.099 0.000 0.932 1.000 0.818 CB 1.465 12 residues pruned to eliminate duplicates Z: 10 11.525 1.630 0.867 0.873 0.889 0.556 CB 1.034 10 residues pruned to eliminate duplicates Z: 8 2.807 1.580 -0.174 0.625 0.857 0.714 CB 0.843 6 residues pruned to eliminate duplicates Z: 11 11.247 2.030 0.872 0.357 1.000 0.800 CA 1.092 11 residues pruned to eliminate duplicates Z: 8 2.056 1.689 0.727 0.220 0.714 0.429 CB 0.518 Z: 6 2.893 1.496 0.313 0.302 0.800 0.800 N 1.027 Z: 13 18.123 2.007 0.976 0.495 0.917 0.667 CB 1.446 13 residues pruned to eliminate duplicates Z: 8 7.093 1.478 0.538 0.613 1.000 0.857 CB 1.059 8 residues pruned to eliminate duplicates Z: 7 2.263 1.200 0.411 0.483 0.833 0.333 CB 0.666 Z: 7 3.418 1.546 0.321 0.393 0.667 0.333 CB 1.148 Z: 11 11.468 1.784 0.211 0.910 1.000 0.800 CB 1.190 11 residues pruned to eliminate duplicates Z: 15 9.118 1.627 0.807 0.627 0.714 0.714 CB 1.029 15 residues pruned to eliminate duplicates Z: 8 12.711 1.914 0.774 0.676 0.857 0.571 CA 1.404 Z: 9 9.035 1.495 0.658 0.869 1.000 0.875 CB 0.941 10 residues pruned to eliminate duplicates Z: 10 11.420 1.694 0.571 0.862 0.889 0.667 CA 1.182 10 residues pruned to eliminate duplicates Z: 8 6.038 1.574 0.379 0.878 1.000 0.714 CB 0.763 Z: 7 6.025 1.780 0.135 0.701 0.833 0.833 CB 1.217 7 residues pruned to eliminate duplicates Z: 8 6.104 1.806 0.571 0.582 0.857 0.857 CB 0.876 Z: 11 9.846 1.516 0.419 0.794 1.000 0.800 CA 1.119 11 residues pruned to eliminate duplicates Z: 7 5.334 1.757 0.212 0.790 1.000 0.500 CB 0.793 7 residues pruned to eliminate duplicates Z: 10 7.447 1.647 0.657 0.562 1.000 0.667 CB 0.857 Z: 12 18.546 1.897 0.937 0.931 1.000 0.545 CB 1.063 12 residues pruned to eliminate duplicates Z: 10 8.995 1.744 0.324 0.833 1.000 1.000 CB 0.974 10 residues pruned to eliminate duplicates Z: 13 13.444 1.719 0.378 0.774 1.000 0.750 CB 1.286 11 residues pruned to eliminate duplicates Z: 7 4.931 1.567 0.362 0.625 0.833 0.500 CB 1.007 Z: 10 11.013 1.696 0.525 0.884 0.889 0.778 CA 1.154 10 residues pruned to eliminate duplicates Z: 7 8.336 1.739 0.193 0.709 1.000 0.333 CA 1.357 7 residues pruned to eliminate duplicates Z: 41 28.876 2.029 0.527 0.597 0.875 0.650 CA 1.535 28 residues pruned to eliminate duplicates Z: 10 9.328 1.509 0.635 0.895 0.889 0.667 CB 1.016 10 residues pruned to eliminate duplicates Z: 35 48.052 2.277 0.775 0.837 0.941 0.794 CA 1.621 49 residues pruned to eliminate duplicates Z: 9 5.415 1.484 0.297 0.653 1.000 0.750 O 0.863 Z: 6 3.113 1.508 0.100 0.363 0.800 0.600 CB 1.216 5 residues pruned to eliminate duplicates Z: 10 10.305 1.684 0.697 0.586 0.889 0.667 CB 1.245 8 residues pruned to eliminate duplicates Z: 14 4.618 1.427 0.617 0.210 0.769 0.385 CB 1.017 Z: 27 35.170 2.248 0.597 0.820 0.962 0.769 CA 1.514 27 residues pruned to eliminate duplicates Z: 9 10.924 1.589 1.022 0.783 1.000 0.875 CB 0.937 9 residues pruned to eliminate duplicates Z: 46 47.449 2.185 0.876 0.696 0.933 0.667 CA 1.546 43 residues pruned to eliminate duplicates Z: 33 25.802 2.124 0.441 0.630 0.875 0.656 CA 1.508 33 residues pruned to eliminate duplicates Z: 32 14.677 1.814 0.474 0.414 0.806 0.645 CA 1.337 32 residues pruned to eliminate duplicates Z: 6 6.298 1.636 0.626 0.637 0.800 0.800 CA 1.163 6 residues pruned to eliminate duplicates Z: 10 4.297 1.536 0.234 0.415 0.778 0.444 CB 1.062 8 residues pruned to eliminate duplicates Z: 19 18.061 1.824 0.538 0.764 0.944 0.500 CB 1.271 19 residues pruned to eliminate duplicates Z: 27 19.193 1.720 0.435 0.851 0.962 0.731 CB 1.173 27 residues pruned to eliminate duplicates Z: 7 6.787 1.532 0.678 0.341 1.000 0.500 N 1.281 Z: 7 8.644 1.645 0.699 0.563 1.000 1.000 CA 1.188 Z: 20 28.758 2.108 0.640 0.832 1.000 0.842 CA 1.433 20 residues pruned to eliminate duplicates Z: 9 4.755 1.619 0.082 0.601 0.750 0.625 CA 1.162 8 residues pruned to eliminate duplicates Z: 6 5.577 1.451 0.867 0.697 1.000 0.200 CB 0.769 6 residues pruned to eliminate duplicates Z: 45 30.693 2.210 0.548 0.578 0.864 0.682 CA 1.452 53 residues pruned to eliminate duplicates Z: 6 5.308 1.636 0.369 0.628 0.800 0.800 CB 1.175 Z: 8 5.845 1.560 0.348 0.890 1.000 0.857 CB 0.756 8 residues pruned to eliminate duplicates Z: 17 9.703 1.802 0.200 0.469 0.938 0.688 CB 1.235 17 residues pruned to eliminate duplicates Z: 10 9.339 1.705 0.404 0.729 1.000 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 8 7.883 1.877 0.209 0.540 1.000 0.714 CA 1.262 7 residues pruned to eliminate duplicates Z: 16 8.528 1.637 0.609 0.264 0.800 0.533 O 1.368 Z: 13 19.481 2.090 0.454 0.906 1.000 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 8 5.560 1.900 0.450 0.574 0.714 0.714 CB 0.994 8 residues pruned to eliminate duplicates 8 1.665 1.429 0.220 0.272 0.714 0.571 CB 0.655 ? Z: 8 2.343 1.757 0.348 0.275 0.857 0.571 CB 0.563 8 residues pruned to eliminate duplicates Z: 39 46.431 2.225 0.832 0.770 0.921 0.763 CA 1.580 39 residues pruned to eliminate duplicates Z: 28 18.661 2.004 0.387 0.528 0.889 0.593 CA 1.413 28 residues pruned to eliminate duplicates 6 1.601 1.323 0.078 0.341 0.800 0.600 CB 0.746 ? Z: 6 3.845 1.464 0.914 0.451 0.800 0.400 N 0.806 Z: 7 4.024 1.732 0.152 0.584 0.833 0.667 CB 0.912 Using tripeptides from previous cycle as seeds Z: 9 8.985 1.692 0.387 0.544 1.000 0.250 N 1.297 17 residues pruned to eliminate duplicates Z: 7 6.070 1.501 0.925 0.340 0.833 0.333 O 1.226 6 1.874 1.253 0.503 0.336 0.800 0.600 CB 0.666 ? Z: 6 3.121 1.323 0.842 0.355 0.800 0.600 N 0.837 Z: 6 2.030 1.253 0.693 0.241 0.600 0.200 N 0.963 5 residues pruned to eliminate duplicates Z: 6 6.800 1.756 0.417 0.806 1.000 0.800 CB 0.936 6 residues pruned to eliminate duplicates Z: 8 5.777 1.573 0.304 0.744 1.000 0.714 CB 0.856 8 residues pruned to eliminate duplicates Z: 6 5.966 1.748 0.326 0.739 1.000 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 6 5.154 1.765 0.199 0.714 1.000 0.600 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 5.141 1.754 0.237 0.745 1.000 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 7 4.443 1.524 0.486 0.470 1.000 0.667 CA 0.825 7 residues pruned to eliminate duplicates Z: 10 5.409 1.585 0.343 0.561 1.000 0.778 CB 0.799 10 residues pruned to eliminate duplicates Z: 6 5.566 1.857 0.401 0.524 0.800 0.600 CA 1.168 4 residues pruned to eliminate duplicates Z: 8 3.985 1.255 0.817 0.431 0.857 0.429 CA 0.829 7 residues pruned to eliminate duplicates Z: 14 7.356 1.667 0.158 0.682 0.923 0.769 CA 0.968 15 residues pruned to eliminate duplicates Z: 15 8.266 1.614 0.239 0.666 1.000 0.857 CA 0.948 15 residues pruned to eliminate duplicates Z: 10 8.482 1.714 0.190 0.676 1.000 0.889 CB 1.179 10 residues pruned to eliminate duplicates Z: 14 9.748 1.782 0.610 0.526 0.846 0.692 CB 1.085 14 residues pruned to eliminate duplicates Z: 20 11.137 1.733 0.306 0.633 1.000 0.737 CA 0.996 20 residues pruned to eliminate duplicates Z: 20 8.728 1.680 0.384 0.545 0.842 0.474 CA 0.979 20 residues pruned to eliminate duplicates Z: 19 11.621 1.769 0.526 0.613 0.944 0.667 CB 0.965 19 residues pruned to eliminate duplicates Z: 14 10.877 1.759 0.549 0.667 0.923 0.769 CB 1.028 14 residues pruned to eliminate duplicates Z: 7 9.235 1.723 0.502 0.879 1.000 0.833 CB 1.057 7 residues pruned to eliminate duplicates Z: 15 11.538 1.638 0.617 0.583 0.929 0.714 CB 1.157 15 residues pruned to eliminate duplicates Z: 18 12.198 1.647 0.504 0.608 1.000 0.706 CB 1.077 21 residues pruned to eliminate duplicates Z: 13 15.397 1.606 0.591 0.858 1.000 0.750 CB 1.281 11 residues pruned to eliminate duplicates Z: 11 15.703 1.670 0.601 0.887 1.000 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 14 11.116 1.656 0.845 0.630 0.923 0.538 CB 0.967 14 residues pruned to eliminate duplicates Z: 17 8.484 1.561 0.722 0.502 0.750 0.500 CB 1.050 17 residues pruned to eliminate duplicates Z: 13 17.678 1.750 0.934 0.731 1.000 0.500 CB 1.225 14 residues pruned to eliminate duplicates Z: 11 10.578 1.611 0.914 0.846 0.700 0.500 CB 1.151 11 residues pruned to eliminate duplicates Z: 13 11.835 1.660 0.829 0.675 0.917 0.500 CB 1.045 13 residues pruned to eliminate duplicates Z: 16 11.867 1.608 0.820 0.597 0.867 0.400 CB 1.101 16 residues pruned to eliminate duplicates Z: 7 9.978 1.686 0.714 0.742 1.000 0.667 CB 1.134 6 residues pruned to eliminate duplicates Z: 13 11.974 1.626 0.685 0.828 0.833 0.583 CB 1.140 13 residues pruned to eliminate duplicates Z: 8 6.080 1.550 0.255 0.655 1.000 0.714 CB 1.023 8 residues pruned to eliminate duplicates Z: 7 5.716 1.637 0.083 0.845 1.000 0.833 CB 0.979 6 residues pruned to eliminate duplicates Z: 26 17.744 1.815 0.261 0.820 0.960 0.760 CB 1.224 26 residues pruned to eliminate duplicates Z: 10 8.902 1.608 0.358 0.803 1.000 0.889 CB 1.043 10 residues pruned to eliminate duplicates Z: 12 7.491 1.523 0.329 0.769 0.909 0.636 CB 0.967 12 residues pruned to eliminate duplicates Z: 27 17.502 1.808 0.363 0.727 0.923 0.654 CB 1.229 27 residues pruned to eliminate duplicates Z: 20 14.462 1.843 0.223 0.796 0.947 0.895 CB 1.198 20 residues pruned to eliminate duplicates Z: 19 13.386 1.815 0.163 0.752 0.944 0.667 CB 1.263 19 residues pruned to eliminate duplicates Z: 22 13.911 1.800 0.260 0.734 0.905 0.619 CB 1.198 22 residues pruned to eliminate duplicates Z: 24 14.473 1.808 0.177 0.767 0.913 0.696 CB 1.226 24 residues pruned to eliminate duplicates Z: 21 13.113 1.827 0.228 0.688 0.850 0.600 CB 1.295 21 residues pruned to eliminate duplicates Z: 20 16.002 1.863 0.358 0.718 0.895 0.579 CB 1.331 20 residues pruned to eliminate duplicates Z: 28 18.573 1.759 0.393 0.709 0.963 0.481 CB 1.253 28 residues pruned to eliminate duplicates Z: 27 17.696 1.798 0.241 0.775 0.962 0.654 CB 1.269 27 residues pruned to eliminate duplicates Z: 19 17.549 1.881 0.500 0.700 0.944 0.500 CB 1.293 19 residues pruned to eliminate duplicates Z: 21 17.593 1.824 0.404 0.686 0.950 0.750 CB 1.364 21 residues pruned to eliminate duplicates Z: 17 19.456 1.914 0.533 0.790 1.000 0.375 CB 1.285 18 residues pruned to eliminate duplicates Z: 19 19.332 1.831 0.460 0.799 1.000 0.667 CB 1.312 19 residues pruned to eliminate duplicates Z: 26 19.900 1.791 0.347 0.760 1.000 0.640 CB 1.309 25 residues pruned to eliminate duplicates Z: 16 17.639 1.965 0.382 0.838 1.000 0.733 CB 1.253 16 residues pruned to eliminate duplicates Z: 23 16.224 1.806 0.297 0.771 0.955 0.545 CB 1.217 23 residues pruned to eliminate duplicates Z: 26 19.164 1.821 0.366 0.815 0.960 0.720 CB 1.221 27 residues pruned to eliminate duplicates Z: 7 2.805 1.686 0.368 0.159 0.667 0.500 CA 1.131 Z: 7 3.005 1.850 0.436 0.351 0.500 0.167 N 1.085 Z: 10 11.882 2.073 0.464 0.457 0.889 0.444 CA 1.534 5 residues pruned to eliminate duplicates Z: 11 12.982 1.891 0.596 0.527 1.000 0.700 CB 1.325 13 residues pruned to eliminate duplicates Z: 8 4.002 1.585 0.096 0.543 1.000 0.714 CB 0.835 Z: 9 7.523 1.829 0.559 0.380 0.750 0.250 CB 1.413 9 residues pruned to eliminate duplicates Z: 8 4.352 2.057 -0.013 0.533 1.000 0.857 CB 0.784 8 residues pruned to eliminate duplicates Z: 19 7.594 2.056 0.096 0.219 0.778 0.500 CB 1.422 27 residues pruned to eliminate duplicates Z: 12 7.125 1.754 0.377 0.286 0.818 0.727 CB 1.384 12 residues pruned to eliminate duplicates Z: 14 8.982 1.784 0.353 0.278 0.846 0.692 CB 1.568 20 residues pruned to eliminate duplicates Z: 6 4.388 1.332 0.980 0.524 1.000 0.600 CB 0.727 2 residues pruned to eliminate duplicates Z: 12 15.197 1.814 0.661 0.719 0.909 0.545 CB 1.372 12 residues pruned to eliminate duplicates Z: 55 41.950 2.173 0.581 0.660 0.907 0.741 CA 1.579 71 residues pruned to eliminate duplicates Z: 20 26.578 2.072 0.520 0.850 0.947 0.789 CB 1.514 20 residues pruned to eliminate duplicates Z: 58 39.385 2.175 0.603 0.609 0.860 0.667 CB 1.570 68 residues pruned to eliminate duplicates Z: 41 30.958 2.153 0.456 0.638 0.875 0.750 CA 1.567 41 residues pruned to eliminate duplicates Z: 45 38.805 2.198 0.612 0.696 0.932 0.727 CA 1.482 52 residues pruned to eliminate duplicates Z: 56 44.208 2.143 0.695 0.648 0.927 0.655 CB 1.542 54 residues pruned to eliminate duplicates Z: 37 34.463 2.115 0.451 0.813 0.944 0.778 CA 1.510 37 residues pruned to eliminate duplicates Z: 47 42.903 2.170 0.632 0.711 0.935 0.761 CA 1.577 47 residues pruned to eliminate duplicates Z: 53 46.421 2.184 0.706 0.678 0.962 0.712 CB 1.524 53 residues pruned to eliminate duplicates Z: 53 45.031 2.182 0.700 0.662 0.942 0.654 CA 1.537 53 residues pruned to eliminate duplicates Z: 99 49.949 2.071 0.581 0.620 0.929 0.622 CB 1.482 102 residues pruned to eliminate duplicates Z: 29 39.417 2.196 0.730 0.831 1.000 0.786 CA 1.473 29 residues pruned to eliminate duplicates Z: 51 36.042 2.118 0.506 0.680 0.920 0.700 CA 1.472 51 residues pruned to eliminate duplicates Z: 55 39.074 2.164 0.615 0.609 0.926 0.667 CB 1.483 55 residues pruned to eliminate duplicates Z: 54 41.486 2.166 0.645 0.658 0.925 0.698 CB 1.494 54 residues pruned to eliminate duplicates Z: 50 46.782 2.170 0.755 0.682 0.939 0.673 CB 1.581 50 residues pruned to eliminate duplicates Z: 56 43.696 2.181 0.702 0.617 0.927 0.673 CA 1.532 51 residues pruned to eliminate duplicates Z: 37 43.893 2.170 0.683 0.832 0.972 0.750 CA 1.547 37 residues pruned to eliminate duplicates Z: 44 44.523 2.250 0.628 0.732 0.953 0.674 CA 1.577 44 residues pruned to eliminate duplicates Z: 70 50.724 2.185 0.601 0.677 0.957 0.710 CA 1.550 70 residues pruned to eliminate duplicates Z: 76 53.217 2.149 0.671 0.669 0.933 0.693 CB 1.569 76 residues pruned to eliminate duplicates Z: 43 47.174 2.277 0.634 0.737 0.976 0.738 CA 1.620 43 residues pruned to eliminate duplicates Z: 40 46.294 2.223 0.812 0.745 0.949 0.744 CA 1.558 40 residues pruned to eliminate duplicates Z: 55 43.352 2.162 0.671 0.661 0.907 0.667 CB 1.551 55 residues pruned to eliminate duplicates Z: 83 49.310 2.129 0.557 0.610 0.951 0.622 CA 1.556 86 residues pruned to eliminate duplicates Z: 16 29.733 2.333 0.914 0.897 1.000 0.667 CA 1.230 16 residues pruned to eliminate duplicates Z: 64 42.729 2.142 0.661 0.583 0.905 0.603 CB 1.544 64 residues pruned to eliminate duplicates Z: 45 42.449 2.241 0.699 0.720 0.909 0.727 CA 1.516 45 residues pruned to eliminate duplicates Z: 62 39.159 2.172 0.608 0.584 0.902 0.623 CB 1.468 62 residues pruned to eliminate duplicates Z: 64 41.425 2.177 0.634 0.620 0.889 0.635 CB 1.474 64 residues pruned to eliminate duplicates Z: 51 47.608 2.196 0.706 0.706 0.960 0.720 CB 1.553 51 residues pruned to eliminate duplicates Z: 44 46.752 2.219 0.732 0.734 0.953 0.674 CA 1.577 44 residues pruned to eliminate duplicates Z: 52 45.159 2.182 0.683 0.675 0.941 0.647 CB 1.557 52 residues pruned to eliminate duplicates Z: 41 45.011 2.268 0.742 0.710 0.925 0.625 CA 1.609 41 residues pruned to eliminate duplicates Z: 77 48.877 2.157 0.556 0.656 0.921 0.711 CB 1.569 77 residues pruned to eliminate duplicates Z: 76 50.453 2.148 0.595 0.662 0.933 0.627 CA 1.567 76 residues pruned to eliminate duplicates Z: 91 46.842 2.131 0.547 0.582 0.900 0.644 CB 1.539 91 residues pruned to eliminate duplicates Z: 51 41.561 2.132 0.694 0.649 0.940 0.660 CA 1.507 51 residues pruned to eliminate duplicates Z: 44 41.911 2.183 0.756 0.705 0.884 0.558 CA 1.565 44 residues pruned to eliminate duplicates Z: 79 53.164 2.155 0.608 0.644 0.962 0.628 CB 1.580 83 residues pruned to eliminate duplicates 6 0.696 1.431 0.232 0.298 1.000 0.800 N 0.221 ? Z: 9 11.359 1.817 0.597 0.619 1.000 0.750 N 1.236 9 residues pruned to eliminate duplicates Z: 32 20.170 2.023 0.418 0.559 0.871 0.484 CB 1.369 32 residues pruned to eliminate duplicates Z: 69 45.453 2.158 0.687 0.575 0.882 0.603 CB 1.597 63 residues pruned to eliminate duplicates Z: 7 7.745 1.905 0.520 0.561 0.833 0.333 CA 1.236 7 residues pruned to eliminate duplicates Z: 30 23.874 2.134 0.368 0.540 1.000 0.586 CB 1.460 30 residues pruned to eliminate duplicates Z: 30 15.599 2.019 0.348 0.378 0.931 0.517 CB 1.301 30 residues pruned to eliminate duplicates Z: 67 51.446 2.208 0.631 0.682 0.955 0.606 CA 1.558 67 residues pruned to eliminate duplicates Z: 48 25.187 1.995 0.418 0.465 0.979 0.596 CA 1.376 60 residues pruned to eliminate duplicates Z: 66 50.072 2.210 0.534 0.706 0.969 0.708 CA 1.566 66 residues pruned to eliminate duplicates Z: 71 47.442 2.139 0.592 0.651 0.943 0.657 CA 1.535 71 residues pruned to eliminate duplicates Z: 23 14.174 1.982 0.208 0.555 0.864 0.636 CA 1.385 23 residues pruned to eliminate duplicates Z: 20 16.931 2.015 0.239 0.634 0.947 0.684 CA 1.448 20 residues pruned to eliminate duplicates Z: 52 26.979 1.953 0.566 0.498 0.922 0.471 CB 1.343 52 residues pruned to eliminate duplicates Z: 47 25.464 1.954 0.495 0.495 0.913 0.674 CB 1.414 66 residues pruned to eliminate duplicates Z: 13 20.312 2.135 0.291 0.917 0.917 0.750 CA 1.638 13 residues pruned to eliminate duplicates Z: 35 26.412 2.040 0.504 0.515 1.000 0.676 CB 1.454 35 residues pruned to eliminate duplicates Z: 32 25.363 2.064 0.542 0.550 0.935 0.581 CB 1.457 32 residues pruned to eliminate duplicates Z: 31 28.223 2.077 0.505 0.616 1.000 0.633 CA 1.477 31 residues pruned to eliminate duplicates Z: 75 53.424 2.146 0.714 0.644 0.932 0.541 CA 1.583 75 residues pruned to eliminate duplicates Z: 30 22.040 2.105 0.308 0.522 1.000 0.621 CB 1.454 30 residues pruned to eliminate duplicates Z: 70 41.122 2.149 0.547 0.594 0.913 0.638 CB 1.492 70 residues pruned to eliminate duplicates Z: 94 52.203 2.116 0.611 0.640 0.946 0.731 CB 1.472 88 residues pruned to eliminate duplicates Z: 6 4.238 1.752 0.950 0.114 0.800 0.600 N 1.130 6 residues pruned to eliminate duplicates Z: 18 17.131 1.964 0.610 0.623 1.000 0.824 CB 1.170 17 residues pruned to eliminate duplicates Z: 7 8.253 1.667 0.589 0.546 1.000 0.833 N 1.217 11 residues pruned to eliminate duplicates Z: 7 10.375 1.619 1.042 0.781 1.000 0.500 CA 1.001 7 residues pruned to eliminate duplicates Z: 16 13.319 2.010 0.886 0.504 0.933 0.733 CB 0.968 16 residues pruned to eliminate duplicates Z: 10 4.709 1.519 0.589 0.246 0.889 0.667 CB 0.982 10 residues pruned to eliminate duplicates Z: 14 5.951 1.668 0.457 0.361 0.692 0.538 CB 1.140 13 residues pruned to eliminate duplicates Z: 7 6.945 1.756 0.351 0.639 0.833 0.667 CB 1.260 7 residues pruned to eliminate duplicates Z: 16 6.123 1.743 0.268 0.302 0.733 0.533 CB 1.217 15 residues pruned to eliminate duplicates Z: 8 10.672 1.772 0.510 0.801 1.000 0.714 CB 1.159 8 residues pruned to eliminate duplicates Z: 16 6.408 1.711 0.274 0.422 0.667 0.400 CB 1.234 16 residues pruned to eliminate duplicates Z: 10 9.232 1.762 0.541 0.477 0.889 0.556 CB 1.306 10 residues pruned to eliminate duplicates Z: 8 5.676 1.551 0.819 0.454 0.714 0.714 N 1.116 8 residues pruned to eliminate duplicates Z: 16 6.834 1.724 0.396 0.348 0.800 0.467 CB 1.081 16 residues pruned to eliminate duplicates Z: 6 4.866 1.510 0.664 0.409 1.000 0.400 CB 0.953 6 residues pruned to eliminate duplicates Z: 11 8.949 1.960 0.372 0.435 0.900 0.500 CB 1.251 11 residues pruned to eliminate duplicates Z: 25 15.038 1.978 0.550 0.445 0.875 0.583 CB 1.211 25 residues pruned to eliminate duplicates Z: 7 2.747 1.618 0.539 0.384 0.833 0.333 CB 0.612 7 residues pruned to eliminate duplicates Z: 13 15.089 2.037 1.024 0.481 0.833 0.583 CA 1.292 13 residues pruned to eliminate duplicates Z: 26 19.818 2.056 0.591 0.413 0.920 0.480 CB 1.443 25 residues pruned to eliminate duplicates Z: 6 4.236 1.817 0.647 0.397 1.000 0.800 CA 0.706 6 residues pruned to eliminate duplicates Z: 25 16.572 2.040 0.631 0.385 0.875 0.667 CB 1.313 25 residues pruned to eliminate duplicates Z: 19 10.520 1.874 0.425 0.353 0.833 0.500 CB 1.305 19 residues pruned to eliminate duplicates Z: 15 14.636 1.939 0.792 0.432 0.929 0.571 CB 1.301 15 residues pruned to eliminate duplicates Z: 14 12.128 1.970 0.604 0.440 0.923 0.615 CB 1.227 14 residues pruned to eliminate duplicates Z: 16 13.957 2.060 0.716 0.433 0.867 0.667 CB 1.261 16 residues pruned to eliminate duplicates Z: 18 15.217 1.835 0.558 0.522 0.882 0.529 CA 1.431 12 residues pruned to eliminate duplicates 242 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 12 E: 8 F: 34 G: 26 H: 98 I: 16 J: 26 CC for partial structure against native data = 31.59 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.490, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.647, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.646, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.646, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.645, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.644, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1633 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 46.733 2.235 0.874 0.806 0.943 0.829 CA 1.531 B: 13 23.741 2.070 0.392 0.886 1.000 0.917 CB 1.717 13 residues pruned to eliminate duplicates C: 14 18.583 1.981 0.447 0.900 1.000 0.846 CA 1.284 D: 16 16.578 2.121 0.504 0.695 0.867 0.600 CB 1.295 16 residues pruned to eliminate duplicates E: 19 26.177 2.177 0.520 0.823 0.944 0.778 CA 1.493 19 residues pruned to eliminate duplicates F: 36 38.665 2.201 0.529 0.804 0.971 0.771 CA 1.534 36 residues pruned to eliminate duplicates G: 16 13.898 1.938 0.030 0.892 1.000 0.933 CB 1.292 H: 23 19.365 2.132 0.705 0.461 0.909 0.682 CB 1.300 I: 12 20.972 2.262 0.493 0.826 1.000 0.727 CB 1.411 12 residues pruned to eliminate duplicates J: 15 6.834 1.753 0.382 0.274 0.857 0.571 CB 1.136 K: 14 14.441 1.847 0.494 0.836 0.923 0.769 CA 1.177 14 residues pruned to eliminate duplicates L: 16 46.117 2.415 1.093 0.892 1.000 0.800 CA 1.691 16 residues pruned to eliminate duplicates M: 13 10.820 1.978 0.427 0.467 0.750 0.500 CB 1.526 11 residues pruned to eliminate duplicates N: 15 24.061 2.275 0.367 0.924 1.000 0.857 CA 1.452 15 residues pruned to eliminate duplicates O: 27 18.546 1.865 0.596 0.635 0.923 0.500 CB 1.166 14 residues pruned to eliminate duplicates P: 16 44.249 2.343 1.291 0.856 1.000 0.800 CA 1.570 16 residues pruned to eliminate duplicates Q: 14 21.133 2.111 0.349 0.920 1.000 0.846 CA 1.450 R: 14 16.452 2.143 0.115 0.906 1.000 0.846 CA 1.358 14 residues pruned to eliminate duplicates S: 14 20.236 2.091 0.441 0.870 1.000 0.769 CB 1.360 14 residues pruned to eliminate duplicates T: 11 4.118 1.709 0.038 0.379 0.800 0.500 CB 1.045 U: 8 10.552 1.813 0.767 0.762 0.857 0.714 CB 1.151 V: 17 18.781 1.923 0.333 0.892 0.938 0.750 CB 1.403 14 residues pruned to eliminate duplicates W: 13 34.481 2.292 1.066 0.812 1.000 0.500 CA 1.602 13 residues pruned to eliminate duplicates X: 14 12.893 1.928 -0.014 0.911 1.000 0.923 CB 1.332 14 residues pruned to eliminate duplicates Y: 14 15.192 2.113 -0.056 0.921 1.000 0.923 CB 1.487 14 residues pruned to eliminate duplicates Z: 18 12.171 1.844 0.690 0.519 0.882 0.588 CB 1.053 Z: 17 34.150 2.259 0.873 0.881 1.000 0.688 CA 1.462 17 residues pruned to eliminate duplicates Z: 10 10.204 1.907 0.782 0.498 0.778 0.778 CA 1.290 Z: 14 17.094 2.111 0.185 0.897 1.000 1.000 CA 1.356 14 residues pruned to eliminate duplicates Z: 17 34.646 2.231 0.791 0.873 1.000 0.812 CB 1.580 17 residues pruned to eliminate duplicates Z: 24 18.876 1.787 0.313 0.862 0.957 0.739 CB 1.288 16 residues pruned to eliminate duplicates Z: 11 8.011 1.701 0.310 0.627 0.900 0.600 CB 1.121 Z: 7 12.386 2.177 0.067 0.836 1.000 0.833 CA 1.630 7 residues pruned to eliminate duplicates Z: 14 17.980 2.100 0.210 0.901 1.000 0.769 CA 1.401 14 residues pruned to eliminate duplicates Z: 12 14.725 2.000 0.233 0.895 0.909 0.909 CB 1.420 12 residues pruned to eliminate duplicates Z: 49 27.299 2.006 0.509 0.531 0.896 0.604 CB 1.410 34 residues pruned to eliminate duplicates Z: 14 15.513 1.905 0.724 0.836 0.923 0.769 CB 1.062 14 residues pruned to eliminate duplicates Z: 12 25.393 2.271 0.375 0.936 1.000 0.909 CB 1.708 12 residues pruned to eliminate duplicates Z: 11 6.220 1.788 0.432 0.326 0.900 0.400 CB 1.033 13 residues pruned to eliminate duplicates Z: 19 10.918 1.852 0.603 0.495 0.889 0.667 CB 0.980 19 residues pruned to eliminate duplicates Z: 26 13.781 1.757 0.016 0.849 0.960 0.880 CB 1.192 26 residues pruned to eliminate duplicates Z: 17 34.565 2.272 0.946 0.796 1.000 0.688 CA 1.509 17 residues pruned to eliminate duplicates Z: 25 21.964 2.102 0.762 0.480 0.917 0.750 CB 1.347 25 residues pruned to eliminate duplicates Z: 12 16.443 2.148 0.190 0.940 1.000 1.000 CB 1.347 12 residues pruned to eliminate duplicates Z: 36 43.332 2.204 0.719 0.789 0.943 0.714 CA 1.590 36 residues pruned to eliminate duplicates Z: 6 6.252 1.578 0.880 0.582 0.800 0.800 CB 1.089 5 residues pruned to eliminate duplicates Z: 7 4.657 1.695 0.300 0.388 0.833 0.333 C 1.166 Z: 30 29.346 2.146 0.429 0.609 1.000 0.621 CB 1.603 32 residues pruned to eliminate duplicates Z: 17 30.616 2.246 0.657 0.891 1.000 0.750 CA 1.479 17 residues pruned to eliminate duplicates Z: 16 45.830 2.367 1.147 0.927 1.000 0.733 CA 1.632 16 residues pruned to eliminate duplicates Z: 9 9.135 1.662 0.340 0.742 1.000 0.750 N 1.167 9 residues pruned to eliminate duplicates Z: 17 43.111 2.278 1.218 0.880 1.000 0.688 CB 1.546 17 residues pruned to eliminate duplicates Z: 13 14.691 2.049 0.554 0.488 0.917 0.583 CB 1.471 13 residues pruned to eliminate duplicates Z: 13 23.227 2.037 0.698 0.910 1.000 0.833 CB 1.375 13 residues pruned to eliminate duplicates Z: 12 9.880 1.833 0.650 0.419 0.818 0.636 CA 1.310 22 residues pruned to eliminate duplicates Z: 37 41.909 2.204 0.626 0.806 1.000 0.861 CA 1.493 37 residues pruned to eliminate duplicates Z: 14 19.425 1.964 0.562 0.916 1.000 0.692 CB 1.241 14 residues pruned to eliminate duplicates Z: 14 18.099 2.110 0.188 0.889 1.000 0.615 CA 1.441 14 residues pruned to eliminate duplicates Z: 15 14.474 1.991 0.170 0.875 0.857 0.786 CB 1.409 15 residues pruned to eliminate duplicates Z: 6 7.887 1.742 0.947 0.626 0.800 0.600 CB 1.155 6 residues pruned to eliminate duplicates Z: 35 44.269 2.260 0.663 0.823 1.000 0.765 CA 1.527 36 residues pruned to eliminate duplicates Z: 16 40.062 2.372 0.836 0.909 1.000 0.600 CA 1.686 16 residues pruned to eliminate duplicates Z: 62 38.703 2.088 0.706 0.572 0.885 0.607 CB 1.466 77 residues pruned to eliminate duplicates Z: 37 36.420 2.180 0.539 0.768 1.000 0.750 CA 1.427 37 residues pruned to eliminate duplicates Z: 36 38.790 2.208 0.699 0.764 0.914 0.657 CA 1.512 36 residues pruned to eliminate duplicates Z: 13 15.866 2.091 0.835 0.417 1.000 0.750 CA 1.301 13 residues pruned to eliminate duplicates Z: 18 34.128 2.134 0.989 0.880 1.000 0.529 CB 1.414 18 residues pruned to eliminate duplicates Z: 14 11.094 1.993 0.541 0.436 0.846 0.615 CB 1.265 14 residues pruned to eliminate duplicates Z: 13 17.999 2.025 0.386 0.877 1.000 0.833 CA 1.345 13 residues pruned to eliminate duplicates Z: 36 39.265 2.194 0.711 0.829 0.943 0.771 CA 1.412 36 residues pruned to eliminate duplicates Z: 8 7.514 1.632 0.932 0.685 0.857 0.714 N 0.886 Z: 18 7.651 1.714 0.530 0.332 0.824 0.647 CB 1.033 13 residues pruned to eliminate duplicates Z: 6 7.278 1.914 0.437 0.623 0.800 0.800 N 1.318 Z: 10 11.933 1.860 0.669 0.735 0.889 0.667 CA 1.168 10 residues pruned to eliminate duplicates Z: 14 10.390 1.823 0.381 0.462 0.846 0.615 CA 1.406 12 residues pruned to eliminate duplicates Z: 8 8.705 1.588 0.484 0.744 1.000 0.857 CA 1.122 Z: 19 28.522 2.167 0.585 0.820 1.000 0.778 CA 1.483 19 residues pruned to eliminate duplicates Z: 29 38.895 2.210 0.654 0.828 0.964 0.786 CB 1.570 29 residues pruned to eliminate duplicates Z: 25 16.450 1.752 0.474 0.800 0.958 0.542 CB 1.044 25 residues pruned to eliminate duplicates Z: 15 39.648 2.378 0.971 0.946 1.000 0.786 CA 1.563 15 residues pruned to eliminate duplicates Z: 19 12.400 1.818 0.728 0.563 0.889 0.833 CB 0.985 19 residues pruned to eliminate duplicates Z: 6 9.120 1.619 0.822 0.860 1.000 1.000 N 1.017 6 residues pruned to eliminate duplicates Z: 16 35.854 2.324 0.875 0.881 1.000 0.667 CA 1.539 16 residues pruned to eliminate duplicates Z: 17 38.539 2.204 1.166 0.913 0.938 0.625 CB 1.524 17 residues pruned to eliminate duplicates Z: 11 14.515 1.706 0.418 0.852 1.000 0.500 CB 1.403 Z: 13 20.445 2.072 0.529 0.926 1.000 0.750 CB 1.306 13 residues pruned to eliminate duplicates Z: 6 5.562 1.577 0.469 0.801 1.000 0.600 CA 0.825 Z: 38 35.572 2.067 0.739 0.736 0.919 0.757 CA 1.432 38 residues pruned to eliminate duplicates Z: 9 9.034 1.882 0.235 0.711 0.875 0.500 CA 1.297 9 residues pruned to eliminate duplicates Z: 37 34.334 2.142 0.495 0.814 0.944 0.750 CA 1.440 37 residues pruned to eliminate duplicates Z: 36 33.782 2.152 0.522 0.775 0.943 0.714 CA 1.450 36 residues pruned to eliminate duplicates Z: 11 14.602 1.737 0.520 0.833 1.000 0.600 CB 1.312 10 residues pruned to eliminate duplicates Z: 36 31.576 2.168 0.456 0.816 0.943 0.743 CA 1.363 36 residues pruned to eliminate duplicates Z: 8 8.159 1.900 -0.075 0.720 1.000 0.857 O 1.439 9 residues pruned to eliminate duplicates Z: 21 18.123 2.051 0.890 0.665 0.800 0.500 CB 1.122 21 residues pruned to eliminate duplicates Z: 16 15.756 1.938 0.111 0.880 1.000 0.867 CB 1.369 14 residues pruned to eliminate duplicates Z: 7 2.686 1.709 0.522 0.351 0.500 0.500 CB 0.991 Z: 6 8.800 1.885 0.161 0.864 1.000 1.000 CB 1.318 Z: 40 42.572 2.224 0.772 0.714 0.923 0.615 CA 1.543 40 residues pruned to eliminate duplicates Z: 7 7.667 1.633 0.600 0.749 0.833 0.667 N 1.151 7 residues pruned to eliminate duplicates Z: 14 18.168 2.051 0.359 0.895 1.000 0.769 CB 1.295 Z: 13 24.088 2.255 0.356 0.903 1.000 0.667 CA 1.620 14 residues pruned to eliminate duplicates Z: 49 43.350 2.161 0.623 0.686 0.958 0.688 CA 1.570 60 residues pruned to eliminate duplicates Z: 12 10.332 1.844 0.679 0.515 0.909 0.545 CB 1.091 Z: 13 25.768 2.092 0.832 0.900 1.000 1.000 CB 1.386 13 residues pruned to eliminate duplicates Z: 17 5.975 1.907 0.616 0.209 0.625 0.375 CB 1.094 10 residues pruned to eliminate duplicates Z: 13 10.572 1.970 0.339 0.451 0.833 0.500 CB 1.459 14 residues pruned to eliminate duplicates Z: 24 20.927 2.131 0.573 0.479 0.913 0.696 CB 1.455 25 residues pruned to eliminate duplicates Z: 8 3.724 1.666 0.569 0.382 0.571 0.429 CB 1.068 Z: 10 10.095 1.568 0.570 0.843 0.889 0.556 CA 1.144 Z: 17 38.795 2.169 1.064 0.917 1.000 0.750 CA 1.529 50 residues pruned to eliminate duplicates Z: 15 16.607 1.957 0.214 0.937 1.000 1.000 CB 1.300 15 residues pruned to eliminate duplicates Z: 25 15.190 1.953 0.418 0.425 0.833 0.500 CB 1.452 20 residues pruned to eliminate duplicates Z: 40 25.443 2.094 0.378 0.523 0.949 0.692 CB 1.456 36 residues pruned to eliminate duplicates Z: 10 8.392 1.761 0.206 0.706 1.000 0.667 CB 1.093 11 residues pruned to eliminate duplicates Z: 17 8.059 1.753 0.566 0.359 0.875 0.562 CB 0.977 17 residues pruned to eliminate duplicates Z: 8 4.586 1.597 0.358 0.365 0.714 0.429 CB 1.294 Z: 17 29.792 2.139 0.932 0.868 1.000 0.750 CA 1.318 17 residues pruned to eliminate duplicates Z: 9 5.970 1.598 0.365 0.645 1.000 0.750 CB 0.845 Z: 12 15.563 2.088 1.198 0.549 1.000 0.727 CB 0.974 11 residues pruned to eliminate duplicates Z: 8 7.471 1.523 0.827 0.813 1.000 0.571 CB 0.773 Z: 22 9.337 1.767 0.397 0.409 0.762 0.476 CB 1.192 22 residues pruned to eliminate duplicates Z: 11 13.855 1.762 0.423 0.885 1.000 0.700 CB 1.262 11 residues pruned to eliminate duplicates Z: 18 25.846 2.180 0.495 0.882 1.000 1.000 CA 1.391 18 residues pruned to eliminate duplicates Z: 11 5.275 1.707 0.432 0.348 0.800 0.100 CB 1.006 Z: 16 14.799 2.165 0.276 0.829 0.933 0.800 CA 1.115 16 residues pruned to eliminate duplicates Z: 10 13.098 1.737 0.762 0.701 0.889 0.333 CB 1.337 9 residues pruned to eliminate duplicates Z: 13 11.021 1.604 0.406 0.779 0.917 0.667 CA 1.203 13 residues pruned to eliminate duplicates Z: 6 3.404 1.557 0.284 0.392 0.800 0.400 CB 1.067 Z: 13 17.622 1.975 0.406 0.911 1.000 0.917 CB 1.298 13 residues pruned to eliminate duplicates Z: 65 47.034 2.140 0.684 0.634 0.922 0.547 CA 1.561 66 residues pruned to eliminate duplicates Z: 15 12.843 1.933 0.025 0.866 1.000 0.857 CB 1.268 15 residues pruned to eliminate duplicates Z: 27 30.333 2.160 0.538 0.661 1.000 0.731 CA 1.543 27 residues pruned to eliminate duplicates Z: 12 5.940 1.582 0.269 0.542 0.818 0.545 CB 1.046 11 residues pruned to eliminate duplicates Z: 9 5.724 1.461 0.520 0.438 0.875 0.500 CB 1.110 Z: 21 26.404 2.022 0.659 0.785 0.950 0.800 CA 1.442 21 residues pruned to eliminate duplicates Z: 7 7.845 1.874 0.325 0.602 0.833 0.500 CB 1.403 7 residues pruned to eliminate duplicates Z: 9 5.627 1.861 0.322 0.478 0.750 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 16 9.397 1.630 0.495 0.639 0.867 0.400 CB 1.008 16 residues pruned to eliminate duplicates Z: 14 3.581 1.667 0.109 0.272 0.846 0.462 CB 0.823 7 1.918 1.520 0.373 0.248 0.667 0.667 CB 0.753 ? Z: 10 12.998 1.989 0.550 0.435 1.000 0.667 CA 1.503 10 residues pruned to eliminate duplicates Z: 14 14.736 1.911 0.483 0.876 1.000 0.769 CB 1.048 14 residues pruned to eliminate duplicates Z: 19 12.481 1.720 0.570 0.392 0.833 0.556 CB 1.465 19 residues pruned to eliminate duplicates Z: 8 14.914 1.916 0.827 0.731 1.000 0.857 CB 1.308 8 residues pruned to eliminate duplicates Z: 8 9.525 1.810 0.672 0.630 1.000 0.429 CB 1.054 8 residues pruned to eliminate duplicates Z: 17 12.478 2.042 0.527 0.417 0.875 0.500 CB 1.246 18 residues pruned to eliminate duplicates 6 0.883 1.288 0.105 0.338 0.600 0.600 N 0.552 ? Z: 17 26.489 2.230 0.653 0.878 1.000 0.875 CA 1.304 17 residues pruned to eliminate duplicates Z: 14 12.304 1.919 0.143 0.795 0.923 0.692 CB 1.302 14 residues pruned to eliminate duplicates Z: 8 7.678 1.413 0.703 0.725 0.857 0.714 N 1.148 Z: 10 11.761 1.742 0.435 0.869 0.889 0.667 CB 1.289 10 residues pruned to eliminate duplicates Z: 22 29.803 2.101 0.569 0.788 0.952 0.857 CA 1.609 22 residues pruned to eliminate duplicates Z: 36 15.829 1.801 0.369 0.488 0.914 0.629 CB 1.201 36 residues pruned to eliminate duplicates Z: 10 8.845 1.534 0.580 0.759 1.000 0.444 CB 0.966 8 residues pruned to eliminate duplicates Z: 6 2.882 1.371 0.347 0.480 0.800 0.400 N 0.891 6 residues pruned to eliminate duplicates Z: 9 6.695 1.486 0.800 0.786 1.000 0.625 CB 0.689 8 residues pruned to eliminate duplicates Z: 6 4.184 1.797 -0.075 0.557 0.800 0.600 CA 1.330 6 residues pruned to eliminate duplicates Z: 7 6.962 1.792 0.517 0.448 0.833 0.500 CB 1.323 17 residues pruned to eliminate duplicates Z: 8 10.199 1.637 0.634 0.877 1.000 0.857 CA 1.047 8 residues pruned to eliminate duplicates Z: 13 13.106 1.863 0.544 0.871 0.833 0.500 CB 1.151 13 residues pruned to eliminate duplicates Z: 9 6.364 1.518 0.128 0.777 1.000 0.875 N 1.029 9 residues pruned to eliminate duplicates Z: 11 11.430 1.675 0.602 0.820 0.900 0.700 CB 1.134 11 residues pruned to eliminate duplicates Z: 7 4.825 1.605 0.169 0.779 0.833 0.333 CA 0.984 7 residues pruned to eliminate duplicates Z: 6 4.070 1.434 0.261 0.730 0.800 0.800 CB 1.024 Z: 8 3.678 1.488 0.498 0.211 0.857 0.429 CB 1.024 5 residues pruned to eliminate duplicates Z: 6 2.837 1.700 0.061 0.563 0.800 0.600 CB 0.828 4 residues pruned to eliminate duplicates Z: 11 12.502 1.916 0.378 0.814 0.800 0.700 CB 1.424 11 residues pruned to eliminate duplicates Z: 14 15.016 1.757 0.609 0.689 0.923 0.692 CB 1.343 12 residues pruned to eliminate duplicates Z: 9 9.401 1.588 0.261 0.910 1.000 1.000 CA 1.176 9 residues pruned to eliminate duplicates Z: 6 6.098 2.059 -0.031 0.522 1.000 0.600 CB 1.338 Z: 13 21.555 2.049 0.777 0.879 1.000 0.750 CB 1.239 13 residues pruned to eliminate duplicates Z: 10 9.064 1.604 0.286 0.836 0.889 0.667 CA 1.233 10 residues pruned to eliminate duplicates Z: 6 2.352 1.321 1.174 0.398 0.600 0.600 CB 0.680 Z: 7 6.744 1.697 0.253 0.866 1.000 0.833 CB 0.949 Z: 8 8.400 1.666 0.488 0.878 1.000 0.857 CB 0.930 7 residues pruned to eliminate duplicates Z: 8 5.455 1.710 0.391 0.874 0.857 0.857 CB 0.736 8 residues pruned to eliminate duplicates Z: 7 3.605 1.368 0.216 0.565 0.833 0.667 CB 0.997 Z: 50 38.990 2.135 0.675 0.673 0.898 0.714 CA 1.479 50 residues pruned to eliminate duplicates Z: 7 2.723 1.358 0.437 0.551 0.833 0.833 CB 0.650 Z: 9 8.343 1.871 0.503 0.414 1.000 1.000 CB 1.148 9 residues pruned to eliminate duplicates Z: 10 5.639 1.768 0.517 0.243 0.667 0.333 CB 1.414 10 residues pruned to eliminate duplicates Z: 8 4.937 1.658 0.488 0.549 0.857 0.714 CB 0.841 Z: 11 4.552 1.606 0.495 0.287 0.700 0.500 N 1.088 Z: 10 11.054 1.674 0.375 0.880 1.000 1.000 CA 1.161 10 residues pruned to eliminate duplicates Z: 11 11.618 1.679 0.692 0.804 0.900 0.500 CB 1.102 10 residues pruned to eliminate duplicates Z: 14 3.721 1.488 0.408 0.265 0.615 0.231 CB 1.046 Z: 6 3.438 1.425 0.587 0.299 0.800 0.800 N 1.063 Z: 38 23.625 1.982 0.451 0.516 0.919 0.676 CA 1.447 44 residues pruned to eliminate duplicates 7 1.636 1.489 0.153 0.318 0.667 0.500 CB 0.713 ? Z: 8 2.762 1.351 0.578 0.417 0.714 0.429 CB 0.747 8 residues pruned to eliminate duplicates 6 0.507 1.147 -0.121 0.314 0.400 0.400 CA 0.691 ? Z: 14 14.961 1.983 0.649 0.495 1.000 0.692 CB 1.276 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.194 1.727 0.333 0.311 0.600 0.400 CB 1.275 6 residues pruned to eliminate duplicates Z: 10 5.261 1.587 0.429 0.349 0.778 0.556 CB 1.171 7 residues pruned to eliminate duplicates Z: 6 2.717 1.356 0.714 0.331 0.800 0.600 CA 0.786 6 residues pruned to eliminate duplicates Z: 7 8.929 1.565 0.700 0.632 0.833 0.833 CA 1.452 7 residues pruned to eliminate duplicates Z: 15 14.671 1.873 0.221 0.867 1.000 0.786 CA 1.254 15 residues pruned to eliminate duplicates Z: 21 14.318 1.870 0.612 0.608 0.900 0.550 CB 1.065 21 residues pruned to eliminate duplicates Z: 23 16.311 1.813 0.875 0.545 0.864 0.682 CB 1.134 25 residues pruned to eliminate duplicates Z: 15 18.171 1.830 0.686 0.885 0.929 0.571 CB 1.224 15 residues pruned to eliminate duplicates Z: 21 16.939 1.866 0.732 0.544 0.900 0.650 CB 1.247 21 residues pruned to eliminate duplicates Z: 18 21.500 1.961 0.807 0.699 0.941 0.824 CB 1.303 18 residues pruned to eliminate duplicates Z: 14 20.654 1.950 0.729 0.920 1.000 0.846 CB 1.196 14 residues pruned to eliminate duplicates Z: 20 19.881 1.904 0.921 0.647 0.895 0.579 CB 1.215 20 residues pruned to eliminate duplicates Z: 23 17.308 1.856 0.822 0.582 0.909 0.636 CB 1.109 23 residues pruned to eliminate duplicates Z: 7 5.117 1.704 0.234 0.819 0.833 0.833 CB 0.905 7 residues pruned to eliminate duplicates Z: 7 5.288 1.720 0.259 0.818 0.833 0.833 CB 0.908 7 residues pruned to eliminate duplicates Z: 7 6.771 1.733 0.261 0.869 1.000 0.833 CB 0.924 7 residues pruned to eliminate duplicates Z: 8 7.125 1.729 0.246 0.844 1.000 0.714 CB 0.930 8 residues pruned to eliminate duplicates Z: 7 6.108 1.752 0.132 0.834 1.000 0.667 CB 0.942 7 residues pruned to eliminate duplicates Z: 8 8.478 1.754 0.420 0.820 1.000 0.429 CB 0.974 8 residues pruned to eliminate duplicates Z: 13 10.414 1.634 0.666 0.655 1.000 0.833 CB 0.956 11 residues pruned to eliminate duplicates Z: 14 7.383 1.601 0.321 0.644 1.000 0.769 CA 0.846 13 residues pruned to eliminate duplicates Z: 9 9.207 1.599 0.928 0.829 1.000 0.750 CB 0.794 9 residues pruned to eliminate duplicates Z: 20 8.407 1.636 0.427 0.573 0.895 0.632 CB 0.861 20 residues pruned to eliminate duplicates Z: 10 7.244 1.548 0.621 0.774 1.000 0.778 CA 0.755 10 residues pruned to eliminate duplicates Z: 13 6.259 1.607 0.446 0.608 0.917 0.583 CB 0.766 13 residues pruned to eliminate duplicates Z: 12 5.265 1.635 0.417 0.363 0.818 0.455 CB 0.970 12 residues pruned to eliminate duplicates Z: 33 15.949 1.666 0.664 0.588 0.938 0.625 CB 0.997 37 residues pruned to eliminate duplicates Z: 14 11.590 1.682 0.762 0.598 0.923 0.538 CB 1.071 14 residues pruned to eliminate duplicates Z: 15 12.872 1.699 0.683 0.637 1.000 0.714 CB 1.058 15 residues pruned to eliminate duplicates Z: 15 12.455 1.677 0.725 0.633 0.929 0.571 CB 1.094 15 residues pruned to eliminate duplicates Z: 14 11.034 1.693 0.577 0.613 0.923 0.769 CB 1.116 14 residues pruned to eliminate duplicates Z: 18 13.260 1.629 0.718 0.548 1.000 0.588 N 1.097 18 residues pruned to eliminate duplicates Z: 15 15.625 1.720 0.791 0.767 1.000 0.500 CB 1.070 15 residues pruned to eliminate duplicates Z: 16 13.379 1.661 0.750 0.657 0.933 0.533 CB 1.100 16 residues pruned to eliminate duplicates Z: 15 14.451 1.715 0.694 0.768 0.857 0.643 CB 1.223 15 residues pruned to eliminate duplicates Z: 17 9.979 1.636 0.606 0.579 0.812 0.375 CB 1.083 17 residues pruned to eliminate duplicates Z: 16 11.197 1.616 0.709 0.642 0.867 0.333 CB 1.057 16 residues pruned to eliminate duplicates Z: 16 13.499 1.659 0.844 0.670 0.933 0.333 CB 1.043 16 residues pruned to eliminate duplicates Z: 17 12.773 1.610 0.763 0.674 0.875 0.312 CB 1.095 17 residues pruned to eliminate duplicates Z: 6 6.152 1.683 0.530 0.677 1.000 0.800 CB 0.907 6 residues pruned to eliminate duplicates Z: 20 14.671 1.759 0.404 0.699 0.947 0.684 CB 1.200 20 residues pruned to eliminate duplicates Z: 6 5.156 1.706 0.216 0.816 1.000 1.000 CB 0.845 6 residues pruned to eliminate duplicates Z: 7 6.295 1.591 0.137 0.853 1.000 0.833 CB 1.050 7 residues pruned to eliminate duplicates Z: 7 7.906 1.621 0.636 0.881 1.000 0.833 CB 0.882 7 residues pruned to eliminate duplicates Z: 10 9.064 1.492 0.640 0.897 1.000 0.889 CB 0.884 10 residues pruned to eliminate duplicates Z: 10 7.400 1.396 0.670 0.816 1.000 0.667 CB 0.804 10 residues pruned to eliminate duplicates Z: 21 12.872 1.812 0.197 0.765 0.850 0.550 CB 1.234 21 residues pruned to eliminate duplicates Z: 15 12.000 1.904 0.136 0.755 0.929 0.571 CB 1.273 15 residues pruned to eliminate duplicates Z: 19 10.435 1.798 0.051 0.724 0.889 0.556 CB 1.196 19 residues pruned to eliminate duplicates Z: 11 10.444 1.951 0.357 0.725 0.800 0.500 CB 1.273 11 residues pruned to eliminate duplicates Z: 21 9.407 1.721 0.341 0.525 0.750 0.500 CB 1.186 21 residues pruned to eliminate duplicates Z: 24 13.577 1.732 0.293 0.662 0.913 0.696 CB 1.192 24 residues pruned to eliminate duplicates Z: 17 14.237 1.864 0.268 0.782 0.875 0.625 CB 1.342 17 residues pruned to eliminate duplicates Z: 18 14.886 1.880 0.235 0.743 0.941 0.588 CB 1.330 18 residues pruned to eliminate duplicates Z: 19 16.665 1.822 0.465 0.713 0.944 0.556 CB 1.284 19 residues pruned to eliminate duplicates Z: 19 15.457 1.825 0.445 0.694 0.944 0.556 CB 1.225 19 residues pruned to eliminate duplicates Z: 19 16.217 1.836 0.503 0.703 0.944 0.500 CB 1.218 19 residues pruned to eliminate duplicates Z: 19 16.287 1.834 0.388 0.690 1.000 0.500 CB 1.267 19 residues pruned to eliminate duplicates Z: 20 17.052 1.854 0.450 0.737 0.947 0.579 CB 1.242 20 residues pruned to eliminate duplicates Z: 24 11.597 1.733 0.370 0.667 0.826 0.609 CB 1.057 24 residues pruned to eliminate duplicates Z: 19 15.044 1.810 0.432 0.702 0.889 0.556 CB 1.280 19 residues pruned to eliminate duplicates Z: 17 16.345 1.896 0.292 0.825 1.000 0.562 CB 1.259 17 residues pruned to eliminate duplicates Z: 15 10.010 1.831 0.342 0.611 0.857 0.429 CB 1.143 15 residues pruned to eliminate duplicates Z: 19 9.900 1.961 0.785 0.321 0.722 0.333 CB 1.124 19 residues pruned to eliminate duplicates Z: 11 10.749 1.923 0.441 0.592 0.900 0.600 CA 1.247 11 residues pruned to eliminate duplicates Z: 10 5.147 1.971 0.503 0.140 0.778 0.333 CB 1.163 10 residues pruned to eliminate duplicates Z: 10 2.898 2.028 0.182 0.156 0.556 0.222 CB 1.106 10 residues pruned to eliminate duplicates Z: 10 5.309 1.917 0.545 0.156 0.667 0.111 CB 1.365 10 residues pruned to eliminate duplicates Z: 19 5.011 2.037 0.168 0.250 0.611 0.389 CB 1.083 19 residues pruned to eliminate duplicates Z: 17 7.537 2.070 0.376 0.281 0.750 0.562 CB 1.130 17 residues pruned to eliminate duplicates Z: 11 5.190 1.928 0.334 0.356 0.800 0.500 CB 0.933 11 residues pruned to eliminate duplicates Z: 9 7.062 1.935 0.337 0.460 1.000 0.875 CB 1.006 9 residues pruned to eliminate duplicates Z: 14 5.050 1.750 0.244 0.301 0.769 0.538 CB 1.044 23 residues pruned to eliminate duplicates 7 1.581 1.109 1.022 0.309 0.833 0.667 N 0.427 ? Z: 20 20.216 2.017 0.579 0.713 0.895 0.632 CB 1.343 20 residues pruned to eliminate duplicates Z: 44 44.554 2.220 0.686 0.711 0.930 0.698 CA 1.613 44 residues pruned to eliminate duplicates Z: 46 38.461 2.132 0.641 0.642 0.889 0.622 CB 1.614 46 residues pruned to eliminate duplicates Z: 61 38.746 2.133 0.621 0.593 0.883 0.750 CB 1.498 61 residues pruned to eliminate duplicates Z: 67 41.689 2.155 0.498 0.619 0.924 0.636 CA 1.537 67 residues pruned to eliminate duplicates Z: 79 48.874 2.139 0.549 0.640 0.974 0.731 CA 1.504 79 residues pruned to eliminate duplicates Z: 78 50.504 2.166 0.605 0.619 0.948 0.649 CA 1.562 78 residues pruned to eliminate duplicates Z: 75 43.796 2.094 0.583 0.620 0.932 0.608 CA 1.470 75 residues pruned to eliminate duplicates Z: 62 38.468 2.093 0.726 0.543 0.902 0.590 CA 1.450 62 residues pruned to eliminate duplicates Z: 64 40.632 2.176 0.645 0.601 0.889 0.635 CA 1.462 64 residues pruned to eliminate duplicates Z: 52 38.335 2.160 0.542 0.654 0.941 0.686 CA 1.484 52 residues pruned to eliminate duplicates Z: 53 35.217 2.088 0.543 0.642 0.923 0.692 CA 1.437 53 residues pruned to eliminate duplicates Z: 52 38.948 2.146 0.576 0.644 0.941 0.706 CA 1.498 52 residues pruned to eliminate duplicates Z: 39 39.596 2.245 0.648 0.752 0.921 0.737 CA 1.506 39 residues pruned to eliminate duplicates Z: 74 49.165 2.181 0.549 0.651 0.932 0.699 CA 1.590 74 residues pruned to eliminate duplicates Z: 75 48.117 2.160 0.542 0.654 0.946 0.676 CA 1.539 75 residues pruned to eliminate duplicates Z: 58 41.111 2.134 0.717 0.607 0.895 0.632 CB 1.501 58 residues pruned to eliminate duplicates Z: 45 41.297 2.199 0.743 0.707 0.932 0.705 CA 1.445 45 residues pruned to eliminate duplicates Z: 46 46.829 2.208 0.701 0.709 0.956 0.556 CB 1.608 63 residues pruned to eliminate duplicates Z: 35 43.787 2.280 0.630 0.808 1.000 0.706 CA 1.544 35 residues pruned to eliminate duplicates Z: 88 46.777 2.080 0.547 0.590 0.931 0.632 CB 1.536 88 residues pruned to eliminate duplicates Z: 53 37.830 2.073 0.744 0.624 0.885 0.577 CA 1.459 53 residues pruned to eliminate duplicates Z: 74 51.171 2.168 0.575 0.664 0.945 0.712 CB 1.594 93 residues pruned to eliminate duplicates Z: 39 46.074 2.276 0.767 0.750 0.921 0.605 CA 1.614 39 residues pruned to eliminate duplicates Z: 46 48.754 2.215 0.767 0.720 0.933 0.733 CB 1.630 46 residues pruned to eliminate duplicates Z: 54 46.371 2.127 0.821 0.660 0.943 0.604 CB 1.502 51 residues pruned to eliminate duplicates Z: 17 43.235 2.266 1.143 0.874 1.000 0.625 CB 1.620 17 residues pruned to eliminate duplicates Z: 81 50.714 2.113 0.660 0.626 0.950 0.550 CB 1.511 81 residues pruned to eliminate duplicates Z: 50 44.798 2.169 0.787 0.668 0.918 0.612 CB 1.539 50 residues pruned to eliminate duplicates Z: 48 45.225 2.157 0.730 0.698 0.936 0.596 CA 1.576 48 residues pruned to eliminate duplicates Z: 41 42.242 2.216 0.785 0.722 0.900 0.650 CA 1.534 41 residues pruned to eliminate duplicates Z: 53 40.315 2.154 0.631 0.665 0.923 0.673 CB 1.479 53 residues pruned to eliminate duplicates Z: 44 44.530 2.205 0.738 0.720 0.930 0.651 CB 1.561 44 residues pruned to eliminate duplicates Z: 44 44.958 2.221 0.707 0.701 0.930 0.605 CB 1.618 44 residues pruned to eliminate duplicates Z: 91 46.318 2.124 0.629 0.578 0.911 0.600 CB 1.436 91 residues pruned to eliminate duplicates Z: 63 40.468 2.135 0.705 0.561 0.903 0.532 CB 1.473 63 residues pruned to eliminate duplicates Z: 79 49.999 2.152 0.682 0.626 0.923 0.628 CB 1.506 79 residues pruned to eliminate duplicates Z: 56 38.345 2.144 0.652 0.604 0.891 0.655 CB 1.484 56 residues pruned to eliminate duplicates Z: 66 55.149 2.222 0.622 0.689 0.985 0.662 CB 1.620 66 residues pruned to eliminate duplicates Z: 76 53.635 2.181 0.620 0.661 0.960 0.760 CA 1.572 76 residues pruned to eliminate duplicates Z: 89 51.143 2.137 0.614 0.626 0.920 0.636 CB 1.526 89 residues pruned to eliminate duplicates Z: 76 50.273 2.172 0.532 0.677 0.947 0.747 CB 1.566 76 residues pruned to eliminate duplicates Z: 67 44.283 2.111 0.618 0.635 0.909 0.697 CB 1.548 67 residues pruned to eliminate duplicates Z: 69 53.253 2.202 0.639 0.672 0.956 0.647 CA 1.597 69 residues pruned to eliminate duplicates Z: 66 44.348 2.110 0.684 0.596 0.908 0.600 CB 1.556 66 residues pruned to eliminate duplicates Z: 42 22.944 1.962 0.310 0.496 0.976 0.561 CB 1.435 42 residues pruned to eliminate duplicates Z: 33 24.985 2.070 0.462 0.545 0.938 0.531 CB 1.490 33 residues pruned to eliminate duplicates Z: 78 51.067 2.153 0.652 0.633 0.948 0.571 CB 1.524 78 residues pruned to eliminate duplicates Z: 67 50.945 2.210 0.613 0.670 0.939 0.606 CA 1.601 67 residues pruned to eliminate duplicates Z: 29 28.377 2.155 0.408 0.630 1.000 0.643 CA 1.565 29 residues pruned to eliminate duplicates Z: 70 49.451 2.182 0.590 0.672 0.913 0.623 CA 1.605 70 residues pruned to eliminate duplicates Z: 69 45.394 2.180 0.528 0.648 0.926 0.647 CB 1.554 69 residues pruned to eliminate duplicates Z: 90 50.584 2.122 0.586 0.596 0.933 0.629 CB 1.558 90 residues pruned to eliminate duplicates Z: 81 48.226 2.147 0.582 0.632 0.913 0.650 CB 1.537 81 residues pruned to eliminate duplicates Z: 79 48.931 2.124 0.635 0.627 0.923 0.628 CA 1.534 79 residues pruned to eliminate duplicates Z: 29 28.600 2.157 0.401 0.634 1.000 0.714 CA 1.577 29 residues pruned to eliminate duplicates Z: 27 29.537 2.200 0.442 0.641 1.000 0.769 CA 1.601 27 residues pruned to eliminate duplicates Z: 30 23.532 2.085 0.406 0.573 0.966 0.690 CB 1.438 30 residues pruned to eliminate duplicates Z: 87 49.056 2.141 0.635 0.609 0.907 0.674 CB 1.502 87 residues pruned to eliminate duplicates Z: 23 20.581 2.079 0.310 0.629 0.955 0.682 CA 1.495 23 residues pruned to eliminate duplicates Z: 75 54.412 2.186 0.676 0.664 0.932 0.676 CB 1.591 75 residues pruned to eliminate duplicates Z: 31 27.311 2.096 0.478 0.600 0.967 0.767 CB 1.514 31 residues pruned to eliminate duplicates Z: 77 48.223 2.132 0.640 0.622 0.895 0.684 CB 1.575 77 residues pruned to eliminate duplicates Z: 70 53.344 2.177 0.663 0.676 0.942 0.609 CA 1.602 70 residues pruned to eliminate duplicates Z: 29 23.658 2.082 0.395 0.584 0.964 0.571 CB 1.472 29 residues pruned to eliminate duplicates Z: 77 47.647 2.150 0.598 0.634 0.895 0.579 CB 1.567 77 residues pruned to eliminate duplicates Z: 80 51.163 2.136 0.659 0.634 0.924 0.620 CA 1.551 80 residues pruned to eliminate duplicates Z: 72 51.539 2.152 0.666 0.666 0.930 0.592 CB 1.573 72 residues pruned to eliminate duplicates Z: 31 30.545 2.115 0.552 0.611 1.000 0.667 CB 1.530 31 residues pruned to eliminate duplicates Z: 19 15.019 1.969 0.779 0.532 0.944 0.722 CB 1.037 30 residues pruned to eliminate duplicates Z: 6 4.985 1.757 0.717 0.384 0.800 0.600 N 1.045 6 residues pruned to eliminate duplicates Z: 16 11.589 1.932 0.872 0.496 0.933 0.600 CB 0.890 16 residues pruned to eliminate duplicates Z: 8 9.680 1.802 0.905 0.563 0.857 0.571 CB 1.170 9 residues pruned to eliminate duplicates Z: 6 10.228 1.807 0.587 0.652 1.000 0.800 CA 1.385 6 residues pruned to eliminate duplicates Z: 6 10.848 1.545 1.336 0.799 1.000 0.600 N 1.035 6 residues pruned to eliminate duplicates Z: 8 7.912 1.425 0.891 0.746 1.000 0.571 CA 0.891 8 residues pruned to eliminate duplicates Z: 6 8.217 1.566 0.896 0.795 1.000 0.800 CA 0.956 6 residues pruned to eliminate duplicates Z: 7 6.473 1.727 0.396 0.747 1.000 0.833 CB 0.880 Z: 8 7.359 1.678 0.282 0.728 1.000 0.714 CB 1.053 7 residues pruned to eliminate duplicates Z: 6 6.327 1.489 0.417 0.666 1.000 0.600 O 1.150 6 residues pruned to eliminate duplicates Z: 10 8.181 1.766 0.268 0.521 0.889 0.556 CB 1.342 7 residues pruned to eliminate duplicates Z: 8 8.051 1.712 0.307 0.722 1.000 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 9 8.262 1.635 0.465 0.654 1.000 0.375 CB 1.057 9 residues pruned to eliminate duplicates Z: 15 7.023 1.748 0.355 0.447 0.714 0.286 CB 1.171 10 residues pruned to eliminate duplicates Z: 9 9.113 1.746 0.496 0.670 0.875 0.750 CB 1.205 9 residues pruned to eliminate duplicates Z: 10 8.136 1.735 0.459 0.465 0.889 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 12 7.488 1.676 0.457 0.443 0.818 0.455 CB 1.198 12 residues pruned to eliminate duplicates Z: 16 4.457 1.635 0.313 0.192 0.733 0.533 CB 1.056 16 residues pruned to eliminate duplicates Z: 6 9.125 1.976 0.482 0.355 1.000 0.800 CB 1.631 7 residues pruned to eliminate duplicates Z: 6 4.288 1.469 0.847 0.480 1.000 0.600 CA 0.721 6 residues pruned to eliminate duplicates Z: 15 13.512 1.973 0.568 0.406 0.857 0.571 CB 1.504 15 residues pruned to eliminate duplicates Z: 13 12.521 2.081 0.359 0.491 0.833 0.417 CB 1.547 13 residues pruned to eliminate duplicates Z: 24 20.637 2.162 0.690 0.413 0.870 0.652 CB 1.485 24 residues pruned to eliminate duplicates Z: 24 20.338 2.189 0.574 0.435 0.870 0.609 CB 1.513 24 residues pruned to eliminate duplicates Z: 27 19.049 2.029 0.783 0.408 0.846 0.692 CB 1.344 27 residues pruned to eliminate duplicates Z: 30 18.727 2.041 0.675 0.425 0.828 0.586 CB 1.329 25 residues pruned to eliminate duplicates Z: 24 22.702 2.160 0.725 0.427 0.913 0.652 CA 1.502 24 residues pruned to eliminate duplicates Z: 23 21.172 2.231 0.603 0.401 0.909 0.591 CB 1.541 23 residues pruned to eliminate duplicates Z: 14 18.011 2.126 0.919 0.416 0.923 0.462 CB 1.448 14 residues pruned to eliminate duplicates Z: 26 20.637 2.147 0.581 0.421 0.920 0.560 CB 1.435 26 residues pruned to eliminate duplicates Z: 26 18.630 2.115 0.512 0.420 0.880 0.560 CB 1.440 26 residues pruned to eliminate duplicates Z: 29 18.767 2.013 0.543 0.390 0.857 0.464 CB 1.497 32 residues pruned to eliminate duplicates Z: 6 3.807 1.529 0.591 0.381 1.000 0.800 CA 0.794 6 residues pruned to eliminate duplicates Z: 27 20.567 2.046 0.638 0.440 0.885 0.577 CB 1.446 27 residues pruned to eliminate duplicates Z: 13 16.019 2.116 0.911 0.420 1.000 0.750 CA 1.243 13 residues pruned to eliminate duplicates Z: 14 15.054 2.091 0.642 0.413 0.923 0.615 CB 1.443 14 residues pruned to eliminate duplicates Z: 36 19.496 1.994 0.557 0.406 0.857 0.571 CB 1.367 35 residues pruned to eliminate duplicates 251 residues left after pruning, divided into chains as follows: A: 26 B: 10 C: 10 D: 8 E: 24 F: 8 G: 34 H: 92 I: 15 J: 24 CC for partial structure against native data = 31.78 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.475, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.729 for dens.mod. cycle 2 = 0.301, Contrast = 0.635, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.636, Connect. = 0.758 for dens.mod. cycle 4 = 0.301, Contrast = 0.640, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.640, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.639, Connect. = 0.767 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.87 - 3.83 - 3.34 - 3.02 - 2.80 - 2.63 - 2.50 - 2.39 - 2.29 - 2.20 0.718 0.758 0.707 0.638 0.616 0.608 0.611 0.585 0.527 0.496 0.853 0.905 0.855 0.783 0.766 0.758 0.755 0.733 0.661 0.617 N 2268 2279 2240 2321 2260 2274 2199 2255 2375 2133 Estimated mean FOM = 0.627 Pseudo-free CC = 65.56 % TimeTaking 66.72