null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:34:41 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: ./2o5r-2.3-parrot-noncs/2o5r-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o5r-2.3-parrot-noncs/2o5r-2.3-parrot-noncs.ins Phases from ./2o5r-2.3-parrot-noncs/2o5r-2.3-parrot-noncs.phi Native data from ./2o5r-2.3-parrot-noncs/2o5r-2.3-parrot-noncs.hkl Listing output to ./2o5r-2.3-parrot-noncs/2o5r-2.3-parrot-noncs.lst Phases output to ./2o5r-2.3-parrot-noncs/2o5r-2.3-parrot-noncs.phs Poly-Ala trace output to ./2o5r-2.3-parrot-noncs/2o5r-2.3-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 31 2 1 Allowed origin shift code: 10 34672 Reflections read from file ./2o5r-2.3-parrot-noncs/2o5r-2.3-parrot-noncs.phi 34672 Reflections read from file ./2o5r-2.3-parrot-noncs/2o5r-2.3-parrot-noncs.hkl 34672 Unique data, highest resolution = 2.340 Angstroms Anisotropic scaling: intensities multiplied by 0.000456h^2 +0.000456k^2 -0.000031l^2 +0.000000kl +0.000000hl +0.000456hk 159 Reflections with d > 2.540 and 0 in range 2.540 > d > 2.340 added Density sharpening factor set to 0.24 Fourier grid = 128 x 128 x 62 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.454 ** -f missing ?? ** = 0.228, Contrast = 0.082, Connect. = 0.571 for dens.mod. cycle 1 = 0.237, Contrast = 0.199, Connect. = 0.594 for dens.mod. cycle 2 = 0.245, Contrast = 0.427, Connect. = 0.707 for dens.mod. cycle 3 = 0.254, Contrast = 0.576, Connect. = 0.749 for dens.mod. cycle 4 = 0.262, Contrast = 0.661, Connect. = 0.769 for dens.mod. cycle 5 = 0.269, Contrast = 0.709, Connect. = 0.778 for dens.mod. cycle 6 = 0.275, Contrast = 0.750, Connect. = 0.785 for dens.mod. cycle 7 = 0.281, Contrast = 0.791, Connect. = 0.791 for dens.mod. cycle 8 = 0.287, Contrast = 0.816, Connect. = 0.796 for dens.mod. cycle 9 = 0.295, Contrast = 0.826, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2315 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 515 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 14.985 1.699 1.216 0.835 1.000 0.800 CB 1.333 B: 7 9.123 1.734 0.440 0.694 0.833 0.833 CB 1.500 C: 8 11.154 1.752 0.373 0.854 1.000 0.714 CB 1.295 D: 7 9.418 1.844 0.898 0.872 1.000 1.000 CB 0.801 E: 8 6.444 1.489 0.603 0.486 0.857 0.429 N 1.207 F: 6 4.185 1.619 0.253 0.773 1.000 0.600 CB 0.725 G: 7 5.593 1.408 0.360 0.681 1.000 0.667 CB 1.009 H: 10 9.119 1.704 0.628 0.563 0.778 0.556 N 1.326 7 residues pruned to eliminate duplicates I: 11 10.822 1.848 0.623 0.533 0.900 0.500 CB 1.228 J: 7 5.894 1.581 0.252 0.791 1.000 1.000 CB 0.942 K: 6 2.638 1.805 0.023 0.653 0.600 0.400 CB 0.923 L: 6 4.127 1.577 0.773 0.262 0.800 0.400 CB 1.083 M: 7 4.219 1.395 0.897 0.817 0.833 0.667 CB 0.593 N: 6 3.011 1.483 0.013 0.517 0.800 0.600 O 1.102 O: 6 5.034 1.563 0.806 0.375 0.800 0.400 O 1.140 P: 8 6.879 1.744 0.595 0.800 0.857 0.857 CB 0.838 11 residues pruned to eliminate duplicates Q: 7 6.665 1.607 0.353 0.710 1.000 0.833 CB 1.034 R: 7 3.711 1.718 0.091 0.290 0.667 0.333 CB 1.535 S: 9 6.273 1.701 0.403 0.573 0.750 0.500 CB 1.155 T: 6 9.999 1.712 0.553 0.840 1.000 0.800 CB 1.255 U: 6 2.859 1.802 0.466 0.303 0.600 0.600 CB 1.004 V: 8 4.409 1.502 0.792 0.257 0.714 0.429 CB 1.145 W: 9 8.826 1.718 0.287 0.765 0.875 0.500 N 1.275 8 residues pruned to eliminate duplicates X: 7 9.569 1.797 0.356 0.686 1.000 0.500 CB 1.351 7 residues pruned to eliminate duplicates Y: 7 3.040 1.622 0.618 0.344 0.667 0.333 CB 0.841 Z: 8 7.365 1.505 0.610 0.506 0.857 0.714 N 1.331 Z: 11 3.602 1.675 0.401 0.168 0.900 0.300 CB 0.807 Z: 9 9.317 1.549 0.421 0.724 1.000 0.625 CB 1.223 Z: 8 6.100 1.586 0.367 0.600 0.857 0.714 C 1.127 Z: 13 8.138 1.702 0.904 0.414 0.667 0.583 CB 1.190 6 residues pruned to eliminate duplicates Z: 9 4.878 1.734 0.638 0.275 0.625 0.375 CB 1.253 Z: 7 2.901 1.699 -0.152 0.663 0.833 0.500 N 0.848 Z: 7 6.216 1.389 1.047 0.833 0.667 0.333 CB 1.004 Z: 7 3.839 1.356 0.152 0.792 0.833 0.833 O 0.932 Z: 11 2.265 1.708 0.148 0.060 0.500 0.200 CB 1.303 Z: 8 7.314 1.714 0.601 0.566 1.000 0.857 N 0.945 5 residues pruned to eliminate duplicates 6 0.289 1.520 0.657 0.442 0.600 0.600 CB 0.091 ? Z: 14 7.368 1.678 0.627 0.271 0.769 0.462 N 1.261 9 residues pruned to eliminate duplicates Z: 14 3.994 1.648 0.386 0.205 0.769 0.308 CB 0.894 6 1.839 1.369 -0.062 0.427 0.600 0.400 C 1.151 ? Z: 7 3.603 1.532 0.540 0.277 0.667 0.333 CA 1.203 Z: 8 6.661 1.680 0.395 0.776 0.714 0.714 CB 1.178 Z: 7 10.259 1.717 0.459 0.833 1.000 0.833 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 3.873 1.542 0.836 0.423 0.833 0.333 CB 0.726 Z: 10 3.864 1.616 0.370 0.217 0.889 0.556 CB 0.913 Z: 10 6.003 1.505 0.582 0.298 0.889 0.444 O 1.185 Z: 6 3.605 1.401 0.772 0.453 0.800 0.400 CB 0.852 Z: 9 4.096 1.566 0.283 0.472 0.750 0.500 O 0.989 Z: 6 2.303 1.292 0.791 0.589 0.800 0.800 CB 0.511 Z: 9 3.318 1.646 0.075 0.250 0.625 0.625 CB 1.415 Z: 10 6.906 1.491 0.505 0.779 1.000 0.889 CB 0.802 7 residues pruned to eliminate duplicates Z: 6 2.206 1.815 0.320 0.629 0.800 0.600 CB 0.456 Z: 8 7.975 1.658 0.406 0.532 1.000 0.714 C 1.253 Z: 10 4.609 1.664 0.068 0.391 0.778 0.556 CB 1.248 Z: 7 7.751 1.739 0.410 0.819 1.000 0.500 CB 0.978 Z: 6 3.273 1.572 0.245 0.372 0.800 0.600 CB 1.072 Z: 6 7.944 1.656 0.376 0.875 1.000 1.000 CB 1.133 6 0.646 1.297 1.200 0.827 1.000 0.800 CB 0.076 ? Z: 6 3.864 1.687 0.644 0.299 0.600 0.400 N 1.300 Z: 6 3.107 1.357 0.523 0.470 0.800 0.800 CB 0.866 Z: 6 5.511 1.725 0.636 0.659 0.800 0.200 O 0.942 Z: 7 3.557 1.521 0.453 0.271 0.833 0.500 C 1.023 7 residues pruned to eliminate duplicates Z: 10 4.543 1.559 0.467 0.360 0.778 0.333 CB 0.990 Z: 8 4.591 1.518 0.207 0.816 0.714 0.286 CB 1.008 Z: 12 5.515 1.585 0.669 0.142 0.818 0.182 C 1.196 Z: 6 2.521 1.594 -0.018 0.311 0.800 0.600 CB 1.109 Z: 9 7.414 1.488 0.655 0.603 0.750 0.375 N 1.287 9 residues pruned to eliminate duplicates Z: 6 5.630 1.519 0.644 0.640 0.800 0.800 N 1.105 Z: 6 4.609 1.661 0.116 0.281 1.000 0.800 N 1.423 Z: 6 7.000 1.876 1.017 0.790 1.000 0.800 CB 0.641 6 residues pruned to eliminate duplicates Z: 6 7.087 1.683 0.425 0.849 0.800 0.400 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 3.580 1.486 0.221 0.534 0.800 0.600 N 1.067 Z: 7 7.305 1.564 0.600 0.804 1.000 0.500 CB 0.914 Z: 13 4.945 1.684 0.182 0.456 0.750 0.333 CB 1.000 Z: 7 3.549 1.559 0.537 0.571 0.500 0.333 CB 1.129 Z: 8 2.590 1.620 -0.038 0.317 0.857 0.571 CB 0.897 Z: 13 6.035 1.463 0.435 0.343 0.833 0.500 CB 1.181 13 residues pruned to eliminate duplicates Z: 18 9.273 1.700 0.699 0.365 0.882 0.471 CB 1.021 Z: 10 5.496 1.743 0.281 0.664 0.889 0.667 CB 0.793 6 1.903 1.574 -0.046 0.450 0.800 0.600 CB 0.746 ? Z: 10 6.308 1.559 0.643 0.281 0.889 0.444 CB 1.183 10 residues pruned to eliminate duplicates Z: 6 14.018 1.754 0.964 0.845 1.000 1.000 CA 1.353 6 residues pruned to eliminate duplicates Z: 15 4.983 1.519 0.436 0.355 0.714 0.571 CB 1.001 Z: 6 2.520 1.474 0.227 0.295 0.800 0.400 CB 0.980 6 residues pruned to eliminate duplicates Z: 10 5.719 1.565 0.506 0.441 0.778 0.444 N 1.105 10 residues pruned to eliminate duplicates Z: 6 3.792 1.788 1.074 0.683 0.600 0.200 CB 0.644 Z: 8 6.206 1.569 0.515 0.632 0.857 0.571 CB 1.017 7 residues pruned to eliminate duplicates Z: 10 2.163 1.444 0.337 0.390 0.667 0.444 CB 0.629 Z: 11 5.955 1.405 0.379 0.491 1.000 0.600 CB 0.981 Z: 7 9.823 1.807 0.591 0.829 0.833 0.333 CB 1.260 9 residues pruned to eliminate duplicates Z: 10 7.355 1.494 0.609 0.727 0.889 0.889 CB 0.935 6 residues pruned to eliminate duplicates Z: 7 3.272 1.502 0.611 0.380 0.500 0.333 CA 1.255 Z: 11 4.451 1.447 0.805 0.157 0.700 0.300 CB 1.172 Z: 9 3.426 1.617 0.473 0.409 0.625 0.125 CB 0.896 8 residues pruned to eliminate duplicates 8 1.915 1.263 0.875 0.219 0.429 0.286 CA 0.992 ? Z: 9 6.524 1.737 0.124 0.625 0.875 0.625 CB 1.200 Z: 8 4.294 1.579 0.635 0.575 0.571 0.571 O 1.023 Z: 6 3.589 1.609 -0.013 0.723 0.800 0.600 N 1.033 5 residues pruned to eliminate duplicates Z: 8 9.222 1.713 0.490 0.719 0.857 0.429 CB 1.307 8 residues pruned to eliminate duplicates Z: 8 2.561 1.562 0.196 0.319 0.714 0.429 CB 0.886 8 residues pruned to eliminate duplicates Z: 6 3.263 1.547 0.381 0.488 0.800 0.800 N 0.864 Z: 10 5.598 1.565 0.068 0.564 0.889 0.444 O 1.181 6 1.568 1.398 0.471 0.255 0.600 0.200 O 0.752 ? Z: 6 8.694 1.759 0.357 0.775 1.000 0.800 O 1.277 6 residues pruned to eliminate duplicates 6 1.203 1.514 0.023 0.303 0.600 0.200 CB 0.720 ? Z: 7 3.155 1.617 0.467 0.461 0.667 0.333 CB 0.847 6 residues pruned to eliminate duplicates Z: 9 5.044 1.663 0.949 0.181 0.875 0.250 CB 0.923 5 residues pruned to eliminate duplicates Z: 15 6.211 1.773 0.260 0.471 0.714 0.429 CB 1.072 Z: 8 4.448 1.394 0.582 0.355 1.000 0.571 CB 0.892 Z: 8 3.707 1.688 0.705 0.458 0.571 0.429 CB 0.889 Z: 9 3.339 1.410 0.181 0.406 0.875 0.250 N 0.894 Z: 8 3.628 1.590 0.508 0.398 0.714 0.429 N 0.891 Z: 6 2.113 1.701 0.551 0.435 0.600 0.600 CB 0.638 Z: 9 8.022 1.618 0.571 0.825 1.000 0.500 CB 0.841 Z: 6 2.377 1.748 -0.083 0.624 0.600 0.400 CB 0.983 Z: 7 5.228 1.178 0.533 0.789 1.000 0.500 O 0.917 7 1.988 1.634 0.003 0.286 0.500 0.333 CB 1.260 ? 8 1.665 1.325 0.152 0.173 0.714 0.429 N 0.858 ? Z: 7 3.772 1.300 0.762 0.692 0.833 0.500 N 0.677 Z: 6 4.570 1.619 0.558 0.461 0.800 0.600 CB 1.054 Z: 6 4.185 1.636 -0.168 0.824 1.000 0.600 CA 1.038 Z: 6 2.086 1.780 -0.058 0.210 0.600 0.200 CA 1.306 Z: 8 6.633 1.546 0.393 0.577 0.857 0.429 CB 1.262 8 residues pruned to eliminate duplicates Z: 7 6.120 1.563 0.540 0.520 0.833 0.500 CA 1.221 7 residues pruned to eliminate duplicates Z: 7 3.411 1.604 0.372 0.306 0.667 0.667 N 1.178 Z: 6 2.530 1.131 1.200 0.411 0.800 0.400 CB 0.624 Z: 7 4.687 1.722 0.551 0.439 0.667 0.333 O 1.145 7 residues pruned to eliminate duplicates Z: 8 4.242 1.622 0.206 0.322 0.857 0.286 N 1.164 3 residues pruned to eliminate duplicates Z: 6 3.116 1.317 0.147 0.464 1.000 0.600 N 0.956 Z: 6 3.257 1.685 0.156 0.474 0.800 0.400 CB 0.961 Z: 9 4.230 1.612 0.025 0.464 0.750 0.500 CB 1.253 6 1.413 1.267 0.629 0.293 1.000 0.600 CB 0.386 ? Z: 6 2.607 1.395 0.205 0.434 1.000 0.600 CB 0.742 Z: 7 4.235 1.461 0.553 0.660 0.667 0.333 CB 0.985 Z: 9 7.145 1.616 0.196 0.619 0.875 0.500 CB 1.334 Z: 6 3.661 1.490 0.698 0.669 0.800 0.600 CB 0.692 Z: 13 9.780 1.742 0.825 0.804 0.833 0.583 CB 0.817 7 residues pruned to eliminate duplicates Z: 6 2.859 1.579 0.090 0.397 0.800 0.400 N 1.035 6 1.065 1.413 -0.236 0.426 0.800 0.600 N 0.596 ? Z: 6 6.282 1.683 0.633 0.702 0.800 0.600 CB 1.063 Z: 6 2.911 1.312 0.082 0.498 1.000 0.600 CB 0.919 Z: 7 2.940 1.535 0.404 0.338 0.500 0.333 O 1.329 15 residues pruned to eliminate duplicates Z: 9 4.835 1.651 0.411 0.415 0.625 0.625 CB 1.284 Z: 7 3.490 1.511 0.398 0.392 0.667 0.333 C 1.134 Z: 6 2.456 1.464 0.150 0.333 0.600 0.600 O 1.304 Z: 6 2.251 1.221 0.378 0.510 0.800 0.600 CB 0.741 Z: 7 5.726 1.504 0.554 0.545 0.833 0.333 C 1.148 Z: 7 15.399 1.687 1.191 0.843 1.000 0.833 N 1.267 7 residues pruned to eliminate duplicates Z: 6 2.511 1.528 0.273 0.273 0.800 0.600 CB 0.934 Z: 10 2.690 1.526 0.276 0.324 0.667 0.222 CB 0.839 Z: 9 7.162 1.393 0.505 0.823 1.000 0.500 CB 0.913 Z: 6 2.455 1.343 0.035 0.395 1.000 0.600 N 0.883 Z: 6 5.275 1.636 0.788 0.644 0.600 0.400 N 1.176 Z: 9 3.793 1.747 0.334 0.289 0.625 0.625 CB 1.166 9 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 11 D: 6 E: 7 F: 6 G: 9 H: 9 I: 13 J: 8 K: 9 L: 7 M: 7 N: 11 O: 7 P: 10 Q: 7 R: 6 S: 9 T: 6 U: 12 V: 9 W: 17 X: 6 Y: 9 Z: 9 CC for partial structure against native data = 16.39 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.659, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.794, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.898, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.915, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.924, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.924, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.924, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.920, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.920, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.916, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2142 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 431 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.935 1.586 0.598 0.630 0.875 0.750 CB 0.979 B: 6 5.538 1.921 0.192 0.476 0.800 0.600 CB 1.385 C: 6 3.774 1.917 0.147 0.334 0.800 0.600 CB 1.151 D: 7 9.118 1.966 0.146 0.463 1.000 0.667 N 1.715 E: 7 5.784 1.955 0.320 0.305 0.667 0.333 CA 1.705 F: 12 14.509 1.916 0.610 0.895 0.909 0.909 CB 1.118 G: 7 5.664 1.948 -0.215 0.683 1.000 0.667 CB 1.278 6 residues pruned to eliminate duplicates H: 7 6.517 1.855 0.073 0.542 1.000 0.667 CB 1.283 6 residues pruned to eliminate duplicates I: 6 4.627 1.926 -0.033 0.587 0.800 0.800 N 1.277 6 residues pruned to eliminate duplicates J: 11 5.122 1.677 0.510 0.284 0.600 0.300 O 1.360 K: 15 27.391 2.102 0.832 0.864 1.000 0.857 CB 1.394 L: 9 7.922 2.264 0.171 0.894 0.875 0.875 CB 0.866 8 residues pruned to eliminate duplicates M: 16 25.945 2.023 0.881 0.732 0.933 0.600 CB 1.531 17 residues pruned to eliminate duplicates N: 6 9.147 1.989 0.547 0.863 1.000 1.000 CB 0.975 O: 11 9.265 1.883 0.426 0.744 0.800 0.700 CB 1.097 11 residues pruned to eliminate duplicates P: 7 3.662 1.769 0.158 0.359 0.667 0.333 CB 1.274 Q: 8 3.788 1.887 0.352 0.503 0.714 0.286 CB 0.784 R: 11 11.744 2.185 0.368 0.473 0.800 0.700 CB 1.595 S: 6 7.007 1.809 0.274 0.646 1.000 0.600 CB 1.187 T: 6 7.926 1.882 0.592 0.295 1.000 0.400 CB 1.488 U: 7 10.700 1.891 0.316 0.724 1.000 0.833 CB 1.434 V: 8 5.871 1.757 0.265 0.868 0.857 0.714 CB 0.852 W: 8 5.161 1.924 0.154 0.322 0.714 0.429 CB 1.495 X: 15 5.711 1.839 0.353 0.391 0.714 0.286 CB 0.963 Y: 8 5.883 1.551 0.655 0.813 0.857 0.714 CB 0.770 8 residues pruned to eliminate duplicates Z: 8 3.993 1.690 -0.217 0.515 1.000 0.429 N 1.123 8 residues pruned to eliminate duplicates Z: 6 4.058 1.866 0.299 0.625 0.800 0.800 CB 0.831 Z: 15 23.805 2.006 0.820 0.864 0.929 0.786 CB 1.376 15 residues pruned to eliminate duplicates Z: 9 8.548 1.718 0.047 0.624 1.000 0.750 CA 1.495 7 residues pruned to eliminate duplicates Z: 7 4.969 1.665 0.381 0.517 0.833 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 8 12.550 1.829 0.600 0.884 1.000 0.857 CB 1.171 8 residues pruned to eliminate duplicates Z: 6 5.369 1.867 -0.016 0.816 1.000 0.800 CB 0.993 Z: 8 6.707 2.057 0.017 0.609 0.857 0.714 CB 1.275 8 residues pruned to eliminate duplicates Z: 6 10.126 1.786 0.675 0.573 1.000 0.400 CA 1.411 6 residues pruned to eliminate duplicates Z: 6 3.951 1.805 0.123 0.460 0.800 0.400 CB 1.135 Z: 18 18.109 1.982 0.808 0.805 0.824 0.647 CB 1.140 18 residues pruned to eliminate duplicates Z: 9 6.508 1.796 0.114 0.597 0.750 0.500 N 1.397 Z: 11 10.333 1.827 0.279 0.795 1.000 0.600 CB 1.080 Z: 11 7.532 2.175 0.227 0.423 0.700 0.500 CB 1.382 11 residues pruned to eliminate duplicates Z: 6 3.599 1.793 0.115 0.635 0.600 0.400 O 1.182 Z: 17 24.643 2.040 0.866 0.810 0.938 0.750 CB 1.317 16 residues pruned to eliminate duplicates Z: 15 23.173 2.063 0.795 0.814 0.857 0.571 CB 1.485 17 residues pruned to eliminate duplicates Z: 6 6.080 1.670 0.291 0.677 0.800 0.400 N 1.340 Z: 8 5.452 1.838 0.205 0.656 0.714 0.429 CA 1.126 Z: 11 10.205 1.904 0.453 0.797 0.800 0.700 CB 1.124 Z: 7 6.596 1.964 0.223 0.723 0.667 0.500 CB 1.375 7 residues pruned to eliminate duplicates Z: 10 7.566 1.844 0.133 0.463 0.889 0.556 CB 1.411 9 residues pruned to eliminate duplicates Z: 12 4.898 1.533 0.163 0.319 0.818 0.545 CB 1.235 Z: 6 6.817 1.934 0.049 0.808 1.000 0.800 CA 1.148 6 residues pruned to eliminate duplicates Z: 9 4.587 1.802 -0.128 0.660 0.750 0.500 CB 1.185 Z: 7 5.862 1.785 0.128 0.555 0.833 0.500 CB 1.353 Z: 10 9.591 1.705 0.499 0.755 0.889 0.889 O 1.121 9 residues pruned to eliminate duplicates Z: 6 3.118 1.898 -0.090 0.580 0.600 0.400 N 1.246 6 residues pruned to eliminate duplicates 6 1.431 1.846 0.394 0.735 0.800 0.600 CB 0.252 ? Z: 10 3.717 1.726 0.089 0.627 0.889 0.778 CB 0.658 Z: 10 4.254 1.695 0.303 0.302 0.889 0.556 CB 0.901 Z: 6 6.811 1.849 0.104 0.470 1.000 0.600 N 1.539 Z: 8 7.155 1.946 0.035 0.481 0.857 0.429 N 1.597 6 residues pruned to eliminate duplicates Z: 12 8.779 1.873 0.362 0.709 0.818 0.455 CB 1.049 11 residues pruned to eliminate duplicates Z: 11 3.560 1.819 0.312 0.222 0.600 0.400 CB 1.089 10 residues pruned to eliminate duplicates Z: 8 3.699 1.735 0.181 0.692 0.857 0.714 CB 0.668 Z: 7 17.069 2.002 0.655 0.835 1.000 0.833 CA 1.575 Z: 8 7.341 1.894 0.341 0.573 0.857 0.571 CB 1.187 9 residues pruned to eliminate duplicates Z: 10 11.780 1.911 0.696 0.794 1.000 0.556 CB 0.936 11 residues pruned to eliminate duplicates Z: 10 8.800 1.669 0.064 0.647 1.000 0.889 N 1.440 10 residues pruned to eliminate duplicates Z: 8 5.929 2.032 -0.225 0.565 0.857 0.286 CB 1.559 8 residues pruned to eliminate duplicates Z: 10 4.963 1.533 0.445 0.311 0.778 0.222 O 1.184 Z: 8 10.322 1.816 0.311 0.878 1.000 1.000 CB 1.189 Z: 8 4.244 1.748 0.049 0.456 0.857 0.429 C 1.067 Z: 8 6.083 1.609 0.207 0.676 0.857 0.429 CA 1.174 8 residues pruned to eliminate duplicates Z: 12 14.507 2.072 0.480 0.876 1.000 0.818 CB 1.037 12 residues pruned to eliminate duplicates Z: 17 27.923 1.995 0.860 0.878 1.000 0.688 CB 1.366 15 residues pruned to eliminate duplicates Z: 6 3.253 1.795 0.054 0.451 0.800 0.800 CA 1.010 6 residues pruned to eliminate duplicates Z: 6 6.818 2.340 0.418 0.589 1.000 0.600 CB 0.844 7 residues pruned to eliminate duplicates Z: 7 8.302 1.930 0.149 0.843 0.833 0.833 CA 1.365 7 residues pruned to eliminate duplicates Z: 12 14.606 1.967 0.398 0.529 1.000 0.818 CB 1.556 12 residues pruned to eliminate duplicates Z: 9 6.589 1.739 0.328 0.598 0.750 0.375 CB 1.224 9 residues pruned to eliminate duplicates Z: 6 5.277 1.842 -0.117 0.675 1.000 0.800 CB 1.236 Z: 9 6.023 1.552 0.327 0.622 0.750 0.625 O 1.229 8 residues pruned to eliminate duplicates Z: 8 9.056 2.172 0.761 0.817 0.857 0.714 CB 0.793 9 residues pruned to eliminate duplicates Z: 7 3.463 1.494 0.641 0.604 0.667 0.500 CB 0.783 Z: 6 4.976 1.745 0.422 0.589 1.000 1.000 CB 0.823 5 residues pruned to eliminate duplicates Z: 6 3.195 1.758 0.699 0.637 0.800 0.600 CB 0.526 4 residues pruned to eliminate duplicates Z: 9 5.292 1.820 0.105 0.351 0.750 0.375 CB 1.458 Z: 12 7.635 1.520 0.728 0.879 1.000 0.909 CB 0.635 Z: 6 6.439 1.845 0.496 0.699 0.800 0.600 CB 1.087 4 residues pruned to eliminate duplicates Z: 14 4.661 1.704 0.155 0.284 0.769 0.231 CB 1.089 14 residues pruned to eliminate duplicates Z: 13 22.957 2.074 0.775 0.775 0.917 0.750 CA 1.540 13 residues pruned to eliminate duplicates Z: 14 14.259 1.941 0.413 0.466 1.000 0.385 CB 1.493 12 residues pruned to eliminate duplicates Z: 7 2.560 1.800 -0.278 0.494 0.833 0.667 N 0.971 Z: 7 3.788 1.433 0.772 0.473 0.833 0.500 CA 0.751 Z: 8 6.217 1.685 0.584 0.494 1.000 0.429 CB 0.886 Z: 9 4.318 1.835 0.074 0.497 0.750 0.625 CB 1.036 10 residues pruned to eliminate duplicates Z: 6 4.047 1.584 0.894 0.320 0.800 0.400 CB 0.919 Z: 11 7.068 1.691 0.174 0.599 0.900 0.600 N 1.138 8 1.729 1.888 -0.045 0.398 0.857 0.429 CB 0.471 ? Z: 12 4.671 1.622 0.570 0.468 0.727 0.455 CB 0.786 Z: 6 4.238 1.744 0.434 0.551 0.600 0.600 CB 1.202 6 0.738 0.970 0.305 0.426 0.600 0.600 N 0.469 ? Z: 7 5.975 1.743 0.514 0.591 0.833 0.333 CB 1.017 Z: 6 4.470 1.797 0.140 0.374 1.000 0.600 N 1.116 Z: 9 11.801 1.929 0.467 0.735 1.000 0.750 CB 1.194 8 residues pruned to eliminate duplicates Z: 8 5.246 1.500 0.522 0.516 1.000 0.571 CB 0.854 Z: 7 4.133 1.895 0.059 0.695 0.833 0.333 CB 0.844 Z: 6 2.751 1.576 -0.121 0.486 0.800 0.600 CB 1.126 Z: 9 3.059 1.696 0.580 0.248 0.625 0.375 CB 0.863 6 0.993 1.276 0.092 0.100 0.800 0.400 CB 0.664 ? Z: 9 3.531 1.505 0.628 0.363 0.875 0.375 CB 0.675 Z: 8 6.364 1.770 0.413 0.584 0.857 0.857 CB 1.035 5 residues pruned to eliminate duplicates Z: 8 3.264 1.408 0.288 0.372 1.000 0.571 C 0.780 Z: 10 4.450 1.740 0.100 0.446 0.667 0.444 CB 1.229 7 1.984 1.371 0.068 0.272 0.833 0.667 CB 0.860 ? Z: 10 3.660 1.488 0.683 0.263 0.556 0.333 CA 1.149 Z: 6 6.878 1.703 0.513 0.459 1.000 0.600 N 1.245 Z: 8 7.165 1.808 -0.041 0.823 1.000 0.857 CB 1.181 8 residues pruned to eliminate duplicates Z: 6 3.056 1.989 0.242 0.574 0.600 0.400 CB 0.859 Z: 6 3.550 1.640 0.091 0.365 0.800 0.400 CB 1.282 Z: 10 12.169 1.858 0.536 0.855 1.000 0.778 CB 1.049 10 residues pruned to eliminate duplicates Z: 7 6.839 1.541 0.456 0.821 1.000 0.667 CB 0.942 Z: 6 4.115 1.762 0.281 0.650 0.800 0.600 CB 0.886 Z: 7 7.372 1.804 0.328 0.718 0.833 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 9 6.226 1.687 0.436 0.649 0.750 0.375 CB 1.055 9 residues pruned to eliminate duplicates Z: 12 4.472 1.413 0.550 0.262 0.818 0.364 CB 0.988 Z: 8 9.186 1.762 0.351 0.768 0.857 0.714 CA 1.343 8 residues pruned to eliminate duplicates Z: 6 4.162 1.898 -0.106 0.692 0.800 0.400 O 1.150 Z: 15 6.064 1.557 0.245 0.337 0.857 0.357 CB 1.164 7 residues pruned to eliminate duplicates Z: 6 4.024 1.628 0.378 0.432 0.800 0.600 N 1.076 Z: 9 4.884 1.823 0.397 0.325 0.875 0.500 CB 0.940 10 1.982 1.471 0.022 0.404 0.667 0.333 CB 0.729 ? Z: 8 4.946 1.670 0.155 0.425 1.000 0.429 CB 1.048 8 residues pruned to eliminate duplicates Z: 7 3.308 1.792 0.047 0.245 0.833 0.500 O 1.159 Z: 8 10.386 2.134 0.239 0.800 0.857 0.714 CB 1.332 8 residues pruned to eliminate duplicates Z: 10 6.749 1.772 0.401 0.682 0.778 0.556 CB 0.986 10 residues pruned to eliminate duplicates Z: 7 12.472 2.111 0.447 0.802 0.833 0.833 CA 1.536 8 residues pruned to eliminate duplicates Z: 12 11.523 1.710 0.692 0.741 0.909 0.636 CB 1.064 12 residues pruned to eliminate duplicates Z: 8 2.212 1.282 0.499 0.376 0.571 0.571 CB 0.868 Z: 7 6.597 1.755 0.118 0.482 1.000 0.333 CB 1.397 7 residues pruned to eliminate duplicates Z: 8 3.451 1.532 0.351 0.309 0.714 0.286 CB 1.090 Z: 10 6.323 1.683 0.280 0.520 1.000 0.556 CA 0.959 16 residues pruned to eliminate duplicates Z: 9 7.933 1.905 -0.020 0.822 1.000 0.875 CB 1.137 9 residues pruned to eliminate duplicates Z: 12 7.705 1.630 0.333 0.487 1.000 0.545 CB 1.083 9 residues pruned to eliminate duplicates Z: 7 2.195 1.258 0.516 0.319 0.667 0.500 C 0.861 Z: 15 9.552 1.821 0.360 0.546 0.786 0.571 CB 1.254 15 residues pruned to eliminate duplicates Z: 12 7.262 1.801 0.355 0.370 0.727 0.545 CB 1.418 7 residues pruned to eliminate duplicates Z: 6 2.894 1.692 0.092 0.603 1.000 0.800 CB 0.635 Z: 6 3.152 1.734 -0.043 0.274 0.800 0.400 C 1.372 15 residues pruned to eliminate duplicates Z: 8 3.035 1.621 0.219 0.313 0.571 0.429 O 1.250 Z: 9 9.005 1.778 0.303 0.520 1.000 0.625 CB 1.348 Z: 12 6.319 1.690 0.142 0.506 0.909 0.636 CB 1.080 10 residues pruned to eliminate duplicates Z: 7 4.348 1.546 0.693 0.280 0.833 0.333 CB 1.043 Z: 6 7.044 1.818 0.247 0.637 1.000 0.600 O 1.222 Z: 8 4.413 1.645 0.690 0.413 0.571 0.429 N 1.150 Z: 8 3.056 1.431 0.164 0.466 0.857 0.571 CB 0.837 Z: 8 3.858 1.628 0.618 0.265 0.571 0.286 CB 1.266 Using tripeptides from previous cycle as seeds Z: 6 6.164 1.570 0.783 0.459 0.800 0.800 O 1.283 Z: 6 7.821 1.608 0.691 0.411 1.000 1.000 O 1.412 5 residues pruned to eliminate duplicates Z: 6 3.621 1.467 0.386 0.337 0.800 0.600 CB 1.189 Z: 6 7.773 2.216 0.339 0.352 0.800 0.800 CB 1.720 6 residues pruned to eliminate duplicates Z: 12 15.784 2.180 0.471 0.542 0.909 0.636 CB 1.567 13 residues pruned to eliminate duplicates Z: 8 6.355 1.926 0.184 0.717 0.857 0.429 CB 1.009 6 residues pruned to eliminate duplicates Z: 7 4.380 1.926 0.145 0.661 0.500 0.333 CB 1.398 7 residues pruned to eliminate duplicates 6 1.436 1.655 0.349 0.578 0.800 0.800 CB 0.334 ? Z: 6 7.525 1.862 0.554 0.685 1.000 0.400 CB 0.982 6 residues pruned to eliminate duplicates Z: 7 3.444 1.944 0.348 0.313 0.500 0.167 CB 1.319 7 residues pruned to eliminate duplicates Z: 7 6.611 1.831 0.447 0.607 0.833 0.333 CB 1.103 7 residues pruned to eliminate duplicates Z: 6 7.353 1.997 0.699 0.665 0.800 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 6 10.204 1.765 0.991 0.635 0.800 0.600 O 1.429 8 residues pruned to eliminate duplicates Z: 6 2.844 1.674 0.423 0.165 0.800 0.400 CB 1.004 Z: 8 3.567 1.848 0.188 0.205 0.714 0.286 N 1.220 Z: 9 16.370 1.985 0.975 0.744 1.000 0.625 CB 1.186 10 residues pruned to eliminate duplicates Z: 9 8.639 2.033 0.299 0.821 0.875 0.750 CB 1.000 9 residues pruned to eliminate duplicates Z: 11 12.413 1.976 0.515 0.820 0.900 0.600 CB 1.104 11 residues pruned to eliminate duplicates Z: 13 8.800 1.891 0.332 0.570 0.917 0.500 CB 1.028 13 residues pruned to eliminate duplicates Z: 12 10.914 1.941 0.496 0.614 0.909 0.727 CB 1.119 12 residues pruned to eliminate duplicates Z: 11 11.402 2.022 0.462 0.641 0.800 0.700 CB 1.337 11 residues pruned to eliminate duplicates Z: 12 11.363 1.907 0.515 0.830 0.727 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 6 5.417 1.844 0.302 0.812 1.000 0.800 CB 0.769 6 residues pruned to eliminate duplicates Z: 9 4.850 1.958 0.280 0.444 0.750 0.500 CB 0.967 6 residues pruned to eliminate duplicates Z: 6 8.305 1.869 0.447 0.803 1.000 0.800 CB 1.054 Z: 15 8.126 1.835 0.345 0.421 0.714 0.571 CB 1.338 23 residues pruned to eliminate duplicates Z: 7 10.386 1.934 0.741 0.824 1.000 0.667 CB 0.951 12 residues pruned to eliminate duplicates Z: 7 8.893 1.953 1.086 0.654 1.000 0.667 CB 0.772 7 residues pruned to eliminate duplicates Z: 6 3.591 2.046 0.356 0.257 0.800 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 18 12.564 2.051 0.539 0.391 0.824 0.471 CB 1.315 26 residues pruned to eliminate duplicates Z: 6 5.453 1.868 0.187 0.460 0.800 0.400 O 1.432 Z: 9 11.116 2.026 0.308 0.477 0.875 0.625 N 1.735 15 residues pruned to eliminate duplicates Z: 12 8.168 1.861 0.032 0.467 1.000 0.455 CB 1.326 11 residues pruned to eliminate duplicates Z: 9 12.544 1.752 0.899 0.837 0.875 0.750 CB 1.140 Z: 6 7.062 1.851 0.777 0.764 1.000 0.200 CB 0.760 6 residues pruned to eliminate duplicates Z: 8 13.535 1.749 0.699 0.765 1.000 0.571 CB 1.360 15 residues pruned to eliminate duplicates Z: 10 7.903 1.704 0.290 0.795 0.889 0.444 CB 1.041 10 residues pruned to eliminate duplicates 6 1.945 1.696 0.651 0.531 0.600 0.200 N 0.502 ? Z: 8 11.136 1.732 0.898 0.682 1.000 0.286 CB 1.083 6 residues pruned to eliminate duplicates Z: 9 10.835 1.739 0.633 0.844 1.000 0.625 CB 1.004 9 residues pruned to eliminate duplicates Z: 11 5.019 1.769 0.495 0.491 0.900 0.400 CB 0.673 6 residues pruned to eliminate duplicates Z: 7 12.233 2.085 0.612 0.813 1.000 0.667 CB 1.132 11 residues pruned to eliminate duplicates Z: 8 7.807 1.917 0.499 0.752 0.857 0.571 CB 0.956 8 residues pruned to eliminate duplicates Z: 8 7.932 1.921 0.403 0.642 0.857 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 6 4.218 1.568 0.537 0.370 0.800 0.400 CA 1.125 Z: 7 4.478 1.470 0.939 0.388 1.000 0.667 N 0.722 Z: 8 14.008 2.270 0.538 0.846 1.000 0.857 CB 1.127 8 residues pruned to eliminate duplicates Z: 8 7.595 2.269 -0.216 0.869 1.000 0.714 CB 1.179 8 residues pruned to eliminate duplicates Z: 7 16.526 2.198 0.441 0.836 1.000 0.833 CB 1.594 7 residues pruned to eliminate duplicates Z: 8 14.773 2.246 0.483 0.592 0.857 0.714 CB 1.790 7 residues pruned to eliminate duplicates Z: 12 15.890 2.123 0.490 0.859 1.000 0.636 CB 1.115 12 residues pruned to eliminate duplicates Z: 13 11.880 1.999 0.560 0.849 0.750 0.750 CB 1.087 13 residues pruned to eliminate duplicates Z: 11 18.903 2.139 0.751 0.827 1.000 0.600 CB 1.203 13 residues pruned to eliminate duplicates Z: 11 17.552 2.163 0.610 0.866 0.900 0.800 CB 1.297 11 residues pruned to eliminate duplicates Z: 11 14.431 1.827 0.545 0.825 0.900 0.800 CB 1.356 13 residues pruned to eliminate duplicates Z: 11 15.917 1.839 0.685 0.804 1.000 0.700 CB 1.246 11 residues pruned to eliminate duplicates Z: 12 15.727 1.666 0.830 0.817 1.000 0.636 CB 1.181 12 residues pruned to eliminate duplicates Z: 10 11.103 1.887 0.242 0.861 0.889 0.778 CB 1.305 10 residues pruned to eliminate duplicates Z: 12 7.672 1.782 0.111 0.638 0.909 0.727 CB 1.130 12 residues pruned to eliminate duplicates Z: 12 8.415 1.769 0.192 0.655 0.909 0.727 CB 1.146 12 residues pruned to eliminate duplicates Z: 6 5.927 2.011 0.193 0.673 0.800 0.800 CB 1.178 6 residues pruned to eliminate duplicates Z: 7 4.007 1.906 0.221 0.658 0.667 0.333 CB 0.910 7 residues pruned to eliminate duplicates Z: 10 7.860 1.775 0.395 0.571 0.889 0.333 CB 1.112 16 residues pruned to eliminate duplicates Z: 8 11.474 1.748 0.574 0.798 1.000 0.571 CB 1.215 17 residues pruned to eliminate duplicates Z: 10 10.926 1.732 0.368 0.814 0.889 0.667 N 1.317 10 residues pruned to eliminate duplicates Z: 6 6.016 1.819 0.573 0.668 0.800 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 7 6.587 1.951 0.423 0.622 0.833 0.333 CB 1.036 7 residues pruned to eliminate duplicates Z: 7 6.688 1.972 0.334 0.636 0.833 0.333 CB 1.096 7 residues pruned to eliminate duplicates Z: 10 10.187 1.788 0.483 0.752 0.778 0.444 CB 1.316 10 residues pruned to eliminate duplicates Z: 6 7.931 2.203 0.307 0.825 0.800 0.400 CA 1.162 6 residues pruned to eliminate duplicates Z: 9 9.047 1.891 0.381 0.494 1.000 0.625 CA 1.232 8 residues pruned to eliminate duplicates Z: 7 8.293 1.930 0.213 0.832 1.000 0.500 CB 1.086 11 residues pruned to eliminate duplicates Z: 8 12.559 1.918 0.477 0.819 1.000 0.571 CA 1.270 11 residues pruned to eliminate duplicates Z: 8 11.373 2.061 0.266 0.852 1.000 1.000 CB 1.219 8 residues pruned to eliminate duplicates Z: 11 8.208 2.171 0.329 0.434 0.800 0.500 CB 1.205 11 residues pruned to eliminate duplicates Z: 8 4.610 2.056 0.299 0.165 0.714 0.143 CB 1.373 Z: 18 23.826 2.090 0.487 0.757 0.941 0.765 CA 1.572 18 residues pruned to eliminate duplicates Z: 20 18.849 1.922 0.469 0.772 0.895 0.632 CB 1.346 20 residues pruned to eliminate duplicates Z: 16 21.830 2.014 0.499 0.852 1.000 0.667 CB 1.381 16 residues pruned to eliminate duplicates Z: 10 14.267 1.896 0.779 0.603 0.889 0.667 CA 1.438 Z: 14 27.351 2.058 0.793 0.884 1.000 0.769 CB 1.485 14 residues pruned to eliminate duplicates Z: 16 19.768 2.101 0.457 0.700 0.933 0.467 CB 1.489 16 residues pruned to eliminate duplicates Z: 17 24.537 2.087 0.647 0.760 0.875 0.750 CB 1.618 17 residues pruned to eliminate duplicates Z: 15 18.051 2.139 0.836 0.599 0.714 0.571 CB 1.565 25 residues pruned to eliminate duplicates Z: 18 25.875 2.006 0.890 0.840 0.941 0.647 CB 1.313 18 residues pruned to eliminate duplicates Z: 14 25.465 2.194 0.764 0.749 0.923 0.692 CB 1.583 14 residues pruned to eliminate duplicates Z: 20 18.319 1.994 0.648 0.696 0.789 0.579 CB 1.355 20 residues pruned to eliminate duplicates Z: 22 23.575 1.994 0.725 0.665 0.857 0.571 CB 1.497 17 residues pruned to eliminate duplicates Z: 17 21.228 2.071 0.937 0.828 0.812 0.625 CB 1.226 17 residues pruned to eliminate duplicates Z: 7 7.110 2.030 0.389 0.546 0.833 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 10 5.474 1.997 0.197 0.472 0.556 0.111 CB 1.414 Z: 8 11.365 1.794 0.514 0.776 1.000 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 6 7.412 2.053 0.295 0.724 1.000 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 8 6.208 1.879 0.226 0.534 0.857 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 8 5.005 1.820 -0.021 0.566 0.857 0.857 N 1.161 8 residues pruned to eliminate duplicates Z: 7 8.697 2.027 0.098 0.679 0.833 0.667 N 1.623 10 residues pruned to eliminate duplicates Z: 8 7.068 1.825 0.232 0.731 0.857 0.571 CA 1.127 7 residues pruned to eliminate duplicates Z: 7 8.948 1.988 -0.011 0.826 0.833 0.667 CA 1.682 7 residues pruned to eliminate duplicates Z: 8 5.235 1.941 -0.160 0.572 0.857 0.429 CB 1.321 8 residues pruned to eliminate duplicates Z: 19 9.618 1.795 0.195 0.388 0.833 0.556 CB 1.428 17 residues pruned to eliminate duplicates Z: 6 5.077 1.817 0.270 0.706 0.600 0.600 CA 1.360 6 residues pruned to eliminate duplicates Z: 10 8.637 1.715 0.398 0.617 0.778 0.333 CB 1.383 10 residues pruned to eliminate duplicates Z: 8 7.728 1.926 0.133 0.599 1.000 0.714 CB 1.218 7 residues pruned to eliminate duplicates 217 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 9 D: 7 E: 7 F: 8 G: 11 H: 8 I: 7 J: 10 K: 11 L: 7 M: 11 N: 10 O: 8 P: 23 Q: 8 R: 20 S: 8 T: 21 U: 8 CC for partial structure against native data = 15.96 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.709, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.845, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.923, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.921, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.918, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.912, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.907, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.901, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.896, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.891, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2189 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 448 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.586 1.741 0.266 0.732 0.875 0.500 CB 1.277 B: 7 8.003 2.047 0.019 0.679 0.833 0.833 CB 1.594 C: 6 5.149 1.980 -0.335 0.862 1.000 1.000 CB 1.285 6 residues pruned to eliminate duplicates D: 7 6.378 1.933 -0.108 0.831 1.000 1.000 CB 1.134 7 residues pruned to eliminate duplicates E: 8 11.549 2.008 0.088 0.644 1.000 0.714 N 1.747 7 residues pruned to eliminate duplicates F: 9 8.303 1.753 0.430 0.398 0.875 0.250 CB 1.491 G: 13 13.987 2.025 0.566 0.459 0.833 0.583 CB 1.595 H: 9 8.560 2.104 0.514 0.563 0.625 0.625 CB 1.430 I: 8 7.183 1.930 0.364 0.534 0.857 0.429 CB 1.163 J: 8 6.857 1.756 0.126 0.593 0.857 0.571 CB 1.399 K: 6 7.983 1.867 0.203 0.789 1.000 1.000 CB 1.234 5 residues pruned to eliminate duplicates L: 9 7.842 1.850 0.279 0.767 0.750 0.625 CA 1.233 M: 11 14.289 2.023 0.407 0.799 0.800 0.700 N 1.527 N: 10 8.478 1.854 0.344 0.339 0.889 0.556 CB 1.520 10 residues pruned to eliminate duplicates O: 8 12.453 2.371 -0.047 0.672 1.000 0.714 CB 1.778 P: 12 12.711 2.171 0.210 0.457 0.909 0.455 CA 1.677 12 residues pruned to eliminate duplicates Q: 8 13.584 2.050 0.400 0.827 0.857 0.857 CB 1.573 R: 6 7.780 2.018 0.170 0.783 0.800 0.600 CB 1.437 S: 11 11.487 1.972 0.256 0.706 0.800 0.500 CB 1.520 9 residues pruned to eliminate duplicates T: 6 2.480 1.785 -0.003 0.479 0.600 0.600 CB 1.060 U: 6 7.855 2.115 -0.108 0.525 1.000 1.000 CA 1.816 V: 9 8.665 1.612 0.402 0.620 0.875 0.500 N 1.383 W: 9 13.282 1.673 0.845 0.856 0.875 0.875 CB 1.282 X: 12 7.272 1.854 0.201 0.310 0.909 0.545 CB 1.337 Y: 6 2.746 1.816 0.052 0.512 0.600 0.400 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 9.796 2.149 -0.049 0.662 1.000 1.000 CB 1.845 6 residues pruned to eliminate duplicates Z: 7 5.821 1.940 -0.057 0.457 0.833 0.667 CB 1.629 Z: 12 3.499 1.909 0.093 0.286 0.727 0.364 CB 0.885 Z: 7 6.326 1.769 -0.001 0.583 1.000 0.500 CB 1.350 Z: 7 7.260 1.927 0.170 0.615 0.833 0.667 N 1.415 Z: 6 11.702 1.858 0.763 0.748 1.000 0.800 CA 1.280 Z: 8 3.998 1.670 0.153 0.268 0.714 0.429 CA 1.431 Z: 6 4.199 1.795 0.019 0.708 0.800 0.600 CB 1.063 Z: 7 11.652 1.937 0.775 0.660 1.000 0.500 CB 1.193 Z: 9 8.883 2.007 0.185 0.560 1.000 0.500 CB 1.246 Z: 6 7.697 1.867 0.727 0.593 0.800 0.600 CB 1.221 6 residues pruned to eliminate duplicates Z: 11 15.560 1.983 0.317 0.730 1.000 0.600 CB 1.531 11 residues pruned to eliminate duplicates Z: 11 15.211 1.916 0.524 0.731 0.900 0.700 N 1.487 11 residues pruned to eliminate duplicates Z: 11 12.339 1.894 0.629 0.772 0.700 0.600 CB 1.420 11 residues pruned to eliminate duplicates Z: 6 6.429 2.138 0.268 0.617 0.600 0.600 CB 1.582 6 residues pruned to eliminate duplicates Z: 7 9.477 1.960 0.278 0.718 0.833 0.500 CB 1.521 Z: 9 10.992 1.779 0.763 0.740 1.000 0.500 CB 0.999 Z: 8 12.527 1.866 0.556 0.901 1.000 0.714 CA 1.164 7 residues pruned to eliminate duplicates Z: 8 7.103 1.873 -0.081 0.840 0.857 0.857 CB 1.358 8 residues pruned to eliminate duplicates Z: 9 10.246 2.299 -0.031 0.480 1.000 0.750 CB 1.658 9 residues pruned to eliminate duplicates Z: 6 8.645 2.126 -0.115 0.786 1.000 0.600 CB 1.599 5 residues pruned to eliminate duplicates Z: 7 8.092 1.743 0.584 0.739 0.833 0.500 CB 1.159 6 residues pruned to eliminate duplicates Z: 13 11.662 1.854 0.266 0.866 1.000 0.750 CB 1.050 Z: 7 10.804 2.086 0.241 0.837 0.833 0.667 CB 1.529 9 residues pruned to eliminate duplicates Z: 9 10.264 1.672 0.600 0.805 0.875 0.625 CB 1.188 Z: 6 6.951 1.848 0.064 0.562 1.000 0.400 CB 1.488 4 residues pruned to eliminate duplicates Z: 12 9.407 2.238 0.098 0.405 0.727 0.545 CB 1.754 12 residues pruned to eliminate duplicates Z: 11 5.787 1.973 0.321 0.241 0.700 0.500 CB 1.353 11 residues pruned to eliminate duplicates Z: 9 4.845 1.822 -0.261 0.522 0.875 0.750 CB 1.423 Z: 6 3.971 1.692 0.026 0.509 1.000 1.000 CB 1.013 Z: 6 4.379 1.986 0.448 0.330 0.600 0.600 CB 1.367 Z: 17 10.604 1.910 0.483 0.457 0.750 0.438 CB 1.305 8 residues pruned to eliminate duplicates Z: 6 7.805 2.088 0.457 0.479 0.800 0.600 O 1.464 3 residues pruned to eliminate duplicates Z: 12 4.267 1.902 0.080 0.323 0.909 0.455 CB 0.837 12 residues pruned to eliminate duplicates Z: 6 6.506 1.859 0.245 0.558 0.800 0.200 O 1.486 6 residues pruned to eliminate duplicates Z: 9 12.419 1.852 0.475 0.707 1.000 0.750 CB 1.332 10 residues pruned to eliminate duplicates Z: 7 5.254 1.945 0.616 0.831 1.000 1.000 CB 0.513 Z: 10 10.300 2.015 0.311 0.553 0.889 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 8 4.405 1.655 0.185 0.432 0.857 0.571 CB 1.062 Z: 15 8.214 1.825 0.393 0.823 1.000 0.714 CB 0.653 12 residues pruned to eliminate duplicates Z: 10 9.494 1.719 0.849 0.693 0.778 0.667 CB 1.073 9 residues pruned to eliminate duplicates Z: 10 7.992 1.721 0.470 0.779 0.667 0.444 CB 1.235 10 residues pruned to eliminate duplicates Z: 6 4.763 2.109 0.000 0.681 0.600 0.400 CA 1.425 6 residues pruned to eliminate duplicates Z: 6 2.055 1.690 0.049 0.210 0.800 0.400 N 0.912 Z: 10 10.184 1.710 0.628 0.708 0.889 0.667 CB 1.136 10 residues pruned to eliminate duplicates Z: 7 4.245 1.888 0.158 0.375 0.667 0.500 O 1.358 7 residues pruned to eliminate duplicates Z: 10 12.584 1.732 0.408 0.805 1.000 0.444 CB 1.319 Z: 16 11.842 1.984 0.431 0.509 0.867 0.400 CB 1.232 31 residues pruned to eliminate duplicates Z: 11 11.731 1.943 0.472 0.850 0.900 0.700 CB 1.068 Z: 12 12.038 1.799 1.190 0.714 0.818 0.636 CB 0.927 11 residues pruned to eliminate duplicates Z: 6 5.279 1.767 0.172 0.606 0.800 0.400 C 1.288 Z: 6 8.757 1.679 0.880 0.724 1.000 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 6 2.438 1.587 0.248 0.204 1.000 0.400 CB 0.782 Z: 8 5.769 1.640 0.180 0.604 0.857 0.571 N 1.190 8 residues pruned to eliminate duplicates Z: 10 4.791 1.585 0.417 0.518 0.778 0.667 CB 0.898 Z: 6 5.849 2.110 0.119 0.500 1.000 0.600 CB 1.108 Z: 6 6.334 1.859 0.294 0.399 0.800 0.400 CB 1.637 Z: 13 5.562 1.751 0.477 0.400 0.833 0.333 CB 0.828 6 residues pruned to eliminate duplicates Z: 8 7.180 1.763 0.392 0.746 0.857 0.571 CB 1.036 8 residues pruned to eliminate duplicates Z: 6 3.348 1.708 0.576 0.490 0.600 0.400 C 0.937 Z: 8 7.812 1.858 1.121 0.765 0.714 0.429 CB 0.829 6 residues pruned to eliminate duplicates Z: 8 6.071 1.918 0.124 0.532 0.714 0.571 N 1.444 8 residues pruned to eliminate duplicates Z: 9 7.710 1.721 0.432 0.604 0.875 0.750 CB 1.144 9 residues pruned to eliminate duplicates Z: 7 4.213 1.723 0.700 0.829 0.833 0.500 CB 0.530 4 residues pruned to eliminate duplicates Z: 6 12.114 1.868 0.981 0.791 1.000 0.600 CB 1.134 6 residues pruned to eliminate duplicates Z: 8 4.000 1.659 0.107 0.287 0.857 0.286 N 1.221 Z: 7 5.352 1.622 0.374 0.795 0.833 0.833 CB 0.909 7 residues pruned to eliminate duplicates Z: 11 10.132 1.950 0.429 0.870 1.000 0.800 CB 0.839 11 residues pruned to eliminate duplicates Z: 8 5.662 1.525 0.443 0.469 0.857 0.571 N 1.171 Z: 14 10.808 1.911 0.125 0.746 1.000 0.769 CB 1.119 15 residues pruned to eliminate duplicates Z: 7 10.855 1.753 0.865 0.687 0.833 0.667 CB 1.370 Z: 11 11.775 2.015 0.418 0.629 0.800 0.300 N 1.442 11 residues pruned to eliminate duplicates Z: 7 11.261 2.001 0.757 0.690 1.000 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 8 4.565 1.523 0.551 0.376 0.857 0.571 CB 0.972 Z: 8 7.652 2.073 -0.139 0.621 0.857 0.857 CB 1.687 8 residues pruned to eliminate duplicates Z: 7 5.823 1.787 0.344 0.561 0.833 0.500 CB 1.119 6 residues pruned to eliminate duplicates Z: 6 2.995 1.605 0.047 0.363 0.800 0.600 CB 1.155 Z: 8 7.187 2.051 0.244 0.742 1.000 0.857 CB 0.858 8 residues pruned to eliminate duplicates Z: 18 26.628 1.971 0.876 0.838 0.941 0.765 CB 1.386 23 residues pruned to eliminate duplicates Z: 9 2.856 1.398 0.187 0.283 0.875 0.500 CB 0.888 9 residues pruned to eliminate duplicates Z: 6 2.316 1.291 0.059 0.294 1.000 0.600 CB 0.954 Z: 10 9.038 2.181 -0.115 0.619 1.000 0.667 CB 1.395 8 residues pruned to eliminate duplicates Z: 8 3.306 1.825 0.574 0.713 0.571 0.429 CB 0.628 8 residues pruned to eliminate duplicates 7 1.990 1.548 -0.114 0.489 0.667 0.333 CB 0.898 ? Z: 8 7.615 2.139 0.140 0.820 0.857 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 10 7.572 1.705 0.162 0.676 0.889 0.667 CB 1.218 8 residues pruned to eliminate duplicates Z: 7 5.915 1.969 -0.003 0.643 0.667 0.667 CB 1.615 Z: 9 3.278 1.563 0.516 0.183 0.875 0.375 CB 0.818 Z: 13 3.134 1.611 0.343 0.404 0.667 0.167 N 0.693 Z: 8 4.480 1.750 0.235 0.715 0.714 0.571 CB 0.903 8 residues pruned to eliminate duplicates Z: 8 11.167 1.930 0.605 0.866 0.857 0.857 CB 1.164 8 residues pruned to eliminate duplicates Z: 10 4.639 1.492 0.217 0.536 0.889 0.556 CB 0.925 Z: 14 10.030 1.879 0.309 0.442 0.923 0.615 CB 1.302 7 residues pruned to eliminate duplicates Z: 8 2.850 1.615 0.188 0.536 0.571 0.429 N 0.948 8 residues pruned to eliminate duplicates Z: 22 11.241 1.807 0.325 0.420 0.810 0.571 CB 1.374 25 residues pruned to eliminate duplicates Z: 7 7.760 1.728 0.387 0.700 0.833 0.333 N 1.321 Z: 13 5.998 1.796 0.053 0.324 0.833 0.500 CB 1.333 13 residues pruned to eliminate duplicates Z: 6 5.591 1.313 0.523 0.645 1.000 0.800 C 1.092 Z: 15 8.670 1.797 0.397 0.829 0.857 0.786 CB 0.811 15 residues pruned to eliminate duplicates Z: 8 3.279 1.577 0.456 0.360 0.571 0.429 N 1.098 Z: 11 10.022 1.845 0.430 0.666 0.900 0.600 CB 1.145 11 residues pruned to eliminate duplicates Z: 12 9.646 1.983 0.325 0.577 1.000 0.455 CB 1.027 11 residues pruned to eliminate duplicates Z: 6 2.129 2.020 0.408 0.860 1.000 1.000 CB 0.246 6 residues pruned to eliminate duplicates Z: 7 3.682 2.119 0.194 0.530 0.833 0.500 CB 0.692 8 residues pruned to eliminate duplicates Z: 15 6.612 1.784 0.436 0.407 0.714 0.500 CB 1.065 Z: 17 23.332 2.066 0.528 0.843 0.938 0.875 CB 1.466 17 residues pruned to eliminate duplicates Z: 9 8.378 1.523 1.082 0.679 0.875 0.375 N 0.906 9 residues pruned to eliminate duplicates Z: 10 2.509 1.609 0.301 0.328 0.444 0.333 CB 1.085 Z: 8 4.506 1.946 -0.239 0.533 0.857 0.714 CB 1.298 Z: 11 6.980 2.061 -0.259 0.498 0.900 0.600 CB 1.611 Z: 9 3.987 1.535 0.188 0.467 0.875 0.500 CB 0.914 Z: 8 4.824 1.661 0.232 0.705 0.714 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 17 21.353 2.018 0.480 0.865 0.938 0.625 CB 1.398 17 residues pruned to eliminate duplicates Z: 6 2.295 1.559 0.127 0.325 1.000 0.400 CB 0.708 Z: 10 4.773 1.923 0.476 0.409 0.778 0.444 CB 0.793 Z: 7 8.703 1.708 0.785 0.854 1.000 0.667 CB 0.861 7 residues pruned to eliminate duplicates Z: 8 3.828 2.014 -0.277 0.727 0.857 0.714 CB 0.944 8 residues pruned to eliminate duplicates Z: 8 4.371 1.809 0.576 0.507 0.857 0.429 CB 0.671 Z: 8 14.546 2.028 0.824 0.788 1.000 0.571 CB 1.154 9 residues pruned to eliminate duplicates Z: 6 3.571 1.527 0.245 0.350 0.800 0.600 CA 1.236 Z: 11 2.918 1.622 0.157 0.237 0.800 0.600 CB 0.834 11 residues pruned to eliminate duplicates Z: 7 8.891 1.978 0.117 0.572 1.000 0.667 CB 1.532 14 residues pruned to eliminate duplicates Z: 8 2.951 1.693 0.372 0.464 0.714 0.571 CB 0.698 7 residues pruned to eliminate duplicates Z: 15 13.257 1.813 0.716 0.760 0.786 0.500 CB 1.150 15 residues pruned to eliminate duplicates Z: 7 5.751 1.558 0.818 0.505 0.667 0.333 CB 1.237 Z: 9 4.728 1.718 -0.083 0.750 0.875 0.500 CB 0.970 9 residues pruned to eliminate duplicates Z: 6 6.812 1.870 0.567 0.688 0.800 0.400 CB 1.094 6 residues pruned to eliminate duplicates 8 1.621 1.383 0.469 0.243 0.429 0.286 N 0.947 ? Z: 6 4.737 1.894 0.297 0.283 0.800 0.600 C 1.377 Z: 6 3.250 1.503 0.417 0.292 0.800 0.600 CB 1.077 Z: 8 17.787 1.859 0.977 0.841 0.857 0.714 O 1.591 8 residues pruned to eliminate duplicates Z: 11 8.698 1.600 0.520 0.428 0.900 0.500 N 1.354 11 residues pruned to eliminate duplicates Z: 7 3.278 1.345 0.747 0.440 0.667 0.333 CB 0.909 Z: 9 2.290 1.764 -0.072 0.290 0.625 0.500 CB 1.003 Z: 13 5.643 1.416 0.410 0.283 0.917 0.333 N 1.136 Z: 11 3.068 1.407 0.406 0.355 0.500 0.200 N 1.147 Z: 11 7.948 2.104 0.508 0.481 0.600 0.400 CB 1.347 11 residues pruned to eliminate duplicates Z: 7 4.294 1.890 0.362 0.332 0.833 0.500 CB 0.983 7 residues pruned to eliminate duplicates Z: 10 6.367 1.767 0.415 0.695 0.778 0.444 CB 0.913 10 residues pruned to eliminate duplicates Z: 9 3.647 1.685 0.588 0.283 0.625 0.250 CB 0.985 Z: 11 6.279 1.946 -0.248 0.871 0.900 0.700 CB 1.099 18 residues pruned to eliminate duplicates Z: 6 4.809 1.677 0.358 0.540 1.000 0.600 CB 0.908 Z: 9 4.672 1.785 0.176 0.473 0.875 0.750 CB 0.924 Z: 6 3.676 1.693 -0.003 0.524 0.800 0.800 N 1.189 Z: 6 7.039 1.909 0.237 0.604 1.000 0.200 CA 1.208 7 residues pruned to eliminate duplicates Z: 8 8.647 1.724 0.640 0.839 0.857 0.714 CB 1.007 8 residues pruned to eliminate duplicates Z: 8 3.451 1.662 0.481 0.400 0.857 0.429 CB 0.687 Z: 6 4.074 1.557 0.263 0.429 1.000 0.600 N 0.997 6 residues pruned to eliminate duplicates Z: 6 7.112 1.925 0.292 0.414 0.800 0.400 CB 1.750 Using tripeptides from previous cycle as seeds Z: 6 5.653 1.641 0.283 0.441 1.000 0.600 N 1.276 Z: 6 4.466 1.729 0.304 0.286 0.800 0.000 CB 1.408 6 residues pruned to eliminate duplicates Z: 10 7.994 1.954 0.284 0.491 0.778 0.222 CB 1.378 20 residues pruned to eliminate duplicates Z: 10 8.912 1.923 0.380 0.517 0.778 0.222 N 1.415 20 residues pruned to eliminate duplicates Z: 16 6.539 1.870 0.243 0.388 0.800 0.333 CB 1.022 16 residues pruned to eliminate duplicates Z: 14 8.398 1.926 0.234 0.480 0.923 0.462 CB 1.084 14 residues pruned to eliminate duplicates Z: 8 9.561 2.202 0.129 0.386 0.857 0.571 CB 1.914 8 residues pruned to eliminate duplicates Z: 12 6.226 2.141 0.168 0.316 0.636 0.455 CB 1.447 12 residues pruned to eliminate duplicates Z: 12 9.712 2.135 0.418 0.259 0.727 0.455 CB 1.752 12 residues pruned to eliminate duplicates Z: 12 8.774 2.153 0.386 0.259 0.727 0.364 CB 1.606 24 residues pruned to eliminate duplicates Z: 6 4.679 1.723 0.399 0.432 1.000 0.600 N 0.931 6 residues pruned to eliminate duplicates Z: 11 9.785 2.041 0.329 0.418 0.800 0.500 CB 1.553 11 residues pruned to eliminate duplicates Z: 15 9.262 1.930 0.374 0.346 0.714 0.429 CB 1.546 15 residues pruned to eliminate duplicates Z: 11 14.041 2.183 0.480 0.428 0.800 0.800 CB 1.852 11 residues pruned to eliminate duplicates Z: 13 6.963 2.067 0.156 0.368 0.667 0.250 CB 1.454 12 residues pruned to eliminate duplicates Z: 7 10.343 2.022 0.440 0.699 0.833 0.500 O 1.451 7 residues pruned to eliminate duplicates Z: 11 8.143 1.913 0.044 0.788 0.900 0.800 CB 1.112 9 residues pruned to eliminate duplicates Z: 9 7.358 2.003 -0.018 0.829 1.000 0.625 CB 0.995 11 residues pruned to eliminate duplicates Z: 8 10.055 2.129 0.322 0.702 1.000 0.429 CB 1.124 8 residues pruned to eliminate duplicates Z: 11 7.675 1.928 0.115 0.573 0.900 0.400 CB 1.170 11 residues pruned to eliminate duplicates Z: 9 9.283 2.113 0.375 0.640 1.000 0.375 CB 0.991 9 residues pruned to eliminate duplicates Z: 6 10.173 2.048 0.762 0.632 1.000 0.600 CB 1.114 5 residues pruned to eliminate duplicates Z: 6 8.359 1.850 0.729 0.821 1.000 0.800 CB 0.884 6 residues pruned to eliminate duplicates Z: 8 6.689 1.869 0.353 0.561 0.714 0.286 CB 1.320 8 residues pruned to eliminate duplicates Z: 6 5.516 1.929 0.259 0.804 1.000 0.800 CB 0.778 6 residues pruned to eliminate duplicates Z: 7 6.751 1.806 0.596 0.534 0.667 0.333 CB 1.387 7 residues pruned to eliminate duplicates Z: 9 4.760 1.978 0.222 0.607 0.750 0.500 CB 0.839 9 residues pruned to eliminate duplicates Z: 12 10.812 1.952 0.498 0.748 1.000 0.636 CB 0.893 12 residues pruned to eliminate duplicates Z: 16 8.484 1.916 0.508 0.633 0.867 0.400 CB 0.772 16 residues pruned to eliminate duplicates Z: 12 10.106 2.002 0.269 0.869 1.000 0.727 CB 0.876 12 residues pruned to eliminate duplicates Z: 26 10.345 1.850 0.358 0.532 0.840 0.480 CB 0.950 25 residues pruned to eliminate duplicates Z: 11 11.181 1.948 0.362 0.724 1.000 0.600 CB 1.088 11 residues pruned to eliminate duplicates Z: 22 7.933 1.855 0.335 0.466 0.810 0.619 CB 0.894 22 residues pruned to eliminate duplicates Z: 16 8.118 1.864 0.251 0.578 0.867 0.600 CB 0.962 16 residues pruned to eliminate duplicates Z: 9 15.726 1.961 0.781 0.733 1.000 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 10 12.292 1.800 0.801 0.826 0.889 0.444 CB 1.072 9 residues pruned to eliminate duplicates Z: 8 10.985 1.919 0.551 0.830 0.857 0.571 CB 1.223 8 residues pruned to eliminate duplicates Z: 10 11.629 1.978 0.479 0.493 0.889 0.444 N 1.501 10 residues pruned to eliminate duplicates Z: 9 14.356 2.051 0.614 0.610 1.000 0.500 CB 1.381 9 residues pruned to eliminate duplicates Z: 9 10.955 2.033 0.473 0.614 0.875 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 10 9.743 2.062 0.509 0.530 0.778 0.222 CB 1.302 10 residues pruned to eliminate duplicates Z: 10 8.640 2.107 0.323 0.536 0.778 0.222 CB 1.283 10 residues pruned to eliminate duplicates Z: 7 9.431 1.852 0.492 0.683 0.833 0.500 CB 1.414 7 residues pruned to eliminate duplicates Z: 8 10.726 1.868 0.306 0.800 1.000 0.571 CB 1.279 9 residues pruned to eliminate duplicates Z: 7 15.296 1.776 0.713 0.773 1.000 0.500 CA 1.612 5 residues pruned to eliminate duplicates Z: 7 8.504 1.784 0.369 0.758 0.833 0.667 CB 1.356 7 residues pruned to eliminate duplicates Z: 7 6.551 1.936 0.287 0.610 0.667 0.333 N 1.451 7 residues pruned to eliminate duplicates Z: 11 6.241 2.024 0.319 0.247 0.800 0.400 CB 1.236 11 residues pruned to eliminate duplicates Z: 14 8.430 1.874 0.614 0.336 0.692 0.385 CB 1.336 14 residues pruned to eliminate duplicates Z: 8 13.330 2.113 0.774 0.708 0.714 0.571 N 1.557 8 residues pruned to eliminate duplicates Z: 7 9.755 2.055 0.425 0.621 0.833 0.333 CB 1.456 7 residues pruned to eliminate duplicates Z: 16 11.762 1.946 0.475 0.593 0.867 0.467 CB 1.117 7 residues pruned to eliminate duplicates Z: 11 11.848 1.739 0.604 0.805 0.900 0.500 CA 1.143 11 residues pruned to eliminate duplicates Z: 11 9.050 2.025 0.216 0.718 0.800 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 6 3.862 2.223 0.010 0.271 0.800 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 11 9.487 2.090 0.460 0.546 1.000 0.600 CB 0.940 11 residues pruned to eliminate duplicates Z: 7 3.883 1.553 0.459 0.226 0.833 0.667 CA 1.156 7 residues pruned to eliminate duplicates Z: 12 13.856 2.041 0.651 0.521 0.818 0.455 CB 1.485 12 residues pruned to eliminate duplicates Z: 6 5.193 1.606 0.324 0.864 1.000 0.800 CB 0.801 Z: 11 11.313 1.612 0.572 0.873 0.800 0.700 N 1.286 6 residues pruned to eliminate duplicates Z: 9 9.265 1.586 0.811 0.802 0.875 0.750 N 1.001 Z: 6 13.714 2.047 0.455 0.840 1.000 0.800 CB 1.537 16 residues pruned to eliminate duplicates Z: 8 10.069 1.634 0.454 0.875 1.000 1.000 CB 1.165 7 residues pruned to eliminate duplicates Z: 8 9.946 1.859 0.635 0.766 0.857 0.571 CB 1.139 9 residues pruned to eliminate duplicates Z: 7 14.372 1.939 0.638 0.868 1.000 0.833 CB 1.350 7 residues pruned to eliminate duplicates Z: 16 8.674 1.918 0.325 0.450 0.733 0.533 CB 1.265 16 residues pruned to eliminate duplicates Z: 13 12.253 2.065 0.262 0.538 0.917 0.500 CB 1.426 13 residues pruned to eliminate duplicates Z: 15 9.441 1.857 0.581 0.484 0.857 0.429 CB 1.019 15 residues pruned to eliminate duplicates Z: 12 11.140 2.078 0.500 0.410 0.909 0.273 CB 1.303 12 residues pruned to eliminate duplicates Z: 10 5.938 2.157 0.370 0.191 0.667 0.222 CB 1.455 10 residues pruned to eliminate duplicates Z: 13 8.113 1.920 0.577 0.246 0.750 0.250 N 1.383 13 residues pruned to eliminate duplicates Z: 10 6.883 2.207 0.339 0.257 0.778 0.444 CB 1.319 10 residues pruned to eliminate duplicates Z: 15 8.486 1.935 0.381 0.270 0.786 0.429 CB 1.403 15 residues pruned to eliminate duplicates Z: 10 7.809 2.154 0.607 0.325 0.667 0.222 CB 1.366 10 residues pruned to eliminate duplicates Z: 10 6.948 2.102 0.515 0.361 0.778 0.222 CB 1.086 10 residues pruned to eliminate duplicates Z: 11 8.825 2.123 0.507 0.301 0.800 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 12 9.863 2.033 0.609 0.331 0.818 0.364 CB 1.337 12 residues pruned to eliminate duplicates Z: 7 3.980 1.868 0.619 0.486 0.833 0.333 CB 0.654 Z: 9 5.017 1.498 0.302 0.606 0.750 0.375 CB 1.096 9 residues pruned to eliminate duplicates Z: 12 13.706 1.880 0.360 0.680 1.000 0.455 CA 1.369 12 residues pruned to eliminate duplicates Z: 9 10.951 1.798 0.355 0.850 0.875 0.750 CB 1.346 9 residues pruned to eliminate duplicates Z: 9 12.196 1.888 0.529 0.699 1.000 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 11 10.070 1.908 0.588 0.666 0.800 0.500 CB 1.127 11 residues pruned to eliminate duplicates Z: 9 7.784 1.790 0.092 0.720 1.000 1.000 CB 1.154 9 residues pruned to eliminate duplicates Z: 11 4.612 1.686 0.467 0.142 0.700 0.100 N 1.313 Z: 10 10.360 1.849 0.521 0.603 0.778 0.111 CB 1.431 10 residues pruned to eliminate duplicates Z: 9 2.963 1.873 0.041 0.297 0.625 0.125 CB 1.079 6 residues pruned to eliminate duplicates Z: 9 11.949 2.155 0.557 0.669 0.750 0.500 CB 1.436 12 residues pruned to eliminate duplicates Z: 8 13.059 2.089 0.493 0.655 0.714 0.429 N 1.919 8 residues pruned to eliminate duplicates Z: 18 16.081 1.938 0.177 0.812 0.941 0.706 CB 1.385 17 residues pruned to eliminate duplicates Z: 10 12.663 2.049 0.622 0.686 0.889 0.556 CB 1.205 10 residues pruned to eliminate duplicates Z: 14 22.562 2.064 0.706 0.633 1.000 0.462 CB 1.569 14 residues pruned to eliminate duplicates Z: 18 13.881 1.927 0.334 0.563 0.941 0.471 CB 1.309 16 residues pruned to eliminate duplicates Z: 17 19.987 1.995 1.032 0.763 0.812 0.625 CB 1.201 17 residues pruned to eliminate duplicates Z: 12 17.070 2.100 0.441 0.813 0.909 0.636 CB 1.425 15 residues pruned to eliminate duplicates Z: 11 13.641 1.835 0.895 0.872 1.000 1.000 CB 0.904 11 residues pruned to eliminate duplicates Z: 9 10.141 1.880 0.996 0.684 0.875 0.500 CB 0.922 9 residues pruned to eliminate duplicates Z: 18 27.617 2.058 0.685 0.817 0.941 0.824 CB 1.558 18 residues pruned to eliminate duplicates Z: 14 12.878 1.804 0.721 0.622 0.846 0.538 CB 1.212 13 residues pruned to eliminate duplicates Z: 18 20.617 2.008 0.395 0.841 1.000 0.765 CB 1.330 18 residues pruned to eliminate duplicates Z: 16 8.949 1.857 0.633 0.513 0.733 0.333 CB 1.026 16 residues pruned to eliminate duplicates Z: 15 4.737 1.674 0.455 0.331 0.571 0.143 CB 1.094 15 residues pruned to eliminate duplicates Z: 9 6.659 1.824 0.547 0.533 0.875 0.250 CB 0.923 15 residues pruned to eliminate duplicates Z: 12 10.255 1.780 0.767 0.404 0.909 0.364 CB 1.196 11 residues pruned to eliminate duplicates Z: 10 10.608 1.654 0.823 0.700 1.000 0.556 CB 0.977 10 residues pruned to eliminate duplicates Z: 6 3.987 1.776 0.870 0.706 1.000 0.400 CB 0.445 6 residues pruned to eliminate duplicates Z: 13 12.016 1.929 0.367 0.514 0.833 0.667 CB 1.556 22 residues pruned to eliminate duplicates Z: 9 15.327 1.945 0.549 0.756 1.000 0.625 CB 1.433 9 residues pruned to eliminate duplicates Z: 22 11.318 1.939 0.311 0.496 0.810 0.524 CB 1.206 20 residues pruned to eliminate duplicates Z: 10 11.410 1.789 0.534 0.819 1.000 0.556 CB 1.051 10 residues pruned to eliminate duplicates Z: 12 5.456 1.860 0.182 0.344 0.727 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 17 7.448 1.970 0.078 0.356 0.688 0.500 CB 1.490 17 residues pruned to eliminate duplicates Z: 7 2.063 1.801 -0.344 0.294 0.833 0.333 CB 1.079 7 residues pruned to eliminate duplicates Z: 13 7.062 1.932 0.078 0.406 0.750 0.500 CB 1.440 13 residues pruned to eliminate duplicates Z: 8 3.006 1.796 -0.154 0.187 1.000 0.429 CB 1.088 8 residues pruned to eliminate duplicates Z: 10 5.666 1.946 0.512 0.408 0.556 0.333 CB 1.273 10 residues pruned to eliminate duplicates Z: 13 7.767 1.791 0.260 0.487 0.917 0.583 CB 1.098 13 residues pruned to eliminate duplicates Z: 7 6.173 2.098 0.300 0.535 0.833 0.667 CB 1.071 7 residues pruned to eliminate duplicates Z: 17 9.641 1.876 0.189 0.458 0.875 0.375 CB 1.289 17 residues pruned to eliminate duplicates Z: 11 6.550 1.931 0.241 0.403 0.900 0.400 CB 1.063 11 residues pruned to eliminate duplicates Z: 11 10.224 1.923 0.375 0.510 0.900 0.600 CB 1.346 11 residues pruned to eliminate duplicates Z: 9 11.597 2.361 -0.012 0.555 1.000 0.875 CB 1.665 10 residues pruned to eliminate duplicates Z: 6 6.872 1.816 0.247 0.431 1.000 0.600 CA 1.458 6 residues pruned to eliminate duplicates Z: 8 12.991 2.368 0.018 0.655 1.000 0.857 CB 1.764 8 residues pruned to eliminate duplicates Z: 7 13.140 2.527 -0.025 0.730 1.000 0.833 CB 1.770 7 residues pruned to eliminate duplicates 225 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 13 D: 8 E: 8 F: 8 G: 13 H: 10 I: 11 J: 16 K: 9 L: 10 M: 26 N: 19 O: 9 P: 22 Q: 9 R: 17 CC for partial structure against native data = 16.70 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.820, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.899, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.897, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.897, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.892, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.888, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.883, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.877, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.872, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2140 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 428 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.550 2.338 -0.039 0.775 1.000 0.800 CB 1.646 B: 8 3.894 1.679 0.146 0.327 0.714 0.429 CB 1.296 C: 6 3.424 1.716 0.354 0.540 0.800 0.400 CB 0.792 D: 9 17.049 1.921 0.803 0.809 1.000 0.750 CB 1.329 E: 9 11.037 1.844 0.585 0.752 0.875 0.625 CB 1.218 7 residues pruned to eliminate duplicates F: 9 9.522 1.653 0.669 0.783 1.000 0.750 CB 0.951 G: 10 13.081 2.084 0.286 0.801 0.889 0.667 CB 1.406 H: 7 9.185 2.015 0.587 0.616 0.833 0.667 CB 1.261 7 residues pruned to eliminate duplicates I: 8 12.352 2.083 0.458 0.869 0.857 0.857 CB 1.311 8 residues pruned to eliminate duplicates J: 8 10.954 1.767 0.274 0.795 1.000 0.571 O 1.420 K: 8 12.451 1.952 0.230 0.706 1.000 0.857 CB 1.625 8 residues pruned to eliminate duplicates L: 8 14.144 1.964 0.689 0.737 1.000 0.571 CB 1.303 6 1.522 1.697 0.917 0.816 0.400 0.400 CB 0.397 ? M: 10 9.949 2.045 -0.011 0.745 1.000 0.778 CB 1.317 6 residues pruned to eliminate duplicates N: 10 5.903 2.169 0.202 0.233 0.667 0.556 CB 1.545 O: 7 16.105 2.226 0.562 0.835 0.833 0.833 CB 1.700 10 residues pruned to eliminate duplicates P: 9 8.691 2.100 0.109 0.591 0.875 0.750 CB 1.382 9 residues pruned to eliminate duplicates Q: 8 7.346 1.850 0.281 0.592 0.714 0.429 CB 1.501 8 residues pruned to eliminate duplicates R: 12 8.208 2.018 0.248 0.373 0.909 0.636 CB 1.238 S: 13 9.059 1.773 0.238 0.467 0.917 0.583 CB 1.344 T: 9 8.742 1.886 0.177 0.517 1.000 0.375 CB 1.370 U: 11 5.022 1.886 0.126 0.424 0.800 0.500 CB 1.012 V: 12 10.134 2.119 0.134 0.378 0.909 0.636 CB 1.592 10 residues pruned to eliminate duplicates W: 9 7.592 2.089 0.042 0.807 1.000 0.750 CA 0.944 X: 10 4.525 1.697 0.384 0.252 0.667 0.333 CB 1.281 Y: 10 16.023 1.901 0.495 0.786 1.000 0.556 CB 1.461 9 residues pruned to eliminate duplicates Z: 7 5.597 1.779 0.220 0.640 0.833 0.500 CB 1.108 Z: 7 8.050 2.084 0.513 0.683 0.667 0.500 CB 1.322 Z: 10 5.019 1.784 0.146 0.327 0.667 0.444 CB 1.484 Z: 12 9.267 1.722 0.252 0.423 1.000 0.455 CB 1.403 11 residues pruned to eliminate duplicates Z: 10 13.184 2.027 0.485 0.854 0.889 0.778 CB 1.213 10 residues pruned to eliminate duplicates Z: 6 7.302 2.069 -0.164 0.574 1.000 0.600 N 1.756 6 residues pruned to eliminate duplicates Z: 6 5.761 1.738 -0.026 0.846 1.000 0.800 CB 1.131 6 residues pruned to eliminate duplicates Z: 8 5.449 2.022 -0.083 0.540 0.857 0.571 CB 1.246 Z: 7 6.502 1.969 0.221 0.535 0.667 0.667 CB 1.600 6 residues pruned to eliminate duplicates Z: 7 9.297 2.065 -0.069 0.872 1.000 1.000 CB 1.439 7 residues pruned to eliminate duplicates Z: 12 10.740 1.656 0.658 0.744 0.909 0.636 CB 1.043 Z: 8 5.610 1.898 0.185 0.440 0.714 0.571 CB 1.404 8 residues pruned to eliminate duplicates Z: 12 9.350 2.087 0.281 0.278 0.909 0.636 CB 1.491 12 residues pruned to eliminate duplicates Z: 8 6.400 1.759 0.374 0.846 0.714 0.714 CB 1.041 Z: 10 8.772 2.003 0.177 0.587 0.778 0.556 CB 1.467 9 residues pruned to eliminate duplicates Z: 7 3.063 1.720 -0.288 0.510 0.833 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 8.235 1.804 0.300 0.695 0.833 0.667 CB 1.440 7 residues pruned to eliminate duplicates Z: 6 2.556 1.824 -0.025 0.457 0.600 0.400 CB 1.118 Z: 8 5.192 1.974 0.273 0.473 0.714 0.571 CB 1.124 8 residues pruned to eliminate duplicates Z: 17 13.535 1.905 0.580 0.753 0.812 0.500 CB 1.104 19 residues pruned to eliminate duplicates Z: 10 8.014 1.920 -0.075 0.816 1.000 0.889 CA 1.143 10 residues pruned to eliminate duplicates Z: 13 4.545 1.643 0.544 0.321 0.750 0.333 CB 0.840 12 residues pruned to eliminate duplicates Z: 15 4.931 1.849 0.060 0.390 0.714 0.500 CB 1.057 11 residues pruned to eliminate duplicates Z: 6 7.843 1.772 0.429 0.771 1.000 0.800 CB 1.090 Z: 6 6.656 1.873 -0.050 0.531 1.000 0.800 CB 1.623 Z: 6 2.383 1.675 0.163 0.521 0.800 0.600 CB 0.670 7 1.921 1.507 0.087 0.333 0.667 0.500 CB 0.862 ? Z: 9 18.003 2.034 0.578 0.891 1.000 0.750 CB 1.425 9 residues pruned to eliminate duplicates Z: 11 15.372 2.059 0.486 0.730 0.900 0.600 CB 1.435 11 residues pruned to eliminate duplicates Z: 11 11.729 2.003 0.121 0.799 0.900 0.500 CB 1.413 11 residues pruned to eliminate duplicates Z: 6 3.265 1.862 0.238 0.285 0.600 0.200 CB 1.345 Z: 6 2.963 1.724 -0.048 0.438 0.800 0.400 CB 1.076 Z: 8 10.776 1.781 1.028 0.816 0.857 0.429 CB 1.000 8 residues pruned to eliminate duplicates Z: 10 9.632 2.018 -0.016 0.730 1.000 0.667 CA 1.315 10 residues pruned to eliminate duplicates Z: 12 11.967 2.020 0.222 0.842 0.909 0.636 CB 1.197 11 residues pruned to eliminate duplicates Z: 11 10.676 1.695 0.397 0.819 0.900 0.800 CB 1.200 9 residues pruned to eliminate duplicates Z: 6 5.225 1.786 0.258 0.682 0.800 0.800 CB 1.100 6 residues pruned to eliminate duplicates Z: 7 6.749 1.616 0.319 0.583 1.000 0.333 N 1.193 Z: 6 7.060 1.921 0.092 0.483 1.000 0.800 CA 1.531 Z: 10 13.433 2.024 0.576 0.828 0.778 0.667 CB 1.360 Z: 15 9.384 1.887 0.089 0.798 0.929 0.786 CB 1.012 Z: 10 7.117 1.671 0.307 0.356 1.000 0.667 CB 1.268 6 residues pruned to eliminate duplicates Z: 12 16.464 1.989 0.394 0.824 0.909 0.818 CB 1.488 11 residues pruned to eliminate duplicates Z: 11 4.746 1.812 0.346 0.148 0.700 0.400 CB 1.356 Z: 6 3.193 1.436 0.848 0.291 0.600 0.400 C 1.133 Z: 17 11.766 1.727 0.461 0.734 0.812 0.625 CB 1.162 16 residues pruned to eliminate duplicates Z: 19 22.724 1.966 0.506 0.844 1.000 0.722 CB 1.346 18 residues pruned to eliminate duplicates Z: 10 10.176 1.733 0.861 0.778 0.889 0.556 N 0.926 10 residues pruned to eliminate duplicates Z: 9 11.880 1.972 0.263 0.680 1.000 0.375 CB 1.429 9 residues pruned to eliminate duplicates Z: 9 6.354 1.512 0.182 0.848 0.875 0.625 CB 1.066 Z: 6 2.421 1.925 -0.146 0.583 0.600 0.400 CB 1.013 Z: 9 10.767 1.950 0.578 0.670 0.875 0.500 CA 1.208 18 residues pruned to eliminate duplicates Z: 20 10.627 1.815 0.420 0.309 0.789 0.421 CB 1.482 25 residues pruned to eliminate duplicates Z: 6 2.168 1.740 0.344 0.300 0.600 0.400 O 0.864 Z: 8 5.682 1.654 0.509 0.488 0.857 0.429 CB 1.016 Z: 7 3.387 1.806 0.113 0.514 0.833 0.667 CB 0.814 Z: 10 16.366 1.823 0.762 0.862 0.889 0.778 CB 1.404 10 residues pruned to eliminate duplicates Z: 8 9.395 1.832 0.186 0.727 1.000 0.714 CB 1.331 Z: 7 2.735 1.985 -0.058 0.886 1.000 1.000 CB 0.431 Z: 8 4.135 1.902 0.571 0.354 0.571 0.429 N 1.072 Z: 9 11.740 2.078 0.310 0.767 0.875 0.625 CB 1.376 10 residues pruned to eliminate duplicates Z: 10 10.896 2.113 0.366 0.847 0.778 0.556 CB 1.201 10 residues pruned to eliminate duplicates Z: 14 8.383 1.899 0.017 0.385 0.923 0.615 CB 1.474 14 residues pruned to eliminate duplicates Z: 15 5.139 2.029 0.018 0.376 0.786 0.357 CB 0.966 8 residues pruned to eliminate duplicates Z: 10 3.514 1.793 0.210 0.338 0.667 0.333 CB 0.966 Z: 6 12.583 2.026 0.609 0.876 1.000 1.000 CB 1.254 10 residues pruned to eliminate duplicates Z: 6 4.688 1.772 0.208 0.432 0.800 0.400 CB 1.313 Z: 6 6.411 1.743 0.065 0.616 1.000 0.800 CB 1.384 7 residues pruned to eliminate duplicates Z: 21 10.921 1.808 0.332 0.462 0.800 0.500 CB 1.318 6 residues pruned to eliminate duplicates Z: 10 6.923 1.738 0.154 0.516 0.889 0.444 CB 1.274 11 residues pruned to eliminate duplicates Z: 8 5.071 1.729 0.199 0.810 0.714 0.571 CB 0.988 6 residues pruned to eliminate duplicates Z: 11 9.078 1.737 0.208 0.808 1.000 0.800 CB 1.046 11 residues pruned to eliminate duplicates Z: 6 7.874 2.046 0.560 0.563 0.800 0.400 CB 1.298 6 residues pruned to eliminate duplicates Z: 13 6.867 1.898 0.438 0.713 0.750 0.583 CB 0.798 13 residues pruned to eliminate duplicates Z: 7 3.850 1.826 0.064 0.382 0.667 0.500 CB 1.376 Z: 7 7.460 1.720 0.503 0.655 0.833 0.667 CB 1.223 Z: 6 6.256 1.903 -0.249 0.734 1.000 0.600 CB 1.585 Z: 10 9.171 1.822 0.223 0.560 0.889 0.667 CB 1.456 10 residues pruned to eliminate duplicates Z: 17 4.864 1.592 0.313 0.334 0.812 0.688 CB 0.858 Z: 7 9.846 1.973 0.155 0.811 1.000 0.833 CB 1.346 7 residues pruned to eliminate duplicates Z: 9 6.485 2.048 -0.010 0.529 0.875 0.625 CB 1.255 9 residues pruned to eliminate duplicates Z: 8 3.218 1.881 0.011 0.234 0.571 0.429 CB 1.526 Z: 14 10.422 1.908 0.164 0.784 1.000 0.846 CB 1.014 14 residues pruned to eliminate duplicates Z: 7 4.842 1.556 0.072 0.779 0.833 0.333 CB 1.112 Z: 8 2.898 1.436 0.325 0.248 0.714 0.571 O 1.078 Z: 6 6.962 1.719 0.281 0.784 1.000 0.600 CB 1.101 Z: 8 7.869 1.634 0.464 0.755 1.000 0.714 CB 0.991 6 residues pruned to eliminate duplicates Z: 6 4.706 1.771 0.608 0.272 0.800 0.400 CB 1.196 Z: 8 6.076 1.895 0.764 0.253 0.571 0.286 N 1.596 Z: 8 6.512 2.031 0.648 0.650 0.571 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 13 10.141 1.952 0.366 0.763 0.917 0.583 CB 0.948 13 residues pruned to eliminate duplicates Z: 12 10.084 1.800 0.343 0.717 0.909 0.364 CB 1.137 12 residues pruned to eliminate duplicates Z: 9 4.273 1.520 0.331 0.295 0.750 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 5.083 1.600 0.501 0.794 0.750 0.500 CB 0.771 6 residues pruned to eliminate duplicates Z: 7 5.398 1.589 0.809 0.400 0.833 0.333 CA 1.022 Z: 15 10.876 1.835 0.454 0.544 0.786 0.500 CB 1.328 21 residues pruned to eliminate duplicates Z: 7 4.275 1.536 0.030 0.777 1.000 0.333 N 0.864 7 residues pruned to eliminate duplicates Z: 6 6.552 1.668 0.942 0.460 1.000 0.400 CB 0.942 Z: 8 6.664 1.477 0.550 0.430 1.000 0.571 CB 1.183 Z: 9 4.706 1.890 0.179 0.422 0.750 0.500 CB 1.080 9 residues pruned to eliminate duplicates Z: 9 6.330 1.898 0.434 0.389 0.750 0.250 CB 1.233 9 residues pruned to eliminate duplicates Z: 8 6.198 1.826 -0.046 0.588 0.857 0.429 CB 1.442 Z: 11 12.497 1.949 0.450 0.519 0.900 0.600 CB 1.525 11 residues pruned to eliminate duplicates Z: 6 2.982 1.821 0.341 0.336 0.600 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 8 3.974 1.879 0.048 0.243 0.714 0.429 CB 1.437 7 residues pruned to eliminate duplicates Z: 8 4.705 1.841 -0.252 0.462 0.857 0.714 CB 1.565 8 residues pruned to eliminate duplicates Z: 14 6.280 1.817 0.253 0.768 0.846 0.615 CB 0.713 14 residues pruned to eliminate duplicates Z: 9 8.843 1.916 0.078 0.538 1.000 0.750 O 1.457 Z: 7 3.629 1.667 0.290 0.486 0.667 0.500 CB 1.049 Z: 7 3.976 1.905 0.238 0.545 1.000 0.833 CB 0.659 Z: 9 4.278 1.879 -0.023 0.417 0.750 0.375 CB 1.197 8 residues pruned to eliminate duplicates Z: 22 12.772 1.895 0.222 0.500 0.857 0.571 CB 1.404 18 residues pruned to eliminate duplicates Z: 7 6.898 1.755 0.299 0.689 0.833 0.500 CB 1.246 Z: 11 7.691 1.801 0.715 0.718 0.900 0.700 CB 0.718 11 residues pruned to eliminate duplicates Z: 16 11.464 1.856 0.500 0.514 0.867 0.533 CB 1.210 16 residues pruned to eliminate duplicates Z: 8 17.898 1.969 0.705 0.832 1.000 0.857 CB 1.512 7 residues pruned to eliminate duplicates Z: 6 3.269 1.578 0.611 0.344 0.600 0.400 N 1.136 Z: 11 8.177 1.879 0.318 0.539 0.900 0.400 CB 1.117 11 residues pruned to eliminate duplicates Z: 12 4.462 1.631 0.184 0.283 0.909 0.455 CB 0.979 Z: 8 12.453 1.986 0.346 0.816 1.000 0.714 CB 1.338 8 residues pruned to eliminate duplicates Z: 6 3.163 1.461 0.104 0.293 1.000 0.400 N 1.105 Z: 8 12.078 2.226 0.300 0.626 0.857 0.714 CA 1.634 9 residues pruned to eliminate duplicates Z: 8 7.421 2.104 -0.071 0.898 1.000 0.857 CA 1.027 8 residues pruned to eliminate duplicates Z: 8 6.107 1.685 0.366 0.369 0.857 0.286 N 1.345 Z: 13 6.353 1.497 0.381 0.484 0.750 0.333 CB 1.202 9 residues pruned to eliminate duplicates Z: 8 5.717 1.916 -0.033 0.588 0.857 0.714 CB 1.251 8 residues pruned to eliminate duplicates Z: 8 3.704 1.466 0.703 0.315 0.714 0.143 N 0.963 6 residues pruned to eliminate duplicates Z: 6 2.859 1.445 0.469 0.409 0.600 0.600 O 1.105 Z: 7 4.714 1.656 0.624 0.383 0.667 0.333 N 1.215 6 residues pruned to eliminate duplicates Z: 8 3.324 1.334 0.688 0.387 0.714 0.429 N 0.881 Z: 8 11.313 1.895 0.628 0.821 0.857 0.571 CB 1.224 8 residues pruned to eliminate duplicates Z: 7 5.431 1.822 -0.130 0.475 1.000 0.500 CB 1.436 Z: 10 6.781 1.521 0.571 0.521 0.889 0.556 CB 1.043 Z: 6 7.882 1.750 0.477 0.616 1.000 0.600 CB 1.222 Z: 6 4.604 1.790 0.307 0.671 1.000 1.000 CB 0.752 6 residues pruned to eliminate duplicates Z: 6 2.149 1.498 0.296 0.837 1.000 0.800 CB 0.370 Z: 6 3.847 1.728 -0.099 0.847 1.000 0.600 CB 0.821 Z: 8 10.208 1.894 0.267 0.550 1.000 0.857 O 1.531 8 residues pruned to eliminate duplicates Z: 26 11.608 1.916 0.158 0.455 0.880 0.520 CB 1.246 15 residues pruned to eliminate duplicates Z: 10 11.123 2.028 0.142 0.881 1.000 0.889 CB 1.159 10 residues pruned to eliminate duplicates 9 1.475 1.451 0.052 0.309 0.500 0.375 CB 0.844 ? Z: 6 2.388 1.359 0.459 0.265 0.600 0.400 O 1.173 Z: 6 6.517 1.846 -0.212 0.803 1.000 0.400 N 1.539 6 residues pruned to eliminate duplicates Z: 8 15.568 1.933 0.704 0.687 1.000 0.571 CB 1.506 16 residues pruned to eliminate duplicates Z: 7 7.073 1.654 0.420 0.520 0.833 0.667 CA 1.446 Z: 6 2.340 1.290 0.263 0.422 1.000 0.800 CB 0.697 Z: 10 6.229 1.645 0.259 0.764 0.778 0.556 CB 1.020 10 residues pruned to eliminate duplicates 6 1.722 1.757 0.072 0.100 0.600 0.400 CB 1.136 ? Z: 12 4.528 1.694 0.234 0.192 0.727 0.455 CB 1.297 12 residues pruned to eliminate duplicates Z: 17 8.550 1.683 0.317 0.427 0.875 0.562 CB 1.189 15 residues pruned to eliminate duplicates Z: 13 8.759 1.690 0.549 0.492 0.833 0.583 CB 1.168 13 residues pruned to eliminate duplicates Z: 7 4.113 1.490 0.283 0.615 1.000 0.333 N 0.787 Z: 6 2.571 1.628 0.257 0.158 0.800 0.400 CB 1.068 Z: 7 13.424 1.884 0.844 0.832 1.000 0.833 N 1.184 7 residues pruned to eliminate duplicates 6 1.979 1.331 0.437 0.409 0.800 0.600 CB 0.636 ? Z: 7 3.903 1.726 0.203 0.243 0.667 0.500 CB 1.549 Using tripeptides from previous cycle as seeds Z: 8 4.562 1.654 -0.117 0.508 1.000 0.571 N 1.172 8 residues pruned to eliminate duplicates Z: 8 4.777 1.702 0.680 0.727 0.571 0.286 CB 0.901 3 residues pruned to eliminate duplicates Z: 7 12.534 1.988 0.911 0.798 1.000 0.333 CB 1.038 24 residues pruned to eliminate duplicates Z: 14 7.889 1.961 0.352 0.487 0.769 0.385 CB 1.087 8 residues pruned to eliminate duplicates Z: 13 11.517 1.985 0.395 0.538 0.917 0.500 CB 1.262 13 residues pruned to eliminate duplicates Z: 15 8.779 1.950 0.226 0.460 0.857 0.286 CB 1.193 15 residues pruned to eliminate duplicates Z: 6 4.782 2.039 1.044 0.331 0.600 0.000 N 1.029 6 residues pruned to eliminate duplicates Z: 6 2.177 1.731 0.592 0.226 0.800 0.200 CB 0.608 6 residues pruned to eliminate duplicates Z: 7 7.202 2.093 -0.076 0.599 0.833 0.500 N 1.661 7 residues pruned to eliminate duplicates Z: 8 9.529 2.023 0.040 0.621 0.857 0.714 N 1.782 8 residues pruned to eliminate duplicates Z: 9 8.233 1.998 0.057 0.641 0.875 0.625 N 1.381 8 residues pruned to eliminate duplicates Z: 8 3.559 1.168 0.696 0.348 0.857 0.286 O 0.934 Z: 6 4.344 1.934 0.108 0.490 1.000 0.000 CB 0.916 5 residues pruned to eliminate duplicates Z: 9 12.709 2.225 0.350 0.591 0.875 0.000 CB 1.567 16 residues pruned to eliminate duplicates Z: 6 4.892 1.921 0.350 0.296 0.800 0.400 CB 1.324 6 residues pruned to eliminate duplicates Z: 13 9.918 2.087 0.193 0.380 0.833 0.500 CB 1.569 13 residues pruned to eliminate duplicates Z: 14 11.328 1.926 0.266 0.437 0.846 0.462 O 1.625 14 residues pruned to eliminate duplicates Z: 12 10.450 2.055 0.502 0.302 0.818 0.545 CB 1.556 12 residues pruned to eliminate duplicates Z: 12 12.996 2.115 0.249 0.431 1.000 0.727 CB 1.593 12 residues pruned to eliminate duplicates Z: 12 8.796 2.010 0.217 0.443 0.818 0.636 CB 1.406 12 residues pruned to eliminate duplicates Z: 15 10.505 1.911 0.348 0.378 0.857 0.429 CB 1.448 15 residues pruned to eliminate duplicates Z: 11 13.555 2.023 0.446 0.733 1.000 0.400 CB 1.188 11 residues pruned to eliminate duplicates Z: 9 14.490 2.056 0.371 0.696 1.000 0.375 CB 1.519 9 residues pruned to eliminate duplicates Z: 11 12.593 1.838 0.612 0.659 0.900 0.500 CB 1.289 11 residues pruned to eliminate duplicates Z: 9 13.064 2.001 0.726 0.632 0.875 0.625 CB 1.351 9 residues pruned to eliminate duplicates Z: 10 9.255 2.015 0.904 0.428 0.556 0.222 CB 1.560 10 residues pruned to eliminate duplicates Z: 11 12.673 1.933 0.582 0.687 0.800 0.400 CB 1.379 11 residues pruned to eliminate duplicates Z: 9 15.302 2.090 0.499 0.675 1.000 0.500 CB 1.470 9 residues pruned to eliminate duplicates Z: 9 10.958 2.207 0.667 0.624 0.750 0.375 CB 1.248 9 residues pruned to eliminate duplicates Z: 7 5.822 1.638 0.381 0.290 1.000 0.667 N 1.330 7 residues pruned to eliminate duplicates Z: 11 10.223 1.658 0.453 0.695 0.900 0.700 N 1.248 11 residues pruned to eliminate duplicates Z: 10 10.377 1.721 0.295 0.784 0.889 0.778 N 1.360 10 residues pruned to eliminate duplicates Z: 11 5.978 1.647 0.432 0.565 0.700 0.400 CB 1.074 11 residues pruned to eliminate duplicates Z: 7 6.450 1.812 0.065 0.651 0.833 0.667 N 1.423 7 residues pruned to eliminate duplicates Z: 11 6.957 1.706 -0.049 0.635 0.900 0.700 N 1.328 11 residues pruned to eliminate duplicates Z: 11 12.083 1.749 0.349 0.798 0.900 0.800 CB 1.387 9 residues pruned to eliminate duplicates Z: 7 7.699 1.642 0.128 0.860 1.000 1.000 O 1.248 7 residues pruned to eliminate duplicates Z: 12 10.904 1.624 0.459 0.712 0.909 0.636 N 1.260 12 residues pruned to eliminate duplicates Z: 8 8.756 2.144 0.087 0.596 1.000 0.571 CB 1.295 8 residues pruned to eliminate duplicates Z: 6 3.817 2.015 0.493 0.472 0.600 0.600 N 0.973 6 residues pruned to eliminate duplicates Z: 7 6.937 1.709 0.666 0.395 1.000 0.500 CA 1.111 7 residues pruned to eliminate duplicates Z: 9 14.281 2.096 0.447 0.820 1.000 0.500 CB 1.261 9 residues pruned to eliminate duplicates Z: 12 10.377 2.085 0.540 0.557 0.818 0.364 CB 1.126 11 residues pruned to eliminate duplicates Z: 16 10.530 2.013 0.356 0.548 0.800 0.333 CB 1.188 23 residues pruned to eliminate duplicates Z: 9 9.614 2.147 0.147 0.822 0.875 0.875 CB 1.193 9 residues pruned to eliminate duplicates Z: 9 6.147 2.038 0.500 0.440 0.875 0.500 CB 0.864 9 residues pruned to eliminate duplicates Z: 11 5.173 1.964 0.300 0.348 0.800 0.600 CB 0.944 11 residues pruned to eliminate duplicates Z: 9 8.209 2.073 0.688 0.437 0.875 0.375 CB 1.011 9 residues pruned to eliminate duplicates Z: 9 3.970 2.045 0.517 0.426 0.750 0.375 CB 0.651 9 residues pruned to eliminate duplicates Z: 8 10.764 1.845 0.303 0.780 1.000 0.571 CB 1.323 8 residues pruned to eliminate duplicates Z: 12 9.047 1.584 0.664 0.739 0.909 0.364 CB 0.918 9 residues pruned to eliminate duplicates Z: 11 9.657 1.676 0.271 0.865 1.000 0.700 CB 1.050 11 residues pruned to eliminate duplicates Z: 11 5.552 1.496 0.371 0.836 1.000 0.700 CB 0.641 11 residues pruned to eliminate duplicates Z: 8 10.211 1.914 0.269 0.873 1.000 0.857 CB 1.158 8 residues pruned to eliminate duplicates Z: 6 11.087 1.970 0.326 0.885 1.000 1.000 CB 1.371 6 residues pruned to eliminate duplicates Z: 8 11.450 1.917 0.463 0.843 0.857 0.714 CB 1.341 14 residues pruned to eliminate duplicates Z: 12 8.964 1.747 0.433 0.823 0.727 0.545 N 1.123 12 residues pruned to eliminate duplicates Z: 8 9.768 2.178 -0.137 0.725 1.000 0.571 CA 1.604 8 residues pruned to eliminate duplicates Z: 11 9.319 2.092 0.219 0.493 0.800 0.400 CB 1.454 11 residues pruned to eliminate duplicates Z: 12 11.454 2.148 0.017 0.455 1.000 0.545 CB 1.655 20 residues pruned to eliminate duplicates Z: 10 8.560 2.002 0.167 0.467 0.778 0.556 CB 1.624 10 residues pruned to eliminate duplicates Z: 13 9.887 2.030 0.003 0.498 0.917 0.417 CB 1.531 22 residues pruned to eliminate duplicates Z: 8 9.695 2.227 0.142 0.404 0.857 0.429 CB 1.858 Z: 17 8.910 1.860 0.262 0.652 0.875 0.562 CB 0.942 17 residues pruned to eliminate duplicates Z: 27 13.844 2.023 0.213 0.540 0.846 0.577 CB 1.258 36 residues pruned to eliminate duplicates Z: 13 10.952 1.939 0.362 0.708 0.833 0.583 CB 1.189 13 residues pruned to eliminate duplicates Z: 17 10.987 1.980 0.306 0.589 0.875 0.625 CB 1.114 17 residues pruned to eliminate duplicates Z: 20 10.346 1.890 0.251 0.563 0.895 0.474 CB 1.056 21 residues pruned to eliminate duplicates Z: 16 13.256 1.795 0.298 0.766 1.000 0.733 CB 1.161 16 residues pruned to eliminate duplicates Z: 28 17.230 1.993 0.330 0.488 0.963 0.593 CB 1.314 28 residues pruned to eliminate duplicates Z: 13 7.859 1.917 0.282 0.618 0.833 0.500 CB 0.991 13 residues pruned to eliminate duplicates Z: 12 11.389 2.031 0.482 0.674 0.909 0.455 CB 1.069 12 residues pruned to eliminate duplicates Z: 14 18.184 2.010 0.457 0.779 1.000 0.846 CB 1.347 14 residues pruned to eliminate duplicates Z: 13 14.405 2.005 0.201 0.797 1.000 1.000 CB 1.332 13 residues pruned to eliminate duplicates Z: 13 18.333 2.032 0.486 0.765 1.000 0.917 CB 1.386 13 residues pruned to eliminate duplicates Z: 16 16.574 1.866 0.513 0.782 1.000 0.800 CB 1.182 15 residues pruned to eliminate duplicates Z: 10 10.712 2.096 0.242 0.722 0.778 0.333 CA 1.443 10 residues pruned to eliminate duplicates Z: 12 11.874 2.063 0.520 0.533 0.727 0.455 CB 1.519 12 residues pruned to eliminate duplicates Z: 11 11.199 2.044 0.350 0.494 0.900 0.400 CA 1.435 11 residues pruned to eliminate duplicates Z: 12 9.707 2.009 0.319 0.412 0.818 0.364 CB 1.480 12 residues pruned to eliminate duplicates Z: 16 28.728 2.059 0.707 0.830 1.000 0.800 CB 1.586 18 residues pruned to eliminate duplicates Z: 16 29.188 2.072 0.708 0.839 1.000 0.733 CB 1.590 16 residues pruned to eliminate duplicates Z: 18 24.942 1.985 0.639 0.834 0.941 0.765 CB 1.480 18 residues pruned to eliminate duplicates Z: 17 17.495 1.913 0.757 0.613 0.875 0.375 N 1.336 17 residues pruned to eliminate duplicates Z: 16 13.452 1.992 0.616 0.615 0.800 0.600 CB 1.209 16 residues pruned to eliminate duplicates Z: 16 13.604 1.940 0.715 0.585 0.867 0.667 CB 1.123 16 residues pruned to eliminate duplicates Z: 17 15.263 2.006 0.742 0.627 0.875 0.500 CB 1.107 17 residues pruned to eliminate duplicates Z: 16 13.481 1.911 0.818 0.597 0.800 0.533 CB 1.142 16 residues pruned to eliminate duplicates Z: 14 8.701 1.815 0.721 0.645 0.769 0.538 CB 0.878 14 residues pruned to eliminate duplicates Z: 11 14.209 1.903 0.750 0.812 0.900 0.800 CB 1.143 11 residues pruned to eliminate duplicates Z: 16 14.341 1.969 0.711 0.660 0.800 0.467 CB 1.184 15 residues pruned to eliminate duplicates Z: 12 10.276 1.733 0.765 0.661 0.909 0.545 CB 0.960 10 residues pruned to eliminate duplicates Z: 12 13.645 1.914 0.510 0.672 1.000 0.545 CB 1.215 13 residues pruned to eliminate duplicates Z: 9 4.707 1.699 0.167 0.580 1.000 0.500 CB 0.777 9 residues pruned to eliminate duplicates Z: 7 5.490 1.710 0.016 0.591 0.833 0.667 CB 1.419 7 residues pruned to eliminate duplicates Z: 6 9.901 2.029 0.388 0.541 1.000 0.400 CB 1.512 6 residues pruned to eliminate duplicates Z: 8 10.484 1.924 0.496 0.609 0.857 0.429 CA 1.449 8 residues pruned to eliminate duplicates Z: 10 14.595 1.805 0.716 0.728 0.889 0.333 CB 1.438 10 residues pruned to eliminate duplicates Z: 10 15.905 1.915 0.655 0.606 1.000 0.444 N 1.512 10 residues pruned to eliminate duplicates Z: 8 14.558 1.995 0.496 0.739 1.000 0.286 CA 1.488 8 residues pruned to eliminate duplicates Z: 12 14.391 2.117 0.349 0.571 0.909 0.727 CB 1.560 11 residues pruned to eliminate duplicates Z: 9 16.228 2.043 0.720 0.700 0.750 0.625 O 1.814 9 residues pruned to eliminate duplicates Z: 10 9.892 1.871 0.613 0.691 0.889 0.667 CB 1.032 10 residues pruned to eliminate duplicates Z: 10 12.984 1.936 0.810 0.727 0.889 0.556 CB 1.133 10 residues pruned to eliminate duplicates Z: 10 16.628 2.073 0.578 0.660 0.889 0.556 CB 1.643 10 residues pruned to eliminate duplicates Z: 9 10.006 2.049 0.618 0.711 0.625 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 6 2.753 2.020 0.211 0.290 0.400 0.400 C 1.593 6 residues pruned to eliminate duplicates Z: 15 10.773 2.039 0.106 0.455 0.857 0.571 CB 1.559 15 residues pruned to eliminate duplicates Z: 12 3.786 1.817 -0.052 0.212 0.818 0.364 CB 1.138 12 residues pruned to eliminate duplicates Z: 12 10.750 2.098 0.260 0.573 0.727 0.455 CB 1.572 12 residues pruned to eliminate duplicates Z: 9 6.228 1.715 0.242 0.690 0.750 0.625 CB 1.158 15 residues pruned to eliminate duplicates Z: 9 7.852 1.780 0.261 0.496 0.875 0.250 CB 1.419 9 residues pruned to eliminate duplicates Z: 11 8.305 1.834 0.236 0.402 0.900 0.600 CB 1.426 12 residues pruned to eliminate duplicates Z: 10 9.241 1.474 1.048 0.715 1.000 0.556 CB 0.840 7 residues pruned to eliminate duplicates Z: 6 9.021 1.823 0.632 0.479 1.000 0.600 CB 1.385 6 residues pruned to eliminate duplicates Z: 9 11.541 2.263 -0.028 0.618 1.000 0.750 CB 1.659 9 residues pruned to eliminate duplicates Z: 12 13.962 2.062 0.283 0.744 0.909 0.545 CB 1.408 12 residues pruned to eliminate duplicates Z: 10 9.337 1.938 0.414 0.545 0.778 0.444 N 1.397 10 residues pruned to eliminate duplicates Z: 12 10.444 1.886 0.237 0.501 0.909 0.273 CB 1.483 12 residues pruned to eliminate duplicates Z: 12 15.726 2.060 0.419 0.670 1.000 0.636 CB 1.386 13 residues pruned to eliminate duplicates Z: 9 9.749 1.899 0.777 0.722 0.750 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 9 12.704 2.226 0.572 0.689 0.750 0.500 CB 1.440 9 residues pruned to eliminate duplicates Z: 10 5.032 2.063 0.402 0.481 0.667 0.444 CB 0.886 10 residues pruned to eliminate duplicates Z: 7 6.675 1.834 0.991 0.710 0.667 0.333 CB 0.925 7 residues pruned to eliminate duplicates Z: 11 11.739 2.026 0.889 0.795 0.800 0.500 CB 0.936 11 residues pruned to eliminate duplicates Z: 7 8.245 2.023 0.858 0.517 0.833 0.333 CB 1.057 7 residues pruned to eliminate duplicates Z: 7 9.103 2.008 0.808 0.592 1.000 0.667 CB 0.937 7 residues pruned to eliminate duplicates Z: 7 5.023 1.889 0.598 0.680 0.833 0.500 CB 0.691 7 residues pruned to eliminate duplicates Z: 13 9.887 1.853 0.694 0.453 0.750 0.500 CB 1.272 7 residues pruned to eliminate duplicates Z: 7 12.030 2.046 0.708 0.827 1.000 0.833 CB 1.059 13 residues pruned to eliminate duplicates Z: 7 10.843 1.997 0.566 0.722 1.000 0.500 CB 1.158 9 residues pruned to eliminate duplicates 238 residues left after pruning, divided into chains as follows: A: 7 B: 21 C: 10 D: 9 E: 9 F: 14 G: 11 H: 22 I: 13 J: 27 K: 19 L: 9 M: 25 N: 10 O: 14 P: 18 CC for partial structure against native data = 17.48 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.708, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.823, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.891, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.884, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.880, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.871, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.868, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.860, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.856, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.850, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2113 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 431 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.807 2.051 0.102 0.498 0.667 0.500 N 1.577 B: 9 17.104 2.287 0.568 0.844 0.750 0.625 CB 1.673 C: 10 15.904 2.141 0.462 0.825 1.000 0.889 CB 1.278 9 residues pruned to eliminate duplicates D: 7 9.342 1.973 0.641 0.661 0.667 0.333 CB 1.521 E: 7 8.476 1.924 0.116 0.614 0.833 0.333 CB 1.736 F: 7 4.577 2.027 0.233 0.327 0.833 0.333 CB 1.084 G: 11 16.035 1.941 0.466 0.809 0.900 0.700 CB 1.512 H: 9 21.335 2.262 0.577 0.870 1.000 0.500 CB 1.544 9 residues pruned to eliminate duplicates I: 11 7.763 2.028 0.082 0.405 0.800 0.600 CB 1.545 J: 9 11.163 2.329 -0.004 0.594 1.000 0.750 CB 1.557 7 residues pruned to eliminate duplicates K: 11 10.113 1.968 0.317 0.549 0.800 0.500 CB 1.470 L: 7 10.837 1.944 0.363 0.717 1.000 0.500 N 1.371 M: 11 10.741 1.884 0.125 0.781 0.800 0.600 CA 1.563 10 residues pruned to eliminate duplicates N: 10 11.711 1.975 0.101 0.775 1.000 0.556 CB 1.408 10 residues pruned to eliminate duplicates O: 7 7.184 1.868 0.436 0.734 0.667 0.500 CB 1.330 P: 8 10.721 1.998 0.235 0.463 1.000 0.714 CB 1.705 10 residues pruned to eliminate duplicates Q: 6 3.540 2.001 -0.402 0.662 0.800 0.800 CB 1.425 6 residues pruned to eliminate duplicates R: 8 13.826 1.799 0.715 0.851 1.000 0.857 CB 1.253 S: 7 3.665 1.970 -0.069 0.303 0.667 0.333 N 1.524 T: 9 12.202 2.323 0.042 0.572 1.000 0.875 CB 1.662 9 residues pruned to eliminate duplicates U: 8 3.289 1.571 0.330 0.697 0.857 0.571 CB 0.580 V: 7 11.179 1.997 0.142 0.668 1.000 0.333 CB 1.714 7 residues pruned to eliminate duplicates W: 8 5.325 1.807 0.103 0.482 0.857 0.571 CB 1.201 5 residues pruned to eliminate duplicates X: 16 7.108 2.037 0.068 0.311 0.733 0.400 CB 1.418 Y: 6 3.808 1.850 -0.233 0.782 1.000 0.400 CB 0.936 Z: 7 4.794 1.948 -0.183 0.488 0.833 0.333 CB 1.493 Z: 11 17.314 2.006 0.502 0.824 0.900 0.400 CB 1.525 12 residues pruned to eliminate duplicates Z: 7 6.059 1.912 0.016 0.550 1.000 0.500 CB 1.213 6 residues pruned to eliminate duplicates Z: 8 7.908 2.023 -0.066 0.698 0.857 0.571 CB 1.540 Z: 7 15.276 2.162 0.433 0.794 0.833 0.667 CA 1.866 13 residues pruned to eliminate duplicates Z: 6 9.875 2.067 0.074 0.865 1.000 0.800 N 1.457 6 residues pruned to eliminate duplicates Z: 9 13.502 2.264 0.021 0.740 1.000 0.875 CB 1.666 9 residues pruned to eliminate duplicates Z: 7 4.469 1.879 0.762 0.296 0.833 0.500 CB 0.831 Z: 6 3.080 1.812 0.596 0.467 0.600 0.400 CB 0.821 Z: 21 20.279 1.790 0.542 0.798 0.950 0.700 CB 1.333 Z: 7 5.946 1.909 -0.054 0.561 1.000 0.667 CB 1.267 7 residues pruned to eliminate duplicates Z: 11 5.810 1.729 0.218 0.429 0.800 0.400 O 1.174 Z: 8 5.081 1.740 0.020 0.592 0.714 0.429 CB 1.387 6 residues pruned to eliminate duplicates Z: 7 9.574 1.837 0.516 0.859 1.000 0.667 CB 1.032 7 residues pruned to eliminate duplicates Z: 7 7.230 1.959 0.143 0.749 0.833 0.833 CB 1.267 Z: 7 5.149 1.709 0.525 0.439 0.833 0.333 CB 1.030 Z: 10 10.295 1.747 0.453 0.793 0.889 0.667 CB 1.177 11 residues pruned to eliminate duplicates Z: 17 12.670 1.973 0.343 0.776 0.812 0.688 CB 1.152 17 residues pruned to eliminate duplicates Z: 6 2.901 1.787 -0.009 0.394 0.800 0.600 CB 1.025 Z: 14 8.171 1.922 0.392 0.433 0.769 0.308 CB 1.181 Z: 10 12.851 1.860 0.324 0.792 0.889 0.778 O 1.515 9 residues pruned to eliminate duplicates Z: 10 3.468 1.884 -0.138 0.212 0.667 0.333 CB 1.499 8 residues pruned to eliminate duplicates Z: 8 10.112 1.810 0.211 0.850 1.000 1.000 CA 1.292 8 residues pruned to eliminate duplicates Z: 10 12.087 1.859 0.463 0.520 1.000 0.667 CB 1.452 Z: 8 5.899 1.810 0.048 0.535 1.000 0.571 CB 1.136 Z: 7 7.239 1.661 0.668 0.853 1.000 0.833 CB 0.788 8 residues pruned to eliminate duplicates Z: 15 12.925 1.897 0.574 0.773 0.929 0.429 CB 0.978 7 residues pruned to eliminate duplicates Z: 9 9.868 2.071 0.109 0.814 0.875 0.375 CB 1.321 9 residues pruned to eliminate duplicates Z: 12 7.305 2.239 -0.158 0.321 0.818 0.636 CB 1.738 12 residues pruned to eliminate duplicates Z: 8 11.194 2.271 0.124 0.672 0.857 0.714 CB 1.651 8 residues pruned to eliminate duplicates Z: 7 7.344 1.734 0.356 0.673 0.833 0.667 CB 1.304 Z: 9 8.520 1.926 0.182 0.587 0.875 0.375 CB 1.391 8 residues pruned to eliminate duplicates Z: 15 10.629 1.875 0.470 0.842 1.000 0.571 CB 0.768 15 residues pruned to eliminate duplicates Z: 9 7.165 1.624 0.338 0.724 0.750 0.500 CB 1.270 7 residues pruned to eliminate duplicates Z: 9 8.978 1.730 0.610 0.750 0.875 0.500 CB 1.042 Z: 6 9.428 2.082 1.123 0.705 0.800 0.600 CB 0.990 Z: 11 8.658 2.113 0.095 0.419 0.900 0.700 CB 1.430 11 residues pruned to eliminate duplicates Z: 10 9.850 1.843 0.481 0.624 0.778 0.556 CB 1.376 10 residues pruned to eliminate duplicates Z: 8 17.193 2.142 0.591 0.835 0.857 0.714 CA 1.666 9 residues pruned to eliminate duplicates Z: 10 12.597 2.010 0.036 0.835 1.000 0.778 CB 1.510 8 residues pruned to eliminate duplicates Z: 10 9.849 1.994 0.245 0.527 0.889 0.556 CB 1.448 Z: 10 7.488 1.922 0.174 0.514 1.000 0.778 CB 1.091 Z: 6 5.446 1.785 0.319 0.691 1.000 0.800 CB 0.868 Z: 7 5.657 1.644 0.830 0.772 1.000 0.667 CB 0.604 Z: 7 10.452 1.959 0.652 0.614 0.833 0.500 CB 1.420 Z: 18 8.313 1.852 0.454 0.349 0.765 0.412 CB 1.154 7 residues pruned to eliminate duplicates Z: 18 9.422 1.729 0.355 0.431 0.882 0.471 CB 1.188 24 residues pruned to eliminate duplicates Z: 7 8.384 1.860 0.502 0.861 1.000 1.000 CB 0.900 Z: 7 5.017 2.001 0.294 0.716 0.500 0.333 CB 1.300 7 residues pruned to eliminate duplicates Z: 9 3.765 1.682 0.161 0.734 0.875 0.750 CB 0.631 9 residues pruned to eliminate duplicates Z: 6 11.393 1.909 0.561 0.780 1.000 1.000 CA 1.336 6 residues pruned to eliminate duplicates Z: 13 6.822 1.792 0.037 0.388 0.833 0.583 CB 1.431 12 residues pruned to eliminate duplicates Z: 7 3.974 1.475 0.308 0.404 0.833 0.500 CB 1.117 Z: 14 9.256 1.951 0.178 0.456 1.000 0.538 CB 1.169 13 residues pruned to eliminate duplicates 6 1.963 1.581 0.145 0.783 0.800 0.600 CB 0.472 ? Z: 9 5.503 1.732 0.056 0.579 0.875 0.375 N 1.127 Z: 11 4.032 1.938 0.537 0.406 0.500 0.400 CB 0.945 11 residues pruned to eliminate duplicates Z: 13 6.047 1.755 0.095 0.327 0.833 0.500 CB 1.319 Z: 6 3.673 1.388 0.577 0.407 0.800 0.600 CB 1.035 Z: 7 5.836 1.756 0.815 0.891 1.000 0.833 CB 0.537 Z: 11 11.887 2.082 0.017 0.532 1.000 0.500 CB 1.720 12 residues pruned to eliminate duplicates Z: 8 2.859 1.624 0.233 0.480 0.857 0.857 CB 0.643 8 residues pruned to eliminate duplicates Z: 7 4.998 1.871 0.587 0.405 0.500 0.333 N 1.519 Z: 6 4.015 1.774 -0.264 0.539 1.000 0.600 CB 1.324 6 residues pruned to eliminate duplicates Z: 17 8.625 1.848 0.252 0.494 0.812 0.625 CB 1.154 17 residues pruned to eliminate duplicates 9 1.600 1.856 0.206 0.843 0.750 0.125 CB 0.251 ? Z: 7 12.197 2.095 0.313 0.753 0.833 0.667 CB 1.733 7 residues pruned to eliminate duplicates Z: 6 3.573 1.766 0.058 0.457 0.800 0.400 CB 1.118 Z: 10 11.603 1.814 0.265 0.764 0.889 0.667 CB 1.500 26 residues pruned to eliminate duplicates Z: 14 11.287 1.901 0.328 0.416 0.846 0.385 CB 1.600 14 residues pruned to eliminate duplicates Z: 14 5.978 1.846 -0.059 0.378 0.923 0.385 CB 1.177 14 residues pruned to eliminate duplicates Z: 6 3.332 1.895 0.314 0.844 1.000 1.000 CB 0.446 Z: 10 5.257 1.553 0.251 0.663 0.778 0.556 CA 0.998 10 residues pruned to eliminate duplicates Z: 10 5.706 1.859 0.201 0.396 0.667 0.556 CB 1.427 10 residues pruned to eliminate duplicates Z: 10 16.586 2.083 0.791 0.775 0.778 0.556 N 1.494 10 residues pruned to eliminate duplicates Z: 7 3.354 1.689 -0.143 0.558 1.000 0.500 CB 0.894 7 residues pruned to eliminate duplicates Z: 9 6.919 1.913 0.111 0.739 0.750 0.625 CB 1.238 9 residues pruned to eliminate duplicates Z: 7 6.171 1.734 0.578 0.857 1.000 0.667 CB 0.678 Z: 6 3.328 1.715 0.142 0.605 1.000 0.600 CB 0.688 Z: 10 13.599 1.821 0.555 0.634 1.000 0.667 CB 1.411 10 residues pruned to eliminate duplicates Z: 8 4.764 1.533 0.245 0.388 1.000 0.429 CB 1.062 Z: 8 4.868 1.867 0.227 0.494 0.714 0.429 CB 1.132 Z: 11 9.801 2.084 0.259 0.812 0.800 0.500 CB 1.126 17 residues pruned to eliminate duplicates Z: 8 10.771 1.979 0.445 0.745 1.000 0.571 N 1.143 7 residues pruned to eliminate duplicates Z: 7 11.005 1.689 0.675 0.858 0.833 0.500 CB 1.403 8 residues pruned to eliminate duplicates Z: 7 6.294 1.641 0.470 0.714 0.833 0.500 CB 1.053 2 residues pruned to eliminate duplicates Z: 6 2.827 1.766 0.352 0.172 0.600 0.200 CB 1.313 Z: 11 5.402 1.724 -0.080 0.635 0.800 0.500 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 5.167 1.669 0.602 0.637 1.000 0.800 CB 0.760 6 residues pruned to eliminate duplicates Z: 8 6.479 1.957 0.054 0.493 0.857 0.571 CB 1.395 8 residues pruned to eliminate duplicates Z: 8 3.251 1.671 0.187 0.341 0.714 0.571 N 1.031 6 residues pruned to eliminate duplicates Z: 8 5.823 1.853 0.503 0.371 0.857 0.429 CB 1.059 8 residues pruned to eliminate duplicates Z: 9 3.584 1.826 0.988 0.805 0.875 0.625 CB 0.306 Z: 6 2.734 1.771 -0.350 0.440 1.000 0.600 CB 1.131 Z: 12 5.762 1.591 0.259 0.428 0.909 0.455 CB 1.028 12 residues pruned to eliminate duplicates Z: 6 4.569 1.396 0.789 0.550 0.800 0.600 CB 0.974 6 residues pruned to eliminate duplicates Z: 13 16.235 1.980 0.761 0.831 0.667 0.583 N 1.515 13 residues pruned to eliminate duplicates Z: 7 8.760 1.766 1.091 0.375 0.833 0.500 CB 1.329 6 1.468 1.325 0.668 0.617 0.600 0.600 CB 0.443 ? Z: 7 4.828 1.679 0.595 0.290 1.000 0.333 CB 0.931 Z: 13 12.536 1.830 0.549 0.826 0.917 0.750 CB 1.051 14 residues pruned to eliminate duplicates Z: 6 3.594 1.577 0.322 0.549 0.800 0.800 CB 0.919 5 residues pruned to eliminate duplicates Z: 9 6.385 1.912 0.278 0.509 1.000 0.500 CB 0.916 Z: 8 4.692 2.039 -0.060 0.264 1.000 0.571 CB 1.211 7 residues pruned to eliminate duplicates Z: 7 3.278 1.562 0.136 0.376 0.833 0.500 N 1.033 Z: 6 2.682 1.416 0.459 0.294 0.800 0.600 CB 0.915 Z: 9 7.290 2.064 0.657 0.234 0.625 0.125 CB 1.644 Z: 8 2.887 1.738 0.480 0.101 0.571 0.429 CB 1.235 Z: 6 11.547 2.057 0.200 0.873 1.000 1.000 CB 1.524 6 residues pruned to eliminate duplicates Z: 6 4.117 1.836 0.681 0.762 0.800 0.600 CB 0.590 Z: 13 8.845 1.773 0.331 0.629 0.917 0.500 CB 1.046 15 residues pruned to eliminate duplicates Z: 6 3.901 1.786 0.192 0.649 0.600 0.200 N 1.188 6 residues pruned to eliminate duplicates Z: 8 5.692 1.663 0.222 0.750 1.000 0.571 CB 0.847 8 residues pruned to eliminate duplicates Z: 6 4.288 1.700 0.702 0.625 0.800 0.600 CB 0.736 6 residues pruned to eliminate duplicates Z: 9 7.952 1.613 0.436 0.697 0.750 0.625 CA 1.352 Z: 8 4.517 1.319 0.660 0.631 0.857 0.714 CB 0.804 Z: 8 6.912 1.882 0.109 0.562 0.857 0.571 CB 1.375 8 residues pruned to eliminate duplicates Z: 6 3.561 1.660 0.580 0.371 1.000 0.400 CB 0.697 5 residues pruned to eliminate duplicates Z: 11 5.842 1.625 0.309 0.395 0.900 0.700 CB 1.078 8 residues pruned to eliminate duplicates Z: 8 4.086 1.787 0.131 0.718 0.857 0.571 CB 0.732 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.610 1.857 0.613 0.372 0.800 0.200 CA 1.628 Z: 6 8.008 1.879 0.390 0.457 1.000 0.600 CA 1.433 15 residues pruned to eliminate duplicates Z: 8 9.133 2.054 0.217 0.411 1.000 0.857 CB 1.516 8 residues pruned to eliminate duplicates Z: 16 12.268 2.066 0.283 0.411 0.800 0.400 CB 1.640 14 residues pruned to eliminate duplicates Z: 14 7.287 1.787 0.212 0.412 0.846 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 18 10.445 2.032 0.382 0.391 0.765 0.412 CB 1.325 27 residues pruned to eliminate duplicates Z: 6 3.461 1.534 0.304 0.361 0.800 0.200 N 1.124 6 residues pruned to eliminate duplicates Z: 11 6.801 1.794 0.380 0.275 0.700 0.300 CB 1.602 19 residues pruned to eliminate duplicates Z: 7 3.653 1.844 0.171 0.201 0.667 0.333 N 1.478 Z: 7 4.591 1.680 0.283 0.260 0.833 0.333 CA 1.372 14 residues pruned to eliminate duplicates Z: 11 7.348 2.010 -0.021 0.544 0.800 0.600 CB 1.413 10 residues pruned to eliminate duplicates Z: 11 19.742 2.000 0.879 0.774 0.900 0.800 CB 1.448 11 residues pruned to eliminate duplicates Z: 10 21.017 2.189 0.354 0.855 1.000 0.667 CB 1.745 11 residues pruned to eliminate duplicates Z: 10 19.027 2.009 0.417 0.801 1.000 0.778 CB 1.713 9 residues pruned to eliminate duplicates Z: 11 17.226 2.044 0.526 0.826 0.900 0.800 CB 1.464 11 residues pruned to eliminate duplicates Z: 10 18.925 2.082 0.643 0.783 0.889 0.556 CA 1.617 11 residues pruned to eliminate duplicates Z: 10 17.749 2.153 0.756 0.812 0.889 0.222 CB 1.342 10 residues pruned to eliminate duplicates Z: 9 26.927 2.273 0.711 0.888 1.000 0.875 CB 1.763 10 residues pruned to eliminate duplicates Z: 10 7.827 1.710 0.565 0.727 0.667 0.667 CB 1.192 9 residues pruned to eliminate duplicates Z: 9 8.062 1.710 0.342 0.714 0.875 0.375 CB 1.170 9 residues pruned to eliminate duplicates Z: 7 5.263 1.706 0.261 0.390 0.833 0.667 CA 1.348 7 residues pruned to eliminate duplicates Z: 10 11.175 1.723 0.513 0.808 0.889 0.667 CB 1.229 10 residues pruned to eliminate duplicates Z: 9 10.070 1.778 0.436 0.791 0.875 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 8 8.537 1.877 0.296 0.791 0.857 0.857 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 11.792 1.735 0.458 0.819 1.000 0.625 CB 1.249 9 residues pruned to eliminate duplicates Z: 10 7.172 1.690 0.120 0.695 0.889 0.778 CB 1.189 10 residues pruned to eliminate duplicates Z: 10 8.187 1.545 0.441 0.753 0.889 0.556 CA 1.100 8 residues pruned to eliminate duplicates Z: 10 8.655 1.528 0.424 0.727 1.000 0.667 CB 1.081 10 residues pruned to eliminate duplicates Z: 11 7.946 1.632 0.259 0.709 0.800 0.600 CB 1.265 11 residues pruned to eliminate duplicates Z: 16 11.286 1.852 0.541 0.350 0.933 0.533 CB 1.287 16 residues pruned to eliminate duplicates Z: 18 11.407 1.853 0.290 0.554 0.941 0.412 CB 1.167 18 residues pruned to eliminate duplicates Z: 11 10.210 1.932 0.090 0.508 1.000 0.600 CB 1.521 11 residues pruned to eliminate duplicates Z: 14 10.367 1.901 0.331 0.447 0.923 0.462 CB 1.300 14 residues pruned to eliminate duplicates Z: 12 11.054 1.959 0.475 0.488 0.818 0.455 CB 1.428 12 residues pruned to eliminate duplicates Z: 13 10.025 1.973 0.460 0.440 0.833 0.500 CB 1.283 13 residues pruned to eliminate duplicates Z: 15 9.189 1.764 0.458 0.447 0.786 0.429 N 1.283 15 residues pruned to eliminate duplicates Z: 21 8.917 1.833 0.318 0.419 0.750 0.450 CB 1.197 21 residues pruned to eliminate duplicates Z: 13 7.577 1.781 0.008 0.550 0.917 0.583 CB 1.266 13 residues pruned to eliminate duplicates Z: 7 5.882 1.942 0.081 0.562 0.833 0.500 N 1.292 7 residues pruned to eliminate duplicates Z: 7 6.567 1.912 -0.072 0.566 1.000 0.667 N 1.417 7 residues pruned to eliminate duplicates Z: 6 5.234 1.940 -0.275 0.830 1.000 0.800 CB 1.252 6 residues pruned to eliminate duplicates Z: 9 5.084 1.751 -0.018 0.493 0.875 0.500 N 1.203 8 residues pruned to eliminate duplicates Z: 12 9.189 1.910 0.493 0.551 0.727 0.727 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 7.058 1.821 0.190 0.830 1.000 0.833 N 0.999 7 residues pruned to eliminate duplicates Z: 15 6.214 1.913 0.333 0.382 0.786 0.643 CB 0.940 15 residues pruned to eliminate duplicates Z: 8 4.589 1.905 0.423 0.439 0.714 0.571 N 0.954 8 residues pruned to eliminate duplicates Z: 9 7.812 1.878 -0.028 0.503 1.000 0.625 CB 1.508 9 residues pruned to eliminate duplicates Z: 7 11.947 2.280 0.270 0.665 1.000 0.500 N 1.446 7 residues pruned to eliminate duplicates Z: 14 10.326 2.032 0.407 0.599 0.769 0.615 CB 1.185 14 residues pruned to eliminate duplicates Z: 12 11.517 1.972 0.338 0.693 0.909 0.636 CB 1.214 12 residues pruned to eliminate duplicates Z: 8 5.828 1.850 0.285 0.511 0.857 0.286 CB 1.070 8 residues pruned to eliminate duplicates Z: 14 9.419 2.031 0.373 0.554 0.769 0.462 CB 1.156 11 residues pruned to eliminate duplicates Z: 12 9.588 1.864 0.198 0.708 1.000 0.455 CB 1.072 12 residues pruned to eliminate duplicates Z: 7 4.189 1.875 0.405 0.281 1.000 0.167 CB 0.832 8 residues pruned to eliminate duplicates Z: 8 3.725 1.558 0.454 0.706 0.714 0.429 CB 0.722 8 residues pruned to eliminate duplicates Z: 12 7.910 1.711 0.325 0.660 0.818 0.545 CB 1.109 12 residues pruned to eliminate duplicates Z: 9 12.582 1.860 0.583 0.710 1.000 0.500 CB 1.248 14 residues pruned to eliminate duplicates Z: 10 8.594 1.705 0.478 0.765 0.889 0.444 CB 1.010 10 residues pruned to eliminate duplicates Z: 10 6.212 1.799 0.108 0.434 0.778 0.111 CB 1.431 10 residues pruned to eliminate duplicates Z: 8 4.291 1.833 -0.024 0.589 0.714 0.143 CB 1.166 8 residues pruned to eliminate duplicates Z: 12 9.992 1.800 0.609 0.552 0.818 0.455 CB 1.208 10 residues pruned to eliminate duplicates Z: 11 12.169 1.874 0.392 0.807 0.900 0.600 CB 1.254 11 residues pruned to eliminate duplicates Z: 9 10.384 1.906 0.311 0.700 0.875 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 6 8.154 2.002 0.351 0.577 1.000 0.800 CB 1.251 7 residues pruned to eliminate duplicates Z: 6 9.273 2.123 0.177 0.697 1.000 0.600 CB 1.386 6 residues pruned to eliminate duplicates Z: 7 10.002 2.064 0.127 0.757 1.000 1.000 CB 1.396 7 residues pruned to eliminate duplicates Z: 13 6.544 2.006 0.214 0.412 0.667 0.500 CB 1.276 13 residues pruned to eliminate duplicates Z: 9 9.781 1.723 0.466 0.528 1.000 0.750 CA 1.332 16 residues pruned to eliminate duplicates Z: 8 11.772 2.055 0.233 0.679 1.000 0.857 CA 1.489 8 residues pruned to eliminate duplicates Z: 13 8.717 1.971 0.322 0.381 0.833 0.500 CB 1.316 13 residues pruned to eliminate duplicates Z: 13 6.755 1.990 0.084 0.374 0.750 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 20 9.626 1.814 0.562 0.279 0.895 0.526 CB 1.118 11 residues pruned to eliminate duplicates Z: 10 7.613 1.882 0.466 0.584 0.889 0.444 CB 0.955 10 residues pruned to eliminate duplicates Z: 24 11.588 1.973 0.249 0.450 0.957 0.652 CB 1.078 34 residues pruned to eliminate duplicates Z: 7 8.364 2.132 0.470 0.664 0.833 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 19 11.458 1.917 0.426 0.493 0.944 0.778 CB 1.054 19 residues pruned to eliminate duplicates Z: 12 9.846 1.770 0.697 0.534 0.909 0.455 CB 1.051 12 residues pruned to eliminate duplicates Z: 10 11.044 2.096 0.704 0.557 0.889 0.556 CB 1.098 10 residues pruned to eliminate duplicates Z: 10 8.007 2.015 0.430 0.618 0.889 0.556 CB 0.932 10 residues pruned to eliminate duplicates Z: 11 7.785 2.024 0.475 0.549 0.900 0.600 CB 0.873 11 residues pruned to eliminate duplicates Z: 14 13.848 2.022 0.473 0.720 1.000 0.692 CB 1.058 14 residues pruned to eliminate duplicates Z: 13 10.522 2.026 0.391 0.618 1.000 0.583 CB 0.964 13 residues pruned to eliminate duplicates Z: 10 9.123 1.979 0.314 0.584 0.889 0.444 CB 1.215 10 residues pruned to eliminate duplicates Z: 12 6.490 1.567 0.388 0.446 0.909 0.455 CB 1.046 8 residues pruned to eliminate duplicates Z: 13 16.564 2.050 0.663 0.724 1.000 0.750 CB 1.145 13 residues pruned to eliminate duplicates Z: 13 7.346 1.966 0.284 0.531 0.833 0.583 CB 0.977 13 residues pruned to eliminate duplicates Z: 10 15.681 2.133 0.639 0.727 0.778 0.222 N 1.566 13 residues pruned to eliminate duplicates Z: 8 16.821 2.116 0.646 0.751 0.857 0.571 N 1.703 8 residues pruned to eliminate duplicates Z: 9 13.435 2.120 0.494 0.571 1.000 0.500 CA 1.400 9 residues pruned to eliminate duplicates Z: 8 12.519 2.109 0.540 0.617 0.714 0.429 CB 1.826 8 residues pruned to eliminate duplicates Z: 11 16.037 2.035 0.749 0.595 0.800 0.300 CB 1.627 11 residues pruned to eliminate duplicates Z: 16 13.938 1.833 0.991 0.510 0.800 0.533 N 1.220 16 residues pruned to eliminate duplicates Z: 15 15.168 1.946 0.820 0.566 0.786 0.357 CB 1.366 15 residues pruned to eliminate duplicates Z: 13 14.404 1.947 0.638 0.611 0.917 0.500 CB 1.280 13 residues pruned to eliminate duplicates Z: 19 22.196 1.900 0.819 0.704 0.944 0.611 CB 1.331 20 residues pruned to eliminate duplicates Z: 13 17.432 1.913 0.563 0.826 1.000 0.833 CB 1.270 12 residues pruned to eliminate duplicates Z: 11 15.188 1.925 0.781 0.697 0.800 0.500 N 1.463 11 residues pruned to eliminate duplicates Z: 12 15.614 1.931 0.403 0.736 1.000 0.727 N 1.406 12 residues pruned to eliminate duplicates Z: 8 12.338 2.077 0.479 0.783 0.857 0.714 CB 1.380 8 residues pruned to eliminate duplicates Z: 16 10.872 1.957 0.328 0.569 0.867 0.267 N 1.165 16 residues pruned to eliminate duplicates Z: 9 6.965 1.901 0.790 0.508 0.875 0.500 CB 0.820 9 residues pruned to eliminate duplicates Z: 18 7.923 1.857 0.271 0.455 0.706 0.412 CB 1.207 18 residues pruned to eliminate duplicates Z: 16 9.326 1.883 0.720 0.407 0.733 0.333 CB 1.118 16 residues pruned to eliminate duplicates Z: 7 8.246 2.125 0.377 0.503 0.833 0.333 CB 1.376 7 residues pruned to eliminate duplicates Z: 7 5.993 1.684 0.224 0.662 0.833 0.500 CB 1.225 7 residues pruned to eliminate duplicates Z: 7 6.927 2.094 0.403 0.390 0.667 0.500 CA 1.623 7 residues pruned to eliminate duplicates Z: 9 13.702 1.823 0.795 0.746 1.000 0.500 CA 1.188 8 residues pruned to eliminate duplicates Z: 6 3.435 1.824 0.414 0.751 0.800 0.400 CB 0.595 6 residues pruned to eliminate duplicates Z: 7 13.189 1.841 0.413 0.809 1.000 0.667 CB 1.581 16 residues pruned to eliminate duplicates Z: 12 13.349 1.914 0.498 0.686 0.727 0.455 CB 1.628 12 residues pruned to eliminate duplicates Z: 6 6.256 2.091 0.293 0.709 0.600 0.600 CB 1.427 6 residues pruned to eliminate duplicates Z: 10 17.529 2.154 0.467 0.600 0.889 0.556 CB 1.892 11 residues pruned to eliminate duplicates Z: 10 13.104 1.808 0.483 0.764 0.889 0.667 N 1.450 10 residues pruned to eliminate duplicates Z: 12 13.744 2.202 0.300 0.528 0.818 0.727 CB 1.722 10 residues pruned to eliminate duplicates Z: 11 12.444 1.984 0.334 0.497 0.900 0.700 CB 1.658 11 residues pruned to eliminate duplicates Z: 8 5.610 2.360 -0.214 0.356 0.714 0.286 CA 1.869 8 residues pruned to eliminate duplicates Z: 15 8.750 2.164 -0.004 0.317 0.786 0.500 CB 1.692 10 residues pruned to eliminate duplicates Z: 7 4.205 1.848 -0.133 0.621 0.833 0.333 N 1.147 9 residues pruned to eliminate duplicates Z: 9 4.818 1.711 0.003 0.513 0.875 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 9 6.048 1.684 0.018 0.641 0.750 0.125 N 1.457 9 residues pruned to eliminate duplicates Z: 21 13.227 1.965 0.243 0.358 0.900 0.500 CB 1.569 21 residues pruned to eliminate duplicates Z: 7 6.594 1.746 0.532 0.818 0.833 0.667 CB 0.916 7 residues pruned to eliminate duplicates Z: 10 8.847 1.684 0.642 0.624 0.889 0.667 CB 1.068 9 residues pruned to eliminate duplicates Z: 9 8.242 1.680 0.713 0.839 0.875 0.750 CB 0.864 12 residues pruned to eliminate duplicates Z: 7 5.718 1.758 0.398 0.692 1.000 0.667 CB 0.797 7 residues pruned to eliminate duplicates Z: 9 3.154 1.692 0.388 0.289 0.750 0.250 CB 0.803 9 residues pruned to eliminate duplicates Z: 11 9.731 2.161 -0.038 0.454 1.000 0.700 CB 1.552 11 residues pruned to eliminate duplicates Z: 9 5.424 2.344 -0.156 0.260 0.750 0.375 CB 1.701 9 residues pruned to eliminate duplicates Z: 10 8.721 2.212 -0.010 0.568 0.889 0.667 CB 1.398 10 residues pruned to eliminate duplicates Z: 11 8.291 2.149 -0.095 0.505 0.900 0.600 CB 1.490 11 residues pruned to eliminate duplicates Z: 10 7.938 2.164 -0.096 0.578 0.889 0.667 CB 1.412 10 residues pruned to eliminate duplicates Z: 11 4.814 1.899 -0.095 0.321 0.900 0.400 CB 1.199 11 residues pruned to eliminate duplicates Z: 12 9.179 2.002 0.119 0.531 0.909 0.545 CB 1.318 12 residues pruned to eliminate duplicates Z: 10 10.524 2.278 0.074 0.594 0.778 0.556 CB 1.686 10 residues pruned to eliminate duplicates Z: 13 6.438 1.879 0.248 0.427 0.750 0.500 N 1.140 12 residues pruned to eliminate duplicates Z: 9 10.628 1.947 1.005 0.700 1.000 0.750 CB 0.802 9 residues pruned to eliminate duplicates Z: 8 12.018 1.938 0.948 0.684 1.000 0.571 CB 1.017 8 residues pruned to eliminate duplicates Z: 16 8.948 1.832 0.437 0.476 0.867 0.400 CB 1.037 16 residues pruned to eliminate duplicates Z: 13 11.758 1.867 0.629 0.581 0.917 0.500 CB 1.126 13 residues pruned to eliminate duplicates Z: 11 6.602 1.814 0.820 0.339 0.900 0.300 CB 0.838 11 residues pruned to eliminate duplicates Z: 8 4.403 1.850 0.637 0.193 1.000 0.286 CB 0.792 8 residues pruned to eliminate duplicates Z: 8 4.170 1.955 0.307 0.227 0.714 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 7 4.691 1.982 0.692 0.371 0.667 0.500 CB 0.984 7 residues pruned to eliminate duplicates Z: 8 14.910 2.322 0.637 0.603 0.857 0.857 CA 1.568 8 residues pruned to eliminate duplicates Z: 10 15.509 1.820 0.548 0.748 1.000 0.444 CA 1.470 7 residues pruned to eliminate duplicates Z: 11 18.188 1.942 0.663 0.786 1.000 0.800 CB 1.384 12 residues pruned to eliminate duplicates Z: 11 20.055 2.068 0.685 0.817 1.000 0.700 CB 1.383 15 residues pruned to eliminate duplicates Z: 13 21.960 1.957 0.706 0.825 1.000 0.667 CB 1.433 13 residues pruned to eliminate duplicates Z: 7 9.494 2.165 0.246 0.830 1.000 0.667 CB 1.081 7 residues pruned to eliminate duplicates Z: 11 6.598 1.943 0.408 0.390 0.700 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 9 13.324 2.103 0.540 0.751 0.875 0.500 CB 1.330 9 residues pruned to eliminate duplicates Z: 11 4.297 1.901 0.432 0.353 0.600 0.300 CB 0.975 10 residues pruned to eliminate duplicates Z: 8 17.825 2.236 1.015 0.663 0.857 0.571 N 1.501 8 residues pruned to eliminate duplicates Z: 7 6.702 1.858 0.527 0.514 0.833 0.500 CB 1.142 7 residues pruned to eliminate duplicates Z: 8 12.903 1.849 0.991 0.770 1.000 0.714 CB 1.043 8 residues pruned to eliminate duplicates Z: 6 11.800 1.973 0.797 0.849 1.000 1.000 CA 1.103 6 residues pruned to eliminate duplicates Z: 7 11.711 2.047 0.755 0.558 0.833 0.667 CB 1.509 7 residues pruned to eliminate duplicates Z: 6 10.358 2.068 0.665 0.549 0.800 0.200 CB 1.604 6 residues pruned to eliminate duplicates Z: 6 8.503 2.049 0.560 0.532 0.800 0.200 CB 1.441 6 residues pruned to eliminate duplicates 240 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 17 D: 10 E: 22 F: 9 G: 12 H: 6 I: 17 J: 11 K: 32 L: 18 M: 9 N: 27 O: 14 P: 13 Q: 6 CC for partial structure against native data = 17.66 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.705, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.816, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.886, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.876, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.871, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.865, Connect. = 0.798 for dens.mod. cycle 6 = 0.300, Contrast = 0.859, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.854, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.848, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.845, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2133 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 434 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.780 2.025 -0.074 0.582 1.000 0.600 N 1.494 B: 13 11.130 1.933 0.202 0.366 1.000 0.500 CB 1.597 C: 16 30.999 2.213 0.831 0.812 0.933 0.733 CB 1.612 D: 11 14.517 1.917 0.503 0.756 1.000 0.800 CB 1.268 E: 8 4.531 2.036 0.014 0.462 0.714 0.286 CB 1.208 F: 6 10.023 2.149 0.446 0.641 0.800 0.600 CB 1.579 G: 11 18.872 1.978 0.501 0.828 1.000 0.800 O 1.513 10 residues pruned to eliminate duplicates H: 7 6.059 2.092 -0.051 0.848 0.833 0.833 CB 1.109 I: 10 5.542 1.790 0.374 0.483 0.778 0.556 CB 0.982 8 residues pruned to eliminate duplicates J: 6 8.317 2.079 0.387 0.625 0.800 0.400 CB 1.433 8 residues pruned to eliminate duplicates K: 6 11.041 2.331 0.790 0.624 0.600 0.400 CB 1.754 6 residues pruned to eliminate duplicates L: 9 16.751 1.939 0.363 0.828 1.000 0.750 N 1.688 6 residues pruned to eliminate duplicates M: 11 26.724 2.134 0.816 0.904 1.000 0.700 CB 1.553 9 residues pruned to eliminate duplicates N: 7 11.562 1.903 0.887 0.685 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates O: 6 4.425 1.723 0.530 0.865 0.600 0.400 N 0.916 P: 11 6.443 1.935 0.213 0.455 0.800 0.400 CB 1.136 Q: 18 28.748 2.072 0.575 0.836 0.941 0.647 CB 1.700 18 residues pruned to eliminate duplicates R: 9 9.025 1.589 0.632 0.856 1.000 0.875 CB 0.907 S: 6 8.228 1.901 0.433 0.859 0.800 0.600 CB 1.242 T: 10 15.964 1.980 0.459 0.878 1.000 0.889 CB 1.337 10 residues pruned to eliminate duplicates U: 8 14.119 1.908 0.445 0.806 1.000 0.429 CB 1.483 V: 10 7.663 1.886 0.168 0.344 0.889 0.556 CB 1.545 W: 13 7.813 1.904 0.077 0.476 0.833 0.500 CB 1.351 X: 6 6.403 1.858 0.274 0.672 0.800 0.800 CA 1.290 Y: 8 9.987 1.993 0.653 0.762 0.857 0.429 CB 1.059 Z: 7 7.092 1.787 0.223 0.683 1.000 0.667 CB 1.120 Z: 11 11.818 1.749 0.727 0.756 0.900 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 6 6.416 2.069 -0.084 0.433 1.000 0.200 N 1.623 Z: 9 13.742 2.197 0.265 0.775 0.875 0.750 CB 1.568 13 residues pruned to eliminate duplicates 6 1.692 1.635 0.988 0.284 0.800 0.800 CB 0.371 ? Z: 9 6.347 1.860 0.128 0.507 0.875 0.750 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 3.933 1.843 0.090 0.265 0.800 0.600 CB 1.431 Z: 13 18.102 1.958 0.683 0.796 0.917 0.583 N 1.335 13 residues pruned to eliminate duplicates Z: 9 8.824 2.249 -0.228 0.576 1.000 0.500 CB 1.670 9 residues pruned to eliminate duplicates Z: 7 2.583 1.748 -0.199 0.346 0.667 0.333 N 1.336 Z: 13 10.383 1.590 0.487 0.819 0.917 0.667 CB 1.048 Z: 15 10.567 1.936 0.461 0.519 0.857 0.714 CB 1.143 10 residues pruned to eliminate duplicates Z: 7 2.355 1.739 0.556 0.230 0.500 0.333 CB 0.973 Z: 11 14.747 1.885 0.460 0.836 1.000 0.600 CB 1.268 11 residues pruned to eliminate duplicates Z: 13 6.550 1.952 0.131 0.294 0.833 0.333 CB 1.295 Z: 8 4.350 1.645 -0.063 0.470 0.857 0.571 CB 1.284 Z: 8 5.139 1.796 0.101 0.393 0.857 0.571 CB 1.283 8 residues pruned to eliminate duplicates Z: 7 4.617 1.667 0.054 0.610 1.000 0.833 CB 0.966 7 residues pruned to eliminate duplicates Z: 7 7.855 2.141 -0.169 0.679 1.000 0.833 CB 1.529 7 residues pruned to eliminate duplicates Z: 6 3.946 1.923 0.233 0.364 0.600 0.400 CA 1.437 9 residues pruned to eliminate duplicates Z: 9 2.745 1.905 -0.139 0.202 0.875 0.625 CB 0.963 Z: 7 8.393 1.727 0.641 0.540 0.833 0.667 CB 1.395 6 residues pruned to eliminate duplicates Z: 9 5.459 1.683 0.727 0.698 0.875 0.500 CB 0.634 Z: 7 5.778 1.680 0.493 0.602 0.667 0.500 CB 1.281 3 residues pruned to eliminate duplicates Z: 8 3.916 2.052 -0.020 0.322 0.714 0.571 CB 1.253 Z: 10 8.148 1.863 0.073 0.469 1.000 0.667 CB 1.402 7 residues pruned to eliminate duplicates Z: 6 3.648 1.733 0.721 0.621 0.600 0.600 CB 0.813 Z: 14 11.167 1.926 0.313 0.490 0.923 0.692 CB 1.340 14 residues pruned to eliminate duplicates Z: 7 10.380 1.966 0.281 0.816 1.000 0.833 CA 1.279 Z: 6 3.513 1.871 -0.375 0.674 0.800 0.400 CA 1.429 Z: 6 2.553 1.600 0.728 0.676 0.400 0.400 CB 0.878 Z: 8 5.958 1.658 0.843 0.637 0.714 0.571 CB 0.907 Z: 12 19.314 2.172 0.619 0.739 0.909 0.545 CB 1.470 12 residues pruned to eliminate duplicates Z: 9 9.228 1.585 0.684 0.707 0.875 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 9 2.743 1.851 -0.117 0.251 0.625 0.375 CB 1.265 9 residues pruned to eliminate duplicates Z: 6 2.217 1.994 0.106 0.335 0.600 0.400 CB 0.897 8 residues pruned to eliminate duplicates Z: 6 6.684 1.914 0.981 0.631 0.800 0.600 CB 0.871 Z: 7 8.866 1.795 0.436 0.770 1.000 0.667 O 1.106 Z: 19 8.901 1.926 0.420 0.315 0.667 0.389 CB 1.411 19 residues pruned to eliminate duplicates Z: 7 6.049 1.694 0.481 0.672 1.000 0.500 CB 0.840 Z: 8 8.702 2.017 0.133 0.738 0.857 0.714 CB 1.357 8 residues pruned to eliminate duplicates Z: 12 16.633 1.821 0.419 0.845 0.909 0.455 O 1.587 10 residues pruned to eliminate duplicates Z: 8 10.610 1.960 0.590 0.864 1.000 0.857 CB 0.943 9 residues pruned to eliminate duplicates Z: 12 18.748 1.745 0.687 0.858 1.000 0.545 O 1.414 12 residues pruned to eliminate duplicates Z: 8 12.263 1.894 0.746 0.779 1.000 0.429 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 10.863 2.328 0.116 0.510 1.000 0.714 CB 1.566 8 residues pruned to eliminate duplicates Z: 8 10.681 1.879 0.403 0.667 1.000 0.714 CB 1.312 Z: 10 4.263 1.718 -0.051 0.506 0.889 0.556 CB 0.975 Z: 6 3.711 1.722 -0.230 0.819 1.000 1.000 CB 0.950 4 residues pruned to eliminate duplicates 6 1.857 1.718 0.167 0.320 0.400 0.400 CB 1.262 ? Z: 6 8.650 1.863 0.740 0.386 1.000 0.400 CA 1.347 Z: 13 4.409 2.013 0.195 0.360 0.750 0.583 CB 0.821 Z: 12 5.069 1.794 -0.133 0.292 1.000 0.455 CB 1.240 5 residues pruned to eliminate duplicates Z: 13 15.421 1.857 0.649 0.879 0.833 0.583 N 1.266 13 residues pruned to eliminate duplicates Z: 7 6.752 1.710 0.185 0.793 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 6 5.670 1.786 0.385 0.799 0.800 0.800 CB 0.987 6 residues pruned to eliminate duplicates Z: 10 9.537 2.140 0.035 0.648 0.889 0.889 CB 1.408 10 residues pruned to eliminate duplicates Z: 7 5.749 1.594 0.660 0.486 0.833 0.333 N 1.079 Z: 10 6.901 1.622 0.447 0.781 0.889 0.667 CB 0.861 13 residues pruned to eliminate duplicates Z: 8 5.316 1.840 0.466 0.387 0.857 0.571 CB 0.979 8 residues pruned to eliminate duplicates Z: 15 9.828 1.945 0.422 0.769 0.857 0.643 CB 0.873 15 residues pruned to eliminate duplicates Z: 8 2.243 1.529 0.066 0.311 0.571 0.286 CB 1.123 Z: 10 12.783 2.158 0.064 0.577 1.000 0.556 CA 1.724 9 residues pruned to eliminate duplicates Z: 9 8.604 1.977 0.241 0.498 0.875 0.500 N 1.421 7 residues pruned to eliminate duplicates Z: 9 13.207 1.730 0.516 0.822 0.875 0.625 N 1.540 10 residues pruned to eliminate duplicates Z: 12 9.222 1.595 0.612 0.587 0.818 0.364 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 3.523 1.654 0.095 0.318 0.800 0.200 CB 1.329 Z: 8 4.323 1.657 0.605 0.298 0.857 0.571 CB 0.898 Z: 20 11.054 2.055 0.286 0.411 0.737 0.316 CB 1.429 23 residues pruned to eliminate duplicates Z: 11 6.883 1.858 0.138 0.830 0.900 0.600 CB 0.860 17 residues pruned to eliminate duplicates Z: 9 6.433 1.561 0.525 0.501 0.875 0.625 O 1.091 Z: 8 10.074 1.873 0.266 0.825 0.857 0.857 CB 1.413 8 residues pruned to eliminate duplicates Z: 10 3.346 1.640 -0.158 0.426 0.778 0.556 CB 1.122 Z: 11 11.411 2.027 0.074 0.518 1.000 0.700 CB 1.628 11 residues pruned to eliminate duplicates Z: 6 2.440 1.361 0.532 0.292 0.800 0.600 CB 0.827 Z: 8 5.817 2.029 0.315 0.387 0.714 0.571 CB 1.301 Z: 7 6.467 1.713 0.284 0.664 1.000 1.000 CB 1.032 Z: 11 5.796 1.619 0.168 0.562 1.000 0.300 CB 0.912 11 residues pruned to eliminate duplicates Z: 6 5.510 1.707 0.374 0.646 0.800 0.800 O 1.145 5 residues pruned to eliminate duplicates Z: 10 11.397 1.919 0.575 0.588 0.889 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 6 2.591 1.711 0.513 0.397 0.600 0.400 CB 0.832 Z: 7 5.064 1.739 0.503 0.367 0.667 0.500 CB 1.368 Z: 11 7.525 1.758 0.381 0.408 0.700 0.500 CB 1.541 9 residues pruned to eliminate duplicates Z: 10 11.362 1.697 0.700 0.776 0.889 0.556 CB 1.158 Z: 8 6.088 2.094 0.090 0.497 0.571 0.286 N 1.769 Z: 11 6.346 1.936 0.206 0.523 0.700 0.500 CB 1.200 7 residues pruned to eliminate duplicates Z: 17 7.040 1.744 0.127 0.335 0.812 0.562 CB 1.320 19 residues pruned to eliminate duplicates Z: 9 8.674 1.716 0.730 0.658 0.750 0.500 CB 1.190 8 residues pruned to eliminate duplicates Z: 7 7.496 1.809 0.396 0.748 0.667 0.333 CB 1.456 Z: 7 2.766 1.702 -0.102 0.453 0.667 0.500 CB 1.163 Z: 8 9.657 1.958 0.274 0.846 1.000 1.000 CB 1.087 14 residues pruned to eliminate duplicates Z: 12 18.959 1.956 0.834 0.878 0.909 0.727 CB 1.272 12 residues pruned to eliminate duplicates Z: 9 4.658 1.692 0.033 0.389 1.000 0.375 CB 1.060 Z: 10 4.396 1.547 0.594 0.358 0.889 0.444 CB 0.779 Z: 12 6.285 1.985 0.091 0.356 0.727 0.545 CB 1.405 12 residues pruned to eliminate duplicates Z: 14 7.784 1.970 0.144 0.392 0.846 0.462 CB 1.270 21 residues pruned to eliminate duplicates Z: 7 7.612 1.941 0.094 0.718 0.833 0.667 N 1.442 7 residues pruned to eliminate duplicates Z: 11 19.362 1.994 0.713 0.706 1.000 0.400 N 1.486 11 residues pruned to eliminate duplicates Z: 12 13.886 1.723 0.424 0.804 0.909 0.636 O 1.440 12 residues pruned to eliminate duplicates Z: 8 7.841 2.009 0.720 0.688 0.857 0.857 CB 0.842 8 residues pruned to eliminate duplicates Z: 11 5.144 1.747 0.715 0.729 0.600 0.400 CB 0.736 11 residues pruned to eliminate duplicates Z: 8 5.115 1.644 0.380 0.810 0.857 0.571 CB 0.759 8 residues pruned to eliminate duplicates Z: 8 8.581 1.778 0.626 0.308 1.000 0.571 CA 1.388 Z: 6 2.701 1.474 0.371 0.447 1.000 0.800 N 0.632 Z: 7 4.109 1.554 0.109 0.262 1.000 0.500 C 1.277 Z: 6 6.110 1.325 0.832 0.852 1.000 0.800 CA 0.832 Z: 15 10.180 1.917 0.589 0.800 0.929 0.429 CB 0.740 14 residues pruned to eliminate duplicates Z: 9 2.574 1.673 -0.039 0.511 0.750 0.750 CB 0.746 8 residues pruned to eliminate duplicates Z: 8 4.524 1.671 0.282 0.769 0.857 0.571 CB 0.733 8 residues pruned to eliminate duplicates Z: 13 7.906 1.752 0.120 0.399 1.000 0.667 CB 1.293 14 residues pruned to eliminate duplicates Z: 9 7.544 1.898 0.150 0.568 1.000 0.875 O 1.144 Z: 9 8.673 1.744 0.207 0.695 1.000 0.750 CB 1.219 12 residues pruned to eliminate duplicates Z: 10 5.304 1.156 0.566 0.685 1.000 0.556 CB 0.825 Z: 7 6.007 1.669 0.285 0.639 1.000 0.833 CB 1.003 6 residues pruned to eliminate duplicates Z: 23 8.665 1.954 0.186 0.383 0.955 0.591 CB 0.946 21 residues pruned to eliminate duplicates 6 1.710 1.706 0.382 0.833 0.800 0.800 CB 0.304 ? Z: 6 2.691 1.823 -0.100 0.343 0.800 0.400 CB 1.087 6 residues pruned to eliminate duplicates Z: 11 8.366 1.792 0.104 0.499 1.000 0.600 CB 1.338 6 residues pruned to eliminate duplicates Z: 11 10.673 1.817 0.539 0.628 0.900 0.400 CB 1.189 11 residues pruned to eliminate duplicates Z: 6 2.789 1.253 0.969 0.480 0.800 0.600 CB 0.645 Z: 8 3.413 1.664 0.228 0.401 0.857 0.571 CB 0.817 Z: 7 5.675 1.870 0.644 0.392 0.833 0.333 C 1.014 7 residues pruned to eliminate duplicates Z: 8 6.166 1.788 0.272 0.491 0.857 0.429 CB 1.207 8 residues pruned to eliminate duplicates Z: 7 5.780 1.806 0.094 0.564 1.000 0.333 CB 1.123 6 1.570 1.060 0.154 0.481 1.000 0.800 CB 0.585 ? Z: 7 5.169 1.523 0.183 0.688 0.833 0.500 CB 1.183 12 residues pruned to eliminate duplicates Z: 11 4.988 1.787 0.109 0.608 0.800 0.600 CB 0.898 Z: 7 2.361 1.540 0.428 0.237 0.500 0.333 O 1.189 Z: 9 4.315 1.622 0.489 0.293 0.875 0.375 CB 0.910 Z: 6 4.210 1.810 0.191 0.382 0.800 0.400 CB 1.237 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 10.250 2.183 -0.073 0.621 0.889 0.556 CB 1.694 Z: 7 4.992 1.596 0.281 0.318 1.000 0.333 CB 1.219 10 residues pruned to eliminate duplicates Z: 6 4.283 1.606 0.491 0.350 1.000 0.600 CB 0.941 Z: 6 4.201 1.391 0.501 0.396 1.000 0.600 N 1.004 6 residues pruned to eliminate duplicates Z: 12 7.763 1.860 0.274 0.375 0.818 0.455 CB 1.380 12 residues pruned to eliminate duplicates Z: 12 8.572 1.780 0.157 0.411 0.909 0.545 CB 1.516 12 residues pruned to eliminate duplicates Z: 16 9.192 1.821 0.040 0.392 1.000 0.400 O 1.406 16 residues pruned to eliminate duplicates Z: 15 7.539 1.833 0.139 0.296 0.929 0.429 CB 1.306 15 residues pruned to eliminate duplicates Z: 9 6.677 2.201 -0.010 0.336 0.875 0.500 CB 1.480 9 residues pruned to eliminate duplicates Z: 8 6.240 2.182 -0.079 0.467 0.857 0.571 CB 1.416 Z: 7 5.098 1.618 0.324 0.340 1.000 0.667 CA 1.157 8 residues pruned to eliminate duplicates Z: 6 6.009 1.888 0.045 0.434 1.000 0.800 CA 1.458 6 residues pruned to eliminate duplicates Z: 8 15.169 2.406 0.160 0.580 1.000 0.714 CB 1.903 8 residues pruned to eliminate duplicates Z: 19 12.484 2.065 0.252 0.333 0.833 0.389 CB 1.639 19 residues pruned to eliminate duplicates Z: 20 13.552 2.067 0.227 0.358 0.895 0.474 CB 1.596 20 residues pruned to eliminate duplicates Z: 14 9.680 2.054 0.415 0.410 0.769 0.538 CB 1.320 14 residues pruned to eliminate duplicates Z: 6 3.736 1.761 0.202 0.125 0.800 0.000 O 1.579 6 residues pruned to eliminate duplicates Z: 10 11.609 1.937 0.138 0.722 0.889 0.333 O 1.616 10 residues pruned to eliminate duplicates Z: 9 10.837 1.800 0.789 0.697 0.750 0.500 CB 1.326 8 residues pruned to eliminate duplicates Z: 12 20.108 1.788 0.600 0.909 1.000 0.636 CB 1.504 13 residues pruned to eliminate duplicates Z: 12 15.524 1.783 0.448 0.870 0.909 0.727 CB 1.456 12 residues pruned to eliminate duplicates Z: 11 16.821 1.863 0.488 0.865 0.900 0.700 O 1.562 11 residues pruned to eliminate duplicates Z: 12 9.320 1.739 0.633 0.692 0.909 0.364 CB 0.913 12 residues pruned to eliminate duplicates Z: 12 13.717 1.813 0.457 0.729 1.000 0.636 CB 1.273 12 residues pruned to eliminate duplicates Z: 9 5.085 1.576 0.302 0.392 0.875 0.375 CB 1.123 6 residues pruned to eliminate duplicates Z: 10 11.238 1.725 0.248 0.721 1.000 0.556 CB 1.426 8 residues pruned to eliminate duplicates Z: 10 7.624 1.649 0.283 0.773 0.778 0.556 N 1.213 10 residues pruned to eliminate duplicates Z: 8 10.878 1.791 0.773 0.788 0.714 0.571 CB 1.408 8 residues pruned to eliminate duplicates Z: 7 11.969 1.884 0.409 0.783 1.000 0.500 CB 1.435 7 residues pruned to eliminate duplicates Z: 11 11.731 1.776 0.420 0.753 0.800 0.700 CA 1.467 13 residues pruned to eliminate duplicates Z: 12 9.708 1.706 0.203 0.706 0.909 0.455 CB 1.300 12 residues pruned to eliminate duplicates Z: 12 10.189 1.763 0.415 0.556 0.818 0.364 N 1.425 12 residues pruned to eliminate duplicates Z: 7 3.620 1.531 0.398 0.354 0.833 0.167 N 0.971 7 residues pruned to eliminate duplicates Z: 10 6.549 1.641 0.325 0.705 0.667 0.444 CB 1.249 10 residues pruned to eliminate duplicates Z: 9 6.939 1.793 0.080 0.435 1.000 0.250 CB 1.355 9 residues pruned to eliminate duplicates Z: 7 6.723 1.870 0.473 0.392 0.833 0.500 CB 1.342 Z: 8 8.232 1.898 0.643 0.806 1.000 0.857 CB 0.764 11 residues pruned to eliminate duplicates Z: 6 5.756 1.993 0.259 0.861 1.000 0.800 N 0.754 8 residues pruned to eliminate duplicates Z: 8 4.659 1.818 -0.079 0.651 0.857 0.571 CB 1.066 8 residues pruned to eliminate duplicates Z: 9 9.759 1.901 0.309 0.686 0.875 0.625 CB 1.336 7 residues pruned to eliminate duplicates Z: 9 8.780 2.019 0.272 0.730 1.000 0.375 CB 0.983 9 residues pruned to eliminate duplicates Z: 8 8.525 2.061 0.370 0.816 0.857 0.571 CB 1.012 8 residues pruned to eliminate duplicates Z: 8 4.115 1.797 0.193 0.356 0.857 0.714 CB 0.989 3 residues pruned to eliminate duplicates Z: 12 9.901 1.788 0.326 0.815 0.818 0.545 CB 1.170 12 residues pruned to eliminate duplicates Z: 8 2.718 1.832 0.094 0.484 0.714 0.286 CB 0.729 8 residues pruned to eliminate duplicates Z: 6 3.511 2.098 0.231 0.361 0.600 0.000 CA 1.176 Z: 10 9.863 1.651 0.676 0.725 0.778 0.444 N 1.247 16 residues pruned to eliminate duplicates Z: 9 5.156 1.977 0.360 0.534 0.500 0.375 CB 1.311 9 residues pruned to eliminate duplicates Z: 13 11.323 1.813 0.359 0.736 0.750 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 14 9.053 1.759 0.301 0.519 0.846 0.385 CB 1.272 13 residues pruned to eliminate duplicates Z: 8 11.280 2.008 0.075 0.859 1.000 0.714 CB 1.453 8 residues pruned to eliminate duplicates Z: 6 6.244 1.790 0.403 0.566 1.000 0.800 CB 1.042 6 residues pruned to eliminate duplicates Z: 7 5.398 1.923 0.300 0.369 0.833 0.500 CB 1.217 7 residues pruned to eliminate duplicates Z: 12 7.494 2.002 0.094 0.412 0.818 0.545 CB 1.383 12 residues pruned to eliminate duplicates Z: 20 7.544 1.967 0.394 0.297 0.737 0.421 CB 1.076 19 residues pruned to eliminate duplicates Z: 8 10.664 2.023 0.452 0.740 0.857 0.857 CB 1.290 9 residues pruned to eliminate duplicates Z: 10 6.206 1.788 0.092 0.434 0.889 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 16 8.513 1.967 0.188 0.321 0.867 0.533 CB 1.322 16 residues pruned to eliminate duplicates Z: 23 8.424 1.943 0.146 0.280 0.864 0.545 CB 1.198 22 residues pruned to eliminate duplicates Z: 6 4.591 2.084 0.259 0.249 0.800 0.800 CB 1.306 6 residues pruned to eliminate duplicates Z: 13 4.679 1.931 0.312 0.282 0.583 0.417 CB 1.168 13 residues pruned to eliminate duplicates Z: 26 12.121 1.985 0.338 0.412 0.840 0.440 CB 1.192 26 residues pruned to eliminate duplicates Z: 9 4.228 1.908 0.009 0.195 0.875 0.625 CB 1.278 9 residues pruned to eliminate duplicates Z: 12 5.730 1.954 0.306 0.274 0.636 0.273 CB 1.375 12 residues pruned to eliminate duplicates Z: 15 8.538 1.975 0.394 0.521 0.786 0.429 CB 1.033 15 residues pruned to eliminate duplicates Z: 25 11.637 2.000 0.225 0.413 0.875 0.500 CB 1.213 25 residues pruned to eliminate duplicates Z: 26 8.335 1.955 0.477 0.361 0.800 0.480 CB 0.838 26 residues pruned to eliminate duplicates Z: 11 6.661 1.992 0.166 0.682 0.800 0.500 CB 0.959 11 residues pruned to eliminate duplicates Z: 14 6.366 1.975 0.507 0.436 0.846 0.308 CB 0.749 14 residues pruned to eliminate duplicates Z: 18 6.608 1.887 0.261 0.428 0.706 0.353 CB 1.028 16 residues pruned to eliminate duplicates Z: 16 15.294 1.930 0.651 0.687 1.000 0.333 CB 1.044 16 residues pruned to eliminate duplicates Z: 28 15.864 1.952 0.586 0.449 0.926 0.444 CB 1.122 31 residues pruned to eliminate duplicates Z: 15 13.930 1.961 0.631 0.742 0.929 0.500 CB 1.010 15 residues pruned to eliminate duplicates Z: 15 12.821 1.892 0.704 0.753 1.000 0.500 CB 0.848 15 residues pruned to eliminate duplicates Z: 7 6.359 1.828 0.362 0.547 0.833 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 9 3.607 1.685 0.625 0.252 0.750 0.375 CB 0.825 9 residues pruned to eliminate duplicates Z: 16 4.839 1.703 0.519 0.309 0.800 0.467 CB 0.746 Z: 6 5.310 1.312 1.218 0.310 1.000 0.400 CB 1.008 6 residues pruned to eliminate duplicates Z: 6 2.677 1.606 0.355 0.240 0.800 0.200 CB 0.930 7 residues pruned to eliminate duplicates Z: 7 14.024 2.210 0.399 0.667 1.000 0.333 CA 1.587 7 residues pruned to eliminate duplicates Z: 11 10.525 1.745 0.471 0.725 1.000 0.200 CB 1.058 11 residues pruned to eliminate duplicates Z: 12 15.647 2.115 0.685 0.633 0.818 0.273 CB 1.429 12 residues pruned to eliminate duplicates Z: 17 28.952 2.107 0.832 0.809 0.938 0.562 CB 1.528 17 residues pruned to eliminate duplicates Z: 11 10.576 1.888 0.569 0.499 0.900 0.500 CB 1.256 11 residues pruned to eliminate duplicates Z: 19 33.734 2.191 0.717 0.778 0.944 0.722 CA 1.751 19 residues pruned to eliminate duplicates Z: 17 29.651 2.146 0.775 0.764 1.000 0.562 CA 1.540 17 residues pruned to eliminate duplicates Z: 18 32.458 2.184 0.785 0.783 0.882 0.706 N 1.784 18 residues pruned to eliminate duplicates Z: 15 23.770 2.042 0.658 0.713 0.929 0.643 CA 1.667 15 residues pruned to eliminate duplicates Z: 19 25.741 2.143 0.585 0.800 0.889 0.667 CB 1.547 19 residues pruned to eliminate duplicates Z: 12 23.949 1.888 0.889 0.861 1.000 0.636 CA 1.488 12 residues pruned to eliminate duplicates Z: 13 30.183 1.980 1.079 0.903 1.000 0.833 CB 1.508 13 residues pruned to eliminate duplicates Z: 13 25.038 1.948 0.733 0.802 1.000 0.750 N 1.644 13 residues pruned to eliminate duplicates Z: 9 10.146 2.043 0.698 0.533 1.000 0.750 N 1.000 9 residues pruned to eliminate duplicates Z: 9 7.660 1.873 0.459 0.485 0.875 0.750 CB 1.149 9 residues pruned to eliminate duplicates Z: 19 35.823 2.191 0.808 0.863 1.000 0.889 CB 1.564 19 residues pruned to eliminate duplicates Z: 8 7.030 1.747 0.395 0.421 1.000 0.571 CB 1.183 Z: 9 13.551 1.812 0.581 0.782 1.000 0.625 CA 1.305 14 residues pruned to eliminate duplicates Z: 9 11.230 1.807 0.357 0.761 1.000 0.625 N 1.284 9 residues pruned to eliminate duplicates Z: 7 9.540 2.014 0.324 0.544 1.000 0.333 CB 1.398 7 residues pruned to eliminate duplicates Z: 7 6.799 1.798 0.526 0.486 0.833 0.167 N 1.231 7 residues pruned to eliminate duplicates Z: 7 11.062 2.065 0.581 0.694 0.833 0.333 CB 1.391 Z: 8 16.115 1.942 0.666 0.773 1.000 1.000 O 1.479 14 residues pruned to eliminate duplicates Z: 6 9.585 1.821 0.696 0.747 0.800 0.600 O 1.392 6 residues pruned to eliminate duplicates Z: 10 17.030 2.146 0.306 0.585 1.000 0.667 CB 1.868 10 residues pruned to eliminate duplicates Z: 10 16.511 2.150 0.357 0.560 1.000 0.444 CB 1.779 10 residues pruned to eliminate duplicates Z: 10 13.571 2.092 0.382 0.523 1.000 0.667 CB 1.529 24 residues pruned to eliminate duplicates Z: 13 12.978 2.107 0.231 0.524 0.917 0.667 CB 1.539 11 residues pruned to eliminate duplicates Z: 8 8.190 1.873 0.491 0.705 0.714 0.571 CA 1.287 18 residues pruned to eliminate duplicates Z: 7 8.711 1.735 0.515 0.823 0.833 0.667 CA 1.227 7 residues pruned to eliminate duplicates Z: 8 6.133 1.671 0.783 0.701 0.714 0.571 CB 0.907 8 residues pruned to eliminate duplicates Z: 8 9.050 1.848 0.474 0.585 0.857 0.571 CA 1.350 8 residues pruned to eliminate duplicates Z: 8 8.485 1.848 0.500 0.578 0.857 0.429 CA 1.252 8 residues pruned to eliminate duplicates Z: 9 5.499 1.564 0.835 0.201 0.750 0.375 N 1.288 Z: 11 9.669 1.587 0.620 0.719 0.900 0.400 CB 1.084 14 residues pruned to eliminate duplicates Z: 13 9.619 1.699 0.684 0.587 1.000 0.417 CB 0.893 12 residues pruned to eliminate duplicates Z: 10 10.154 1.666 0.803 0.768 1.000 0.889 CB 0.889 14 residues pruned to eliminate duplicates Z: 9 10.585 1.636 0.806 0.774 1.000 0.625 CB 0.995 9 residues pruned to eliminate duplicates Z: 10 7.618 1.710 0.536 0.550 0.889 0.444 CB 1.035 10 residues pruned to eliminate duplicates Z: 8 6.502 2.097 0.319 0.446 0.714 0.286 CB 1.315 Z: 9 9.704 1.945 0.990 0.692 1.000 0.250 CB 0.743 9 residues pruned to eliminate duplicates Z: 14 8.957 1.791 0.305 0.395 0.923 0.615 CB 1.286 17 residues pruned to eliminate duplicates Z: 9 6.378 1.691 0.805 0.729 0.875 0.750 CB 0.687 9 residues pruned to eliminate duplicates Z: 15 10.102 1.915 0.494 0.523 0.929 0.714 CB 0.993 15 residues pruned to eliminate duplicates Z: 16 11.127 1.909 0.509 0.476 0.933 0.600 CB 1.095 16 residues pruned to eliminate duplicates Z: 11 3.533 1.659 0.356 0.321 0.600 0.500 CB 1.008 11 residues pruned to eliminate duplicates Z: 7 5.794 1.730 0.704 0.543 0.833 0.333 CB 0.923 7 residues pruned to eliminate duplicates Z: 13 9.855 2.055 0.510 0.441 0.667 0.500 N 1.462 13 residues pruned to eliminate duplicates Z: 9 9.467 2.150 0.456 0.572 0.750 0.500 CA 1.330 9 residues pruned to eliminate duplicates Z: 9 20.379 2.195 0.591 0.713 1.000 0.750 CB 1.700 12 residues pruned to eliminate duplicates Z: 11 16.058 2.001 0.416 0.831 1.000 0.800 CB 1.347 11 residues pruned to eliminate duplicates Z: 8 11.083 2.075 0.739 0.615 0.857 0.286 CB 1.214 Z: 10 10.699 2.100 0.374 0.739 0.889 0.556 CB 1.122 Z: 9 13.163 1.975 0.552 0.810 0.875 0.625 CB 1.325 10 residues pruned to eliminate duplicates Z: 9 16.374 2.103 0.691 0.795 1.000 0.500 CB 1.257 9 residues pruned to eliminate duplicates Z: 11 11.903 2.064 0.389 0.758 0.800 0.300 CB 1.305 11 residues pruned to eliminate duplicates Z: 11 8.677 2.038 0.610 0.478 0.900 0.300 CB 0.950 11 residues pruned to eliminate duplicates Z: 8 10.174 1.725 0.858 0.604 0.857 0.571 CB 1.268 Z: 8 12.999 1.706 0.702 0.781 1.000 0.714 O 1.321 8 residues pruned to eliminate duplicates Z: 8 10.337 1.726 0.576 0.724 0.857 0.571 CB 1.369 8 residues pruned to eliminate duplicates Z: 8 11.832 1.761 0.465 0.732 1.000 0.857 CB 1.408 8 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 18 B: 6 C: 24 D: 12 E: 11 F: 19 G: 17 H: 28 I: 19 J: 9 K: 13 L: 13 M: 14 N: 9 O: 8 CC for partial structure against native data = 15.12 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.822, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.884, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.874, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.870, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.862, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.856, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.850, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.845, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.839, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2134 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 447 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 28.038 2.196 1.185 0.899 0.917 0.750 N 1.315 B: 11 18.608 1.994 1.018 0.801 0.900 0.700 N 1.249 11 residues pruned to eliminate duplicates C: 13 11.092 2.035 0.296 0.396 0.917 0.583 CB 1.478 D: 8 9.863 2.092 0.115 0.695 0.857 0.714 CB 1.561 E: 6 6.437 2.133 -0.140 0.840 1.000 0.800 CB 1.171 6 residues pruned to eliminate duplicates F: 10 10.217 2.118 0.487 0.832 0.889 0.667 CB 0.913 8 residues pruned to eliminate duplicates G: 6 4.880 1.560 0.789 0.693 0.800 0.600 O 0.820 H: 6 10.488 2.086 0.575 0.707 0.800 0.600 CB 1.479 I: 6 6.059 2.023 -0.257 0.689 1.000 0.600 N 1.517 J: 13 17.660 1.859 0.594 0.859 0.833 0.583 CA 1.519 K: 6 7.791 1.946 0.466 0.863 0.600 0.600 N 1.493 6 residues pruned to eliminate duplicates L: 12 7.539 1.718 0.449 0.710 0.909 0.545 CB 0.830 M: 6 12.232 2.317 0.069 0.817 1.000 0.800 CB 1.676 6 residues pruned to eliminate duplicates 6 1.194 1.875 -0.100 0.319 0.600 0.400 CB 0.644 ? N: 7 15.168 2.071 0.610 0.828 0.833 0.833 N 1.678 O: 6 6.058 1.781 0.700 0.519 0.800 0.400 CB 1.098 P: 7 5.829 1.869 0.538 0.642 0.833 0.333 CB 0.870 6 residues pruned to eliminate duplicates Q: 13 6.938 1.642 0.079 0.403 1.000 0.500 CB 1.252 R: 12 19.420 1.941 0.887 0.821 0.909 0.727 CB 1.331 12 residues pruned to eliminate duplicates S: 6 4.600 1.996 0.014 0.408 0.800 0.400 CB 1.401 6 residues pruned to eliminate duplicates T: 6 7.774 1.762 0.453 0.805 0.800 0.400 CB 1.300 U: 14 26.241 1.998 0.718 0.783 1.000 0.846 CB 1.652 13 residues pruned to eliminate duplicates V: 9 15.319 1.733 0.713 0.865 1.000 0.875 CA 1.336 7 residues pruned to eliminate duplicates W: 8 6.534 2.042 0.570 0.416 0.571 0.429 CB 1.472 X: 6 4.463 2.086 0.848 0.517 0.800 0.400 CB 0.637 Y: 13 14.244 1.817 0.261 0.854 0.833 0.583 O 1.590 13 residues pruned to eliminate duplicates Z: 20 14.447 1.968 0.306 0.423 0.947 0.632 CB 1.475 13 residues pruned to eliminate duplicates Z: 17 24.068 2.127 0.696 0.773 0.875 0.625 CB 1.496 12 residues pruned to eliminate duplicates Z: 13 12.654 1.949 0.252 0.502 1.000 0.750 CB 1.494 13 residues pruned to eliminate duplicates Z: 7 3.304 1.692 0.161 0.280 0.833 0.500 CB 1.056 Z: 12 22.263 2.181 0.821 0.786 0.909 0.636 N 1.446 12 residues pruned to eliminate duplicates Z: 6 5.157 1.707 0.005 0.717 0.800 0.600 CB 1.381 6 residues pruned to eliminate duplicates Z: 11 4.993 1.749 0.473 0.293 0.700 0.500 CB 1.103 Z: 6 9.109 2.282 -0.119 0.793 1.000 0.800 CB 1.568 6 residues pruned to eliminate duplicates Z: 7 14.640 1.954 0.960 0.856 1.000 1.000 CB 1.151 Z: 19 7.002 1.721 0.221 0.462 0.833 0.444 CB 0.981 Z: 19 25.587 2.057 0.424 0.821 0.944 0.944 CB 1.651 19 residues pruned to eliminate duplicates Z: 6 9.297 1.954 0.646 0.673 1.000 0.800 CB 1.102 Z: 18 31.846 2.051 0.846 0.801 1.000 0.529 CB 1.568 18 residues pruned to eliminate duplicates Z: 6 3.056 1.904 -0.464 0.550 1.000 0.400 CB 1.275 13 residues pruned to eliminate duplicates Z: 11 13.826 1.906 0.495 0.838 0.700 0.600 CB 1.638 11 residues pruned to eliminate duplicates Z: 7 6.267 1.870 0.699 0.672 0.667 0.333 CB 1.031 Z: 10 16.664 1.873 0.891 0.836 0.889 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 12 4.961 1.737 0.090 0.429 0.818 0.364 CB 1.040 Z: 8 11.385 1.959 0.481 0.716 1.000 0.714 CB 1.220 9 residues pruned to eliminate duplicates Z: 11 4.982 1.538 0.589 0.282 0.700 0.400 N 1.177 Z: 6 2.749 1.728 0.013 0.595 0.800 0.400 CB 0.802 Z: 15 14.301 1.927 0.732 0.783 0.786 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 9 7.202 1.556 0.380 0.523 0.875 0.375 N 1.325 Z: 8 12.957 1.823 0.556 0.772 0.857 0.714 N 1.584 9 residues pruned to eliminate duplicates Z: 20 8.863 1.939 0.102 0.349 0.842 0.474 CB 1.331 20 residues pruned to eliminate duplicates Z: 8 4.593 1.769 0.308 0.298 0.714 0.286 N 1.316 Z: 7 3.875 1.638 0.557 0.145 1.000 0.667 N 0.962 Z: 6 4.853 1.564 0.690 0.335 0.800 0.200 N 1.229 Z: 7 2.642 1.648 0.001 0.281 0.833 0.333 N 1.005 Z: 9 12.813 1.824 0.452 0.826 1.000 0.625 CB 1.291 5 residues pruned to eliminate duplicates Z: 7 2.790 1.688 0.072 0.244 0.833 0.333 CB 1.015 Z: 9 5.339 1.817 0.423 0.462 1.000 0.375 CB 0.759 Z: 10 5.578 1.832 0.845 0.307 0.667 0.444 CB 1.022 10 residues pruned to eliminate duplicates Z: 10 11.951 2.205 0.408 0.823 0.778 0.667 CB 1.247 10 residues pruned to eliminate duplicates Z: 9 6.525 1.854 0.202 0.282 0.875 0.250 O 1.511 Z: 6 2.462 1.614 0.609 0.439 1.000 0.800 CB 0.452 Z: 8 5.320 1.662 0.198 0.382 1.000 0.429 CB 1.145 Z: 6 6.351 1.777 0.746 0.566 1.000 0.600 CB 0.859 Z: 6 6.460 1.534 0.385 0.676 1.000 0.600 C 1.156 Z: 9 5.756 1.697 0.295 0.480 0.875 0.375 CB 1.079 9 residues pruned to eliminate duplicates Z: 9 5.151 1.796 0.210 0.411 0.875 0.500 CB 1.051 6 residues pruned to eliminate duplicates Z: 7 10.102 1.852 0.423 0.824 0.833 0.500 CA 1.418 6 residues pruned to eliminate duplicates Z: 6 4.455 1.642 0.418 0.470 0.600 0.600 N 1.470 Z: 8 5.756 2.129 0.274 0.251 0.714 0.429 CB 1.496 8 residues pruned to eliminate duplicates Z: 8 4.148 2.095 0.267 0.265 0.857 0.429 CB 0.901 Z: 6 2.642 1.642 0.439 0.277 1.000 0.800 CB 0.643 5 residues pruned to eliminate duplicates Z: 7 6.280 1.687 0.667 0.773 0.833 0.833 CB 0.859 7 residues pruned to eliminate duplicates Z: 12 20.509 1.938 0.498 0.893 0.909 0.636 CB 1.682 12 residues pruned to eliminate duplicates Z: 9 4.660 1.950 0.636 0.864 1.000 0.750 CB 0.379 Z: 6 8.186 1.917 1.194 0.625 1.000 0.600 CB 0.774 Z: 12 19.772 2.145 0.566 0.827 0.909 0.727 CB 1.471 12 residues pruned to eliminate duplicates Z: 10 4.982 1.793 0.472 0.666 0.889 0.778 CB 0.607 10 residues pruned to eliminate duplicates Z: 7 5.010 1.462 0.332 0.388 1.000 0.333 N 1.183 Z: 6 4.122 1.742 0.147 0.659 0.600 0.400 N 1.327 6 residues pruned to eliminate duplicates Z: 12 6.224 1.888 0.487 0.426 0.909 0.455 CB 0.794 10 residues pruned to eliminate duplicates 7 1.480 1.725 0.310 0.083 0.667 0.333 CB 0.688 ? Z: 11 5.745 1.843 0.578 0.346 0.700 0.200 CB 1.054 Z: 14 10.752 1.915 0.326 0.778 0.846 0.462 CB 1.086 14 residues pruned to eliminate duplicates Z: 13 2.506 1.624 0.025 0.151 0.750 0.333 CB 0.891 Z: 6 3.826 1.538 0.469 0.480 0.800 0.600 CB 0.966 6 residues pruned to eliminate duplicates Z: 6 5.525 1.808 0.300 0.566 0.800 0.400 CB 1.233 Z: 9 6.493 1.499 0.359 0.519 0.875 0.750 N 1.263 Z: 6 5.640 1.687 -0.182 0.783 1.000 0.800 CB 1.426 Z: 8 4.646 1.708 0.241 0.422 0.714 0.571 CB 1.258 Z: 15 19.321 2.080 0.551 0.753 1.000 0.643 CB 1.277 16 residues pruned to eliminate duplicates Z: 7 4.177 1.866 0.003 0.458 0.667 0.333 CB 1.426 7 residues pruned to eliminate duplicates Z: 8 3.828 1.663 0.411 0.211 0.714 0.286 CB 1.215 Z: 7 5.331 1.791 0.270 0.592 0.833 0.667 CB 1.051 Z: 6 3.614 2.196 -0.061 0.500 0.800 0.600 CB 0.979 Z: 7 9.322 1.510 0.915 0.684 0.833 0.500 O 1.334 Z: 9 11.243 1.868 0.305 0.689 1.000 0.500 CA 1.372 7 residues pruned to eliminate duplicates Z: 11 5.506 1.849 -0.084 0.399 0.900 0.400 CB 1.271 11 residues pruned to eliminate duplicates Z: 13 13.676 1.640 0.986 0.737 0.917 0.500 CB 1.068 13 residues pruned to eliminate duplicates Z: 6 7.265 2.305 0.123 0.560 0.800 0.800 CB 1.480 12 residues pruned to eliminate duplicates Z: 7 8.105 1.705 0.213 0.597 1.000 0.667 CB 1.458 5 residues pruned to eliminate duplicates Z: 8 2.565 1.561 0.444 0.292 0.714 0.571 CB 0.760 Z: 14 7.351 1.781 0.126 0.468 1.000 0.538 CB 1.050 14 residues pruned to eliminate duplicates Z: 6 5.924 1.703 0.213 0.539 1.000 0.800 CB 1.234 Z: 15 16.446 2.077 0.441 0.785 0.929 0.429 CB 1.231 15 residues pruned to eliminate duplicates Z: 6 2.248 1.760 0.476 0.424 0.600 0.400 CB 0.698 Z: 10 13.061 1.858 0.182 0.887 0.889 0.889 O 1.608 9 residues pruned to eliminate duplicates Z: 9 5.302 1.797 0.741 0.234 0.750 0.500 CB 1.089 8 residues pruned to eliminate duplicates Z: 8 3.362 1.615 0.165 0.488 0.714 0.429 CB 0.957 8 residues pruned to eliminate duplicates Z: 6 7.005 1.948 0.230 0.520 0.800 0.400 CB 1.603 Z: 7 2.660 1.707 0.140 0.354 0.667 0.500 CB 0.979 Z: 7 2.479 1.508 0.256 0.246 0.667 0.500 CB 1.074 5 residues pruned to eliminate duplicates Z: 9 5.376 1.583 0.382 0.460 0.875 0.625 N 1.034 Z: 13 6.306 1.811 0.267 0.420 0.917 0.583 CB 0.941 13 residues pruned to eliminate duplicates Z: 6 6.376 1.646 0.191 0.809 1.000 1.000 CB 1.112 6 residues pruned to eliminate duplicates Z: 7 5.095 1.762 0.413 0.401 0.833 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 5.402 1.868 0.377 0.455 0.714 0.286 CB 1.163 Z: 11 6.795 1.906 0.135 0.576 0.900 0.400 CB 1.026 Z: 8 2.687 1.669 0.338 0.334 0.857 0.571 CB 0.636 8 residues pruned to eliminate duplicates Z: 6 5.567 1.573 0.453 0.505 1.000 0.600 N 1.084 Z: 13 12.774 1.714 0.659 0.845 0.833 0.500 O 1.157 13 residues pruned to eliminate duplicates Z: 6 3.866 1.388 0.408 0.459 0.800 0.600 C 1.153 Z: 6 3.096 1.836 0.122 0.414 0.800 0.400 CB 0.919 Z: 7 7.860 1.659 0.125 0.670 1.000 0.667 CA 1.470 7 residues pruned to eliminate duplicates Z: 7 8.568 2.003 0.175 0.635 0.833 0.667 CB 1.571 7 residues pruned to eliminate duplicates Z: 9 6.565 1.921 0.076 0.790 0.875 0.375 CB 0.995 Z: 7 2.162 1.616 0.244 0.249 0.833 0.500 CB 0.703 Z: 10 4.553 1.575 0.222 0.324 0.889 0.222 N 1.076 8 residues pruned to eliminate duplicates Z: 6 2.388 1.202 0.099 0.556 0.800 0.400 CA 0.957 6 1.047 1.176 0.766 0.149 0.600 0.600 N 0.579 ? Z: 9 16.261 1.700 1.019 0.720 1.000 0.625 O 1.373 9 residues pruned to eliminate duplicates Z: 9 6.314 1.849 0.624 0.474 0.750 0.500 CB 1.018 Z: 8 6.318 2.107 -0.286 0.435 1.000 0.286 CB 1.699 Z: 6 5.118 1.584 0.423 0.555 0.800 0.600 CB 1.203 Z: 8 10.185 1.674 0.335 0.830 1.000 0.571 CB 1.295 Using tripeptides from previous cycle as seeds Z: 10 3.962 1.560 0.251 0.393 0.556 0.556 O 1.363 10 residues pruned to eliminate duplicates Z: 6 5.154 1.773 0.511 0.322 1.000 0.400 CB 1.047 6 residues pruned to eliminate duplicates Z: 22 14.220 2.000 0.124 0.421 1.000 0.429 CB 1.498 22 residues pruned to eliminate duplicates Z: 11 8.088 2.197 0.187 0.361 0.700 0.300 CB 1.627 17 residues pruned to eliminate duplicates Z: 18 9.101 2.149 0.159 0.354 0.647 0.471 CB 1.603 18 residues pruned to eliminate duplicates Z: 12 16.880 1.886 0.309 0.860 0.909 0.545 CB 1.668 12 residues pruned to eliminate duplicates Z: 15 12.836 1.741 0.605 0.686 0.786 0.500 CB 1.317 15 residues pruned to eliminate duplicates Z: 12 23.413 1.942 0.657 0.889 1.000 0.727 CB 1.579 14 residues pruned to eliminate duplicates Z: 13 15.084 1.777 0.487 0.805 0.833 0.500 CA 1.516 13 residues pruned to eliminate duplicates Z: 14 19.531 1.826 0.592 0.827 0.923 0.692 CB 1.522 14 residues pruned to eliminate duplicates Z: 13 14.154 1.844 0.370 0.870 0.833 0.500 CB 1.416 13 residues pruned to eliminate duplicates Z: 6 13.225 1.897 0.548 0.809 1.000 0.800 CA 1.538 6 residues pruned to eliminate duplicates Z: 6 10.520 1.911 0.420 0.740 1.000 0.400 O 1.398 6 residues pruned to eliminate duplicates Z: 8 12.170 1.921 0.438 0.687 0.857 0.571 CA 1.636 8 residues pruned to eliminate duplicates Z: 8 13.340 1.891 0.666 0.737 0.857 0.714 CA 1.509 8 residues pruned to eliminate duplicates 6 1.284 2.003 0.009 0.495 0.400 0.400 N 0.713 ? Z: 10 6.015 1.676 0.345 0.414 0.778 0.444 N 1.251 Z: 7 5.156 1.716 0.315 0.650 0.667 0.333 CA 1.216 7 residues pruned to eliminate duplicates Z: 7 9.886 1.914 0.811 0.658 0.833 0.333 CB 1.206 7 residues pruned to eliminate duplicates Z: 7 10.442 1.861 0.919 0.706 0.833 0.667 CB 1.188 8 residues pruned to eliminate duplicates Z: 9 11.893 1.684 0.601 0.790 1.000 0.375 N 1.209 15 residues pruned to eliminate duplicates Z: 9 6.513 1.435 0.606 0.671 0.875 0.500 CA 0.976 8 residues pruned to eliminate duplicates Z: 10 18.645 2.098 0.714 0.858 0.889 0.444 CB 1.432 20 residues pruned to eliminate duplicates Z: 7 11.993 2.312 0.454 0.811 0.833 0.667 CB 1.333 7 residues pruned to eliminate duplicates Z: 8 15.581 2.106 0.638 0.599 1.000 0.857 N 1.552 9 residues pruned to eliminate duplicates Z: 8 11.319 2.194 0.418 0.800 1.000 0.571 CB 1.057 8 residues pruned to eliminate duplicates Z: 10 18.434 2.201 0.476 0.855 1.000 0.778 CB 1.396 10 residues pruned to eliminate duplicates Z: 10 17.184 2.241 0.649 0.813 0.889 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 15.105 2.237 0.485 0.812 0.889 0.778 CB 1.299 10 residues pruned to eliminate duplicates Z: 13 10.508 2.081 0.384 0.600 0.917 0.583 CB 1.044 13 residues pruned to eliminate duplicates Z: 6 5.223 2.023 0.569 0.147 1.000 0.400 CB 1.138 Z: 7 3.204 1.959 0.080 0.288 1.000 0.667 CB 0.784 12 residues pruned to eliminate duplicates Z: 12 8.747 2.070 0.385 0.697 0.818 0.364 CB 0.940 12 residues pruned to eliminate duplicates Z: 13 11.025 1.819 0.215 0.715 0.917 0.583 CB 1.293 9 residues pruned to eliminate duplicates Z: 9 4.126 1.537 0.421 0.742 0.875 0.500 CB 0.615 9 residues pruned to eliminate duplicates Z: 10 4.686 1.773 0.510 0.326 0.778 0.333 CB 0.909 Z: 11 12.193 1.802 0.355 0.797 0.900 0.700 CB 1.353 8 residues pruned to eliminate duplicates Z: 15 13.695 1.824 0.231 0.816 0.929 0.643 CB 1.334 27 residues pruned to eliminate duplicates Z: 11 9.982 1.797 0.274 0.781 0.900 0.800 CB 1.195 10 residues pruned to eliminate duplicates Z: 13 9.370 1.763 0.341 0.706 0.917 0.500 CB 1.034 13 residues pruned to eliminate duplicates Z: 10 9.173 1.942 0.196 0.553 0.889 0.556 CA 1.406 10 residues pruned to eliminate duplicates Z: 12 10.670 1.853 0.657 0.462 0.818 0.364 CB 1.331 11 residues pruned to eliminate duplicates Z: 15 12.966 1.871 0.344 0.775 1.000 0.714 CB 1.081 16 residues pruned to eliminate duplicates Z: 10 15.434 2.041 0.601 0.695 0.889 0.667 CA 1.482 10 residues pruned to eliminate duplicates Z: 11 12.446 1.912 0.692 0.598 0.800 0.500 CA 1.385 10 residues pruned to eliminate duplicates Z: 7 5.460 1.872 0.428 0.595 0.833 0.500 CB 0.914 9 residues pruned to eliminate duplicates Z: 6 6.916 1.891 0.646 0.808 1.000 0.800 CB 0.760 Z: 9 3.979 1.743 0.677 0.597 0.750 0.375 CB 0.585 9 residues pruned to eliminate duplicates Z: 12 3.446 1.820 0.180 0.194 0.545 0.273 CA 1.277 5 residues pruned to eliminate duplicates Z: 7 8.638 1.889 0.614 0.551 1.000 0.667 CB 1.101 13 residues pruned to eliminate duplicates Z: 7 10.970 2.112 0.514 0.703 1.000 0.667 CB 1.165 16 residues pruned to eliminate duplicates Z: 11 7.999 2.075 0.551 0.541 0.700 0.400 CB 1.079 10 residues pruned to eliminate duplicates Z: 7 5.961 2.074 -0.134 0.829 1.000 0.333 CB 1.020 7 residues pruned to eliminate duplicates Z: 18 11.344 2.077 0.285 0.597 0.765 0.412 CB 1.229 18 residues pruned to eliminate duplicates Z: 11 5.087 2.034 0.113 0.616 0.700 0.400 CB 0.910 8 residues pruned to eliminate duplicates Z: 9 5.569 1.880 0.426 0.507 0.875 0.375 CB 0.834 9 residues pruned to eliminate duplicates Z: 10 6.446 1.883 0.399 0.389 0.889 0.222 CB 1.032 10 residues pruned to eliminate duplicates Z: 30 18.343 1.976 0.484 0.535 0.931 0.517 CB 1.206 53 residues pruned to eliminate duplicates Z: 14 16.753 2.038 0.702 0.747 0.846 0.385 CB 1.269 14 residues pruned to eliminate duplicates Z: 13 20.606 2.004 0.877 0.849 0.917 0.583 CB 1.278 13 residues pruned to eliminate duplicates Z: 16 18.796 1.997 0.760 0.716 0.867 0.467 CB 1.311 16 residues pruned to eliminate duplicates Z: 21 14.738 2.000 0.314 0.599 0.900 0.400 CB 1.267 21 residues pruned to eliminate duplicates Z: 6 10.690 1.802 1.167 0.715 0.800 0.400 CB 1.260 6 residues pruned to eliminate duplicates Z: 15 15.110 2.029 0.678 0.683 0.857 0.500 CB 1.170 15 residues pruned to eliminate duplicates Z: 7 11.828 2.130 0.415 0.700 0.833 0.500 CA 1.602 6 residues pruned to eliminate duplicates Z: 12 12.311 1.865 0.689 0.724 1.000 0.636 CB 0.962 12 residues pruned to eliminate duplicates Z: 8 17.606 2.207 0.720 0.616 1.000 0.429 CB 1.571 8 residues pruned to eliminate duplicates Z: 9 7.026 2.061 0.612 0.384 0.625 0.250 CB 1.353 9 residues pruned to eliminate duplicates Z: 14 25.216 2.105 1.082 0.620 0.846 0.615 CA 1.683 14 residues pruned to eliminate duplicates Z: 15 20.996 2.089 1.006 0.638 0.786 0.429 N 1.498 15 residues pruned to eliminate duplicates Z: 16 26.413 2.107 0.783 0.812 0.933 0.667 CB 1.483 16 residues pruned to eliminate duplicates Z: 16 31.049 2.205 0.777 0.711 1.000 0.667 CA 1.688 16 residues pruned to eliminate duplicates Z: 11 15.855 2.141 0.742 0.563 0.800 0.600 N 1.581 11 residues pruned to eliminate duplicates Z: 12 11.156 1.920 0.649 0.530 0.727 0.636 N 1.418 12 residues pruned to eliminate duplicates Z: 10 15.981 2.272 1.258 0.668 0.667 0.556 N 1.333 10 residues pruned to eliminate duplicates Z: 15 17.884 2.032 0.736 0.703 0.786 0.429 N 1.433 15 residues pruned to eliminate duplicates Z: 13 18.970 2.092 0.695 0.737 0.917 0.667 N 1.361 13 residues pruned to eliminate duplicates Z: 8 11.106 2.109 0.889 0.566 1.000 0.571 N 0.988 9 residues pruned to eliminate duplicates Z: 13 23.704 2.058 0.997 0.834 0.833 0.667 N 1.497 12 residues pruned to eliminate duplicates Z: 12 24.861 2.109 0.661 0.858 1.000 0.727 CB 1.576 12 residues pruned to eliminate duplicates Z: 17 19.404 2.120 0.557 0.640 0.938 0.625 CB 1.375 17 residues pruned to eliminate duplicates Z: 8 6.580 1.691 0.356 0.630 0.857 0.571 CB 1.119 6 residues pruned to eliminate duplicates Z: 10 9.428 1.737 0.271 0.757 1.000 0.667 CB 1.133 8 residues pruned to eliminate duplicates Z: 10 10.003 1.745 0.439 0.733 1.000 0.444 CB 1.076 10 residues pruned to eliminate duplicates Z: 7 10.188 1.989 0.369 0.706 1.000 0.500 CB 1.267 8 residues pruned to eliminate duplicates Z: 10 8.824 1.509 0.824 0.695 0.889 0.111 CA 1.006 9 residues pruned to eliminate duplicates Z: 9 7.633 1.844 0.514 0.590 0.750 0.375 CA 1.182 9 residues pruned to eliminate duplicates Z: 6 7.962 2.125 0.133 0.496 1.000 0.400 CB 1.484 6 residues pruned to eliminate duplicates Z: 7 6.174 1.952 0.360 0.567 0.667 0.333 CB 1.335 6 residues pruned to eliminate duplicates Z: 10 12.583 1.729 0.842 0.788 0.889 0.667 CB 1.150 11 residues pruned to eliminate duplicates Z: 7 7.501 1.916 0.337 0.728 1.000 0.833 CB 0.973 7 residues pruned to eliminate duplicates Z: 9 10.533 2.026 0.343 0.568 0.875 0.750 CB 1.464 9 residues pruned to eliminate duplicates Z: 8 4.283 2.139 0.163 0.578 0.714 0.429 CB 0.845 7 residues pruned to eliminate duplicates Z: 6 10.002 1.804 0.378 0.764 1.000 0.800 CB 1.424 6 residues pruned to eliminate duplicates Z: 7 9.764 1.839 0.436 0.746 0.833 0.833 N 1.454 6 residues pruned to eliminate duplicates Z: 7 6.218 1.768 0.610 0.747 0.667 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 9 9.257 1.899 0.743 0.547 0.875 0.375 CB 1.079 6 residues pruned to eliminate duplicates Z: 9 13.025 1.696 0.835 0.756 1.000 0.500 CB 1.178 9 residues pruned to eliminate duplicates Z: 12 12.729 1.740 0.572 0.742 1.000 0.636 CB 1.130 10 residues pruned to eliminate duplicates Z: 11 13.079 1.721 0.665 0.701 0.900 0.400 CB 1.336 11 residues pruned to eliminate duplicates Z: 7 2.232 1.570 0.093 0.421 0.833 0.000 CB 0.692 6 residues pruned to eliminate duplicates Z: 6 2.092 1.853 -0.127 0.342 0.800 0.400 CB 0.858 Z: 9 11.796 1.932 0.922 0.540 0.875 0.375 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 10.403 1.885 1.135 0.642 1.000 0.800 CB 1.012 6 residues pruned to eliminate duplicates Z: 21 8.707 1.752 0.428 0.392 0.800 0.450 CB 1.090 24 residues pruned to eliminate duplicates Z: 7 10.991 1.841 0.491 0.834 1.000 1.000 CB 1.226 7 residues pruned to eliminate duplicates Z: 18 10.215 1.881 0.313 0.476 0.882 0.706 CB 1.164 18 residues pruned to eliminate duplicates Z: 13 9.952 1.889 0.506 0.573 0.917 0.750 CB 1.027 13 residues pruned to eliminate duplicates Z: 13 9.102 1.805 0.533 0.614 0.833 0.667 CB 1.023 13 residues pruned to eliminate duplicates Z: 7 6.193 1.924 0.818 0.351 0.667 0.167 CB 1.275 8 residues pruned to eliminate duplicates Z: 7 12.378 2.264 0.599 0.657 0.667 0.500 CA 1.809 Z: 10 12.791 1.838 0.559 0.765 1.000 0.556 CB 1.177 8 residues pruned to eliminate duplicates Z: 10 14.126 1.822 0.565 0.775 0.889 0.444 CB 1.457 10 residues pruned to eliminate duplicates Z: 8 13.649 2.178 0.557 0.577 0.857 0.429 CB 1.648 8 residues pruned to eliminate duplicates Z: 7 11.149 1.887 0.342 0.738 1.000 1.000 CB 1.452 7 residues pruned to eliminate duplicates Z: 9 11.413 1.811 0.586 0.723 1.000 0.500 N 1.149 9 residues pruned to eliminate duplicates Z: 9 10.282 1.725 0.682 0.843 0.875 0.625 N 1.066 9 residues pruned to eliminate duplicates Z: 7 13.403 2.049 0.570 0.718 0.833 0.833 CB 1.676 7 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 9 D: 19 E: 26 F: 12 G: 12 H: 11 I: 16 J: 30 K: 19 L: 10 M: 13 N: 13 O: 9 P: 6 CC for partial structure against native data = 13.86 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.708, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.828, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.884, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.872, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.863, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.854, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.848, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.841, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.835, Connect. = 0.798 for dens.mod. cycle 9 = 0.300, Contrast = 0.830, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2079 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 426 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.266 1.975 0.322 0.402 0.800 0.600 CA 1.487 B: 8 26.154 2.279 0.999 0.848 0.857 0.714 CA 1.878 C: 8 7.566 1.916 0.315 0.756 0.714 0.714 CA 1.265 D: 7 12.504 2.129 0.325 0.820 1.000 0.667 CB 1.370 8 residues pruned to eliminate duplicates E: 8 10.417 2.124 0.111 0.841 0.857 0.714 CB 1.452 7 residues pruned to eliminate duplicates F: 10 5.106 1.581 0.225 0.489 0.889 0.444 CB 1.000 G: 12 20.668 2.065 0.823 0.820 0.909 0.727 CB 1.380 H: 6 2.484 1.713 -0.319 0.410 1.000 0.600 CB 1.046 6 residues pruned to eliminate duplicates I: 8 16.214 2.111 0.800 0.786 0.857 0.857 CA 1.463 8 residues pruned to eliminate duplicates J: 10 12.151 1.779 0.744 0.756 0.778 0.556 CB 1.337 K: 6 12.244 2.323 0.236 0.817 1.000 0.800 CA 1.447 6 residues pruned to eliminate duplicates L: 9 10.474 1.786 0.439 0.747 0.875 0.625 N 1.321 9 residues pruned to eliminate duplicates M: 6 6.976 1.786 1.383 0.713 0.600 0.600 CB 1.007 6 residues pruned to eliminate duplicates N: 7 15.231 2.336 0.337 0.778 1.000 0.833 CB 1.558 O: 8 13.806 1.894 0.472 0.853 1.000 1.000 CB 1.384 8 residues pruned to eliminate duplicates P: 11 8.592 1.674 0.481 0.563 0.900 0.400 N 1.145 Q: 6 3.441 1.761 0.075 0.529 0.800 0.400 CB 0.988 R: 6 5.104 1.537 0.722 0.298 1.000 0.800 C 1.080 S: 6 4.391 1.718 -0.048 0.419 1.000 0.600 CB 1.305 6 residues pruned to eliminate duplicates T: 9 15.281 1.920 0.733 0.805 1.000 0.625 CB 1.244 9 residues pruned to eliminate duplicates U: 11 7.091 1.908 0.027 0.479 0.900 0.600 CB 1.298 V: 20 16.342 2.102 0.221 0.613 1.000 0.684 CB 1.314 16 residues pruned to eliminate duplicates W: 12 10.522 1.913 0.832 0.555 0.727 0.364 N 1.180 X: 8 12.131 2.022 0.708 0.571 0.714 0.714 N 1.735 5 residues pruned to eliminate duplicates Y: 8 3.404 1.575 0.462 0.313 0.714 0.429 CA 0.962 Z: 8 9.633 2.137 0.200 0.776 0.714 0.571 CB 1.559 9 residues pruned to eliminate duplicates Z: 16 8.031 1.886 0.227 0.488 0.800 0.667 CB 1.134 11 residues pruned to eliminate duplicates Z: 8 11.449 2.251 0.087 0.855 1.000 0.571 CB 1.305 8 residues pruned to eliminate duplicates Z: 10 14.518 2.010 0.569 0.732 0.889 0.333 CB 1.400 10 residues pruned to eliminate duplicates Z: 9 11.664 1.739 0.958 0.673 0.750 0.375 CA 1.376 Z: 14 9.558 1.736 0.540 0.361 0.846 0.538 CB 1.361 Z: 13 15.675 1.758 0.442 0.902 0.917 0.500 CB 1.389 Z: 8 6.717 1.969 0.532 0.459 0.571 0.429 CB 1.537 Z: 7 5.254 2.082 0.210 0.867 0.833 0.833 CB 0.748 7 residues pruned to eliminate duplicates Z: 9 6.322 1.829 0.275 0.844 0.750 0.750 CB 0.950 9 residues pruned to eliminate duplicates Z: 8 3.446 1.521 0.437 0.203 0.714 0.429 O 1.186 Z: 9 8.321 1.981 0.514 0.615 0.875 0.625 CB 1.005 7 residues pruned to eliminate duplicates Z: 7 12.861 2.074 0.757 0.627 0.833 0.500 CB 1.533 7 residues pruned to eliminate duplicates Z: 6 8.783 1.745 0.457 0.854 1.000 0.600 C 1.141 Z: 6 5.305 1.992 0.241 0.413 0.800 0.200 CB 1.314 Z: 15 22.764 2.190 0.573 0.816 0.929 0.714 CB 1.446 20 residues pruned to eliminate duplicates Z: 13 8.900 1.858 0.415 0.398 0.917 0.583 CB 1.187 13 residues pruned to eliminate duplicates Z: 14 10.484 1.905 0.760 0.600 0.615 0.308 CB 1.282 14 residues pruned to eliminate duplicates 7 1.183 1.716 0.252 0.449 1.000 0.500 CB 0.237 ? Z: 7 10.759 2.009 0.430 0.735 0.833 0.833 CA 1.485 7 residues pruned to eliminate duplicates Z: 6 7.871 1.792 0.134 0.763 1.000 0.800 CB 1.372 Z: 12 15.206 1.705 0.467 0.868 0.909 0.545 CA 1.474 12 residues pruned to eliminate duplicates Z: 8 5.300 1.585 0.275 0.523 0.857 0.571 CB 1.131 8 residues pruned to eliminate duplicates Z: 8 5.370 1.685 0.738 0.595 1.000 0.429 CB 0.633 Z: 12 7.261 1.933 0.286 0.402 0.636 0.273 N 1.535 Z: 11 14.293 1.799 0.592 0.895 0.900 0.700 CB 1.257 11 residues pruned to eliminate duplicates Z: 14 30.191 1.989 0.968 0.895 1.000 0.846 CB 1.534 12 residues pruned to eliminate duplicates Z: 8 12.580 2.163 0.169 0.829 1.000 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 10 5.514 1.887 -0.110 0.541 0.889 0.556 CB 1.182 10 residues pruned to eliminate duplicates Z: 7 13.832 2.139 0.516 0.827 1.000 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 9 3.507 1.629 -0.150 0.464 0.875 0.625 N 1.061 7 residues pruned to eliminate duplicates Z: 11 9.311 1.888 0.612 0.832 0.900 0.700 CB 0.807 11 residues pruned to eliminate duplicates Z: 6 3.969 1.932 0.432 0.424 0.800 0.800 CB 0.868 Z: 19 13.433 1.841 0.359 0.477 0.889 0.556 CB 1.457 11 residues pruned to eliminate duplicates Z: 9 8.571 1.839 0.419 0.735 0.875 0.750 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 3.953 1.803 0.448 0.471 0.800 0.600 CB 0.871 Z: 7 3.090 1.680 0.399 0.313 0.667 0.500 CB 0.990 6 1.586 1.328 0.320 0.404 0.600 0.400 CB 0.746 ? Z: 13 8.369 1.873 0.222 0.420 1.000 0.500 CB 1.147 Z: 23 10.685 1.945 0.370 0.276 0.773 0.227 CB 1.425 28 residues pruned to eliminate duplicates Z: 10 14.315 2.097 0.794 0.761 0.778 0.444 CB 1.293 10 residues pruned to eliminate duplicates Z: 9 4.783 1.653 0.131 0.687 0.750 0.500 N 1.016 Z: 6 6.460 1.708 0.185 0.694 1.000 0.800 CB 1.195 Z: 6 3.905 1.714 0.149 0.415 0.800 0.600 CB 1.212 Z: 7 8.033 1.933 0.055 0.515 1.000 1.000 N 1.584 7 residues pruned to eliminate duplicates Z: 10 3.763 1.481 0.058 0.299 0.778 0.333 CB 1.287 Z: 7 4.370 1.727 0.179 0.395 0.833 0.333 CB 1.175 6 residues pruned to eliminate duplicates Z: 10 4.419 1.713 -0.129 0.504 0.889 0.444 CB 1.107 10 residues pruned to eliminate duplicates Z: 6 4.339 1.951 0.276 0.402 0.800 0.600 CB 1.081 Z: 10 4.690 1.896 0.021 0.311 0.889 0.333 CB 1.121 10 residues pruned to eliminate duplicates Z: 19 7.588 1.785 0.056 0.406 0.944 0.333 CB 1.108 16 residues pruned to eliminate duplicates Z: 8 7.465 1.840 0.574 0.511 0.714 0.429 CB 1.349 Z: 9 11.119 1.727 0.952 0.761 1.000 0.625 CB 0.924 Z: 7 4.443 1.479 0.231 0.651 0.833 0.667 CB 1.039 7 residues pruned to eliminate duplicates Z: 6 6.522 1.774 0.547 0.644 1.000 1.000 CB 0.929 Z: 9 7.912 1.964 0.129 0.812 1.000 0.875 CB 0.962 9 residues pruned to eliminate duplicates Z: 6 2.432 1.711 -0.109 0.301 0.800 0.400 CB 1.114 Z: 14 5.312 1.564 0.506 0.310 0.692 0.385 CB 1.115 Z: 12 12.918 1.977 0.746 0.841 0.727 0.636 N 1.157 12 residues pruned to eliminate duplicates Z: 10 3.826 1.741 0.697 0.776 0.889 0.778 CB 0.381 3 residues pruned to eliminate duplicates Z: 15 5.127 1.647 0.366 0.313 0.643 0.500 N 1.165 8 residues pruned to eliminate duplicates Z: 10 12.347 1.790 0.396 0.769 1.000 0.778 CA 1.298 9 residues pruned to eliminate duplicates Z: 10 7.719 1.555 0.379 0.746 0.889 0.778 CB 1.084 Z: 7 2.487 1.917 -0.098 0.278 0.833 0.333 CB 0.906 Z: 9 5.378 1.675 0.263 0.447 0.875 0.375 CB 1.085 4 residues pruned to eliminate duplicates Z: 22 9.615 1.818 0.330 0.415 0.857 0.429 CB 1.106 22 residues pruned to eliminate duplicates Z: 7 8.575 1.743 0.245 0.833 1.000 0.667 CB 1.210 4 residues pruned to eliminate duplicates Z: 6 6.077 1.840 0.379 0.475 0.800 0.400 CA 1.373 Z: 11 16.772 2.096 0.453 0.836 1.000 0.500 CB 1.303 11 residues pruned to eliminate duplicates Z: 12 9.247 2.257 0.024 0.684 0.727 0.455 CB 1.401 12 residues pruned to eliminate duplicates Z: 9 4.435 1.644 0.398 0.504 0.750 0.500 CB 0.906 Z: 11 8.009 1.555 0.512 0.542 0.800 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 12 7.324 1.725 0.164 0.795 0.909 0.545 CB 0.934 12 residues pruned to eliminate duplicates Z: 10 6.880 1.823 0.245 0.430 0.889 0.667 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 11.483 2.072 0.617 0.735 0.778 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 10 5.375 1.548 0.383 0.524 0.778 0.333 CB 1.051 7 residues pruned to eliminate duplicates Z: 7 6.391 1.811 0.259 0.597 0.833 0.500 CB 1.251 Z: 7 4.658 1.605 0.277 0.637 0.833 0.500 CB 0.979 Z: 13 5.018 1.656 0.586 0.335 0.583 0.500 CB 1.132 5 residues pruned to eliminate duplicates Z: 6 2.328 1.612 0.169 0.416 0.800 0.400 CB 0.754 Z: 14 14.440 1.906 0.544 0.785 0.846 0.385 CB 1.251 14 residues pruned to eliminate duplicates Z: 7 5.459 1.581 0.242 0.804 1.000 0.667 CB 0.870 7 residues pruned to eliminate duplicates Z: 10 6.322 1.762 0.254 0.545 1.000 0.444 CB 0.913 7 residues pruned to eliminate duplicates Z: 6 5.709 1.758 0.043 0.461 1.000 1.000 CB 1.449 8 residues pruned to eliminate duplicates Z: 7 7.458 2.071 0.130 0.481 1.000 0.667 N 1.327 7 residues pruned to eliminate duplicates Z: 6 5.895 1.873 0.096 0.874 1.000 1.000 CB 0.935 6 residues pruned to eliminate duplicates Z: 8 5.236 1.575 0.453 0.448 0.857 0.429 CB 1.064 9 residues pruned to eliminate duplicates Z: 7 2.359 1.472 0.387 0.083 0.667 0.500 N 1.213 Z: 6 4.257 1.770 0.086 0.744 1.000 0.600 CB 0.796 5 residues pruned to eliminate duplicates Z: 8 2.455 1.538 0.598 0.261 0.429 0.286 CB 1.158 Z: 16 5.397 1.512 0.214 0.280 0.867 0.400 CB 1.123 16 residues pruned to eliminate duplicates Z: 10 5.340 1.577 0.341 0.639 0.778 0.333 CB 0.950 9 residues pruned to eliminate duplicates 6 1.745 1.026 0.467 0.278 1.000 0.200 C 0.666 ? Z: 7 4.541 1.881 0.618 0.777 0.833 0.667 CB 0.572 7 residues pruned to eliminate duplicates Z: 13 20.300 2.030 0.621 0.786 0.917 0.417 CB 1.511 13 residues pruned to eliminate duplicates Z: 6 2.720 1.448 0.062 0.535 1.000 0.400 CB 0.765 Z: 12 9.848 1.895 0.399 0.552 0.818 0.455 CA 1.301 10 residues pruned to eliminate duplicates Z: 7 6.136 1.628 0.496 0.380 0.833 0.333 CB 1.403 Z: 6 5.447 1.600 0.183 0.738 1.000 0.600 N 1.039 6 residues pruned to eliminate duplicates Z: 6 3.429 1.486 0.455 0.355 0.800 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 6 4.391 1.369 0.629 0.443 0.800 0.600 CB 1.168 Using tripeptides from previous cycle as seeds Z: 9 12.645 2.039 0.056 0.685 1.000 0.625 CB 1.753 9 residues pruned to eliminate duplicates Z: 9 20.849 2.192 0.819 0.784 1.000 0.625 CA 1.440 12 residues pruned to eliminate duplicates Z: 8 13.316 2.124 0.317 0.770 1.000 0.714 N 1.416 8 residues pruned to eliminate duplicates Z: 8 12.506 2.310 0.319 0.709 0.714 0.571 CA 1.797 8 residues pruned to eliminate duplicates Z: 11 10.521 1.971 0.433 0.525 0.800 0.400 CB 1.437 11 residues pruned to eliminate duplicates Z: 9 24.353 2.119 0.860 0.801 1.000 0.625 CB 1.679 10 residues pruned to eliminate duplicates Z: 6 5.394 1.691 0.297 0.341 1.000 0.600 CA 1.309 6 residues pruned to eliminate duplicates Z: 8 4.977 1.472 0.398 0.476 1.000 0.714 CB 0.936 6 residues pruned to eliminate duplicates Z: 7 4.244 1.479 0.027 0.679 1.000 0.500 CA 0.968 7 residues pruned to eliminate duplicates Z: 18 10.178 1.901 0.218 0.437 0.941 0.647 CB 1.208 19 residues pruned to eliminate duplicates 8 1.648 1.458 0.063 0.168 0.571 0.286 CB 1.052 ? Z: 12 11.618 1.952 0.211 0.427 1.000 0.636 CB 1.599 12 residues pruned to eliminate duplicates Z: 11 8.720 1.970 0.239 0.370 0.900 0.800 CB 1.443 11 residues pruned to eliminate duplicates Z: 8 5.060 1.773 0.355 0.252 0.857 0.571 N 1.236 8 residues pruned to eliminate duplicates Z: 12 6.233 1.958 0.341 0.230 0.727 0.636 CB 1.347 23 residues pruned to eliminate duplicates Z: 7 4.176 1.657 0.161 0.381 0.833 0.667 CA 1.208 7 residues pruned to eliminate duplicates Z: 12 12.651 2.036 0.466 0.465 0.909 0.727 CB 1.457 12 residues pruned to eliminate duplicates Z: 7 2.633 1.297 0.350 0.296 0.833 0.500 O 0.926 7 residues pruned to eliminate duplicates Z: 12 10.465 1.938 0.286 0.419 1.000 0.545 N 1.377 12 residues pruned to eliminate duplicates Z: 11 11.290 1.965 0.390 0.435 0.900 0.500 N 1.554 11 residues pruned to eliminate duplicates Z: 11 6.302 1.880 0.112 0.351 0.800 0.400 CB 1.400 11 residues pruned to eliminate duplicates Z: 17 9.223 1.849 0.007 0.393 0.938 0.562 N 1.478 17 residues pruned to eliminate duplicates Z: 9 5.940 1.578 0.196 0.486 1.000 0.750 N 1.129 6 residues pruned to eliminate duplicates Z: 6 9.299 1.984 0.458 0.731 0.800 0.600 CB 1.461 8 residues pruned to eliminate duplicates Z: 7 6.950 1.755 0.205 0.802 0.833 0.333 CB 1.237 5 residues pruned to eliminate duplicates Z: 13 10.899 1.693 0.277 0.844 0.833 0.500 CB 1.299 13 residues pruned to eliminate duplicates Z: 13 11.139 1.760 0.356 0.727 0.750 0.583 N 1.464 13 residues pruned to eliminate duplicates Z: 11 12.348 1.797 0.649 0.729 0.800 0.600 N 1.340 11 residues pruned to eliminate duplicates Z: 10 8.767 1.818 0.368 0.756 0.667 0.556 O 1.404 10 residues pruned to eliminate duplicates Z: 10 6.235 1.606 0.590 0.485 0.667 0.444 O 1.239 10 residues pruned to eliminate duplicates Z: 10 7.602 1.714 0.455 0.745 0.667 0.333 N 1.224 10 residues pruned to eliminate duplicates Z: 11 5.977 1.689 0.520 0.544 0.700 0.200 CB 1.008 11 residues pruned to eliminate duplicates Z: 7 6.712 1.777 0.413 0.642 0.667 0.500 N 1.434 7 residues pruned to eliminate duplicates Z: 7 2.426 1.607 0.254 0.362 0.667 0.500 CB 0.855 Z: 10 9.302 1.508 0.566 0.700 0.889 0.444 CA 1.230 17 residues pruned to eliminate duplicates Z: 10 9.433 1.547 0.452 0.644 1.000 0.222 CA 1.223 10 residues pruned to eliminate duplicates Z: 7 8.038 1.692 0.696 0.661 0.833 0.333 CB 1.183 7 residues pruned to eliminate duplicates Z: 6 6.390 1.731 0.564 0.670 0.800 0.400 CB 1.128 6 residues pruned to eliminate duplicates Z: 9 4.334 1.583 0.472 0.423 0.750 0.375 CB 0.949 9 residues pruned to eliminate duplicates Z: 8 2.282 1.529 0.261 0.459 0.429 0.286 CB 1.088 8 residues pruned to eliminate duplicates Z: 8 7.587 1.757 0.383 0.605 0.857 0.143 N 1.247 Z: 8 11.954 2.184 0.144 0.848 0.857 0.571 CB 1.565 8 residues pruned to eliminate duplicates Z: 11 11.162 2.159 0.340 0.624 0.800 0.300 N 1.357 11 residues pruned to eliminate duplicates Z: 10 16.573 2.283 0.641 0.715 0.778 0.667 N 1.562 8 residues pruned to eliminate duplicates Z: 11 13.665 2.129 0.573 0.780 0.800 0.400 CB 1.259 11 residues pruned to eliminate duplicates Z: 11 21.179 2.219 0.719 0.882 0.900 0.700 CB 1.412 10 residues pruned to eliminate duplicates Z: 11 19.751 2.142 0.678 0.855 0.900 0.800 CB 1.425 11 residues pruned to eliminate duplicates Z: 10 8.158 2.238 0.177 0.420 0.778 0.333 CB 1.442 10 residues pruned to eliminate duplicates Z: 12 7.803 2.145 0.210 0.381 0.727 0.455 CB 1.415 12 residues pruned to eliminate duplicates Z: 12 13.031 2.100 0.597 0.546 0.818 0.364 CB 1.369 12 residues pruned to eliminate duplicates Z: 8 4.721 1.701 0.194 0.563 0.857 0.571 CB 0.964 8 residues pruned to eliminate duplicates Z: 7 2.085 1.821 -0.050 0.486 0.833 0.667 CB 0.599 7 residues pruned to eliminate duplicates Z: 13 6.318 1.801 0.108 0.582 0.833 0.417 CB 1.014 27 residues pruned to eliminate duplicates Z: 13 11.222 1.678 0.602 0.655 0.917 0.417 CB 1.138 8 residues pruned to eliminate duplicates Z: 13 9.179 1.762 0.406 0.806 0.917 0.917 CB 0.894 13 residues pruned to eliminate duplicates Z: 8 5.851 1.672 0.419 0.496 0.857 0.429 CB 1.092 8 residues pruned to eliminate duplicates Z: 11 7.718 1.880 0.308 0.561 0.800 0.300 CB 1.169 11 residues pruned to eliminate duplicates Z: 12 7.766 1.877 0.578 0.569 0.727 0.455 CB 1.016 12 residues pruned to eliminate duplicates Z: 14 6.965 1.739 0.434 0.543 0.692 0.462 CB 1.073 14 residues pruned to eliminate duplicates Z: 16 8.203 1.720 0.359 0.454 0.867 0.467 N 1.096 16 residues pruned to eliminate duplicates Z: 10 6.489 1.756 0.525 0.303 0.778 0.222 N 1.294 Z: 14 12.686 1.891 0.292 0.778 0.923 0.692 CB 1.221 24 residues pruned to eliminate duplicates Z: 8 2.775 1.593 0.305 0.209 0.714 0.286 CB 0.996 Z: 10 5.158 1.591 0.334 0.501 0.889 0.556 CB 0.910 18 residues pruned to eliminate duplicates Z: 7 4.596 1.803 0.684 0.213 0.833 0.500 CA 1.040 6 residues pruned to eliminate duplicates Z: 6 4.899 1.670 0.438 0.773 1.000 0.800 CB 0.717 6 residues pruned to eliminate duplicates Z: 12 6.012 1.824 0.316 0.414 0.909 0.455 CB 0.908 12 residues pruned to eliminate duplicates Z: 14 4.576 1.771 0.333 0.334 0.769 0.231 CB 0.837 14 residues pruned to eliminate duplicates Z: 9 5.670 1.860 0.193 0.311 1.000 0.375 CB 1.114 9 residues pruned to eliminate duplicates Z: 12 4.346 1.794 0.087 0.284 0.818 0.182 CB 1.048 12 residues pruned to eliminate duplicates Z: 23 14.061 1.965 0.367 0.500 0.909 0.591 CB 1.228 23 residues pruned to eliminate duplicates Z: 12 4.365 1.815 0.008 0.224 0.818 0.455 CB 1.214 12 residues pruned to eliminate duplicates Z: 22 12.994 2.044 0.362 0.396 0.905 0.476 CB 1.256 22 residues pruned to eliminate duplicates Z: 23 12.848 1.992 0.385 0.380 0.864 0.455 CB 1.307 23 residues pruned to eliminate duplicates Z: 22 11.431 1.991 0.307 0.370 0.762 0.429 CB 1.446 22 residues pruned to eliminate duplicates Z: 16 12.475 2.093 0.498 0.399 0.800 0.333 CB 1.429 16 residues pruned to eliminate duplicates Z: 26 9.116 1.843 0.136 0.332 0.840 0.480 CB 1.247 26 residues pruned to eliminate duplicates Z: 24 12.068 1.968 0.229 0.531 0.870 0.391 CB 1.160 24 residues pruned to eliminate duplicates Z: 24 9.164 1.927 0.120 0.321 0.870 0.348 CB 1.239 24 residues pruned to eliminate duplicates Z: 29 12.731 1.933 0.328 0.345 0.929 0.393 CB 1.194 29 residues pruned to eliminate duplicates Z: 20 11.134 2.082 0.290 0.323 0.789 0.421 CB 1.464 20 residues pruned to eliminate duplicates Z: 25 13.514 2.041 0.310 0.500 0.792 0.417 CB 1.302 25 residues pruned to eliminate duplicates Z: 24 15.013 2.074 0.493 0.426 0.826 0.478 CB 1.321 24 residues pruned to eliminate duplicates Z: 30 16.778 2.001 0.472 0.447 0.897 0.448 CB 1.245 29 residues pruned to eliminate duplicates Z: 10 15.270 1.905 1.166 0.708 0.778 0.444 CB 1.312 10 residues pruned to eliminate duplicates Z: 25 13.020 1.969 0.500 0.374 0.833 0.333 CB 1.236 25 residues pruned to eliminate duplicates Z: 25 16.818 2.013 0.472 0.389 0.875 0.333 CB 1.489 25 residues pruned to eliminate duplicates Z: 14 17.482 2.145 0.602 0.639 0.846 0.308 CB 1.464 14 residues pruned to eliminate duplicates Z: 10 15.287 2.191 0.905 0.551 0.778 0.444 CA 1.492 11 residues pruned to eliminate duplicates Z: 21 26.636 1.943 0.722 0.796 0.950 0.550 CB 1.446 19 residues pruned to eliminate duplicates Z: 9 15.202 1.946 0.851 0.689 1.000 0.625 CA 1.255 9 residues pruned to eliminate duplicates Z: 9 9.566 2.008 1.019 0.603 0.625 0.250 CA 1.209 9 residues pruned to eliminate duplicates Z: 16 29.786 2.108 0.944 0.743 0.933 0.467 CA 1.617 16 residues pruned to eliminate duplicates Z: 12 25.237 2.051 0.885 0.849 0.909 0.545 N 1.605 12 residues pruned to eliminate duplicates Z: 16 24.348 2.085 0.885 0.749 0.933 0.333 CB 1.372 16 residues pruned to eliminate duplicates Z: 13 17.462 2.100 1.135 0.685 0.667 0.333 CB 1.424 13 residues pruned to eliminate duplicates Z: 11 18.614 2.050 0.858 0.777 0.800 0.500 CB 1.512 11 residues pruned to eliminate duplicates Z: 8 15.098 2.220 0.666 0.754 0.857 0.571 CB 1.435 8 residues pruned to eliminate duplicates Z: 10 9.394 2.070 0.947 0.697 0.556 0.333 N 1.168 10 residues pruned to eliminate duplicates Z: 12 20.314 2.065 0.471 0.716 1.000 0.636 CA 1.658 12 residues pruned to eliminate duplicates Z: 8 7.039 1.873 0.234 0.659 0.857 0.286 CB 1.158 8 residues pruned to eliminate duplicates Z: 10 27.315 2.271 0.880 0.787 1.000 0.667 CB 1.658 12 residues pruned to eliminate duplicates Z: 12 24.038 2.196 0.746 0.769 0.909 0.909 CB 1.638 11 residues pruned to eliminate duplicates Z: 13 16.246 2.087 0.509 0.758 0.833 0.417 CB 1.420 12 residues pruned to eliminate duplicates Z: 12 20.027 2.195 0.550 0.735 0.909 0.545 CB 1.580 12 residues pruned to eliminate duplicates Z: 7 9.005 2.119 0.266 0.645 1.000 0.500 CB 1.196 9 residues pruned to eliminate duplicates Z: 10 11.301 1.947 0.532 0.772 1.000 0.333 CB 0.992 12 residues pruned to eliminate duplicates Z: 13 12.669 1.685 0.687 0.599 1.000 0.417 CB 1.170 12 residues pruned to eliminate duplicates Z: 9 11.981 2.032 0.636 0.705 1.000 0.375 CB 1.057 10 residues pruned to eliminate duplicates Z: 9 8.318 1.809 0.474 0.745 1.000 0.375 CB 0.886 9 residues pruned to eliminate duplicates Z: 7 2.600 1.716 -0.031 0.558 0.667 0.500 CB 0.905 7 residues pruned to eliminate duplicates Z: 6 5.718 1.958 -0.028 0.561 1.000 0.400 N 1.266 6 residues pruned to eliminate duplicates Z: 7 5.118 1.694 0.385 0.522 0.833 0.333 CB 1.046 7 residues pruned to eliminate duplicates Z: 8 8.199 1.992 0.345 0.613 0.714 0.571 N 1.455 8 residues pruned to eliminate duplicates Z: 6 8.817 1.807 0.714 0.788 1.000 0.600 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 9.361 1.993 0.340 0.778 0.833 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 7 9.134 1.918 0.505 0.644 1.000 0.833 CB 1.129 7 residues pruned to eliminate duplicates Z: 9 8.100 1.453 0.664 0.826 0.875 0.500 CB 1.021 6 residues pruned to eliminate duplicates Z: 9 11.724 1.562 0.647 0.841 1.000 0.625 CB 1.202 9 residues pruned to eliminate duplicates Z: 10 8.257 1.648 0.461 0.782 1.000 1.000 CB 0.891 10 residues pruned to eliminate duplicates Z: 9 4.616 1.567 0.752 0.262 0.750 0.250 CB 1.040 Z: 11 9.354 1.608 0.738 0.707 0.900 0.500 CB 0.975 11 residues pruned to eliminate duplicates Z: 10 8.589 1.716 0.499 0.550 0.778 0.333 N 1.364 10 residues pruned to eliminate duplicates Z: 10 6.264 1.785 0.763 0.295 0.667 0.333 CB 1.252 10 residues pruned to eliminate duplicates Z: 10 6.079 1.789 0.469 0.430 0.778 0.333 CB 1.066 10 residues pruned to eliminate duplicates Z: 8 5.727 1.883 0.258 0.415 1.000 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 13 9.420 1.781 0.473 0.583 0.917 0.750 CB 1.044 22 residues pruned to eliminate duplicates Z: 9 10.300 1.744 0.599 0.593 1.000 0.625 CB 1.195 9 residues pruned to eliminate duplicates Z: 16 9.065 1.759 0.354 0.446 0.867 0.600 CB 1.199 15 residues pruned to eliminate duplicates Z: 7 10.636 1.816 0.437 0.835 1.000 0.833 CB 1.247 6 residues pruned to eliminate duplicates Z: 9 7.499 1.484 0.682 0.882 1.000 0.750 CB 0.769 9 residues pruned to eliminate duplicates Z: 14 9.436 1.738 0.432 0.565 1.000 0.692 CB 0.987 14 residues pruned to eliminate duplicates Z: 6 5.145 1.846 0.394 0.450 1.000 0.800 CB 0.941 6 residues pruned to eliminate duplicates Z: 6 2.292 1.716 0.284 0.401 0.800 0.600 N 0.645 Z: 10 15.001 1.830 0.658 0.725 0.889 0.778 CB 1.515 5 residues pruned to eliminate duplicates Z: 9 17.567 2.001 0.551 0.801 1.000 0.750 CA 1.539 21 residues pruned to eliminate duplicates Z: 10 19.168 1.976 0.879 0.800 1.000 0.778 CB 1.323 9 residues pruned to eliminate duplicates Z: 9 11.989 2.142 0.500 0.702 1.000 0.750 CB 1.097 9 residues pruned to eliminate duplicates Z: 6 4.853 2.144 0.743 0.358 0.400 0.400 CB 1.692 6 residues pruned to eliminate duplicates Z: 6 3.927 1.815 0.430 0.242 0.800 0.200 CB 1.140 Z: 6 6.104 1.816 0.667 0.743 1.000 0.400 CB 0.725 6 residues pruned to eliminate duplicates Z: 8 6.106 1.521 0.477 0.691 0.857 0.286 CB 1.006 5 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 8 D: 18 E: 22 F: 13 G: 10 H: 11 I: 14 J: 31 K: 21 L: 10 M: 10 N: 15 O: 10 P: 9 CC for partial structure against native data = 15.33 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.805, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.869, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.858, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.852, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.843, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.838, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.831, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.827, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.821, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2167 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 440 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.566 1.986 1.085 0.722 0.875 0.375 CB 1.163 B: 8 5.003 2.004 0.449 0.305 0.571 0.429 CB 1.416 C: 9 5.016 1.749 0.204 0.576 0.875 0.625 CB 0.895 D: 8 18.038 2.083 0.553 0.813 1.000 0.857 CA 1.605 E: 6 4.185 2.037 0.097 0.412 1.000 0.600 CB 0.919 F: 8 4.414 1.638 0.331 0.598 0.857 0.429 CB 0.813 8 residues pruned to eliminate duplicates G: 11 9.351 1.788 0.161 0.758 0.900 0.700 N 1.258 H: 10 18.031 1.999 0.725 0.810 1.000 0.667 CB 1.330 I: 7 6.045 1.930 0.378 0.557 0.833 0.500 N 1.054 J: 6 6.316 1.695 0.458 0.583 0.800 0.600 CA 1.319 6 residues pruned to eliminate duplicates K: 8 5.002 1.473 0.192 0.414 1.000 0.429 CB 1.178 L: 7 5.151 1.695 0.105 0.663 1.000 0.667 CB 0.966 M: 8 7.269 2.074 0.358 0.750 0.857 0.429 CB 0.910 N: 6 14.623 2.323 0.259 0.851 1.000 0.800 CB 1.655 8 residues pruned to eliminate duplicates O: 7 3.115 1.821 0.013 0.312 0.667 0.500 CB 1.273 7 residues pruned to eliminate duplicates P: 10 8.546 1.748 0.301 0.725 0.778 0.333 N 1.315 10 residues pruned to eliminate duplicates Q: 9 16.379 1.980 0.773 0.812 0.875 0.750 CA 1.437 8 residues pruned to eliminate duplicates R: 7 19.588 2.122 0.645 0.851 1.000 0.667 CA 1.694 7 residues pruned to eliminate duplicates S: 7 9.426 2.242 0.363 0.756 0.667 0.500 CB 1.504 7 residues pruned to eliminate duplicates T: 11 12.256 1.708 0.480 0.739 0.900 0.800 CA 1.375 9 residues pruned to eliminate duplicates U: 11 9.756 1.764 0.674 0.801 0.900 0.500 CB 0.893 V: 6 4.213 1.625 0.103 0.506 0.800 0.000 N 1.306 W: 8 3.827 1.612 0.114 0.430 0.857 0.429 CB 1.011 7 residues pruned to eliminate duplicates X: 7 3.438 2.066 -0.215 0.439 0.667 0.500 CB 1.382 Y: 9 13.057 1.979 0.779 0.785 0.625 0.500 CA 1.633 9 residues pruned to eliminate duplicates Z: 10 10.561 1.662 0.524 0.871 1.000 0.889 O 1.013 16 residues pruned to eliminate duplicates Z: 15 13.388 2.121 0.408 0.706 0.786 0.429 CB 1.265 8 residues pruned to eliminate duplicates Z: 18 8.808 1.956 0.119 0.319 0.824 0.412 CB 1.447 7 residues pruned to eliminate duplicates Z: 8 8.890 1.792 0.361 0.520 1.000 0.571 CB 1.351 Z: 15 13.221 1.897 0.518 0.728 0.929 0.357 CB 1.077 14 residues pruned to eliminate duplicates Z: 8 4.606 1.719 0.474 0.407 0.571 0.286 CA 1.326 6 0.603 1.912 0.830 0.836 0.600 0.600 CB 0.096 ? Z: 12 13.964 1.988 0.913 0.688 0.818 0.273 CB 1.139 12 residues pruned to eliminate duplicates Z: 6 6.690 1.945 0.302 0.617 0.800 0.600 O 1.322 Z: 13 8.439 1.954 0.356 0.315 0.833 0.417 CB 1.354 14 residues pruned to eliminate duplicates Z: 6 4.931 1.903 0.405 0.361 0.800 0.200 CB 1.197 Z: 11 6.077 1.618 0.363 0.372 0.900 0.400 CB 1.110 Z: 15 8.125 1.858 0.117 0.463 0.786 0.643 CB 1.382 Z: 8 5.358 1.743 0.302 0.484 0.857 0.286 CB 1.058 Z: 12 6.244 1.981 -0.106 0.605 0.909 0.818 CB 1.059 12 residues pruned to eliminate duplicates Z: 7 8.085 1.773 0.301 0.633 1.000 0.833 CB 1.263 Z: 25 12.660 1.800 0.325 0.414 0.833 0.500 CB 1.423 17 residues pruned to eliminate duplicates Z: 18 19.390 2.049 0.427 0.402 1.000 0.588 CB 1.783 21 residues pruned to eliminate duplicates Z: 14 8.777 2.058 0.266 0.631 0.692 0.385 CB 1.193 14 residues pruned to eliminate duplicates Z: 11 9.463 1.716 0.833 0.502 0.900 0.500 CB 1.056 Z: 8 4.775 1.661 0.249 0.373 0.857 0.571 N 1.163 Z: 7 5.819 1.978 0.934 0.306 0.667 0.333 CB 1.157 Z: 6 9.040 1.957 0.200 0.660 1.000 0.600 N 1.484 Z: 7 10.801 1.761 0.829 0.662 1.000 0.500 CB 1.178 Z: 8 2.322 1.545 0.520 0.223 0.571 0.286 C 0.905 Z: 10 13.515 1.859 0.406 0.733 1.000 0.444 CB 1.398 7 residues pruned to eliminate duplicates Z: 10 9.519 2.026 0.505 0.704 0.778 0.556 CB 1.112 10 residues pruned to eliminate duplicates Z: 6 4.659 1.751 0.248 0.435 1.000 0.800 CB 1.019 Z: 6 8.213 1.891 0.305 0.564 1.000 0.800 O 1.399 6 residues pruned to eliminate duplicates Z: 14 13.372 1.769 0.671 0.773 0.923 0.538 CB 1.067 14 residues pruned to eliminate duplicates Z: 6 7.809 1.923 -0.038 0.801 1.000 1.000 N 1.451 6 residues pruned to eliminate duplicates Z: 6 3.987 1.855 0.065 0.486 0.600 0.400 CA 1.525 8 residues pruned to eliminate duplicates Z: 9 5.662 1.628 -0.033 0.841 1.000 0.750 CB 0.948 Z: 12 10.579 1.867 0.651 0.544 0.636 0.364 O 1.558 12 residues pruned to eliminate duplicates Z: 10 11.843 2.009 0.543 0.635 0.778 0.444 CB 1.442 10 residues pruned to eliminate duplicates Z: 6 3.322 1.594 0.394 0.391 0.600 0.600 O 1.251 Z: 6 3.082 2.058 0.570 0.788 0.800 0.600 CB 0.414 Z: 9 15.487 2.105 0.503 0.760 1.000 0.750 CB 1.374 10 residues pruned to eliminate duplicates Z: 9 6.914 2.078 0.174 0.374 0.750 0.750 CB 1.529 9 residues pruned to eliminate duplicates Z: 7 2.329 1.684 -0.064 0.545 0.667 0.500 N 0.866 Z: 10 7.036 1.874 0.737 0.668 0.667 0.556 CB 0.925 9 residues pruned to eliminate duplicates Z: 9 3.739 1.787 0.181 0.323 0.625 0.625 N 1.219 Z: 7 9.640 1.978 0.299 0.778 0.833 0.833 CB 1.438 Z: 11 12.091 1.898 0.542 0.779 0.900 0.700 CB 1.135 10 residues pruned to eliminate duplicates Z: 19 14.254 2.013 0.511 0.464 0.944 0.444 CB 1.214 15 residues pruned to eliminate duplicates Z: 6 8.168 1.556 1.373 0.416 1.000 0.600 CA 1.081 Z: 9 4.412 1.559 -0.034 0.553 1.000 0.625 CB 0.984 6 1.601 1.697 0.247 0.654 0.800 0.600 CB 0.367 ? Z: 13 7.822 1.833 0.150 0.738 0.750 0.250 CB 1.154 13 residues pruned to eliminate duplicates Z: 8 19.197 2.017 0.801 0.844 1.000 0.857 CA 1.486 11 residues pruned to eliminate duplicates Z: 6 4.398 1.698 0.113 0.599 0.800 0.600 CB 1.184 Z: 6 8.782 1.914 0.286 0.776 1.000 0.800 CB 1.250 Z: 12 21.464 2.075 0.715 0.680 1.000 0.727 CA 1.542 Z: 17 17.389 1.853 0.824 0.796 0.812 0.500 CB 1.222 25 residues pruned to eliminate duplicates Z: 7 10.111 1.734 0.509 0.793 1.000 0.667 CA 1.219 7 residues pruned to eliminate duplicates Z: 6 3.852 1.353 0.853 0.558 0.800 0.800 CB 0.812 6 residues pruned to eliminate duplicates Z: 7 5.586 1.712 0.035 0.310 1.000 0.667 N 1.589 Z: 9 8.176 1.789 0.913 0.738 0.750 0.500 CB 0.910 Z: 7 13.689 1.946 0.731 0.786 0.833 0.833 CA 1.548 7 residues pruned to eliminate duplicates Z: 6 2.993 1.983 0.036 0.391 0.600 0.400 CB 1.219 Z: 11 7.381 1.946 0.305 0.741 0.700 0.600 CB 1.058 11 residues pruned to eliminate duplicates Z: 8 9.537 2.072 0.426 0.338 0.857 0.714 N 1.697 8 residues pruned to eliminate duplicates Z: 8 2.950 1.767 0.166 0.396 0.714 0.571 CB 0.846 8 residues pruned to eliminate duplicates Z: 8 6.643 1.582 0.385 0.689 1.000 0.571 CB 0.964 7 residues pruned to eliminate duplicates Z: 8 9.440 1.863 0.354 0.829 0.857 0.714 CB 1.242 7 residues pruned to eliminate duplicates Z: 7 4.849 1.708 0.324 0.388 0.833 0.833 O 1.184 Z: 6 2.237 1.549 0.095 0.296 0.800 0.800 CB 0.926 Z: 16 20.353 2.164 0.734 0.881 1.000 0.867 CB 1.014 13 residues pruned to eliminate duplicates Z: 7 4.248 1.600 0.413 0.493 0.667 0.500 CB 1.159 Z: 11 18.623 2.024 0.767 0.815 1.000 0.700 CB 1.252 11 residues pruned to eliminate duplicates Z: 6 4.649 2.010 0.579 0.662 0.800 0.400 CB 0.705 Z: 6 3.653 1.836 0.084 0.802 1.000 0.400 CB 0.630 Z: 7 4.523 1.949 0.713 0.874 0.833 0.667 CB 0.483 7 residues pruned to eliminate duplicates Z: 7 4.359 1.441 0.413 0.622 0.667 0.667 N 1.167 Z: 6 4.482 1.587 0.526 0.487 0.600 0.400 CB 1.397 Z: 9 5.345 1.882 0.724 0.593 0.500 0.250 N 1.066 Z: 7 2.465 1.385 0.321 0.389 0.667 0.333 N 0.928 Z: 6 3.279 1.690 0.044 0.642 0.800 0.400 O 0.910 Z: 8 5.166 1.711 0.478 0.632 0.857 0.571 CB 0.796 8 residues pruned to eliminate duplicates Z: 7 7.268 1.941 0.336 0.597 1.000 0.333 CB 1.043 5 residues pruned to eliminate duplicates Z: 7 6.212 1.865 -0.028 0.666 0.833 0.833 CB 1.441 7 residues pruned to eliminate duplicates Z: 14 6.241 1.735 0.324 0.396 0.846 0.385 CB 0.995 Z: 15 15.764 1.862 0.709 0.819 0.786 0.571 CB 1.278 17 residues pruned to eliminate duplicates Z: 7 5.516 1.489 0.530 0.477 0.833 0.500 N 1.214 Z: 8 2.148 1.473 0.336 0.406 0.714 0.286 CB 0.637 Z: 7 8.384 2.003 0.855 0.334 0.833 0.500 CB 1.325 Z: 12 10.831 1.679 0.541 0.512 0.909 0.636 CA 1.373 Z: 9 5.592 1.904 -0.042 0.571 0.875 0.750 CB 1.156 5 residues pruned to eliminate duplicates Z: 13 19.086 1.871 0.518 0.869 1.000 0.667 CB 1.417 9 residues pruned to eliminate duplicates Z: 6 5.810 1.991 0.350 0.271 0.800 0.600 N 1.567 6 residues pruned to eliminate duplicates Z: 7 8.635 1.661 0.123 0.886 1.000 1.000 O 1.364 Z: 9 12.381 1.968 0.461 0.887 0.875 0.750 CB 1.254 6 residues pruned to eliminate duplicates Z: 12 21.728 1.993 0.865 0.794 1.000 0.545 CB 1.363 Z: 7 2.629 1.372 0.176 0.225 0.833 0.333 O 1.100 Z: 21 10.233 1.811 0.478 0.401 0.850 0.400 CB 1.117 17 residues pruned to eliminate duplicates Z: 8 5.166 1.891 0.282 0.459 0.857 0.571 CB 0.979 Z: 11 10.673 1.683 0.579 0.686 1.000 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 10 6.082 2.016 0.292 0.301 0.667 0.444 N 1.457 Z: 7 6.487 1.616 0.940 0.616 0.833 0.667 CB 0.908 7 residues pruned to eliminate duplicates Z: 8 6.622 1.868 0.362 0.569 0.857 0.571 CB 1.073 Z: 7 3.820 1.850 0.032 0.549 0.833 0.667 CB 0.935 Z: 8 10.350 1.905 0.270 0.492 1.000 0.571 CB 1.630 9 residues pruned to eliminate duplicates Z: 6 8.270 1.846 0.218 0.634 1.000 0.800 N 1.450 6 residues pruned to eliminate duplicates Z: 8 10.965 1.958 1.070 0.659 0.714 0.429 CB 1.235 8 residues pruned to eliminate duplicates Z: 7 7.065 1.873 0.410 0.436 0.833 0.667 CB 1.400 Z: 7 13.505 1.952 1.128 0.581 0.833 0.667 CA 1.474 7 residues pruned to eliminate duplicates Z: 9 2.865 1.699 0.347 0.155 0.625 0.500 CB 1.082 Z: 7 2.982 2.029 -0.098 0.371 1.000 0.667 CB 0.764 6 residues pruned to eliminate duplicates Z: 13 6.983 1.999 0.515 0.390 0.667 0.417 CB 1.122 13 residues pruned to eliminate duplicates Z: 8 2.753 1.387 0.531 0.584 0.429 0.429 CA 1.055 8 residues pruned to eliminate duplicates Z: 8 6.270 1.497 0.651 0.455 0.857 0.286 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 6.869 2.085 0.266 0.684 1.000 0.625 CB 0.777 9 residues pruned to eliminate duplicates Z: 7 12.727 2.058 0.460 0.805 1.000 0.833 CB 1.325 Z: 13 13.992 1.795 0.557 0.696 0.917 0.333 CB 1.318 6 residues pruned to eliminate duplicates Z: 7 2.883 1.639 0.418 0.761 1.000 0.667 CB 0.402 Z: 6 3.803 1.931 -0.155 0.575 0.800 0.600 N 1.213 Z: 6 2.572 1.324 0.369 0.377 0.800 0.600 CB 0.904 Z: 7 7.200 1.712 0.549 0.436 0.833 0.500 CA 1.420 Z: 7 4.977 2.076 0.790 0.083 0.667 0.333 N 1.406 Z: 6 5.676 1.884 0.876 0.624 0.600 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 9 10.048 2.180 0.397 0.820 0.750 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 8 4.353 1.770 0.272 0.431 0.714 0.286 CB 1.099 7 residues pruned to eliminate duplicates Z: 7 9.321 1.919 0.166 0.767 1.000 1.000 CA 1.342 7 residues pruned to eliminate duplicates Z: 6 3.625 1.916 0.464 0.599 0.600 0.600 CB 0.877 6 residues pruned to eliminate duplicates Z: 7 6.359 1.642 0.234 0.611 1.000 0.500 CA 1.153 7 residues pruned to eliminate duplicates Z: 9 12.002 1.794 0.750 0.512 0.875 0.375 CB 1.527 Z: 10 7.825 1.678 0.212 0.770 0.889 0.222 CB 1.136 10 residues pruned to eliminate duplicates Z: 12 4.756 1.732 0.059 0.293 0.727 0.364 N 1.357 6 residues pruned to eliminate duplicates Z: 6 3.190 1.840 0.025 0.217 0.800 0.600 CB 1.319 Z: 7 2.028 1.425 0.214 0.245 0.667 0.500 CB 0.964 Z: 6 4.235 1.850 -0.216 0.622 1.000 0.400 CB 1.164 6 residues pruned to eliminate duplicates Z: 26 8.766 1.791 0.461 0.358 0.760 0.440 CB 1.027 26 residues pruned to eliminate duplicates Z: 15 9.811 1.806 0.236 0.577 0.857 0.643 CB 1.273 8 residues pruned to eliminate duplicates Z: 18 7.207 1.872 0.318 0.294 0.765 0.471 CB 1.166 18 residues pruned to eliminate duplicates Z: 8 4.682 1.821 0.070 0.421 0.857 0.429 N 1.150 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.524 2.006 -0.008 0.329 0.875 0.500 CB 1.107 Z: 6 5.555 1.832 0.275 0.485 1.000 0.800 O 1.080 8 residues pruned to eliminate duplicates Z: 10 13.466 1.792 0.410 0.829 1.000 0.778 CA 1.337 9 residues pruned to eliminate duplicates Z: 9 20.324 1.940 0.775 0.839 1.000 0.750 CA 1.559 10 residues pruned to eliminate duplicates Z: 8 18.067 2.029 0.749 0.859 1.000 0.857 CA 1.416 8 residues pruned to eliminate duplicates Z: 11 9.519 1.776 0.706 0.549 0.800 0.500 CB 1.184 11 residues pruned to eliminate duplicates Z: 8 16.207 2.067 0.740 0.657 0.857 0.571 CB 1.718 8 residues pruned to eliminate duplicates Z: 8 15.408 2.034 0.620 0.658 0.857 0.571 CA 1.780 8 residues pruned to eliminate duplicates Z: 7 5.528 1.758 0.238 0.404 1.000 0.667 CB 1.147 Z: 6 3.704 1.536 0.199 0.340 1.000 0.400 N 1.071 Z: 20 5.521 1.851 -0.044 0.413 0.789 0.421 CB 0.993 20 residues pruned to eliminate duplicates Z: 7 4.945 1.430 0.697 0.371 0.833 0.167 CA 1.146 7 residues pruned to eliminate duplicates Z: 10 6.089 2.072 0.350 0.261 0.667 0.556 N 1.431 18 residues pruned to eliminate duplicates Z: 10 8.024 1.906 0.361 0.340 0.778 0.556 N 1.578 10 residues pruned to eliminate duplicates Z: 11 11.889 1.983 0.467 0.397 1.000 0.800 CB 1.441 11 residues pruned to eliminate duplicates Z: 14 11.092 1.911 0.439 0.356 0.923 0.615 CB 1.415 14 residues pruned to eliminate duplicates Z: 12 13.484 2.023 0.491 0.416 1.000 0.818 N 1.470 12 residues pruned to eliminate duplicates Z: 12 10.344 1.971 0.392 0.362 0.909 0.545 N 1.451 12 residues pruned to eliminate duplicates Z: 13 9.855 1.911 0.493 0.411 0.917 0.667 N 1.195 13 residues pruned to eliminate duplicates Z: 24 10.754 1.872 0.223 0.422 0.783 0.391 CB 1.357 35 residues pruned to eliminate duplicates Z: 20 14.583 1.996 0.231 0.461 0.895 0.368 N 1.584 20 residues pruned to eliminate duplicates Z: 10 9.558 1.946 0.333 0.536 0.889 0.111 N 1.333 9 residues pruned to eliminate duplicates Z: 12 8.882 1.853 0.209 0.492 0.909 0.545 N 1.325 10 residues pruned to eliminate duplicates Z: 6 4.962 2.201 -0.104 0.312 0.800 0.200 N 1.733 Z: 7 3.682 1.540 0.173 0.589 0.667 0.500 N 1.147 7 residues pruned to eliminate duplicates Z: 13 9.375 1.727 0.318 0.581 0.917 0.750 N 1.200 13 residues pruned to eliminate duplicates Z: 8 9.564 2.025 0.367 0.512 0.857 0.429 CB 1.506 8 residues pruned to eliminate duplicates Z: 8 4.186 1.861 0.042 0.594 0.714 0.429 N 1.044 8 residues pruned to eliminate duplicates Z: 10 8.298 1.884 0.197 0.697 0.778 0.444 N 1.317 10 residues pruned to eliminate duplicates Z: 6 2.774 1.844 0.145 0.301 0.600 0.600 N 1.223 6 residues pruned to eliminate duplicates Z: 13 12.181 1.831 0.397 0.708 1.000 0.333 N 1.138 14 residues pruned to eliminate duplicates Z: 13 15.767 1.910 0.400 0.852 0.833 0.750 CB 1.511 13 residues pruned to eliminate duplicates Z: 14 16.293 1.725 0.672 0.851 0.923 0.615 CB 1.256 14 residues pruned to eliminate duplicates Z: 12 16.377 1.904 0.599 0.846 0.818 0.455 N 1.474 12 residues pruned to eliminate duplicates Z: 11 14.332 1.896 0.727 0.796 0.900 0.500 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 3.329 1.586 0.172 0.546 0.800 0.400 CA 0.957 6 residues pruned to eliminate duplicates Z: 9 8.257 1.631 0.403 0.787 0.875 0.750 CB 1.133 9 residues pruned to eliminate duplicates Z: 12 9.327 1.742 0.517 0.591 0.909 0.364 CB 1.073 12 residues pruned to eliminate duplicates Z: 9 7.361 1.694 0.512 0.615 0.875 0.250 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 6.597 1.828 0.381 0.543 0.667 0.333 O 1.535 7 residues pruned to eliminate duplicates Z: 13 6.085 1.751 0.621 0.490 0.667 0.333 CB 0.938 13 residues pruned to eliminate duplicates Z: 10 6.219 1.659 0.667 0.687 0.778 0.778 CB 0.812 10 residues pruned to eliminate duplicates Z: 7 4.066 1.590 0.737 0.533 0.500 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 10 15.365 2.133 0.819 0.651 0.667 0.667 N 1.719 9 residues pruned to eliminate duplicates Z: 8 10.994 2.089 0.386 0.717 0.857 0.857 CB 1.376 8 residues pruned to eliminate duplicates Z: 9 12.184 2.276 0.381 0.676 0.750 0.625 N 1.553 15 residues pruned to eliminate duplicates Z: 7 18.693 2.316 0.652 0.846 0.833 0.833 N 1.777 7 residues pruned to eliminate duplicates Z: 9 15.710 2.296 0.648 0.741 0.750 0.500 N 1.577 9 residues pruned to eliminate duplicates Z: 10 12.607 2.232 0.586 0.626 0.778 0.556 CB 1.355 10 residues pruned to eliminate duplicates Z: 12 17.683 2.136 0.707 0.762 0.909 0.636 CB 1.275 10 residues pruned to eliminate duplicates Z: 11 11.425 1.973 0.389 0.674 0.800 0.400 CB 1.403 11 residues pruned to eliminate duplicates Z: 14 8.703 1.941 0.557 0.690 0.692 0.385 CB 0.970 14 residues pruned to eliminate duplicates Z: 11 6.282 1.903 -0.076 0.405 0.900 0.300 CB 1.386 Z: 13 12.568 1.838 0.551 0.699 0.917 0.333 CB 1.158 13 residues pruned to eliminate duplicates Z: 8 13.533 1.932 0.629 0.594 1.000 0.571 CB 1.485 16 residues pruned to eliminate duplicates Z: 13 12.786 1.870 0.177 0.786 1.000 0.500 CB 1.305 13 residues pruned to eliminate duplicates Z: 8 9.646 1.976 0.836 0.498 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 9 9.580 1.855 0.579 0.711 0.750 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 10 5.252 1.860 0.239 0.608 0.889 0.222 CB 0.772 10 residues pruned to eliminate duplicates Z: 11 8.474 1.916 0.624 0.623 0.800 0.700 CB 0.959 11 residues pruned to eliminate duplicates Z: 12 9.119 1.839 0.637 0.524 0.909 0.364 CB 0.981 12 residues pruned to eliminate duplicates Z: 11 7.974 1.810 0.628 0.644 0.700 0.500 N 1.069 11 residues pruned to eliminate duplicates Z: 10 6.043 1.928 0.335 0.565 0.556 0.444 N 1.323 10 residues pruned to eliminate duplicates Z: 6 4.137 2.039 0.083 0.138 1.000 0.200 CB 1.314 Z: 8 10.277 1.826 0.684 0.666 0.857 0.571 CB 1.264 12 residues pruned to eliminate duplicates Z: 7 9.108 1.866 0.355 0.691 1.000 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 14 6.656 1.915 0.357 0.323 0.769 0.385 CB 1.122 18 residues pruned to eliminate duplicates Z: 7 8.068 1.654 0.680 0.649 0.833 0.833 O 1.238 7 residues pruned to eliminate duplicates Z: 18 7.287 1.850 0.327 0.277 0.882 0.294 CB 1.050 18 residues pruned to eliminate duplicates Z: 11 4.658 1.765 0.243 0.338 0.800 0.200 CB 1.001 11 residues pruned to eliminate duplicates Z: 11 4.458 1.807 0.142 0.344 0.800 0.400 CB 1.012 11 residues pruned to eliminate duplicates Z: 12 5.083 1.846 0.460 0.217 0.727 0.455 CB 1.090 12 residues pruned to eliminate duplicates Z: 8 2.649 1.698 0.211 0.245 0.714 0.286 CB 0.915 8 residues pruned to eliminate duplicates Z: 6 2.269 2.053 0.213 0.100 0.600 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 19 9.528 1.988 0.465 0.382 0.833 0.500 CB 1.049 19 residues pruned to eliminate duplicates Z: 23 8.332 1.862 0.194 0.397 0.864 0.455 CB 1.032 23 residues pruned to eliminate duplicates Z: 24 11.112 1.979 0.306 0.357 0.826 0.609 CB 1.267 24 residues pruned to eliminate duplicates Z: 16 8.170 1.904 0.251 0.361 0.933 0.467 CB 1.102 16 residues pruned to eliminate duplicates Z: 23 9.466 2.005 0.248 0.285 0.818 0.545 CB 1.255 23 residues pruned to eliminate duplicates Z: 22 15.682 2.006 0.409 0.501 0.905 0.571 CB 1.337 28 residues pruned to eliminate duplicates Z: 8 9.844 2.010 0.474 0.629 0.857 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 19 7.083 1.881 -0.095 0.474 0.833 0.389 CB 1.208 19 residues pruned to eliminate duplicates Z: 16 10.098 2.031 0.222 0.535 0.867 0.267 CB 1.171 16 residues pruned to eliminate duplicates Z: 18 9.673 1.973 0.223 0.385 0.941 0.412 CB 1.167 18 residues pruned to eliminate duplicates Z: 16 10.433 2.007 0.447 0.443 0.800 0.467 CB 1.229 16 residues pruned to eliminate duplicates Z: 22 12.160 1.949 0.485 0.437 0.810 0.381 CB 1.209 22 residues pruned to eliminate duplicates Z: 29 14.170 1.963 0.486 0.395 0.821 0.393 CB 1.249 29 residues pruned to eliminate duplicates Z: 21 14.372 2.042 0.220 0.608 0.900 0.350 CB 1.294 21 residues pruned to eliminate duplicates Z: 25 13.866 2.000 0.347 0.494 0.792 0.417 CB 1.336 25 residues pruned to eliminate duplicates Z: 15 17.278 2.079 0.801 0.690 0.857 0.429 CB 1.209 15 residues pruned to eliminate duplicates Z: 21 13.624 2.038 0.525 0.471 0.950 0.400 CB 1.063 21 residues pruned to eliminate duplicates Z: 23 12.243 1.983 0.400 0.339 0.909 0.273 CB 1.233 23 residues pruned to eliminate duplicates Z: 10 11.812 2.022 0.471 0.600 0.778 0.444 CB 1.548 16 residues pruned to eliminate duplicates Z: 10 17.563 2.006 0.800 0.750 0.778 0.556 CB 1.668 10 residues pruned to eliminate duplicates Z: 9 10.405 2.215 0.715 0.440 0.750 0.375 CB 1.374 20 residues pruned to eliminate duplicates Z: 7 9.750 2.003 0.425 0.683 0.833 0.667 O 1.415 7 residues pruned to eliminate duplicates Z: 14 7.961 1.960 0.327 0.385 0.769 0.154 CB 1.246 14 residues pruned to eliminate duplicates Z: 10 7.454 2.287 0.762 0.400 0.667 0.333 CA 1.028 10 residues pruned to eliminate duplicates Z: 11 11.974 2.032 0.838 0.462 0.800 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 18 22.378 2.114 0.864 0.735 0.882 0.706 CB 1.264 18 residues pruned to eliminate duplicates Z: 16 21.867 2.101 0.927 0.702 0.867 0.600 CB 1.338 16 residues pruned to eliminate duplicates Z: 11 13.287 1.982 0.668 0.602 0.900 0.400 N 1.282 11 residues pruned to eliminate duplicates Z: 8 14.081 2.304 0.542 0.667 0.857 0.286 CB 1.498 8 residues pruned to eliminate duplicates Z: 13 22.414 2.105 0.838 0.712 0.917 0.333 CB 1.506 14 residues pruned to eliminate duplicates Z: 19 19.458 2.099 0.763 0.700 0.833 0.556 CB 1.239 19 residues pruned to eliminate duplicates Z: 11 8.384 2.107 0.680 0.569 0.600 0.400 CB 1.168 11 residues pruned to eliminate duplicates Z: 11 8.472 1.988 0.270 0.418 0.800 0.500 CB 1.444 11 residues pruned to eliminate duplicates Z: 10 10.814 2.032 0.335 0.516 1.000 0.444 N 1.308 26 residues pruned to eliminate duplicates Z: 13 19.153 2.068 0.817 0.818 0.833 0.667 CB 1.340 14 residues pruned to eliminate duplicates Z: 14 19.591 2.047 0.845 0.816 0.846 0.538 CB 1.292 13 residues pruned to eliminate duplicates Z: 14 14.369 1.984 0.492 0.698 0.846 0.538 CA 1.329 14 residues pruned to eliminate duplicates Z: 11 9.664 1.840 0.406 0.681 0.900 0.300 CB 1.111 8 residues pruned to eliminate duplicates Z: 8 4.954 1.961 0.483 0.749 0.571 0.143 CB 0.903 8 residues pruned to eliminate duplicates Z: 11 7.942 1.860 0.202 0.688 0.900 0.200 CB 1.051 11 residues pruned to eliminate duplicates Z: 9 7.621 1.946 0.665 0.647 0.875 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 15 11.217 1.564 0.759 0.539 0.929 0.214 CB 1.129 11 residues pruned to eliminate duplicates Z: 10 12.668 2.024 0.723 0.663 1.000 0.333 CB 1.041 10 residues pruned to eliminate duplicates Z: 7 3.618 1.809 0.268 0.520 0.833 0.500 CB 0.758 7 residues pruned to eliminate duplicates Z: 10 4.084 1.668 0.256 0.407 0.889 0.444 CB 0.806 Z: 6 7.940 1.798 0.406 0.814 1.000 0.600 CB 1.069 5 residues pruned to eliminate duplicates Z: 8 8.477 1.727 0.521 0.796 0.857 0.571 CB 1.099 8 residues pruned to eliminate duplicates Z: 6 7.138 1.745 1.108 0.874 0.800 0.600 CB 0.789 6 residues pruned to eliminate duplicates Z: 7 3.177 1.621 0.494 0.822 1.000 1.000 CB 0.405 7 residues pruned to eliminate duplicates Z: 14 9.563 1.793 0.390 0.476 0.923 0.538 CB 1.182 15 residues pruned to eliminate duplicates Z: 9 10.860 1.823 0.550 0.670 1.000 0.875 CB 1.161 9 residues pruned to eliminate duplicates Z: 7 8.484 1.976 0.491 0.733 0.667 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 16 10.202 1.746 0.455 0.527 0.867 0.600 CB 1.165 16 residues pruned to eliminate duplicates Z: 7 10.474 1.958 0.440 0.853 0.833 0.833 CB 1.344 7 residues pruned to eliminate duplicates Z: 15 11.076 1.855 0.387 0.541 0.929 0.786 CB 1.191 15 residues pruned to eliminate duplicates Z: 6 11.482 1.925 0.446 0.786 1.000 1.000 CB 1.434 6 residues pruned to eliminate duplicates Z: 7 8.154 1.836 0.480 0.648 0.833 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 8 16.736 2.268 0.276 0.798 1.000 0.857 CB 1.684 10 residues pruned to eliminate duplicates Z: 9 14.551 2.008 0.376 0.786 1.000 0.875 CB 1.448 9 residues pruned to eliminate duplicates Z: 10 15.070 1.955 0.705 0.678 0.778 0.556 CB 1.644 9 residues pruned to eliminate duplicates Z: 10 14.981 1.977 0.563 0.797 0.889 0.556 CB 1.402 10 residues pruned to eliminate duplicates Z: 9 12.893 2.065 0.304 0.809 1.000 0.750 CB 1.293 9 residues pruned to eliminate duplicates Z: 10 17.384 2.063 0.901 0.708 1.000 0.556 CB 1.223 9 residues pruned to eliminate duplicates Z: 10 13.178 2.047 0.644 0.723 1.000 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 6.355 2.029 0.450 0.607 0.800 0.800 CB 1.091 6 residues pruned to eliminate duplicates Z: 8 6.672 1.945 0.188 0.622 0.714 0.286 CB 1.361 Z: 10 4.720 1.624 0.496 0.678 0.556 0.444 CB 0.989 7 residues pruned to eliminate duplicates Z: 9 8.957 1.774 0.185 0.673 1.000 0.625 CB 1.284 10 residues pruned to eliminate duplicates Z: 8 7.805 1.810 0.197 0.647 0.857 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 11 7.143 1.754 0.096 0.583 0.800 0.500 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 6.972 1.687 0.290 0.387 0.875 0.250 CB 1.459 10 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 11 E: 25 F: 14 G: 11 H: 12 I: 15 J: 31 K: 15 L: 9 M: 14 N: 10 O: 9 P: 21 CC for partial structure against native data = 15.08 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.681, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.795, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.849, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.837, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.824, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.818, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.813, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.808, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.803, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2137 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 430 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 16.613 2.180 0.312 0.876 1.000 0.750 CB 1.492 B: 9 17.170 2.192 0.597 0.806 0.875 0.625 CB 1.518 9 residues pruned to eliminate duplicates C: 9 21.182 2.101 0.603 0.861 1.000 0.750 CB 1.634 10 residues pruned to eliminate duplicates D: 11 20.422 2.068 0.666 0.720 0.900 0.500 CB 1.707 E: 10 7.413 1.708 0.361 0.540 0.889 0.444 CB 1.150 F: 9 15.000 2.051 0.829 0.813 0.750 0.500 CB 1.436 G: 14 6.136 1.855 0.150 0.258 0.846 0.692 N 1.245 H: 9 10.356 2.058 0.057 0.810 0.875 0.500 CB 1.468 I: 6 4.974 1.866 0.728 0.714 0.600 0.600 CB 0.947 6 residues pruned to eliminate duplicates J: 8 15.040 2.112 0.794 0.849 1.000 0.429 CB 1.112 8 residues pruned to eliminate duplicates K: 6 2.758 1.693 0.035 0.382 0.800 0.600 CB 0.997 L: 6 10.795 1.978 0.876 0.837 1.000 0.800 CB 0.973 M: 7 11.709 1.935 0.174 0.831 1.000 0.667 N 1.581 7 residues pruned to eliminate duplicates N: 9 15.423 1.944 0.698 0.736 0.875 0.500 CB 1.528 O: 12 12.630 1.952 0.639 0.779 0.818 0.636 CB 1.138 11 residues pruned to eliminate duplicates P: 7 14.030 1.738 0.808 0.836 1.000 0.667 N 1.364 7 residues pruned to eliminate duplicates Q: 8 8.772 1.772 0.894 0.809 1.000 0.429 CB 0.755 R: 15 14.095 1.757 0.748 0.738 0.929 0.643 CB 1.067 S: 13 23.010 2.051 1.072 0.837 0.917 0.583 CB 1.275 14 residues pruned to eliminate duplicates T: 6 7.397 1.865 0.238 0.450 1.000 0.400 CB 1.508 U: 10 6.712 1.591 0.338 0.590 1.000 0.556 CB 0.965 V: 8 4.721 1.641 0.191 0.469 0.857 0.286 CB 1.099 7 residues pruned to eliminate duplicates W: 7 3.619 1.751 0.028 0.331 0.833 0.333 CB 1.186 7 residues pruned to eliminate duplicates X: 9 6.670 1.682 0.415 0.667 1.000 0.500 CB 0.849 Y: 9 12.080 2.108 0.604 0.807 0.750 0.375 CB 1.288 8 residues pruned to eliminate duplicates Z: 9 9.283 1.964 0.237 0.591 0.875 0.625 N 1.416 Z: 9 11.534 2.128 0.224 0.686 1.000 0.750 CB 1.320 Z: 6 9.078 1.864 0.227 0.773 1.000 0.600 CB 1.394 Z: 11 10.460 1.862 0.588 0.746 0.800 0.300 CA 1.122 11 residues pruned to eliminate duplicates Z: 8 16.376 2.051 1.095 0.795 0.714 0.429 CA 1.557 8 residues pruned to eliminate duplicates Z: 6 7.003 1.774 0.489 0.696 0.800 0.600 CB 1.239 6 residues pruned to eliminate duplicates Z: 7 6.326 1.924 0.221 0.490 0.667 0.667 CB 1.666 Z: 14 10.293 1.627 0.563 0.789 0.769 0.692 N 1.132 14 residues pruned to eliminate duplicates Z: 8 5.212 1.591 -0.077 0.673 1.000 0.714 CB 1.143 Z: 8 2.783 1.516 0.417 0.251 0.571 0.429 CB 1.140 Z: 15 8.076 1.961 -0.008 0.419 1.000 0.429 CB 1.206 17 residues pruned to eliminate duplicates Z: 9 7.584 2.015 0.172 0.346 0.875 0.500 CB 1.535 9 residues pruned to eliminate duplicates Z: 9 16.602 2.149 0.646 0.754 0.875 0.750 CB 1.512 9 residues pruned to eliminate duplicates Z: 8 4.253 1.794 0.075 0.392 0.857 0.571 CB 1.090 Z: 9 4.211 1.808 -0.104 0.517 0.875 0.250 CB 1.033 Z: 12 10.000 1.850 0.619 0.370 0.818 0.636 CB 1.415 18 residues pruned to eliminate duplicates Z: 7 10.374 1.643 0.865 0.783 0.833 0.500 N 1.292 Z: 7 2.886 1.907 0.445 0.352 0.667 0.500 CB 0.752 7 residues pruned to eliminate duplicates Z: 6 4.523 1.707 0.747 0.551 0.800 0.600 CB 0.806 Z: 13 13.261 2.120 0.305 0.755 0.833 0.500 CB 1.323 13 residues pruned to eliminate duplicates Z: 11 2.912 1.880 -0.161 0.291 0.600 0.300 CB 1.231 Z: 6 2.941 1.810 0.019 0.653 0.800 0.600 CB 0.773 5 residues pruned to eliminate duplicates Z: 12 9.834 1.895 0.239 0.687 0.818 0.455 CB 1.301 9 residues pruned to eliminate duplicates Z: 10 11.431 1.782 0.491 0.788 0.889 0.778 CB 1.253 10 residues pruned to eliminate duplicates Z: 6 3.945 1.605 0.192 0.385 0.800 0.800 C 1.302 Z: 7 6.105 2.062 0.926 0.637 0.667 0.333 CB 0.828 7 residues pruned to eliminate duplicates Z: 10 9.588 2.064 0.735 0.601 0.667 0.444 CA 1.216 10 residues pruned to eliminate duplicates Z: 10 8.948 1.822 0.674 0.662 0.667 0.333 CB 1.263 7 residues pruned to eliminate duplicates Z: 24 13.694 1.806 0.441 0.433 0.870 0.522 CB 1.352 21 residues pruned to eliminate duplicates Z: 7 3.569 1.538 0.586 0.832 0.833 0.833 CB 0.538 Z: 7 6.069 1.897 0.931 0.551 0.667 0.333 CB 0.965 Z: 9 8.154 1.977 0.730 0.378 0.750 0.500 CB 1.281 Z: 11 11.426 2.014 0.449 0.815 0.900 0.600 CB 1.047 11 residues pruned to eliminate duplicates Z: 14 7.413 1.816 0.104 0.583 0.846 0.692 CB 1.120 Z: 16 11.431 1.980 0.739 0.796 0.667 0.533 CB 0.992 16 residues pruned to eliminate duplicates Z: 7 2.701 1.422 0.284 0.294 0.667 0.167 N 1.141 Z: 11 13.573 1.992 0.367 0.736 0.900 0.600 CB 1.417 9 residues pruned to eliminate duplicates Z: 7 5.599 1.922 0.242 0.625 0.667 0.333 CB 1.277 7 residues pruned to eliminate duplicates Z: 8 9.735 1.898 0.949 0.270 0.857 0.286 CB 1.507 Z: 7 6.241 1.940 0.486 0.651 0.833 0.833 CB 0.921 Z: 8 7.865 1.803 0.077 0.794 1.000 1.000 N 1.183 8 residues pruned to eliminate duplicates Z: 6 6.046 1.784 0.449 0.782 1.000 1.000 N 0.816 Z: 9 14.709 1.955 0.419 0.838 0.875 0.875 CA 1.601 9 residues pruned to eliminate duplicates Z: 9 12.715 1.931 0.458 0.637 0.875 0.500 CB 1.604 13 residues pruned to eliminate duplicates Z: 6 6.066 1.881 0.578 0.684 0.800 0.600 CB 0.965 Z: 10 12.783 2.022 0.339 0.725 0.778 0.556 CB 1.652 10 residues pruned to eliminate duplicates Z: 7 4.137 1.739 0.359 0.499 0.667 0.500 CB 1.073 Z: 7 2.183 1.154 0.726 0.312 0.667 0.500 N 0.826 6 1.151 1.667 0.397 0.253 0.600 0.400 CB 0.489 ? Z: 6 4.919 1.773 0.070 0.671 0.800 0.600 CB 1.238 Z: 6 6.328 1.749 0.384 0.603 0.800 0.800 N 1.325 6 residues pruned to eliminate duplicates Z: 9 9.291 1.631 1.076 0.831 0.750 0.500 N 0.972 9 residues pruned to eliminate duplicates Z: 7 4.090 1.485 0.566 0.677 0.667 0.500 N 0.915 Z: 6 6.805 2.034 -0.155 0.662 1.000 0.600 CB 1.524 6 residues pruned to eliminate duplicates Z: 17 10.214 1.941 0.622 0.360 0.625 0.250 CB 1.509 29 residues pruned to eliminate duplicates Z: 6 5.450 1.684 0.230 0.637 0.800 0.400 CB 1.293 6 residues pruned to eliminate duplicates Z: 10 6.713 1.730 0.156 0.713 0.889 0.556 CB 1.037 10 residues pruned to eliminate duplicates Z: 14 15.229 1.991 0.163 0.802 1.000 0.615 CB 1.401 10 residues pruned to eliminate duplicates Z: 8 6.334 1.867 0.100 0.483 1.000 0.571 CA 1.186 Z: 8 14.280 1.965 0.922 0.824 0.857 0.429 CB 1.259 8 residues pruned to eliminate duplicates Z: 10 6.879 1.974 0.059 0.576 0.889 0.222 CB 1.147 9 residues pruned to eliminate duplicates Z: 14 12.489 1.869 0.493 0.760 1.000 0.846 CB 0.985 14 residues pruned to eliminate duplicates Z: 9 4.848 1.707 0.238 0.411 0.750 0.625 CB 1.186 7 residues pruned to eliminate duplicates Z: 10 7.303 1.693 0.393 0.691 0.667 0.222 CB 1.299 Z: 15 9.640 1.789 0.837 0.627 0.857 0.571 CB 0.811 15 residues pruned to eliminate duplicates Z: 11 15.180 1.900 0.406 0.758 0.900 0.600 CB 1.587 11 residues pruned to eliminate duplicates Z: 7 3.556 1.430 0.207 0.492 0.833 0.333 CB 1.017 Z: 7 4.685 2.078 0.600 0.770 1.000 0.833 CB 0.453 Z: 8 4.936 1.526 0.464 0.577 0.857 0.714 CB 0.905 8 residues pruned to eliminate duplicates Z: 6 3.462 1.421 0.688 0.797 1.000 0.800 CB 0.498 Z: 7 5.781 1.743 0.917 0.548 0.667 0.667 CB 1.012 6 residues pruned to eliminate duplicates Z: 8 9.672 1.998 0.314 0.785 0.857 0.714 CB 1.264 8 residues pruned to eliminate duplicates 6 1.316 1.565 0.003 0.548 0.800 0.600 CB 0.447 ? Z: 7 3.854 1.738 0.098 0.392 0.833 0.500 CB 1.109 6 residues pruned to eliminate duplicates Z: 9 3.784 1.772 -0.027 0.338 0.750 0.375 N 1.234 Z: 6 4.596 1.575 0.596 0.579 1.000 0.800 CB 0.758 Z: 11 5.111 1.656 0.273 0.304 0.800 0.500 CB 1.192 Z: 6 5.661 1.443 0.802 0.562 1.000 0.600 O 0.917 Z: 8 21.982 2.271 0.444 0.821 1.000 0.857 CA 1.918 8 residues pruned to eliminate duplicates Z: 11 9.755 1.907 0.195 0.620 0.900 0.500 CB 1.343 Z: 13 16.049 1.985 0.336 0.785 1.000 0.667 CB 1.360 13 residues pruned to eliminate duplicates Z: 8 4.932 1.476 0.454 0.618 0.857 0.571 N 0.907 Z: 6 2.749 1.496 0.338 0.486 1.000 0.600 CB 0.623 Z: 10 6.472 1.581 0.264 0.622 0.889 0.556 CB 1.083 Z: 10 5.882 1.722 0.546 0.740 0.667 0.556 CB 0.892 11 residues pruned to eliminate duplicates Z: 6 3.411 1.856 0.561 0.741 0.600 0.400 CB 0.707 Z: 9 5.537 2.025 0.098 0.569 0.875 0.625 CB 0.941 9 residues pruned to eliminate duplicates Z: 7 4.085 1.452 0.204 0.497 1.000 0.333 O 0.956 4 residues pruned to eliminate duplicates Z: 6 5.441 1.731 0.279 0.745 1.000 1.000 CB 0.883 6 residues pruned to eliminate duplicates Z: 8 4.616 1.715 0.719 0.324 0.714 0.429 CB 1.006 Z: 8 10.614 1.976 0.383 0.731 1.000 0.571 CB 1.193 9 residues pruned to eliminate duplicates Z: 9 3.200 1.253 -0.187 0.556 1.000 0.625 C 1.051 Z: 7 3.250 1.594 0.450 0.383 0.667 0.667 CB 0.975 Z: 7 6.210 1.830 0.319 0.811 1.000 0.667 CB 0.801 7 residues pruned to eliminate duplicates Z: 12 5.961 1.661 0.041 0.432 1.000 0.545 CB 1.115 Z: 7 5.688 1.590 0.302 0.526 1.000 0.500 CB 1.094 Z: 8 3.385 1.745 0.328 0.246 0.714 0.571 O 1.036 Z: 7 5.394 1.798 0.182 0.677 0.833 0.833 CB 1.057 8 residues pruned to eliminate duplicates Z: 7 5.985 2.057 0.362 0.256 0.667 0.333 CB 1.729 10 residues pruned to eliminate duplicates Z: 7 5.074 1.610 0.259 0.623 0.833 0.500 N 1.092 Z: 7 2.980 1.589 0.482 0.344 0.667 0.667 CB 0.917 6 1.738 1.626 -0.119 0.366 0.800 0.200 CB 0.784 ? Z: 6 5.645 2.136 0.097 0.412 0.800 0.600 CB 1.477 6 residues pruned to eliminate duplicates Z: 9 18.016 2.151 0.346 0.690 1.000 0.625 CB 1.849 9 residues pruned to eliminate duplicates Z: 7 12.993 2.117 0.933 0.671 1.000 0.833 CB 1.107 7 residues pruned to eliminate duplicates Z: 6 4.113 1.801 0.355 0.447 0.800 0.600 CB 0.995 Z: 15 4.967 1.704 0.160 0.458 0.786 0.500 CB 0.892 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.438 1.798 0.171 0.373 1.000 0.400 CA 1.079 Z: 8 25.322 2.302 0.731 0.836 1.000 0.714 CB 1.797 8 residues pruned to eliminate duplicates Z: 13 9.288 1.920 0.377 0.552 0.833 0.500 CB 1.157 13 residues pruned to eliminate duplicates Z: 11 12.486 1.983 0.559 0.594 0.800 0.600 CB 1.460 11 residues pruned to eliminate duplicates Z: 8 15.385 2.044 0.902 0.735 0.857 0.571 CB 1.413 8 residues pruned to eliminate duplicates Z: 20 13.358 1.983 0.450 0.569 0.895 0.421 CB 1.114 27 residues pruned to eliminate duplicates Z: 8 26.669 2.296 0.767 0.837 1.000 0.714 CA 1.858 9 residues pruned to eliminate duplicates Z: 7 2.169 1.428 0.628 0.555 1.000 0.500 CB 0.361 5 residues pruned to eliminate duplicates Z: 7 3.162 1.487 0.273 0.353 0.833 0.500 N 0.959 7 residues pruned to eliminate duplicates Z: 19 7.716 1.793 0.246 0.391 0.833 0.444 CB 1.096 19 residues pruned to eliminate duplicates Z: 6 4.789 1.535 0.816 0.718 0.600 0.400 N 1.051 6 residues pruned to eliminate duplicates Z: 9 7.771 1.782 0.462 0.463 0.875 0.875 CB 1.251 9 residues pruned to eliminate duplicates Z: 14 10.463 1.805 0.462 0.471 0.923 0.692 CB 1.226 14 residues pruned to eliminate duplicates Z: 10 7.006 2.005 0.314 0.305 0.778 0.556 CB 1.415 10 residues pruned to eliminate duplicates Z: 9 8.714 1.844 0.271 0.459 1.000 0.625 CA 1.371 9 residues pruned to eliminate duplicates Z: 11 8.361 1.902 0.250 0.364 0.900 0.600 CB 1.430 11 residues pruned to eliminate duplicates Z: 14 9.003 1.833 0.524 0.384 0.846 0.538 CB 1.196 14 residues pruned to eliminate duplicates Z: 11 12.353 1.962 0.518 0.384 1.000 0.400 CB 1.483 11 residues pruned to eliminate duplicates Z: 14 12.241 1.872 0.549 0.491 0.923 0.615 CB 1.280 14 residues pruned to eliminate duplicates Z: 11 13.040 1.969 0.577 0.457 0.900 0.700 CB 1.542 11 residues pruned to eliminate duplicates Z: 14 8.692 1.906 0.408 0.242 0.846 0.385 CB 1.430 14 residues pruned to eliminate duplicates Z: 6 6.743 1.988 0.192 0.468 0.800 0.600 N 1.643 6 residues pruned to eliminate duplicates Z: 10 10.647 1.931 0.393 0.472 0.889 0.556 N 1.527 9 residues pruned to eliminate duplicates Z: 6 4.093 1.756 -0.107 0.666 0.800 0.200 CB 1.252 6 residues pruned to eliminate duplicates Z: 18 3.330 1.601 0.418 0.218 0.588 0.294 CB 0.843 12 residues pruned to eliminate duplicates Z: 9 11.319 1.869 0.635 0.806 0.750 0.625 CB 1.336 21 residues pruned to eliminate duplicates Z: 10 13.033 1.797 0.418 0.876 0.889 0.556 CB 1.395 9 residues pruned to eliminate duplicates Z: 13 16.356 1.805 0.751 0.869 0.917 0.583 CB 1.191 9 residues pruned to eliminate duplicates Z: 11 8.215 1.684 0.288 0.775 0.800 0.500 N 1.174 11 residues pruned to eliminate duplicates Z: 10 2.981 1.745 0.506 0.366 0.444 0.222 CB 0.982 10 residues pruned to eliminate duplicates Z: 12 9.473 1.656 0.288 0.632 0.909 0.455 CA 1.302 12 residues pruned to eliminate duplicates Z: 10 16.793 1.742 0.755 0.866 1.000 0.667 CB 1.341 10 residues pruned to eliminate duplicates Z: 10 6.481 1.711 0.429 0.428 0.778 0.556 N 1.224 10 residues pruned to eliminate duplicates Z: 6 3.423 1.751 0.148 0.322 1.000 0.600 CB 0.926 Z: 8 9.143 1.722 0.191 0.813 0.857 0.714 O 1.497 6 residues pruned to eliminate duplicates Z: 10 7.518 1.659 0.495 0.691 0.778 0.556 CB 1.091 8 residues pruned to eliminate duplicates Z: 9 10.739 1.724 0.544 0.789 0.875 0.625 CB 1.264 10 residues pruned to eliminate duplicates Z: 11 8.338 1.661 0.554 0.650 0.800 0.500 CB 1.111 10 residues pruned to eliminate duplicates Z: 10 12.280 1.721 0.617 0.773 1.000 0.667 CB 1.156 9 residues pruned to eliminate duplicates Z: 6 9.091 1.795 0.861 0.717 0.800 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 7 4.529 1.691 1.144 0.482 0.667 0.667 CB 0.779 7 residues pruned to eliminate duplicates Z: 10 15.019 2.153 0.671 0.510 0.778 0.556 CB 1.771 11 residues pruned to eliminate duplicates Z: 9 12.251 2.121 0.516 0.814 0.750 0.625 CB 1.366 9 residues pruned to eliminate duplicates Z: 7 9.746 2.215 0.645 0.569 0.833 0.833 CB 1.226 7 residues pruned to eliminate duplicates Z: 10 19.816 2.168 0.814 0.746 0.889 0.667 CB 1.516 10 residues pruned to eliminate duplicates Z: 8 12.874 2.330 0.950 0.825 0.714 0.571 CB 1.132 8 residues pruned to eliminate duplicates Z: 9 14.394 2.263 0.710 0.850 0.875 0.875 CB 1.113 9 residues pruned to eliminate duplicates Z: 11 12.794 2.200 0.638 0.740 0.900 0.500 CB 1.006 8 residues pruned to eliminate duplicates Z: 6 9.224 1.920 0.401 0.576 1.000 0.200 N 1.425 5 residues pruned to eliminate duplicates Z: 6 6.042 1.767 0.463 0.620 0.800 0.400 CB 1.166 6 residues pruned to eliminate duplicates Z: 12 9.065 2.085 0.245 0.531 0.727 0.364 N 1.405 12 residues pruned to eliminate duplicates Z: 10 12.909 2.068 0.920 0.482 0.778 0.333 CB 1.418 10 residues pruned to eliminate duplicates Z: 11 9.137 2.010 0.629 0.522 0.700 0.400 N 1.233 11 residues pruned to eliminate duplicates Z: 11 19.581 2.264 0.600 0.673 0.900 0.500 CB 1.620 11 residues pruned to eliminate duplicates Z: 12 10.872 2.243 0.364 0.553 0.727 0.455 CB 1.399 12 residues pruned to eliminate duplicates Z: 12 13.505 2.176 0.560 0.614 0.727 0.455 CB 1.481 12 residues pruned to eliminate duplicates Z: 12 15.516 2.243 0.575 0.661 0.727 0.545 CB 1.568 12 residues pruned to eliminate duplicates Z: 6 4.993 1.984 0.102 0.445 0.800 0.600 O 1.350 6 residues pruned to eliminate duplicates Z: 13 12.999 2.188 0.187 0.519 0.917 0.333 CB 1.547 13 residues pruned to eliminate duplicates Z: 12 11.166 2.207 0.217 0.604 0.818 0.455 CB 1.388 12 residues pruned to eliminate duplicates Z: 6 2.952 1.751 0.477 0.111 0.600 0.000 CA 1.392 Z: 7 3.845 1.737 0.230 0.462 0.833 0.333 N 0.916 6 residues pruned to eliminate duplicates Z: 8 8.022 1.711 0.216 0.823 1.000 0.571 N 1.102 13 residues pruned to eliminate duplicates Z: 8 8.779 1.706 0.332 0.819 1.000 0.857 CB 1.108 18 residues pruned to eliminate duplicates Z: 6 4.998 1.684 0.291 0.799 0.800 0.800 CB 0.990 6 residues pruned to eliminate duplicates Z: 23 6.877 1.823 0.093 0.380 0.682 0.273 CB 1.226 9 residues pruned to eliminate duplicates Z: 9 5.800 1.549 0.660 0.638 0.750 0.500 CA 0.934 9 residues pruned to eliminate duplicates Z: 13 4.946 1.789 0.318 0.247 0.750 0.250 CB 1.081 13 residues pruned to eliminate duplicates Z: 10 4.421 1.865 0.137 0.306 0.778 0.333 CB 1.109 10 residues pruned to eliminate duplicates 7 1.847 1.837 -0.214 0.288 0.833 0.333 CB 0.796 ? Z: 6 2.459 1.869 -0.366 0.359 1.000 0.200 CB 1.081 6 residues pruned to eliminate duplicates Z: 6 3.386 1.779 0.190 0.246 0.800 0.000 CB 1.199 Z: 11 8.661 1.799 0.414 0.779 1.000 0.700 CB 0.842 11 residues pruned to eliminate duplicates Z: 14 7.154 1.870 0.587 0.376 0.846 0.308 CB 0.902 16 residues pruned to eliminate duplicates Z: 7 5.720 1.571 0.213 0.693 1.000 1.000 CB 1.028 7 residues pruned to eliminate duplicates Z: 10 7.805 1.888 0.291 0.548 0.889 0.778 CB 1.146 10 residues pruned to eliminate duplicates Z: 10 8.402 1.890 0.372 0.611 0.889 0.667 CB 1.094 10 residues pruned to eliminate duplicates Z: 10 8.572 1.866 0.664 0.508 0.889 0.556 CB 1.028 10 residues pruned to eliminate duplicates Z: 14 9.284 1.828 0.392 0.492 0.923 0.308 CB 1.105 14 residues pruned to eliminate duplicates Z: 9 7.742 2.041 0.251 0.547 0.625 0.500 N 1.637 9 residues pruned to eliminate duplicates Z: 15 13.683 1.878 0.708 0.633 0.929 0.500 CB 1.084 15 residues pruned to eliminate duplicates Z: 14 16.070 1.961 0.683 0.655 0.923 0.462 CB 1.267 14 residues pruned to eliminate duplicates Z: 11 7.646 1.910 0.518 0.426 0.700 0.400 CA 1.286 11 residues pruned to eliminate duplicates Z: 9 10.419 2.002 0.171 0.633 0.875 0.625 CB 1.585 33 residues pruned to eliminate duplicates Z: 13 8.257 1.808 0.516 0.556 0.750 0.333 CB 1.098 13 residues pruned to eliminate duplicates Z: 9 6.676 1.824 0.766 0.546 0.500 0.125 CB 1.402 10 residues pruned to eliminate duplicates Z: 7 5.309 1.804 -0.147 0.545 1.000 0.000 CA 1.348 6 residues pruned to eliminate duplicates Z: 8 6.794 1.466 0.694 0.364 1.000 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 13 10.231 1.879 0.324 0.534 0.833 0.250 CB 1.378 13 residues pruned to eliminate duplicates Z: 8 12.134 2.270 0.412 0.728 0.857 0.429 CB 1.359 9 residues pruned to eliminate duplicates Z: 8 10.928 2.190 0.809 0.681 0.714 0.286 CB 1.235 8 residues pruned to eliminate duplicates Z: 14 10.613 1.903 0.632 0.520 0.846 0.538 CB 1.098 9 residues pruned to eliminate duplicates Z: 6 6.348 1.867 0.292 0.716 1.000 0.200 CB 0.968 10 residues pruned to eliminate duplicates Z: 9 11.602 1.925 0.412 0.732 1.000 0.375 CB 1.225 8 residues pruned to eliminate duplicates Z: 8 10.392 1.896 0.721 0.593 0.857 0.286 CB 1.285 8 residues pruned to eliminate duplicates Z: 11 16.475 2.054 0.578 0.683 1.000 0.400 CB 1.358 11 residues pruned to eliminate duplicates Z: 8 4.512 1.794 0.505 0.505 0.857 0.429 CB 0.733 8 residues pruned to eliminate duplicates Z: 10 5.436 1.590 0.383 0.447 0.778 0.222 CB 1.119 10 residues pruned to eliminate duplicates Z: 7 4.061 1.660 0.412 0.486 0.667 0.167 CB 1.076 5 residues pruned to eliminate duplicates Z: 9 6.774 1.822 0.391 0.813 0.875 0.750 CB 0.822 12 residues pruned to eliminate duplicates Z: 11 8.576 1.784 0.474 0.731 1.000 0.400 CB 0.838 10 residues pruned to eliminate duplicates Z: 10 10.913 1.849 0.536 0.806 1.000 0.667 CB 0.980 10 residues pruned to eliminate duplicates Z: 7 12.451 1.839 0.746 0.883 1.000 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 11 8.352 1.819 0.329 0.637 0.900 0.600 CB 1.067 9 residues pruned to eliminate duplicates Z: 9 6.479 1.707 0.265 0.734 1.000 0.625 CB 0.859 Z: 7 11.073 1.786 0.493 0.835 1.000 1.000 CA 1.270 7 residues pruned to eliminate duplicates Z: 8 6.767 1.788 0.586 0.770 0.714 0.714 CB 0.994 8 residues pruned to eliminate duplicates Z: 8 7.438 1.792 0.339 0.614 0.714 0.286 CB 1.472 6 residues pruned to eliminate duplicates Z: 6 3.155 1.474 0.847 0.546 1.000 0.600 CB 0.495 6 residues pruned to eliminate duplicates Z: 17 16.829 2.199 0.471 0.565 0.875 0.500 CB 1.396 17 residues pruned to eliminate duplicates Z: 8 15.890 2.429 0.236 0.749 1.000 0.429 CB 1.602 8 residues pruned to eliminate duplicates Z: 10 9.247 2.084 0.384 0.574 0.889 0.444 CB 1.119 10 residues pruned to eliminate duplicates Z: 8 12.708 2.436 0.287 0.598 0.857 0.429 CB 1.629 8 residues pruned to eliminate duplicates Z: 26 16.700 2.059 0.371 0.502 0.800 0.400 CB 1.476 27 residues pruned to eliminate duplicates Z: 13 16.411 1.858 0.641 0.674 1.000 0.500 CB 1.324 13 residues pruned to eliminate duplicates Z: 7 9.872 1.899 0.566 0.563 0.833 0.167 CB 1.531 7 residues pruned to eliminate duplicates Z: 8 9.525 1.814 0.709 0.483 0.857 0.286 CB 1.377 8 residues pruned to eliminate duplicates Z: 10 8.533 2.111 0.198 0.269 0.889 0.333 CA 1.645 15 residues pruned to eliminate duplicates Z: 6 5.500 2.248 0.233 0.375 0.800 0.200 CA 1.268 6 residues pruned to eliminate duplicates Z: 8 6.956 2.237 0.486 0.225 0.714 0.286 CA 1.528 8 residues pruned to eliminate duplicates Z: 8 10.080 2.275 0.261 0.345 0.857 0.143 CA 1.834 8 residues pruned to eliminate duplicates Z: 9 6.032 2.017 0.364 0.549 0.500 0.125 CB 1.479 9 residues pruned to eliminate duplicates Z: 11 7.561 2.036 0.214 0.305 0.800 0.400 CB 1.502 11 residues pruned to eliminate duplicates Z: 13 6.822 1.720 0.515 0.553 0.667 0.333 CB 1.077 13 residues pruned to eliminate duplicates Z: 13 8.642 1.985 0.675 0.656 0.500 0.417 N 1.298 13 residues pruned to eliminate duplicates Z: 8 12.989 2.206 0.572 0.808 0.714 0.571 CB 1.515 8 residues pruned to eliminate duplicates Z: 12 7.459 2.023 0.674 0.492 0.636 0.364 CB 1.052 12 residues pruned to eliminate duplicates Z: 12 25.879 2.252 0.844 0.820 0.909 0.636 CA 1.565 18 residues pruned to eliminate duplicates Z: 18 23.988 2.051 0.703 0.780 0.882 0.588 CA 1.475 18 residues pruned to eliminate duplicates Z: 13 12.852 1.930 0.685 0.493 0.917 0.583 N 1.253 13 residues pruned to eliminate duplicates Z: 14 29.294 2.250 0.892 0.707 1.000 0.385 CA 1.581 14 residues pruned to eliminate duplicates Z: 17 22.330 2.067 0.859 0.736 0.812 0.438 CB 1.447 17 residues pruned to eliminate duplicates Z: 11 8.273 2.118 0.628 0.397 0.600 0.500 CA 1.410 11 residues pruned to eliminate duplicates Z: 12 16.740 2.262 0.744 0.509 0.818 0.455 CA 1.549 12 residues pruned to eliminate duplicates Z: 10 17.544 2.414 0.607 0.585 0.889 0.333 CB 1.563 Z: 11 13.332 2.087 0.698 0.590 0.700 0.500 CB 1.559 11 residues pruned to eliminate duplicates Z: 18 12.411 2.090 0.446 0.459 0.824 0.647 CB 1.261 28 residues pruned to eliminate duplicates Z: 8 6.757 1.858 0.373 0.669 0.857 0.429 CB 0.999 8 residues pruned to eliminate duplicates Z: 8 10.961 2.015 0.532 0.638 0.857 0.571 CA 1.376 8 residues pruned to eliminate duplicates Z: 12 15.142 2.218 0.367 0.748 0.818 0.455 CB 1.475 12 residues pruned to eliminate duplicates Z: 12 17.251 2.198 0.464 0.767 0.909 0.364 CB 1.403 12 residues pruned to eliminate duplicates 223 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 9 D: 6 E: 16 F: 27 G: 14 H: 11 I: 12 J: 16 K: 18 L: 11 M: 11 N: 11 O: 17 P: 10 Q: 18 CC for partial structure against native data = 14.12 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.680, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.809, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.856, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.842, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.833, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.824, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.817, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.811, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.804, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.798, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2186 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 437 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 22.239 2.090 0.954 0.789 1.000 0.625 CA 1.494 B: 8 9.066 2.299 0.452 0.837 0.571 0.429 CB 1.343 C: 11 20.009 1.987 0.701 0.837 1.000 0.600 CB 1.400 10 residues pruned to eliminate duplicates D: 11 22.596 1.997 0.846 0.847 1.000 0.800 CA 1.439 11 residues pruned to eliminate duplicates E: 10 10.285 2.011 0.346 0.741 1.000 0.889 CB 1.021 F: 13 10.353 1.904 0.370 0.420 0.833 0.583 CB 1.494 G: 9 19.887 2.118 0.702 0.812 1.000 0.625 CB 1.487 9 residues pruned to eliminate duplicates H: 12 16.955 2.052 0.667 0.829 0.818 0.545 CB 1.375 I: 16 7.509 1.971 0.074 0.408 0.800 0.600 CB 1.262 8 residues pruned to eliminate duplicates J: 7 16.259 2.330 0.793 0.736 0.833 0.500 CB 1.544 8 residues pruned to eliminate duplicates K: 13 11.524 1.960 0.204 0.411 1.000 0.500 N 1.547 13 residues pruned to eliminate duplicates L: 10 5.102 1.709 0.384 0.243 0.778 0.333 CB 1.244 10 residues pruned to eliminate duplicates M: 9 19.023 2.146 0.783 0.783 0.875 0.750 CB 1.566 9 residues pruned to eliminate duplicates N: 16 17.010 2.030 0.448 0.734 0.800 0.400 N 1.514 O: 8 5.328 1.786 0.089 0.478 0.857 0.286 CB 1.236 P: 10 18.358 1.871 0.841 0.800 1.000 0.556 CB 1.367 11 residues pruned to eliminate duplicates Q: 7 4.085 1.971 0.321 0.680 0.500 0.333 CB 1.085 7 residues pruned to eliminate duplicates R: 7 3.121 1.761 -0.045 0.537 1.000 0.500 CB 0.731 S: 7 7.982 1.879 0.097 0.629 1.000 0.833 N 1.399 7 residues pruned to eliminate duplicates T: 10 13.899 2.042 0.412 0.820 0.889 0.889 CB 1.370 10 residues pruned to eliminate duplicates U: 12 14.161 2.038 0.284 0.696 0.909 0.545 CB 1.500 11 residues pruned to eliminate duplicates V: 7 5.532 1.720 0.275 0.520 0.833 0.333 CB 1.213 W: 8 14.156 1.863 0.569 0.702 1.000 0.714 N 1.523 9 residues pruned to eliminate duplicates X: 8 5.967 1.771 0.294 0.415 0.857 0.286 CB 1.254 Y: 11 15.670 2.023 0.183 0.812 1.000 0.800 CB 1.579 11 residues pruned to eliminate duplicates Z: 7 14.263 2.350 0.623 0.838 0.833 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 6 9.801 2.087 0.118 0.811 1.000 0.800 CB 1.433 Z: 10 11.780 1.952 0.413 0.750 1.000 0.556 CB 1.139 Z: 12 14.326 1.872 0.733 0.889 0.909 0.818 CB 1.054 12 residues pruned to eliminate duplicates Z: 6 2.705 1.525 0.040 0.571 1.000 0.600 CB 0.712 Z: 8 10.023 2.277 0.978 0.779 0.571 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 13 23.866 2.041 0.850 0.907 0.917 0.667 CB 1.414 Z: 8 5.189 1.915 0.270 0.427 0.714 0.571 CB 1.217 8 residues pruned to eliminate duplicates Z: 7 4.544 1.490 0.891 0.342 0.833 0.500 CB 0.938 Z: 6 4.239 1.422 0.101 0.649 1.000 0.600 N 1.054 Z: 9 6.363 2.062 0.552 0.340 0.750 0.375 CB 1.116 9 residues pruned to eliminate duplicates Z: 11 11.886 2.071 0.410 0.795 0.800 0.500 CB 1.242 11 residues pruned to eliminate duplicates Z: 8 5.911 1.649 0.151 0.806 0.857 0.714 CB 1.051 Z: 9 3.093 1.713 -0.052 0.245 0.875 0.500 CB 1.032 Z: 6 6.259 1.797 0.510 0.855 0.800 0.600 CB 0.952 Z: 10 14.226 1.919 0.352 0.792 0.889 0.667 CB 1.591 8 residues pruned to eliminate duplicates Z: 8 4.899 1.843 0.060 0.667 1.000 0.571 CB 0.812 Z: 6 21.414 2.219 0.835 0.801 1.000 0.800 CB 1.808 6 residues pruned to eliminate duplicates Z: 6 5.291 1.769 0.554 0.220 1.000 0.200 CB 1.195 Z: 9 6.452 1.828 0.273 0.524 0.750 0.375 CA 1.276 Z: 9 7.110 1.624 0.355 0.483 0.875 0.500 CB 1.327 9 residues pruned to eliminate duplicates Z: 19 5.889 1.868 -0.034 0.460 0.722 0.389 CB 1.109 13 residues pruned to eliminate duplicates Z: 8 3.946 1.760 -0.100 0.816 0.857 0.857 CB 0.835 Z: 9 9.883 2.009 0.664 0.755 0.750 0.375 CB 1.110 Z: 9 6.791 1.806 0.426 0.554 0.875 0.500 CB 1.010 6 residues pruned to eliminate duplicates Z: 13 13.386 1.816 0.634 0.794 0.833 0.583 CB 1.208 10 residues pruned to eliminate duplicates Z: 7 3.100 1.529 -0.164 0.429 1.000 0.500 CB 1.066 Z: 7 11.581 2.103 0.174 0.789 1.000 0.833 CB 1.486 7 residues pruned to eliminate duplicates Z: 14 7.609 1.747 0.359 0.603 0.692 0.462 CB 1.164 Z: 7 2.474 2.039 -0.057 0.701 0.833 0.833 CB 0.525 Z: 6 5.310 1.585 0.762 0.740 0.800 0.600 CB 0.858 Z: 12 4.446 1.595 0.321 0.257 0.636 0.364 CB 1.321 Z: 8 3.296 1.663 0.108 0.609 0.714 0.429 CB 0.853 Z: 19 11.271 1.842 0.401 0.393 0.889 0.667 CB 1.297 26 residues pruned to eliminate duplicates Z: 6 4.515 1.808 0.792 0.720 0.800 0.800 CB 0.639 Z: 7 5.517 1.774 0.347 0.250 0.833 0.333 CA 1.509 8 residues pruned to eliminate duplicates Z: 6 2.956 1.272 0.440 0.426 0.800 0.400 C 0.974 Z: 8 9.655 1.725 0.479 0.791 0.857 0.571 O 1.292 8 residues pruned to eliminate duplicates Z: 9 6.633 1.569 0.178 0.827 0.750 0.625 CB 1.274 8 residues pruned to eliminate duplicates Z: 9 7.428 1.798 0.216 0.749 0.875 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 11 5.450 1.703 0.111 0.513 0.800 0.500 CB 1.124 Z: 11 2.160 1.686 0.161 0.385 0.600 0.400 CB 0.657 Z: 6 5.932 1.369 0.612 0.679 1.000 0.600 N 1.019 Z: 6 3.626 1.912 -0.114 0.456 0.800 0.600 CB 1.252 Z: 8 13.967 2.001 0.614 0.695 1.000 0.571 CA 1.369 8 residues pruned to eliminate duplicates Z: 6 2.575 1.628 0.200 0.628 0.800 0.600 CB 0.653 6 residues pruned to eliminate duplicates Z: 6 4.227 1.695 0.367 0.696 0.600 0.400 O 1.137 6 residues pruned to eliminate duplicates Z: 11 4.759 1.673 0.609 0.367 0.700 0.500 CB 0.922 Z: 6 3.071 1.655 0.248 0.498 1.000 0.400 CB 0.666 6 residues pruned to eliminate duplicates Z: 12 9.522 1.887 0.387 0.754 0.818 0.455 CB 1.069 13 residues pruned to eliminate duplicates Z: 9 3.779 1.741 0.137 0.265 0.625 0.250 CB 1.412 Z: 9 5.666 1.607 0.236 0.714 0.875 0.500 CB 0.950 Z: 9 5.131 1.791 0.207 0.371 0.750 0.375 CA 1.284 9 residues pruned to eliminate duplicates Z: 7 3.349 1.668 0.262 0.891 0.667 0.667 CB 0.700 7 residues pruned to eliminate duplicates Z: 8 10.995 2.088 0.038 0.793 1.000 0.714 CB 1.483 8 residues pruned to eliminate duplicates Z: 8 19.591 2.135 0.662 0.831 1.000 0.286 CB 1.568 9 residues pruned to eliminate duplicates Z: 10 2.636 1.793 0.305 0.296 0.667 0.556 CB 0.708 Z: 15 11.126 2.001 -0.068 0.806 0.929 0.857 CB 1.315 15 residues pruned to eliminate duplicates Z: 12 17.646 2.061 0.434 0.767 0.909 0.727 N 1.562 12 residues pruned to eliminate duplicates Z: 13 9.057 1.551 0.564 0.684 1.000 0.500 CB 0.910 15 residues pruned to eliminate duplicates Z: 11 15.237 2.167 0.148 0.806 1.000 0.700 CB 1.483 11 residues pruned to eliminate duplicates Z: 6 3.750 1.348 0.529 0.381 0.800 0.600 O 1.155 Z: 9 7.755 1.641 0.323 0.496 0.875 0.500 O 1.450 8 residues pruned to eliminate duplicates Z: 7 6.675 2.021 0.359 0.571 0.667 0.333 CA 1.390 7 residues pruned to eliminate duplicates Z: 8 3.469 1.638 0.691 0.310 0.571 0.429 N 1.022 Z: 9 4.615 1.671 0.111 0.660 0.875 0.500 CB 0.866 Z: 6 10.167 1.909 0.475 0.829 1.000 0.600 CB 1.215 8 residues pruned to eliminate duplicates Z: 7 7.743 1.905 0.123 0.655 1.000 0.667 CB 1.278 Z: 9 9.961 1.846 0.386 0.728 0.875 0.625 CB 1.281 6 residues pruned to eliminate duplicates Z: 14 22.373 1.861 0.938 0.894 0.923 0.846 CA 1.337 14 residues pruned to eliminate duplicates Z: 12 12.103 1.980 0.668 0.622 0.727 0.545 CB 1.354 12 residues pruned to eliminate duplicates Z: 6 5.688 1.953 0.562 0.842 1.000 0.800 CB 0.621 Z: 7 4.195 1.617 -0.093 0.692 1.000 0.833 CB 0.980 6 residues pruned to eliminate duplicates Z: 10 7.947 2.054 0.073 0.576 0.778 0.333 CB 1.436 10 residues pruned to eliminate duplicates Z: 9 4.014 1.767 0.423 0.238 0.625 0.500 CB 1.224 Z: 7 2.791 1.265 0.265 0.338 1.000 0.667 CB 0.850 Z: 7 6.111 1.650 0.294 0.512 0.833 0.333 O 1.385 Z: 6 3.914 1.509 0.459 0.427 1.000 0.800 CB 0.857 Z: 14 22.009 1.969 0.760 0.842 0.846 0.615 CA 1.552 14 residues pruned to eliminate duplicates Z: 9 2.634 1.427 -0.079 0.325 0.750 0.375 CB 1.144 6 residues pruned to eliminate duplicates Z: 7 4.470 1.596 0.273 0.653 1.000 0.833 N 0.779 7 residues pruned to eliminate duplicates Z: 6 4.394 1.367 0.312 0.729 0.800 0.600 CB 1.114 Z: 7 3.687 1.315 0.237 0.487 0.833 0.333 CA 1.125 Z: 8 5.699 1.555 0.969 0.830 0.857 0.714 CB 0.617 6 residues pruned to eliminate duplicates Z: 6 2.244 1.040 0.544 0.476 0.800 0.400 N 0.800 Z: 8 5.318 1.854 0.274 0.207 0.857 0.429 CB 1.405 Z: 9 6.068 1.645 0.384 0.591 0.750 0.500 CB 1.152 9 residues pruned to eliminate duplicates Z: 6 7.789 1.536 1.049 0.494 1.000 0.400 CA 1.114 Z: 12 7.224 1.822 0.382 0.563 0.727 0.455 CB 1.119 12 residues pruned to eliminate duplicates Z: 6 5.214 1.516 0.509 0.593 0.800 0.800 CB 1.166 Z: 7 9.195 1.827 0.362 0.670 1.000 0.500 C 1.289 Z: 10 5.158 1.749 0.231 0.356 0.778 0.556 CB 1.200 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.319 1.613 0.214 0.126 0.600 0.000 C 1.410 6 residues pruned to eliminate duplicates Z: 8 5.309 1.806 0.201 0.309 0.857 0.286 CB 1.334 8 residues pruned to eliminate duplicates Z: 6 4.712 1.993 -0.141 0.463 0.800 0.400 CB 1.598 6 residues pruned to eliminate duplicates Z: 6 8.629 1.857 0.393 0.636 0.800 0.600 CB 1.641 7 residues pruned to eliminate duplicates Z: 6 3.452 1.242 0.116 0.752 1.000 0.400 CB 0.889 Z: 7 3.928 1.603 0.277 0.383 0.833 0.500 CB 1.064 Z: 6 5.178 1.792 0.298 0.526 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 7 2.683 1.964 0.241 0.247 0.667 0.000 CB 0.903 Z: 7 5.943 2.107 0.329 0.628 0.667 0.667 CB 1.153 7 residues pruned to eliminate duplicates Z: 13 15.197 1.917 0.730 0.668 1.000 0.333 CB 1.132 14 residues pruned to eliminate duplicates Z: 9 11.679 2.046 0.317 0.709 0.875 0.375 CB 1.448 9 residues pruned to eliminate duplicates Z: 15 25.641 2.050 0.812 0.753 0.929 0.500 CB 1.585 15 residues pruned to eliminate duplicates Z: 13 23.810 2.044 0.889 0.866 0.917 0.500 CB 1.422 13 residues pruned to eliminate duplicates Z: 8 18.570 1.945 0.728 0.706 1.000 0.429 O 1.732 8 residues pruned to eliminate duplicates Z: 11 16.034 1.929 0.640 0.653 0.900 0.600 CB 1.544 11 residues pruned to eliminate duplicates Z: 8 16.773 2.127 0.644 0.850 0.857 0.714 CA 1.567 8 residues pruned to eliminate duplicates Z: 13 13.010 1.944 0.530 0.605 0.750 0.417 N 1.525 13 residues pruned to eliminate duplicates Z: 7 8.365 2.094 0.559 0.715 0.500 0.500 CB 1.722 7 residues pruned to eliminate duplicates Z: 8 11.399 1.874 0.710 0.711 0.714 0.571 CB 1.554 8 residues pruned to eliminate duplicates Z: 8 4.182 1.646 0.366 0.288 0.857 0.429 CB 1.040 Z: 10 10.395 1.791 0.360 0.680 0.889 0.667 CB 1.356 8 residues pruned to eliminate duplicates Z: 12 6.262 1.732 0.128 0.509 0.818 0.364 CB 1.171 12 residues pruned to eliminate duplicates Z: 6 9.041 1.870 0.336 0.693 1.000 0.600 CB 1.356 6 residues pruned to eliminate duplicates Z: 7 11.577 1.809 0.837 0.811 1.000 0.833 CB 1.085 18 residues pruned to eliminate duplicates Z: 6 9.080 1.791 0.513 0.774 1.000 0.800 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 12.601 1.899 0.672 0.753 1.000 1.000 CB 1.416 6 residues pruned to eliminate duplicates Z: 7 6.542 1.627 0.918 0.622 0.667 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 9 5.439 2.079 0.168 0.285 0.750 0.500 CB 1.344 8 residues pruned to eliminate duplicates Z: 8 8.674 2.255 0.560 0.846 0.571 0.429 CB 1.212 8 residues pruned to eliminate duplicates Z: 14 13.273 2.082 0.621 0.513 0.769 0.538 CB 1.400 17 residues pruned to eliminate duplicates Z: 8 14.583 2.251 0.663 0.720 0.857 0.714 CB 1.409 8 residues pruned to eliminate duplicates Z: 9 21.018 2.323 1.040 0.783 0.875 0.375 CB 1.397 13 residues pruned to eliminate duplicates Z: 9 21.609 2.286 0.905 0.800 0.875 0.375 CB 1.542 9 residues pruned to eliminate duplicates Z: 9 17.809 2.270 0.779 0.869 0.875 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 12 15.380 2.249 0.597 0.747 0.909 0.455 CB 1.140 12 residues pruned to eliminate duplicates Z: 7 5.170 1.636 0.387 0.651 0.667 0.333 CB 1.212 7 residues pruned to eliminate duplicates Z: 16 15.002 1.862 0.494 0.705 0.867 0.467 CB 1.334 16 residues pruned to eliminate duplicates Z: 13 14.601 2.084 0.298 0.776 0.833 0.833 CB 1.465 13 residues pruned to eliminate duplicates Z: 9 8.791 2.067 0.118 0.518 0.875 0.625 CB 1.511 9 residues pruned to eliminate duplicates Z: 11 16.558 2.136 0.284 0.700 0.900 0.400 N 1.768 12 residues pruned to eliminate duplicates Z: 12 20.443 2.069 0.756 0.723 0.909 0.455 CB 1.526 11 residues pruned to eliminate duplicates Z: 17 13.431 1.973 -0.024 0.726 0.938 0.688 CB 1.516 17 residues pruned to eliminate duplicates Z: 16 9.061 1.844 0.516 0.520 0.733 0.400 N 1.119 16 residues pruned to eliminate duplicates Z: 14 10.725 1.983 0.219 0.466 0.846 0.538 CB 1.506 14 residues pruned to eliminate duplicates Z: 10 16.541 2.177 0.429 0.710 0.889 0.667 CB 1.648 10 residues pruned to eliminate duplicates Z: 10 10.008 2.095 0.469 0.475 0.889 0.333 CB 1.251 10 residues pruned to eliminate duplicates Z: 13 11.836 1.899 0.488 0.547 0.917 0.333 CB 1.260 13 residues pruned to eliminate duplicates Z: 10 6.912 2.038 0.188 0.601 0.667 0.444 N 1.297 10 residues pruned to eliminate duplicates Z: 17 13.369 2.074 0.045 0.728 0.938 0.625 CB 1.340 17 residues pruned to eliminate duplicates Z: 6 2.681 1.636 -0.257 0.522 1.000 0.600 CB 0.965 4 residues pruned to eliminate duplicates Z: 8 7.127 1.642 0.217 0.728 1.000 0.857 CB 1.098 8 residues pruned to eliminate duplicates Z: 7 2.928 1.751 -0.264 0.327 0.833 0.167 CB 1.345 7 residues pruned to eliminate duplicates Z: 6 2.838 1.768 -0.139 0.535 0.800 0.400 CB 1.008 6 residues pruned to eliminate duplicates Z: 11 8.974 1.859 0.367 0.633 0.800 0.500 CA 1.232 11 residues pruned to eliminate duplicates Z: 12 11.368 1.701 0.788 0.523 0.818 0.455 CB 1.346 12 residues pruned to eliminate duplicates Z: 11 13.248 1.890 0.702 0.503 1.000 0.400 CB 1.298 11 residues pruned to eliminate duplicates Z: 13 11.697 1.887 0.455 0.546 0.917 0.417 CB 1.283 13 residues pruned to eliminate duplicates Z: 8 10.943 1.902 0.843 0.687 1.000 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 12 9.497 1.804 0.701 0.611 0.909 0.364 CB 0.924 10 residues pruned to eliminate duplicates Z: 11 12.608 1.684 1.030 0.646 0.800 0.500 CA 1.272 15 residues pruned to eliminate duplicates Z: 16 14.056 1.794 0.420 0.713 0.867 0.533 CA 1.355 16 residues pruned to eliminate duplicates Z: 16 12.926 1.873 0.362 0.594 0.867 0.400 CA 1.380 16 residues pruned to eliminate duplicates Z: 12 11.098 1.851 0.364 0.686 0.909 0.545 N 1.230 12 residues pruned to eliminate duplicates Z: 12 7.185 1.940 0.189 0.523 0.818 0.364 CB 1.122 12 residues pruned to eliminate duplicates Z: 10 7.818 2.037 0.309 0.547 0.889 0.333 CB 1.050 10 residues pruned to eliminate duplicates Z: 8 7.468 2.166 0.305 0.552 0.857 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 10 10.199 2.092 0.471 0.648 0.778 0.444 CB 1.237 10 residues pruned to eliminate duplicates Z: 8 9.201 2.137 0.599 0.574 0.857 0.429 CB 1.105 8 residues pruned to eliminate duplicates Z: 8 8.096 2.125 0.526 0.538 0.857 0.429 CB 1.060 8 residues pruned to eliminate duplicates Z: 11 8.701 1.992 0.733 0.457 0.700 0.400 CB 1.190 11 residues pruned to eliminate duplicates Z: 7 11.393 2.008 0.605 0.785 0.833 0.167 CB 1.347 7 residues pruned to eliminate duplicates Z: 9 11.608 2.038 0.307 0.674 0.875 0.625 CB 1.500 13 residues pruned to eliminate duplicates Z: 9 8.236 1.920 0.253 0.738 0.875 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 9 6.137 1.844 0.013 0.553 0.875 0.750 CB 1.260 9 residues pruned to eliminate duplicates Z: 7 8.049 1.908 0.416 0.659 0.833 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 8 5.216 1.825 0.457 0.605 0.714 0.714 CB 0.939 7 residues pruned to eliminate duplicates Z: 10 11.422 1.937 0.550 0.759 1.000 0.667 CB 1.007 11 residues pruned to eliminate duplicates Z: 11 13.512 1.969 0.243 0.731 1.000 0.600 CB 1.418 11 residues pruned to eliminate duplicates Z: 9 10.557 1.859 0.477 0.635 0.875 0.375 CB 1.369 9 residues pruned to eliminate duplicates Z: 7 5.858 1.559 0.475 0.550 1.000 0.500 CB 0.991 Z: 6 5.522 1.683 0.784 0.655 1.000 0.800 CB 0.712 7 residues pruned to eliminate duplicates Z: 6 8.256 1.724 0.507 0.829 1.000 1.000 CB 1.069 5 residues pruned to eliminate duplicates Z: 13 4.880 1.645 0.339 0.384 0.750 0.417 CB 0.965 12 residues pruned to eliminate duplicates Z: 7 7.436 1.791 0.398 0.762 0.833 0.667 CB 1.153 8 residues pruned to eliminate duplicates Z: 7 8.287 1.832 0.517 0.682 0.833 0.333 CB 1.236 7 residues pruned to eliminate duplicates Z: 11 8.354 1.644 0.549 0.615 0.800 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 10 8.434 2.005 0.401 0.583 0.778 0.444 CB 1.187 10 residues pruned to eliminate duplicates Z: 19 18.176 2.113 0.537 0.606 0.889 0.556 CB 1.342 19 residues pruned to eliminate duplicates Z: 10 11.471 2.111 0.530 0.633 1.000 0.444 CB 1.045 10 residues pruned to eliminate duplicates Z: 9 10.855 2.083 0.382 0.743 1.000 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 8 9.828 2.281 0.307 0.716 0.857 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 6.501 2.128 0.214 0.498 0.857 0.714 CB 1.112 8 residues pruned to eliminate duplicates Z: 6 7.629 1.745 0.582 0.484 0.800 0.600 O 1.570 6 residues pruned to eliminate duplicates Z: 15 5.966 1.874 0.255 0.326 0.643 0.357 CB 1.277 15 residues pruned to eliminate duplicates Z: 18 11.076 1.966 0.412 0.487 0.765 0.706 CB 1.282 18 residues pruned to eliminate duplicates Z: 8 15.385 2.198 0.655 0.643 0.857 0.571 CA 1.631 8 residues pruned to eliminate duplicates Z: 9 21.051 2.110 0.693 0.686 1.000 0.875 CB 1.758 9 residues pruned to eliminate duplicates Z: 8 16.645 2.063 0.960 0.681 1.000 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 8 14.596 2.240 0.449 0.643 0.857 0.714 CA 1.736 8 residues pruned to eliminate duplicates Z: 12 15.484 2.008 0.532 0.561 0.909 0.909 CB 1.574 12 residues pruned to eliminate duplicates Z: 10 9.667 2.211 0.229 0.286 0.889 0.333 CA 1.697 Z: 8 10.168 2.371 0.310 0.287 1.000 0.143 CA 1.572 8 residues pruned to eliminate duplicates Z: 10 6.881 2.182 0.162 0.276 0.667 0.222 CA 1.748 10 residues pruned to eliminate duplicates Z: 10 7.716 2.142 0.217 0.248 0.889 0.222 CB 1.484 10 residues pruned to eliminate duplicates Z: 9 9.075 2.305 0.366 0.376 0.625 0.250 CA 1.863 10 residues pruned to eliminate duplicates Z: 10 9.970 1.911 0.832 0.740 0.556 0.444 N 1.377 14 residues pruned to eliminate duplicates Z: 11 8.349 1.806 0.494 0.687 0.700 0.500 CB 1.178 19 residues pruned to eliminate duplicates Z: 9 7.667 1.848 0.877 0.712 0.500 0.375 CA 1.290 9 residues pruned to eliminate duplicates Z: 9 6.469 2.092 0.559 0.528 0.500 0.375 CB 1.365 9 residues pruned to eliminate duplicates Z: 13 11.364 2.123 0.580 0.714 0.500 0.250 N 1.611 13 residues pruned to eliminate duplicates Z: 16 13.176 1.982 0.575 0.603 0.600 0.267 CB 1.647 15 residues pruned to eliminate duplicates Z: 11 14.194 1.899 0.866 0.751 0.700 0.500 CA 1.446 11 residues pruned to eliminate duplicates Z: 13 9.102 2.042 0.574 0.460 0.667 0.417 CA 1.277 13 residues pruned to eliminate duplicates Z: 16 9.347 1.930 0.425 0.430 0.733 0.400 CB 1.287 16 residues pruned to eliminate duplicates Z: 9 12.698 2.191 0.491 0.775 0.875 0.750 CB 1.232 9 residues pruned to eliminate duplicates Z: 9 9.499 1.909 0.336 0.789 0.875 0.500 N 1.168 19 residues pruned to eliminate duplicates Z: 15 10.914 1.923 0.520 0.504 0.857 0.571 CA 1.159 15 residues pruned to eliminate duplicates Z: 16 16.042 1.959 0.587 0.631 0.933 0.667 CB 1.262 15 residues pruned to eliminate duplicates Z: 12 12.577 2.042 0.634 0.867 0.818 0.455 CB 1.016 12 residues pruned to eliminate duplicates Z: 19 19.956 2.030 0.575 0.739 0.889 0.500 CB 1.336 19 residues pruned to eliminate duplicates Z: 11 13.049 2.061 0.726 0.774 0.900 0.600 CB 1.012 11 residues pruned to eliminate duplicates 219 residues left after pruning, divided into chains as follows: A: 19 B: 10 C: 11 D: 7 E: 6 F: 11 G: 6 H: 6 I: 15 J: 11 K: 10 L: 17 M: 18 N: 11 O: 12 P: 20 Q: 9 R: 20 CC for partial structure against native data = 15.08 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.685, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.799, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.847, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.833, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.825, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.816, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.811, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.798, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2145 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 440 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.655 2.016 0.628 0.737 1.000 0.625 CB 1.102 B: 15 22.605 2.098 0.538 0.756 0.929 0.571 CB 1.606 C: 11 19.753 1.796 1.012 0.830 1.000 0.700 CB 1.299 D: 7 19.576 2.282 0.713 0.840 0.833 0.500 CB 1.830 E: 12 9.369 1.872 0.369 0.511 0.909 0.545 CB 1.200 F: 10 9.736 1.967 0.193 0.475 0.889 0.444 N 1.595 G: 11 11.822 1.923 0.278 0.747 1.000 0.600 CB 1.220 H: 8 16.078 2.253 0.722 0.844 0.857 0.714 CB 1.359 8 residues pruned to eliminate duplicates I: 12 11.249 2.037 0.275 0.701 0.818 0.727 CB 1.329 12 residues pruned to eliminate duplicates J: 9 7.441 1.937 0.347 0.638 0.625 0.375 CA 1.418 5 residues pruned to eliminate duplicates K: 7 11.139 1.993 0.417 0.752 0.833 0.500 CA 1.544 L: 7 9.660 2.064 0.253 0.620 0.833 0.500 CB 1.633 7 residues pruned to eliminate duplicates M: 7 5.536 1.829 0.384 0.783 0.833 0.667 CB 0.835 N: 6 6.959 2.023 0.385 0.598 0.800 0.800 CB 1.265 O: 9 15.767 1.892 0.454 0.756 1.000 0.500 CB 1.613 9 residues pruned to eliminate duplicates P: 9 18.240 2.115 1.153 0.773 0.750 0.750 CA 1.483 10 residues pruned to eliminate duplicates Q: 6 9.315 2.078 0.326 0.700 0.800 0.800 N 1.575 6 residues pruned to eliminate duplicates R: 8 12.232 2.040 1.026 0.824 0.714 0.429 CB 1.183 6 residues pruned to eliminate duplicates S: 7 12.250 2.089 0.509 0.707 0.833 0.667 CB 1.577 8 residues pruned to eliminate duplicates T: 6 7.610 2.164 0.245 0.779 0.600 0.600 CB 1.645 7 residues pruned to eliminate duplicates U: 15 23.197 2.140 0.579 0.807 1.000 0.500 CB 1.404 14 residues pruned to eliminate duplicates V: 7 18.635 2.318 0.768 0.789 0.833 0.333 CB 1.729 7 residues pruned to eliminate duplicates W: 11 17.048 2.092 0.640 0.736 0.800 0.400 CB 1.590 12 residues pruned to eliminate duplicates X: 8 5.809 2.049 0.179 0.190 0.857 0.571 CB 1.536 Y: 11 9.798 1.893 0.345 0.720 0.700 0.600 CB 1.425 11 residues pruned to eliminate duplicates Z: 9 4.085 1.951 -0.188 0.198 1.000 0.500 CB 1.305 13 residues pruned to eliminate duplicates Z: 12 8.481 1.856 0.215 0.513 0.818 0.545 CB 1.368 12 residues pruned to eliminate duplicates Z: 9 11.152 1.853 0.677 0.432 0.875 0.500 O 1.556 10 residues pruned to eliminate duplicates Z: 9 7.348 2.009 0.152 0.489 0.750 0.500 CB 1.514 8 residues pruned to eliminate duplicates Z: 11 12.217 1.864 0.537 0.737 0.900 0.400 CB 1.211 Z: 10 10.667 1.933 0.385 0.619 0.778 0.444 N 1.526 11 residues pruned to eliminate duplicates Z: 7 5.893 1.978 0.063 0.385 0.833 0.333 CB 1.552 7 residues pruned to eliminate duplicates Z: 15 17.694 2.100 0.395 0.702 0.857 0.357 CB 1.567 15 residues pruned to eliminate duplicates Z: 7 9.012 1.997 0.243 0.642 0.833 0.500 N 1.557 10 residues pruned to eliminate duplicates Z: 7 8.972 1.986 0.392 0.666 0.833 0.667 CB 1.364 7 residues pruned to eliminate duplicates Z: 14 12.606 2.014 0.389 0.641 0.846 0.231 CB 1.295 14 residues pruned to eliminate duplicates Z: 8 12.575 1.823 0.475 0.674 1.000 0.857 CB 1.506 9 residues pruned to eliminate duplicates Z: 13 6.517 1.891 0.005 0.431 0.833 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 8 7.920 2.030 0.937 0.775 0.714 0.571 CB 0.835 8 residues pruned to eliminate duplicates Z: 6 8.440 1.884 0.492 0.786 1.000 0.400 CB 1.044 Z: 9 11.399 1.651 0.559 0.826 0.875 0.625 CA 1.350 Z: 7 6.725 1.789 0.315 0.823 0.833 0.833 CB 1.059 Z: 14 10.034 1.926 0.119 0.780 0.846 0.615 CB 1.192 14 residues pruned to eliminate duplicates Z: 7 10.864 2.010 0.948 0.861 1.000 0.667 CB 0.832 Z: 10 11.641 1.935 0.257 0.772 0.889 0.778 CA 1.412 10 residues pruned to eliminate duplicates Z: 6 5.875 1.973 0.634 0.690 1.000 0.600 CB 0.685 Z: 8 4.494 1.712 -0.116 0.792 1.000 1.000 CB 0.869 Z: 6 7.024 2.095 0.542 0.538 0.800 0.400 CB 1.171 Z: 9 5.592 1.808 0.336 0.310 0.750 0.375 CB 1.346 Z: 10 3.815 1.549 0.125 0.282 0.889 0.333 CB 1.049 Z: 8 9.433 1.816 0.270 0.666 0.857 0.429 O 1.547 8 residues pruned to eliminate duplicates Z: 6 3.447 1.511 0.356 0.477 1.000 0.600 CB 0.770 Z: 8 5.819 1.913 0.307 0.386 0.857 0.429 CB 1.158 Z: 7 14.545 2.194 0.543 0.752 0.833 0.833 CA 1.682 7 residues pruned to eliminate duplicates Z: 12 13.154 1.814 0.727 0.730 0.727 0.273 CB 1.416 12 residues pruned to eliminate duplicates Z: 10 9.744 2.035 -0.045 0.837 1.000 0.667 CB 1.250 10 residues pruned to eliminate duplicates Z: 8 4.817 1.867 -0.174 0.507 0.857 0.429 CB 1.368 Z: 7 2.416 1.646 -0.114 0.302 0.833 0.333 CB 1.011 Z: 7 16.733 2.063 1.197 0.761 0.833 0.667 CB 1.435 7 residues pruned to eliminate duplicates Z: 10 4.423 1.639 0.340 0.436 0.556 0.444 N 1.291 Z: 6 2.626 1.803 -0.275 0.435 0.800 0.400 CB 1.201 Z: 6 5.975 1.977 0.082 0.830 1.000 0.800 CB 0.939 Z: 7 7.365 2.047 0.140 0.616 0.833 0.500 O 1.385 Z: 10 10.541 1.783 0.409 0.761 1.000 0.667 CB 1.109 6 residues pruned to eliminate duplicates Z: 8 6.874 1.837 0.574 0.660 0.714 0.571 CB 1.085 Z: 11 3.727 1.764 0.309 0.408 0.700 0.500 CB 0.802 11 residues pruned to eliminate duplicates Z: 10 8.451 2.087 0.300 0.415 0.778 0.556 N 1.459 11 residues pruned to eliminate duplicates Z: 11 14.108 1.996 0.471 0.832 0.900 0.700 CB 1.268 9 residues pruned to eliminate duplicates Z: 6 4.680 1.772 0.457 0.661 1.000 0.400 CB 0.699 5 residues pruned to eliminate duplicates Z: 14 13.619 1.842 0.515 0.734 0.846 0.462 CA 1.297 11 residues pruned to eliminate duplicates Z: 15 13.058 2.150 0.023 0.769 0.929 0.571 CB 1.346 15 residues pruned to eliminate duplicates Z: 11 6.186 1.573 0.749 0.442 0.800 0.600 CB 0.944 Z: 6 7.478 1.753 0.861 0.687 0.800 0.600 CB 1.080 7 residues pruned to eliminate duplicates Z: 9 13.210 1.957 0.552 0.541 1.000 0.375 CB 1.477 6 1.917 1.415 0.408 0.380 0.600 0.400 CB 0.815 ? Z: 11 11.816 1.683 0.408 0.817 1.000 0.600 CB 1.197 6 1.568 1.945 0.112 0.100 0.400 0.400 CB 1.351 ? Z: 11 13.002 1.784 0.704 0.737 0.800 0.600 CA 1.367 11 residues pruned to eliminate duplicates Z: 15 17.000 2.008 0.678 0.865 0.714 0.500 CB 1.382 15 residues pruned to eliminate duplicates 6 1.057 1.556 -0.070 0.573 0.600 0.400 CB 0.507 ? 6 1.915 1.792 0.138 0.352 0.600 0.400 CB 0.821 ? Z: 7 4.812 2.045 0.161 0.670 1.000 0.500 CB 0.707 15 residues pruned to eliminate duplicates Z: 6 7.766 1.998 0.822 0.577 0.800 0.600 CA 1.108 7 residues pruned to eliminate duplicates Z: 10 8.108 1.881 0.376 0.812 0.667 0.556 CB 1.194 10 residues pruned to eliminate duplicates Z: 7 6.569 1.474 0.721 0.650 0.833 0.667 N 1.104 7 residues pruned to eliminate duplicates Z: 12 8.176 1.833 0.153 0.455 0.909 0.636 CB 1.343 12 residues pruned to eliminate duplicates Z: 6 2.625 1.563 0.436 0.427 0.600 0.400 CB 0.941 Z: 8 18.267 2.059 0.845 0.894 0.857 0.857 CB 1.522 10 residues pruned to eliminate duplicates Z: 6 3.429 1.435 0.404 0.533 0.800 0.600 CB 0.921 6 residues pruned to eliminate duplicates Z: 6 5.008 1.772 0.580 0.763 1.000 0.800 CB 0.634 Z: 14 12.744 1.910 0.615 0.735 0.692 0.385 CB 1.340 14 residues pruned to eliminate duplicates Z: 12 15.468 1.803 0.710 0.839 1.000 0.818 CB 1.130 14 residues pruned to eliminate duplicates Z: 9 10.150 2.066 0.409 0.674 0.875 0.750 CA 1.200 Z: 6 7.329 1.861 0.737 0.820 0.800 0.800 CB 0.960 Z: 11 5.885 1.655 0.220 0.263 0.900 0.300 CB 1.342 Z: 6 2.201 1.562 0.746 0.299 0.800 0.400 CB 0.564 Z: 9 13.805 1.920 0.809 0.781 0.875 0.750 CA 1.253 9 residues pruned to eliminate duplicates Z: 12 8.915 1.863 0.337 0.794 0.909 0.545 CB 0.917 12 residues pruned to eliminate duplicates Z: 7 15.328 2.272 0.207 0.653 1.000 0.833 N 1.980 7 residues pruned to eliminate duplicates Z: 6 3.545 1.788 0.331 0.625 0.800 0.600 CB 0.740 Z: 18 12.194 1.838 0.525 0.669 0.882 0.706 CB 1.023 Z: 6 2.896 1.558 0.664 0.256 0.800 0.400 CB 0.826 Z: 6 7.016 1.984 0.127 0.550 0.800 0.600 N 1.671 5 residues pruned to eliminate duplicates Z: 8 12.098 1.839 0.544 0.729 1.000 0.857 N 1.309 5 residues pruned to eliminate duplicates Z: 8 6.020 1.531 0.216 0.527 0.857 0.714 O 1.388 7 residues pruned to eliminate duplicates Z: 11 2.809 1.714 0.110 0.289 0.700 0.300 CB 0.845 11 residues pruned to eliminate duplicates Z: 9 4.977 1.840 0.015 0.466 0.875 0.375 CB 1.114 7 residues pruned to eliminate duplicates Z: 6 3.421 1.860 0.562 0.819 1.000 0.400 CB 0.399 Z: 6 2.899 1.900 -0.130 0.243 0.800 0.600 CB 1.319 Z: 7 8.623 1.967 0.406 0.527 0.833 0.667 CB 1.487 7 residues pruned to eliminate duplicates Z: 9 16.076 1.858 0.927 0.824 0.875 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 7 4.213 1.592 0.136 0.616 0.833 0.333 CB 1.023 7 residues pruned to eliminate duplicates Z: 8 5.070 1.727 0.250 0.531 0.714 0.429 CB 1.206 Z: 9 10.574 1.852 0.530 0.459 0.875 0.375 CB 1.571 Z: 8 10.243 1.955 0.449 0.741 0.857 0.429 CB 1.285 8 residues pruned to eliminate duplicates Z: 7 2.574 1.675 0.025 0.377 0.833 0.500 CB 0.837 7 residues pruned to eliminate duplicates Z: 6 2.539 1.740 0.003 0.557 0.600 0.200 CB 1.027 Z: 9 9.472 1.560 0.826 0.650 0.875 0.625 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 3.032 2.065 0.461 0.293 0.800 0.400 CB 0.708 5 residues pruned to eliminate duplicates Z: 7 3.463 1.663 0.435 0.335 0.667 0.500 O 1.064 6 1.423 1.708 0.352 0.102 0.400 0.400 CB 1.145 ? Z: 15 17.610 2.179 0.601 0.533 0.857 0.571 CB 1.524 32 residues pruned to eliminate duplicates Z: 6 3.130 2.058 -0.002 0.553 0.600 0.400 CB 1.079 Z: 6 7.388 2.261 0.219 0.319 0.800 0.600 N 1.830 6 residues pruned to eliminate duplicates Z: 11 10.096 1.919 0.500 0.818 1.000 0.600 CB 0.841 19 residues pruned to eliminate duplicates Z: 11 5.348 1.780 -0.038 0.323 0.800 0.400 CA 1.500 11 residues pruned to eliminate duplicates Z: 10 6.008 1.590 0.704 0.349 0.778 0.444 C 1.119 Z: 8 12.943 1.765 0.947 0.641 0.857 0.571 CA 1.456 8 residues pruned to eliminate duplicates Z: 9 3.709 1.541 0.439 0.275 0.875 0.500 O 0.871 9 residues pruned to eliminate duplicates Z: 9 3.918 1.404 1.205 0.251 0.625 0.375 O 0.953 Z: 8 5.562 1.655 0.263 0.525 0.714 0.286 CB 1.374 Z: 14 8.887 1.885 0.541 0.508 0.846 0.615 CB 0.995 14 residues pruned to eliminate duplicates Z: 9 4.974 1.692 0.680 0.445 0.625 0.375 CB 1.047 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.211 1.465 0.690 0.254 1.000 0.800 CA 1.009 6 residues pruned to eliminate duplicates Z: 13 10.907 1.901 0.277 0.483 0.917 0.667 N 1.439 13 residues pruned to eliminate duplicates Z: 12 10.762 1.922 0.321 0.444 0.909 0.636 CB 1.489 12 residues pruned to eliminate duplicates Z: 20 9.604 1.861 0.143 0.448 0.842 0.579 CB 1.298 20 residues pruned to eliminate duplicates Z: 9 7.796 1.766 0.490 0.439 0.875 0.375 CB 1.276 9 residues pruned to eliminate duplicates Z: 13 13.603 1.825 0.326 0.597 1.000 0.500 CB 1.479 12 residues pruned to eliminate duplicates Z: 7 5.491 2.083 0.350 0.762 0.833 0.667 CB 0.758 6 residues pruned to eliminate duplicates Z: 8 10.886 2.055 0.637 0.765 1.000 0.714 CB 0.967 19 residues pruned to eliminate duplicates Z: 8 8.903 2.108 0.607 0.769 0.857 0.571 CB 0.914 8 residues pruned to eliminate duplicates Z: 6 9.843 2.000 0.739 0.779 1.000 0.600 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 3.758 2.091 0.373 0.665 0.600 0.600 CB 0.838 6 residues pruned to eliminate duplicates Z: 6 4.370 2.071 0.134 0.568 0.800 0.600 CB 0.974 6 residues pruned to eliminate duplicates Z: 6 2.817 1.824 0.078 0.644 0.800 0.600 CB 0.700 6 residues pruned to eliminate duplicates Z: 8 7.374 1.732 0.733 0.555 0.714 0.286 CB 1.232 8 residues pruned to eliminate duplicates Z: 8 3.076 1.836 -0.136 0.203 0.714 0.286 CA 1.460 8 residues pruned to eliminate duplicates Z: 6 3.509 1.453 0.405 0.419 0.800 0.600 O 1.045 6 residues pruned to eliminate duplicates Z: 6 4.133 1.943 0.085 0.506 0.600 0.600 CA 1.453 6 residues pruned to eliminate duplicates Z: 9 4.944 1.800 -0.080 0.538 0.750 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 9 5.959 1.786 -0.007 0.560 0.875 0.750 CB 1.280 9 residues pruned to eliminate duplicates Z: 7 5.715 1.810 0.020 0.537 0.833 0.833 CA 1.463 7 residues pruned to eliminate duplicates Z: 7 5.122 1.772 0.018 0.522 0.833 0.500 CA 1.361 7 residues pruned to eliminate duplicates Z: 6 6.521 1.852 0.340 0.690 1.000 0.400 CB 0.987 Z: 7 2.525 1.588 0.118 0.153 0.833 0.000 CB 1.066 7 residues pruned to eliminate duplicates Z: 6 11.772 2.173 0.573 0.364 1.000 0.600 N 1.782 5 residues pruned to eliminate duplicates Z: 6 4.545 1.563 0.245 0.502 0.800 0.400 CA 1.303 6 residues pruned to eliminate duplicates Z: 7 8.590 2.132 0.211 0.515 0.833 0.667 CB 1.605 7 residues pruned to eliminate duplicates Z: 7 4.827 1.957 0.336 0.198 0.833 0.167 CB 1.296 7 residues pruned to eliminate duplicates Z: 6 4.280 1.687 0.370 0.438 1.000 0.400 CB 0.883 Z: 7 7.336 1.701 0.429 0.751 1.000 0.667 CB 0.985 7 residues pruned to eliminate duplicates Z: 8 7.057 1.568 0.369 0.749 1.000 0.571 CB 0.994 7 residues pruned to eliminate duplicates Z: 7 6.801 1.677 0.287 0.782 1.000 0.667 CB 1.003 7 residues pruned to eliminate duplicates Z: 10 12.412 1.983 0.701 0.609 0.778 0.222 CB 1.423 10 residues pruned to eliminate duplicates Z: 9 7.650 1.872 0.489 0.642 0.875 0.375 CB 0.971 9 residues pruned to eliminate duplicates Z: 16 18.732 1.909 0.589 0.744 1.000 0.600 CB 1.282 19 residues pruned to eliminate duplicates Z: 13 20.287 2.008 0.861 0.875 0.833 0.667 CB 1.368 13 residues pruned to eliminate duplicates Z: 11 9.944 1.860 0.790 0.595 0.700 0.600 CB 1.233 11 residues pruned to eliminate duplicates Z: 15 11.988 1.863 0.362 0.461 0.929 0.357 CB 1.415 15 residues pruned to eliminate duplicates Z: 8 9.969 1.883 0.474 0.644 0.857 0.429 CB 1.384 8 residues pruned to eliminate duplicates Z: 8 8.472 1.866 0.334 0.607 0.714 0.286 N 1.627 8 residues pruned to eliminate duplicates Z: 9 9.018 1.973 1.127 0.724 0.625 0.375 N 0.993 9 residues pruned to eliminate duplicates Z: 7 14.290 2.165 0.870 0.749 0.833 0.667 N 1.385 7 residues pruned to eliminate duplicates Z: 12 14.234 1.708 0.567 0.727 0.909 0.727 CB 1.437 6 residues pruned to eliminate duplicates Z: 12 11.039 1.757 0.304 0.718 1.000 0.727 CA 1.193 12 residues pruned to eliminate duplicates Z: 14 7.475 1.656 0.309 0.519 0.769 0.385 CB 1.221 12 residues pruned to eliminate duplicates Z: 10 16.433 1.819 0.847 0.759 1.000 0.667 CB 1.295 14 residues pruned to eliminate duplicates Z: 11 16.117 1.817 0.797 0.817 0.900 0.700 CB 1.317 10 residues pruned to eliminate duplicates Z: 10 9.541 1.679 0.737 0.745 0.889 0.333 CB 0.985 10 residues pruned to eliminate duplicates Z: 10 13.411 1.814 0.975 0.790 1.000 0.889 CB 0.967 10 residues pruned to eliminate duplicates Z: 9 7.708 1.619 0.592 0.763 1.000 0.375 CB 0.837 9 residues pruned to eliminate duplicates Z: 8 7.348 1.646 0.889 0.555 1.000 0.571 CB 0.846 8 residues pruned to eliminate duplicates Z: 12 14.425 2.169 0.635 0.712 0.818 0.545 CB 1.237 8 residues pruned to eliminate duplicates Z: 12 15.967 2.007 0.695 0.805 0.818 0.364 CB 1.325 23 residues pruned to eliminate duplicates Z: 10 24.286 2.287 0.816 0.797 0.889 0.778 CB 1.690 12 residues pruned to eliminate duplicates Z: 10 18.401 2.195 1.006 0.813 0.889 0.667 CB 1.194 10 residues pruned to eliminate duplicates Z: 11 17.787 2.123 0.899 0.776 0.900 0.900 CB 1.214 11 residues pruned to eliminate duplicates Z: 12 14.022 1.991 0.863 0.659 0.818 0.364 CB 1.201 12 residues pruned to eliminate duplicates Z: 10 15.444 2.193 0.855 0.763 0.889 0.444 CB 1.127 10 residues pruned to eliminate duplicates Z: 10 7.711 1.797 0.464 0.415 0.778 0.333 CB 1.373 10 residues pruned to eliminate duplicates Z: 11 9.955 1.919 0.292 0.554 0.800 0.500 CB 1.506 10 residues pruned to eliminate duplicates Z: 7 7.545 1.810 0.245 0.691 0.833 0.167 O 1.377 8 residues pruned to eliminate duplicates Z: 7 5.096 1.722 0.388 0.562 0.833 0.333 CB 0.984 7 residues pruned to eliminate duplicates Z: 15 13.827 2.127 0.425 0.714 0.786 0.500 CB 1.278 15 residues pruned to eliminate duplicates Z: 11 11.637 1.992 0.331 0.701 0.900 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 16 17.648 2.149 0.417 0.713 0.867 0.600 CB 1.424 16 residues pruned to eliminate duplicates Z: 11 13.397 2.126 0.546 0.683 0.900 0.800 CB 1.210 11 residues pruned to eliminate duplicates Z: 16 16.170 2.145 0.343 0.628 0.867 0.333 CB 1.482 16 residues pruned to eliminate duplicates Z: 15 17.050 2.126 0.356 0.713 0.857 0.357 CB 1.520 15 residues pruned to eliminate duplicates Z: 11 10.475 2.098 0.214 0.659 0.800 0.400 N 1.403 11 residues pruned to eliminate duplicates Z: 15 20.562 2.183 0.399 0.762 0.929 0.571 CB 1.536 15 residues pruned to eliminate duplicates Z: 16 9.373 2.086 0.501 0.494 0.600 0.200 CB 1.296 16 residues pruned to eliminate duplicates Z: 16 20.633 2.153 0.521 0.727 0.867 0.400 CB 1.530 16 residues pruned to eliminate duplicates Z: 13 17.893 2.223 0.512 0.711 0.833 0.417 CB 1.523 13 residues pruned to eliminate duplicates Z: 18 18.057 2.057 0.319 0.764 1.000 0.765 CB 1.277 18 residues pruned to eliminate duplicates Z: 6 3.251 1.440 0.613 0.119 0.800 0.200 CB 1.265 Z: 8 11.070 1.869 0.571 0.689 1.000 0.571 N 1.198 8 residues pruned to eliminate duplicates Z: 8 9.521 1.778 0.574 0.678 0.857 0.429 CA 1.274 8 residues pruned to eliminate duplicates Z: 14 6.868 1.777 0.296 0.417 0.846 0.385 CB 1.065 14 residues pruned to eliminate duplicates Z: 10 6.486 1.972 0.125 0.353 0.889 0.222 CB 1.286 10 residues pruned to eliminate duplicates Z: 12 8.651 1.968 0.364 0.397 0.727 0.273 N 1.489 12 residues pruned to eliminate duplicates Z: 13 9.244 1.933 0.237 0.550 0.750 0.333 CA 1.418 13 residues pruned to eliminate duplicates Z: 11 11.459 2.049 0.562 0.627 0.700 0.300 CA 1.435 11 residues pruned to eliminate duplicates Z: 17 15.846 1.887 0.683 0.558 0.875 0.375 CA 1.347 17 residues pruned to eliminate duplicates Z: 12 12.481 1.991 0.526 0.531 0.818 0.273 CB 1.469 12 residues pruned to eliminate duplicates Z: 11 16.558 2.051 0.530 0.687 0.900 0.400 CA 1.562 11 residues pruned to eliminate duplicates Z: 8 10.187 1.779 0.509 0.824 0.857 0.714 CA 1.263 8 residues pruned to eliminate duplicates Z: 9 9.204 1.998 1.002 0.432 0.625 0.375 N 1.397 9 residues pruned to eliminate duplicates Z: 11 7.248 1.836 0.839 0.237 0.700 0.300 CA 1.316 11 residues pruned to eliminate duplicates Z: 6 2.872 1.937 0.491 0.688 0.600 0.400 CB 0.623 4 residues pruned to eliminate duplicates Z: 11 5.880 1.744 0.364 0.502 0.800 0.300 CB 0.975 11 residues pruned to eliminate duplicates Z: 7 4.246 1.983 0.077 0.633 0.667 0.333 CB 1.074 7 residues pruned to eliminate duplicates Z: 7 5.359 1.952 0.235 0.595 0.667 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 9 8.141 1.969 0.549 0.748 0.750 0.500 CB 1.008 9 residues pruned to eliminate duplicates Z: 9 10.251 1.833 0.614 0.758 1.000 0.625 CB 0.974 10 residues pruned to eliminate duplicates Z: 7 5.053 1.931 0.246 0.673 1.000 0.667 CB 0.731 7 residues pruned to eliminate duplicates Z: 6 2.791 1.511 0.690 0.453 0.600 0.200 CB 0.855 6 residues pruned to eliminate duplicates Z: 8 4.149 1.759 0.378 0.265 0.714 0.429 CB 1.184 8 residues pruned to eliminate duplicates Z: 11 7.737 1.960 0.209 0.455 0.800 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 10 5.788 2.026 0.311 0.319 0.667 0.444 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 10.404 2.038 0.274 0.479 0.875 0.375 CA 1.653 9 residues pruned to eliminate duplicates Z: 6 10.105 2.196 0.298 0.624 0.800 0.400 CB 1.763 6 residues pruned to eliminate duplicates Z: 11 8.425 1.941 0.267 0.435 0.800 0.300 CB 1.449 11 residues pruned to eliminate duplicates Z: 10 8.817 1.885 0.263 0.482 0.889 0.556 CA 1.414 10 residues pruned to eliminate duplicates Z: 9 10.845 2.005 0.269 0.561 0.875 0.625 CA 1.624 9 residues pruned to eliminate duplicates Z: 15 8.202 1.934 0.294 0.376 0.786 0.357 CB 1.272 8 residues pruned to eliminate duplicates Z: 9 4.945 1.783 0.227 0.704 1.000 0.875 CB 0.664 Z: 11 7.278 1.650 0.505 0.545 0.900 0.700 CB 0.985 9 residues pruned to eliminate duplicates Z: 11 18.467 1.986 0.483 0.861 1.000 0.600 CB 1.457 20 residues pruned to eliminate duplicates Z: 9 15.892 2.064 0.575 0.817 0.875 0.750 CA 1.500 9 residues pruned to eliminate duplicates Z: 21 19.487 2.011 0.575 0.627 0.900 0.750 CB 1.356 22 residues pruned to eliminate duplicates Z: 10 15.004 2.094 0.298 0.842 0.889 0.778 CB 1.543 10 residues pruned to eliminate duplicates Z: 17 12.877 1.981 0.290 0.428 0.875 0.625 CB 1.552 17 residues pruned to eliminate duplicates Z: 12 8.530 1.922 0.510 0.418 0.636 0.273 C 1.517 12 residues pruned to eliminate duplicates Z: 16 8.883 2.092 0.157 0.448 0.667 0.533 CB 1.499 16 residues pruned to eliminate duplicates Z: 20 15.227 2.020 0.612 0.563 0.789 0.526 CB 1.278 20 residues pruned to eliminate duplicates Z: 13 7.919 1.885 0.491 0.287 0.750 0.333 CB 1.379 13 residues pruned to eliminate duplicates Z: 6 3.978 2.004 -0.219 0.179 1.000 0.800 N 1.674 6 residues pruned to eliminate duplicates Z: 9 14.367 2.098 0.525 0.611 0.875 0.875 CA 1.633 9 residues pruned to eliminate duplicates Z: 10 13.088 2.038 0.560 0.577 1.000 0.778 CB 1.274 10 residues pruned to eliminate duplicates Z: 10 14.465 1.895 0.869 0.744 0.778 0.444 CB 1.406 10 residues pruned to eliminate duplicates Z: 10 8.469 1.896 0.335 0.616 0.889 0.444 CB 1.125 10 residues pruned to eliminate duplicates Z: 7 9.545 1.692 1.275 0.631 1.000 0.333 CB 0.895 7 residues pruned to eliminate duplicates Z: 8 7.993 2.306 0.240 0.307 0.857 0.286 CA 1.527 Z: 6 7.495 2.241 0.379 0.520 0.800 0.200 CA 1.330 12 residues pruned to eliminate duplicates Z: 6 9.873 2.233 0.652 0.410 1.000 0.400 CA 1.315 8 residues pruned to eliminate duplicates Z: 6 3.424 2.081 0.623 0.197 0.400 0.200 O 1.625 6 residues pruned to eliminate duplicates Z: 9 4.657 2.282 -0.005 0.210 0.750 0.500 CA 1.362 9 residues pruned to eliminate duplicates Z: 11 9.228 2.064 0.153 0.291 0.900 0.300 CB 1.723 21 residues pruned to eliminate duplicates Z: 11 8.637 1.747 0.393 0.526 0.900 0.300 N 1.216 Z: 6 10.269 1.964 0.472 0.500 1.000 0.400 CA 1.590 Z: 12 25.154 2.117 0.933 0.732 0.818 0.182 N 1.839 5 residues pruned to eliminate duplicates Z: 13 28.634 2.119 0.677 0.869 0.917 0.583 CA 1.853 11 residues pruned to eliminate duplicates Z: 16 17.892 2.116 0.577 0.850 0.733 0.533 CA 1.399 16 residues pruned to eliminate duplicates Z: 13 11.310 2.051 0.511 0.604 0.667 0.500 CA 1.431 13 residues pruned to eliminate duplicates Z: 11 19.379 2.211 0.668 0.810 0.800 0.500 N 1.586 11 residues pruned to eliminate duplicates Z: 17 21.493 2.100 0.591 0.660 0.812 0.375 CB 1.705 44 residues pruned to eliminate duplicates Z: 10 18.134 2.232 0.897 0.793 0.667 0.222 N 1.656 10 residues pruned to eliminate duplicates Z: 15 11.357 1.975 0.737 0.538 0.714 0.571 CB 1.193 15 residues pruned to eliminate duplicates Z: 9 12.883 2.194 0.967 0.507 0.750 0.375 N 1.397 9 residues pruned to eliminate duplicates Z: 17 16.919 2.151 0.651 0.550 0.750 0.375 CB 1.512 17 residues pruned to eliminate duplicates Z: 13 16.435 2.061 0.924 0.571 0.750 0.417 N 1.490 11 residues pruned to eliminate duplicates Z: 13 14.157 1.919 0.577 0.844 1.000 0.833 CB 1.005 11 residues pruned to eliminate duplicates Z: 15 15.826 2.011 0.804 0.764 0.786 0.429 CB 1.174 15 residues pruned to eliminate duplicates Z: 12 20.261 2.162 0.983 0.786 0.818 0.636 CB 1.354 12 residues pruned to eliminate duplicates Z: 13 17.188 2.036 0.754 0.860 0.833 0.500 CB 1.226 13 residues pruned to eliminate duplicates 216 residues left after pruning, divided into chains as follows: A: 22 B: 8 C: 11 D: 6 E: 10 F: 6 G: 7 H: 16 I: 11 J: 10 K: 16 L: 15 M: 9 N: 12 O: 21 P: 10 Q: 18 R: 8 CC for partial structure against native data = 14.88 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.702, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.826, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.872, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.853, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.840, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.830, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.821, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.813, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.806, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2151 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 437 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 18.094 2.083 0.645 0.880 1.000 0.857 CB 1.446 B: 6 11.446 2.171 0.317 0.825 1.000 0.600 CB 1.352 C: 11 10.923 1.837 0.463 0.710 0.800 0.600 CB 1.328 D: 12 11.691 2.019 0.503 0.589 0.818 0.545 CB 1.303 11 residues pruned to eliminate duplicates E: 10 13.349 1.957 0.322 0.826 1.000 0.778 CB 1.297 12 residues pruned to eliminate duplicates F: 7 6.836 2.027 0.206 0.453 0.833 0.667 CB 1.437 G: 6 6.485 1.976 0.091 0.712 0.800 0.800 CA 1.388 6 residues pruned to eliminate duplicates H: 16 10.678 1.873 0.573 0.811 0.733 0.400 CB 0.973 I: 8 11.236 2.034 0.705 0.775 0.857 0.714 CB 1.120 5 residues pruned to eliminate duplicates J: 6 12.885 2.043 0.804 0.479 1.000 0.600 CB 1.597 K: 10 11.086 1.987 1.076 0.793 0.667 0.556 CB 1.040 10 residues pruned to eliminate duplicates L: 10 6.690 1.848 0.313 0.731 0.778 0.556 CB 0.960 M: 9 14.221 1.915 0.469 0.797 1.000 0.500 CB 1.378 N: 9 16.417 1.979 1.048 0.720 0.875 0.750 CB 1.341 9 residues pruned to eliminate duplicates O: 7 9.040 2.128 0.045 0.735 1.000 0.833 CB 1.344 P: 7 7.862 1.878 0.331 0.666 0.833 0.667 CB 1.322 Q: 7 8.420 2.127 0.384 0.717 0.667 0.333 N 1.439 7 residues pruned to eliminate duplicates R: 6 3.134 1.819 0.028 0.505 1.000 0.400 CB 0.746 S: 6 5.758 1.860 0.276 0.542 1.000 0.800 CB 1.042 6 residues pruned to eliminate duplicates T: 11 14.814 1.811 0.814 0.822 0.800 0.500 N 1.348 7 residues pruned to eliminate duplicates U: 6 3.223 1.900 0.062 0.372 0.600 0.400 N 1.366 V: 6 7.311 2.260 0.487 0.216 0.800 0.400 N 1.699 W: 6 6.890 2.081 0.625 0.249 0.800 0.600 N 1.521 6 residues pruned to eliminate duplicates X: 10 13.807 1.914 0.645 0.830 0.778 0.556 CB 1.413 Y: 10 18.076 1.932 0.746 0.858 0.889 0.778 CB 1.480 10 residues pruned to eliminate duplicates Z: 6 4.984 1.658 0.593 0.610 0.800 0.600 N 0.950 Z: 6 5.714 1.661 0.754 0.578 0.600 0.400 CA 1.356 Z: 7 4.065 1.853 0.381 0.325 0.833 0.500 CB 0.943 Z: 7 5.771 1.840 0.183 0.492 0.833 0.500 CB 1.310 Z: 6 8.319 1.870 0.368 0.729 1.000 0.400 CB 1.183 Z: 10 7.516 1.862 0.080 0.820 0.889 0.778 CB 1.061 9 residues pruned to eliminate duplicates Z: 9 2.665 1.803 0.069 0.271 0.750 0.625 CB 0.845 Z: 6 3.641 1.671 -0.225 0.580 1.000 0.600 CB 1.163 Z: 11 10.326 1.909 0.369 0.724 0.900 0.500 CB 1.135 11 residues pruned to eliminate duplicates Z: 9 4.269 1.681 0.218 0.345 0.875 0.625 CB 0.997 Z: 8 6.625 1.740 0.627 0.468 0.714 0.571 CB 1.280 Z: 10 16.962 1.774 0.937 0.802 0.889 0.778 CA 1.422 9 residues pruned to eliminate duplicates Z: 7 11.797 1.895 0.737 0.805 0.833 0.500 N 1.345 7 residues pruned to eliminate duplicates Z: 9 10.050 1.776 0.570 0.809 0.875 0.375 CB 1.112 5 residues pruned to eliminate duplicates Z: 8 10.248 1.905 0.615 0.792 1.000 0.571 CB 0.974 8 residues pruned to eliminate duplicates Z: 10 6.913 1.781 0.287 0.635 0.889 0.444 CB 0.997 7 residues pruned to eliminate duplicates Z: 10 9.231 1.800 0.300 0.836 0.889 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 9 13.499 1.966 0.706 0.777 0.750 0.625 CB 1.487 8 residues pruned to eliminate duplicates Z: 6 6.288 1.883 0.553 0.620 0.800 0.600 CB 1.073 Z: 8 4.005 1.454 0.337 0.407 0.857 0.429 CB 1.002 7 1.285 1.258 0.328 0.195 0.667 0.500 N 0.678 ? Z: 16 20.214 2.062 0.817 0.818 0.933 0.467 CB 1.133 22 residues pruned to eliminate duplicates Z: 6 5.052 1.904 0.100 0.718 0.600 0.600 N 1.476 6 residues pruned to eliminate duplicates Z: 6 2.394 1.820 0.634 0.535 0.800 0.400 CB 0.435 Z: 9 4.650 1.789 0.463 0.284 0.625 0.375 N 1.282 Z: 6 6.258 1.853 0.069 0.629 1.000 0.600 CB 1.251 Z: 9 7.558 2.089 0.522 0.595 1.000 0.750 CB 0.768 9 residues pruned to eliminate duplicates Z: 10 5.190 1.703 0.297 0.235 0.778 0.444 N 1.370 10 residues pruned to eliminate duplicates Z: 11 6.274 1.771 0.368 0.422 0.800 0.400 CB 1.111 5 residues pruned to eliminate duplicates Z: 9 13.786 2.096 0.650 0.802 0.750 0.500 CB 1.443 9 residues pruned to eliminate duplicates Z: 7 2.774 1.586 0.144 0.333 0.667 0.333 N 1.124 Z: 8 4.076 1.590 0.499 0.214 0.857 0.571 CB 1.057 7 residues pruned to eliminate duplicates Z: 12 5.876 1.617 0.275 0.465 0.909 0.545 N 0.979 Z: 7 5.232 1.934 0.561 0.543 0.500 0.500 CB 1.357 7 residues pruned to eliminate duplicates Z: 8 5.728 1.658 0.192 0.567 0.857 0.429 CB 1.199 Z: 8 7.308 1.861 0.271 0.561 0.857 0.429 CB 1.285 8 residues pruned to eliminate duplicates Z: 7 3.077 1.687 0.144 0.396 1.000 0.333 CB 0.727 6 residues pruned to eliminate duplicates Z: 9 3.875 1.738 0.465 0.405 0.875 0.500 CB 0.680 Z: 10 7.880 1.862 0.255 0.643 0.889 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 7 3.856 1.511 0.102 0.386 1.000 0.667 CB 1.067 Z: 9 5.544 1.824 0.463 0.599 0.500 0.375 CB 1.336 Z: 8 4.905 1.721 0.232 0.421 1.000 0.429 CB 0.949 7 residues pruned to eliminate duplicates Z: 9 11.520 1.956 0.561 0.793 0.875 0.750 CB 1.179 9 residues pruned to eliminate duplicates 7 1.858 1.409 0.395 0.253 0.667 0.333 N 0.769 ? Z: 6 5.221 1.807 -0.129 0.532 1.000 0.600 CB 1.439 4 residues pruned to eliminate duplicates 6 1.552 1.319 -0.164 0.746 1.000 0.600 CB 0.505 ? Z: 12 3.659 1.583 0.329 0.254 0.818 0.455 CB 0.850 Z: 11 6.514 1.713 0.315 0.590 0.800 0.600 CB 1.049 11 residues pruned to eliminate duplicates Z: 8 8.442 1.840 0.542 0.442 0.714 0.429 CB 1.671 8 residues pruned to eliminate duplicates Z: 6 5.450 1.812 0.198 0.686 0.800 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 10 6.435 1.821 0.562 0.514 0.778 0.556 CB 0.957 Z: 6 7.433 1.670 0.189 0.844 1.000 1.000 CB 1.246 6 residues pruned to eliminate duplicates Z: 6 4.112 1.729 0.859 0.349 0.600 0.600 CA 1.124 Z: 8 19.270 2.036 0.873 0.837 1.000 0.714 CB 1.428 9 residues pruned to eliminate duplicates Z: 6 5.396 1.999 0.569 0.285 0.800 0.400 CA 1.224 5 residues pruned to eliminate duplicates Z: 6 2.693 1.936 0.362 0.766 0.600 0.600 CB 0.601 6 residues pruned to eliminate duplicates Z: 9 14.154 2.171 1.099 0.797 0.750 0.500 CB 1.129 9 residues pruned to eliminate duplicates Z: 9 7.126 1.356 0.398 0.716 1.000 0.625 N 1.093 9 residues pruned to eliminate duplicates 6 1.633 1.695 0.147 0.297 0.600 0.600 CB 0.786 ? Z: 14 12.007 1.825 0.542 0.688 0.769 0.462 N 1.295 14 residues pruned to eliminate duplicates Z: 13 19.060 2.156 0.552 0.824 0.917 0.667 CB 1.355 13 residues pruned to eliminate duplicates Z: 14 6.636 1.738 0.214 0.301 0.923 0.154 CB 1.179 9 residues pruned to eliminate duplicates Z: 7 3.758 1.806 0.015 0.338 0.833 0.500 N 1.199 7 residues pruned to eliminate duplicates Z: 6 2.411 1.520 -0.011 0.335 1.000 0.200 CB 0.859 Z: 10 11.441 1.982 0.318 0.794 0.889 0.556 CB 1.270 10 residues pruned to eliminate duplicates Z: 6 6.251 2.008 0.198 0.380 0.800 0.400 N 1.650 Z: 9 8.905 1.866 0.651 0.727 0.875 0.625 CB 0.952 9 residues pruned to eliminate duplicates Z: 11 14.363 1.971 0.519 0.723 1.000 0.600 CB 1.240 10 residues pruned to eliminate duplicates Z: 8 2.867 1.682 0.142 0.484 0.714 0.714 CB 0.802 Z: 11 9.336 2.002 0.431 0.429 0.800 0.500 CB 1.386 15 residues pruned to eliminate duplicates Z: 6 7.838 1.937 0.686 0.610 0.800 0.600 CB 1.208 5 residues pruned to eliminate duplicates Z: 6 4.067 1.807 -0.171 0.661 0.800 0.400 N 1.307 Z: 10 10.822 2.032 0.098 0.723 1.000 0.333 CB 1.321 10 residues pruned to eliminate duplicates Z: 6 6.454 1.902 0.576 0.418 0.800 0.600 CB 1.312 6 residues pruned to eliminate duplicates Z: 8 2.591 1.572 0.379 0.369 0.571 0.571 CB 0.910 Z: 6 6.617 1.643 0.734 0.542 0.800 0.600 CB 1.246 Z: 9 9.092 1.911 0.746 0.810 1.000 0.625 CB 0.735 Z: 10 5.208 1.715 0.082 0.788 0.889 0.778 CB 0.817 Z: 9 3.872 1.892 -0.015 0.629 0.750 0.500 CB 0.867 Z: 9 4.506 1.689 0.348 0.219 1.000 0.500 CB 0.973 Z: 9 14.598 1.885 0.654 0.827 0.875 0.875 CB 1.426 9 residues pruned to eliminate duplicates Z: 12 4.534 1.712 0.202 0.386 0.636 0.182 CB 1.178 12 residues pruned to eliminate duplicates Z: 6 8.391 2.155 0.359 0.827 0.800 0.800 N 1.207 6 residues pruned to eliminate duplicates Z: 11 7.470 1.632 0.322 0.522 0.900 0.600 CB 1.191 Z: 7 3.722 1.703 0.432 0.439 0.667 0.500 CB 0.995 Z: 8 3.096 1.916 0.362 0.166 0.714 0.286 CB 0.943 Z: 7 4.310 1.562 0.367 0.501 1.000 0.500 CB 0.823 Z: 7 9.483 2.023 0.491 0.547 0.833 0.333 CA 1.470 7 residues pruned to eliminate duplicates Z: 8 2.720 1.454 0.330 0.244 0.714 0.143 N 1.001 Z: 7 4.412 1.619 0.347 0.330 0.833 0.500 CB 1.195 Z: 9 7.099 1.925 0.012 0.443 0.875 0.375 N 1.561 12 residues pruned to eliminate duplicates Z: 6 4.447 1.813 0.526 0.510 1.000 0.400 CB 0.711 5 residues pruned to eliminate duplicates Z: 7 14.775 1.880 0.917 0.747 1.000 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 6 2.768 1.559 -0.064 0.617 1.000 0.600 CB 0.759 15 residues pruned to eliminate duplicates Z: 7 3.690 1.703 0.075 0.492 0.833 0.333 CB 0.994 7 residues pruned to eliminate duplicates Z: 10 6.244 1.828 0.721 0.441 0.667 0.556 CB 1.054 10 residues pruned to eliminate duplicates Z: 11 12.980 1.809 0.641 0.593 0.900 0.500 CB 1.406 11 residues pruned to eliminate duplicates Z: 7 6.633 1.961 0.515 0.601 0.667 0.167 N 1.242 6 residues pruned to eliminate duplicates Z: 12 10.243 1.762 0.307 0.825 1.000 0.636 CB 1.012 Z: 6 7.506 1.790 0.253 0.549 1.000 0.600 CB 1.428 9 residues pruned to eliminate duplicates Z: 6 3.424 1.741 0.098 0.308 0.800 0.200 O 1.239 Z: 7 5.749 1.489 0.501 0.516 1.000 0.833 O 1.034 Z: 6 2.833 1.769 0.787 0.385 0.600 0.600 CA 0.754 Z: 7 6.639 1.697 0.532 0.488 1.000 0.500 CB 1.056 7 residues pruned to eliminate duplicates Z: 6 8.413 1.415 1.194 0.776 1.000 0.600 O 0.950 Z: 11 3.337 1.757 0.257 0.273 0.700 0.200 CB 0.883 11 residues pruned to eliminate duplicates Z: 7 3.875 1.627 0.325 0.329 0.833 0.333 CB 1.062 Z: 8 8.889 1.896 0.416 0.371 1.000 0.571 CB 1.436 8 residues pruned to eliminate duplicates Z: 10 6.417 1.839 0.383 0.511 0.889 0.444 CB 0.936 10 residues pruned to eliminate duplicates 6 0.645 1.291 -0.252 0.295 0.600 0.200 N 0.626 ? Using tripeptides from previous cycle as seeds Z: 8 3.451 1.579 0.853 0.207 0.571 0.429 O 1.104 8 residues pruned to eliminate duplicates Z: 8 9.595 1.943 0.543 0.410 0.857 0.571 CA 1.551 8 residues pruned to eliminate duplicates Z: 10 9.248 1.959 0.374 0.417 0.778 0.333 CB 1.607 10 residues pruned to eliminate duplicates Z: 14 6.331 1.967 0.130 0.331 0.769 0.231 CB 1.236 14 residues pruned to eliminate duplicates Z: 17 7.137 1.910 0.259 0.292 0.625 0.312 CB 1.500 17 residues pruned to eliminate duplicates Z: 11 10.882 1.900 0.306 0.592 0.900 0.500 N 1.411 10 residues pruned to eliminate duplicates Z: 6 12.766 2.192 0.633 0.710 1.000 0.800 CB 1.318 9 residues pruned to eliminate duplicates Z: 8 15.346 2.001 1.002 0.665 1.000 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 7 10.130 2.131 0.282 0.742 1.000 1.000 CB 1.219 7 residues pruned to eliminate duplicates Z: 7 3.949 1.751 0.657 0.496 1.000 0.500 CB 0.558 7 residues pruned to eliminate duplicates Z: 8 3.729 1.866 0.339 0.328 0.714 0.429 CB 0.954 Z: 8 2.945 1.579 0.145 0.236 0.714 0.143 O 1.171 7 residues pruned to eliminate duplicates Z: 8 9.015 1.896 0.373 0.322 1.000 0.714 N 1.593 8 residues pruned to eliminate duplicates Z: 7 8.729 2.129 0.343 0.517 0.833 0.667 CB 1.472 7 residues pruned to eliminate duplicates Z: 7 10.111 2.103 0.422 0.420 0.833 0.333 CA 1.800 10 residues pruned to eliminate duplicates Z: 7 5.825 1.731 0.008 0.631 0.833 0.667 CB 1.445 7 residues pruned to eliminate duplicates Z: 8 3.715 1.648 -0.104 0.484 0.857 0.286 CB 1.128 8 residues pruned to eliminate duplicates Z: 8 5.608 1.750 -0.090 0.543 0.857 0.429 CB 1.489 8 residues pruned to eliminate duplicates Z: 7 4.920 1.709 0.078 0.545 0.833 0.333 CB 1.252 7 residues pruned to eliminate duplicates Z: 7 5.348 1.960 0.180 0.556 0.667 0.333 CA 1.342 5 residues pruned to eliminate duplicates Z: 7 5.475 1.801 0.325 0.705 0.667 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 11 11.524 1.773 0.618 0.612 0.900 0.200 N 1.268 11 residues pruned to eliminate duplicates Z: 11 18.764 1.949 0.905 0.820 0.800 0.300 N 1.513 11 residues pruned to eliminate duplicates Z: 17 19.597 1.830 0.641 0.808 0.938 0.500 CB 1.331 17 residues pruned to eliminate duplicates Z: 14 21.738 1.968 0.643 0.877 0.923 0.769 CB 1.467 14 residues pruned to eliminate duplicates Z: 12 12.699 1.803 0.466 0.637 0.909 0.455 CB 1.401 12 residues pruned to eliminate duplicates Z: 9 11.763 1.982 0.411 0.595 0.875 0.375 O 1.553 9 residues pruned to eliminate duplicates Z: 11 12.901 1.827 0.729 0.593 0.900 0.700 CB 1.314 11 residues pruned to eliminate duplicates Z: 14 12.995 1.956 0.513 0.729 0.692 0.462 N 1.432 14 residues pruned to eliminate duplicates Z: 14 11.330 1.699 0.730 0.564 0.769 0.308 N 1.307 14 residues pruned to eliminate duplicates Z: 8 15.398 2.005 0.919 0.759 0.857 0.571 N 1.402 8 residues pruned to eliminate duplicates Z: 8 2.478 1.610 1.390 0.149 0.429 0.000 CB 0.875 Z: 10 7.737 1.712 0.858 0.797 0.778 0.556 CB 0.803 14 residues pruned to eliminate duplicates Z: 10 9.750 1.639 0.663 0.830 0.889 0.667 CB 1.008 10 residues pruned to eliminate duplicates Z: 10 11.697 1.650 0.673 0.801 1.000 0.667 CB 1.085 10 residues pruned to eliminate duplicates Z: 7 8.119 1.609 0.957 0.823 1.000 0.667 CB 0.796 6 residues pruned to eliminate duplicates Z: 9 9.093 1.617 0.869 0.817 0.875 0.625 CB 0.923 9 residues pruned to eliminate duplicates Z: 7 4.808 1.607 0.596 0.549 0.667 0.333 N 1.094 8 residues pruned to eliminate duplicates Z: 10 13.930 2.147 0.815 0.706 0.778 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 10 19.019 2.152 0.667 0.791 0.889 0.556 CB 1.541 10 residues pruned to eliminate duplicates Z: 9 20.346 2.157 0.885 0.736 0.875 0.750 CB 1.636 9 residues pruned to eliminate duplicates Z: 8 17.877 2.189 0.896 0.884 0.857 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 9 17.777 2.166 1.032 0.765 0.750 0.500 CB 1.505 10 residues pruned to eliminate duplicates Z: 9 19.583 2.137 1.064 0.782 0.875 0.625 CB 1.399 9 residues pruned to eliminate duplicates Z: 9 19.451 2.131 1.254 0.724 0.875 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 11 6.941 1.969 0.451 0.519 0.900 0.200 CB 0.838 11 residues pruned to eliminate duplicates Z: 11 5.460 1.935 0.276 0.466 0.600 0.200 CB 1.207 9 residues pruned to eliminate duplicates Z: 7 8.138 1.740 0.388 0.604 1.000 0.333 N 1.246 5 residues pruned to eliminate duplicates Z: 9 7.677 1.646 0.628 0.573 0.750 0.500 N 1.259 9 residues pruned to eliminate duplicates Z: 14 8.486 1.915 0.282 0.597 0.769 0.462 CB 1.136 22 residues pruned to eliminate duplicates Z: 8 8.068 2.046 0.219 0.712 1.000 0.571 CB 1.009 8 residues pruned to eliminate duplicates Z: 9 7.658 1.908 0.131 0.770 1.000 0.750 CB 0.988 9 residues pruned to eliminate duplicates Z: 8 8.386 2.051 0.613 0.464 0.714 0.429 CB 1.393 8 residues pruned to eliminate duplicates Z: 9 4.334 1.750 0.474 0.396 0.875 0.250 CB 0.757 9 residues pruned to eliminate duplicates Z: 14 9.474 2.033 0.247 0.657 0.692 0.385 CB 1.294 14 residues pruned to eliminate duplicates Z: 14 12.298 2.002 0.290 0.640 0.769 0.308 CB 1.506 16 residues pruned to eliminate duplicates Z: 15 9.754 1.836 0.366 0.660 0.786 0.429 CB 1.141 15 residues pruned to eliminate duplicates Z: 16 11.149 1.964 0.131 0.648 0.867 0.333 CB 1.302 16 residues pruned to eliminate duplicates Z: 8 10.212 2.173 0.089 0.788 1.000 0.571 CB 1.267 8 residues pruned to eliminate duplicates Z: 13 10.329 1.904 0.659 0.481 0.750 0.417 N 1.282 13 residues pruned to eliminate duplicates Z: 13 8.780 1.874 0.340 0.545 0.917 0.417 CB 1.054 13 residues pruned to eliminate duplicates Z: 10 9.088 2.001 0.118 0.620 0.778 0.444 N 1.554 10 residues pruned to eliminate duplicates Z: 7 5.258 1.302 0.513 0.821 1.000 0.833 O 0.825 7 residues pruned to eliminate duplicates Z: 16 11.293 1.890 0.576 0.446 0.800 0.267 CB 1.294 16 residues pruned to eliminate duplicates Z: 10 7.041 1.678 0.705 0.418 0.778 0.444 CB 1.149 10 residues pruned to eliminate duplicates Z: 8 9.747 1.904 0.665 0.500 1.000 0.429 CB 1.162 10 residues pruned to eliminate duplicates Z: 11 13.107 1.909 0.995 0.692 0.800 0.400 CB 1.141 12 residues pruned to eliminate duplicates Z: 9 7.306 1.670 0.715 0.813 0.750 0.750 CB 0.916 6 residues pruned to eliminate duplicates Z: 15 11.850 1.658 1.049 0.615 0.786 0.500 CB 1.064 15 residues pruned to eliminate duplicates Z: 12 8.508 1.976 0.289 0.576 0.818 0.455 CB 1.144 12 residues pruned to eliminate duplicates Z: 11 9.137 1.929 0.562 0.565 0.700 0.400 CB 1.287 11 residues pruned to eliminate duplicates Z: 7 6.015 1.956 0.156 0.592 0.833 0.167 CB 1.194 7 residues pruned to eliminate duplicates Z: 8 6.622 1.989 0.331 0.510 0.714 0.286 CB 1.311 8 residues pruned to eliminate duplicates Z: 7 6.074 1.995 0.349 0.509 0.667 0.333 CB 1.370 7 residues pruned to eliminate duplicates Z: 10 9.950 1.853 0.576 0.726 1.000 0.556 CB 0.926 10 residues pruned to eliminate duplicates Z: 9 10.368 1.792 0.495 0.705 1.000 0.750 CB 1.136 9 residues pruned to eliminate duplicates Z: 11 6.173 1.721 0.548 0.470 0.800 0.300 CB 0.944 11 residues pruned to eliminate duplicates Z: 15 8.363 1.812 0.321 0.487 0.786 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 8 8.985 1.831 0.240 0.727 0.857 0.571 CA 1.423 9 residues pruned to eliminate duplicates Z: 6 6.851 1.918 0.200 0.488 1.000 0.400 CB 1.347 6 residues pruned to eliminate duplicates Z: 10 5.521 1.937 0.177 0.419 0.778 0.444 CB 1.130 8 residues pruned to eliminate duplicates Z: 6 7.175 1.842 0.216 0.545 1.000 0.200 CB 1.371 6 residues pruned to eliminate duplicates Z: 7 2.865 1.870 0.218 0.265 0.667 0.167 CB 1.007 7 residues pruned to eliminate duplicates Z: 9 3.725 1.907 0.219 0.403 0.500 0.250 CB 1.255 9 residues pruned to eliminate duplicates Z: 8 5.169 2.021 0.344 0.349 0.571 0.286 CB 1.482 8 residues pruned to eliminate duplicates Z: 9 4.631 1.893 0.118 0.378 0.750 0.250 CB 1.174 9 residues pruned to eliminate duplicates Z: 7 2.309 1.825 0.314 0.138 0.833 0.333 CB 0.740 7 residues pruned to eliminate duplicates Z: 6 2.860 2.169 -0.292 0.422 0.800 0.600 CB 1.129 5 residues pruned to eliminate duplicates Z: 7 7.596 2.051 0.245 0.648 0.833 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 9 6.064 1.932 0.354 0.665 0.875 0.375 CB 0.804 9 residues pruned to eliminate duplicates Z: 9 16.903 2.244 0.281 0.834 1.000 0.875 CA 1.558 9 residues pruned to eliminate duplicates Z: 10 8.612 2.090 0.193 0.600 0.889 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 12 16.582 2.102 0.293 0.750 0.909 0.727 CB 1.618 11 residues pruned to eliminate duplicates Z: 10 14.631 2.074 0.145 0.793 1.000 0.667 CA 1.588 10 residues pruned to eliminate duplicates Z: 10 10.281 2.001 0.510 0.711 0.778 0.444 CB 1.204 10 residues pruned to eliminate duplicates Z: 12 13.772 2.064 0.385 0.786 0.727 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 7 5.542 1.717 0.751 0.619 0.667 0.333 CB 1.009 7 residues pruned to eliminate duplicates Z: 11 7.656 1.843 0.304 0.427 0.900 0.600 CB 1.208 12 residues pruned to eliminate duplicates Z: 8 14.092 2.042 0.629 0.749 0.857 0.571 CA 1.496 8 residues pruned to eliminate duplicates Z: 9 14.130 2.009 0.557 0.810 0.875 0.750 CA 1.394 9 residues pruned to eliminate duplicates Z: 16 11.242 1.958 0.405 0.408 0.800 0.533 CB 1.452 16 residues pruned to eliminate duplicates Z: 11 9.266 1.855 0.609 0.592 0.800 0.500 CB 1.124 11 residues pruned to eliminate duplicates Z: 6 2.000 1.596 0.896 0.390 0.600 0.200 CB 0.554 6 residues pruned to eliminate duplicates Z: 15 8.207 1.809 1.132 0.488 0.500 0.286 CB 1.151 Z: 6 11.076 2.315 0.644 0.412 1.000 0.800 CA 1.428 6 residues pruned to eliminate duplicates Z: 8 8.207 2.168 0.178 0.392 0.857 0.429 CA 1.589 8 residues pruned to eliminate duplicates Z: 7 6.588 2.227 0.374 0.246 0.833 0.167 CA 1.414 7 residues pruned to eliminate duplicates Z: 10 10.157 2.090 0.342 0.350 0.889 0.000 CB 1.598 10 residues pruned to eliminate duplicates Z: 9 9.682 2.130 0.198 0.403 1.000 0.250 CA 1.485 9 residues pruned to eliminate duplicates Z: 8 6.036 2.060 0.339 0.301 0.714 0.429 CA 1.446 Z: 12 21.524 2.090 0.700 0.819 0.818 0.455 CB 1.693 12 residues pruned to eliminate duplicates Z: 15 13.987 1.945 0.771 0.512 0.857 0.429 CB 1.251 15 residues pruned to eliminate duplicates Z: 12 14.347 2.092 0.775 0.584 0.727 0.364 CB 1.478 12 residues pruned to eliminate duplicates Z: 11 11.915 2.031 0.657 0.408 0.900 0.400 CB 1.370 11 residues pruned to eliminate duplicates Z: 9 10.021 1.972 0.899 0.491 0.625 0.250 CB 1.527 9 residues pruned to eliminate duplicates Z: 11 13.626 2.051 0.770 0.668 0.700 0.300 CB 1.452 11 residues pruned to eliminate duplicates Z: 13 9.585 1.832 0.788 0.624 0.667 0.250 N 1.127 13 residues pruned to eliminate duplicates Z: 10 6.204 1.776 0.388 0.421 0.778 0.444 N 1.171 10 residues pruned to eliminate duplicates Z: 14 9.897 1.844 0.745 0.450 0.692 0.538 CB 1.297 13 residues pruned to eliminate duplicates Z: 13 12.909 1.872 0.886 0.730 0.833 0.500 CB 1.030 13 residues pruned to eliminate duplicates Z: 11 5.037 1.861 0.267 0.300 0.700 0.200 N 1.205 11 residues pruned to eliminate duplicates Z: 14 14.033 1.925 0.701 0.578 0.846 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 12 13.474 1.957 0.684 0.688 0.818 0.545 CB 1.268 12 residues pruned to eliminate duplicates Z: 9 5.352 1.713 0.617 0.403 0.625 0.500 O 1.211 9 residues pruned to eliminate duplicates Z: 16 20.342 2.089 0.619 0.703 0.933 0.600 CB 1.383 15 residues pruned to eliminate duplicates Z: 16 16.290 1.928 0.727 0.781 0.800 0.600 CB 1.233 16 residues pruned to eliminate duplicates Z: 11 3.295 1.736 0.082 0.239 0.800 0.300 CB 0.938 202 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 11 E: 6 F: 11 G: 8 H: 8 I: 15 J: 10 K: 9 L: 15 M: 17 N: 9 O: 16 P: 21 Q: 7 R: 18 CC for partial structure against native data = 13.97 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.703, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.844, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.882, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.861, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.847, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.835, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.824, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.815, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.807, Connect. = 0.798 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2144 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 431 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.852 2.232 0.415 0.482 0.800 0.400 CA 1.776 B: 10 15.952 2.200 0.289 0.746 1.000 0.889 CB 1.504 4 residues pruned to eliminate duplicates C: 6 10.558 2.318 0.260 0.777 1.000 0.800 CB 1.266 D: 8 13.014 2.121 0.341 0.712 0.857 0.429 CB 1.664 5 residues pruned to eliminate duplicates E: 11 11.052 2.131 0.344 0.677 0.900 0.700 CB 1.152 11 residues pruned to eliminate duplicates F: 16 12.932 1.941 0.586 0.826 0.667 0.600 CB 1.227 G: 11 10.623 1.704 0.696 0.714 0.700 0.500 CB 1.367 H: 7 21.202 2.260 0.486 0.866 1.000 0.833 N 1.886 I: 6 5.248 2.002 0.374 0.433 0.800 0.600 CB 1.143 J: 7 9.884 1.823 0.684 0.754 0.833 0.833 CB 1.257 K: 7 8.257 1.849 0.229 0.853 1.000 0.833 CB 1.097 L: 7 15.722 2.246 0.792 0.822 0.833 0.667 CB 1.447 M: 14 13.408 1.891 0.646 0.716 0.692 0.538 CA 1.419 N: 8 12.882 2.158 0.483 0.894 0.857 0.571 CB 1.273 14 residues pruned to eliminate duplicates O: 8 3.637 1.790 0.329 0.314 0.571 0.571 CB 1.242 6 residues pruned to eliminate duplicates P: 9 11.230 1.915 0.965 0.811 0.875 0.625 CB 0.920 9 residues pruned to eliminate duplicates Q: 8 16.930 2.307 0.426 0.817 1.000 0.571 CB 1.477 5 residues pruned to eliminate duplicates R: 7 6.162 2.096 -0.024 0.389 1.000 0.500 CB 1.384 S: 10 14.513 2.140 0.382 0.687 1.000 0.889 CB 1.378 10 residues pruned to eliminate duplicates T: 8 3.995 1.650 0.222 0.556 1.000 0.571 CB 0.710 U: 9 10.524 1.938 0.658 0.759 0.875 0.625 CB 1.051 9 residues pruned to eliminate duplicates V: 6 6.297 2.036 0.648 0.510 0.800 0.400 CB 1.039 W: 6 7.896 2.100 0.270 0.594 0.800 0.600 CB 1.513 7 residues pruned to eliminate duplicates X: 6 2.839 1.884 -0.014 0.418 0.800 0.400 CB 0.931 Y: 11 8.989 1.759 0.619 0.611 0.800 0.400 CB 1.123 12 residues pruned to eliminate duplicates Z: 12 9.887 2.083 -0.028 0.756 0.909 0.545 CB 1.290 Z: 11 10.764 1.781 0.587 0.674 0.800 0.600 CB 1.282 7 residues pruned to eliminate duplicates Z: 13 13.175 2.022 0.528 0.830 0.667 0.500 CB 1.389 13 residues pruned to eliminate duplicates Z: 6 3.974 1.620 0.085 0.497 1.000 0.800 CB 1.014 Z: 6 3.752 1.814 0.130 0.566 1.000 0.800 CB 0.768 Z: 8 7.121 1.727 0.510 0.450 0.714 0.571 CB 1.522 Z: 6 5.124 1.877 0.100 0.578 1.000 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 6 11.577 1.593 0.898 0.801 1.000 0.800 CB 1.316 Z: 7 5.479 1.789 -0.080 0.732 1.000 0.833 CB 1.103 Z: 6 2.478 1.897 -0.056 0.384 1.000 0.600 CB 0.700 Z: 11 16.534 1.934 0.987 0.808 0.900 0.700 CB 1.155 10 residues pruned to eliminate duplicates Z: 8 15.347 2.010 0.619 0.754 1.000 0.714 CB 1.422 8 residues pruned to eliminate duplicates Z: 10 7.216 1.633 0.575 0.523 0.778 0.556 CB 1.176 Z: 7 5.527 1.770 0.256 0.625 0.833 0.500 CB 1.083 8 residues pruned to eliminate duplicates Z: 11 11.812 2.004 0.065 0.808 1.000 0.700 CB 1.337 11 residues pruned to eliminate duplicates Z: 6 6.485 2.105 0.152 0.758 1.000 0.400 CB 0.951 6 residues pruned to eliminate duplicates Z: 8 16.949 2.143 0.371 0.814 1.000 0.857 CB 1.659 8 residues pruned to eliminate duplicates Z: 9 17.050 2.015 0.526 0.842 1.000 0.750 CB 1.461 Z: 6 3.332 1.497 -0.004 0.505 1.000 0.600 CB 0.994 Z: 7 5.371 1.870 0.145 0.399 0.833 0.667 O 1.367 6 residues pruned to eliminate duplicates Z: 6 4.472 1.767 0.184 0.730 0.800 0.400 CB 0.971 6 residues pruned to eliminate duplicates Z: 12 21.764 1.920 0.734 0.855 0.909 0.636 N 1.600 9 residues pruned to eliminate duplicates Z: 6 3.730 1.580 0.280 0.329 0.800 0.400 CB 1.243 6 residues pruned to eliminate duplicates Z: 7 5.354 1.486 0.554 0.641 0.833 0.333 CB 0.996 5 residues pruned to eliminate duplicates Z: 6 3.561 2.114 -0.122 0.394 0.600 0.200 CB 1.599 6 residues pruned to eliminate duplicates Z: 7 5.086 1.741 -0.222 0.677 1.000 0.333 CB 1.301 Z: 8 9.117 1.850 0.633 0.396 0.857 0.286 CB 1.485 Z: 7 5.133 1.892 0.431 0.238 0.667 0.500 CB 1.574 Z: 7 10.024 1.924 0.277 0.517 1.000 0.500 CB 1.639 8 residues pruned to eliminate duplicates Z: 7 2.954 1.638 0.137 0.250 0.833 0.500 CB 1.036 Z: 9 5.234 1.620 0.343 0.464 0.625 0.500 CA 1.412 9 residues pruned to eliminate duplicates Z: 9 12.332 2.014 0.546 0.612 0.875 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 10 13.557 1.988 0.744 0.681 0.778 0.667 N 1.419 11 residues pruned to eliminate duplicates Z: 6 3.299 1.672 0.347 0.360 0.800 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 8 12.646 2.086 0.289 0.870 0.857 0.857 CB 1.513 7 residues pruned to eliminate duplicates Z: 11 7.172 1.684 0.181 0.465 0.900 0.400 CB 1.314 9 residues pruned to eliminate duplicates Z: 11 12.626 1.960 0.300 0.754 1.000 0.600 CA 1.249 11 residues pruned to eliminate duplicates Z: 8 2.621 1.615 0.410 0.378 0.857 0.429 CB 0.578 8 residues pruned to eliminate duplicates Z: 14 5.281 1.849 0.391 0.424 0.615 0.385 CB 1.002 14 residues pruned to eliminate duplicates Z: 14 23.946 1.962 0.865 0.888 0.923 0.692 CB 1.417 17 residues pruned to eliminate duplicates Z: 9 5.705 1.532 0.182 0.728 0.750 0.750 O 1.210 Z: 12 16.085 2.223 0.309 0.548 0.909 0.455 CB 1.749 14 residues pruned to eliminate duplicates Z: 6 12.162 2.392 0.284 0.738 0.800 0.600 CB 1.788 6 residues pruned to eliminate duplicates Z: 8 5.644 1.814 0.375 0.681 0.571 0.286 CB 1.268 8 residues pruned to eliminate duplicates Z: 7 8.066 1.779 0.239 0.816 1.000 0.667 CB 1.136 Z: 13 16.562 2.055 0.306 0.760 0.917 0.583 CB 1.542 14 residues pruned to eliminate duplicates Z: 13 10.699 2.139 0.193 0.746 0.750 0.500 N 1.295 12 residues pruned to eliminate duplicates Z: 10 8.414 1.913 0.368 0.658 0.889 0.444 CB 1.042 10 residues pruned to eliminate duplicates Z: 6 3.443 1.756 -0.277 0.699 1.000 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 7 3.807 1.732 0.361 0.375 1.000 0.500 CB 0.753 Z: 9 8.349 2.001 -0.079 0.900 1.000 0.625 CB 1.144 9 residues pruned to eliminate duplicates Z: 9 7.116 1.372 0.683 0.734 0.750 0.750 N 1.177 Z: 8 13.779 1.955 0.965 0.724 0.857 0.714 CB 1.292 9 residues pruned to eliminate duplicates Z: 6 9.624 1.782 0.858 0.822 1.000 0.800 CB 0.983 5 residues pruned to eliminate duplicates Z: 10 9.966 1.938 0.690 0.873 0.889 0.778 CB 0.831 10 residues pruned to eliminate duplicates Z: 9 9.940 1.968 0.110 0.826 0.875 0.875 CB 1.386 9 residues pruned to eliminate duplicates Z: 11 8.555 1.649 0.554 0.568 0.900 0.400 CB 1.099 11 residues pruned to eliminate duplicates Z: 10 4.232 1.685 0.056 0.527 0.889 0.667 CB 0.868 6 1.708 1.452 0.398 0.330 0.600 0.600 CB 0.755 ? Z: 7 3.286 1.800 0.070 0.333 0.833 0.333 CB 1.004 Z: 7 4.876 1.757 0.047 0.476 0.833 0.500 CB 1.331 6 residues pruned to eliminate duplicates Z: 8 5.663 1.872 0.582 0.280 0.857 0.286 CB 1.081 Z: 13 3.705 1.561 0.603 0.221 0.583 0.333 CB 1.016 Z: 9 12.842 2.011 0.593 0.663 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 12 9.141 1.837 1.017 0.855 0.727 0.545 CB 0.755 Z: 6 6.193 1.690 -0.069 0.786 1.000 0.600 CB 1.369 Z: 10 15.808 1.931 0.695 0.767 1.000 0.889 CB 1.271 10 residues pruned to eliminate duplicates Z: 6 3.140 1.529 0.372 0.388 0.800 0.400 CB 0.943 Z: 9 2.988 1.765 0.241 0.611 0.500 0.250 CB 0.868 Z: 7 3.928 1.601 -0.064 0.421 0.833 0.500 O 1.395 Z: 9 7.384 1.978 0.253 0.625 0.750 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 3.809 1.601 0.030 0.296 1.000 0.500 CB 1.025 7 1.368 1.515 -0.324 0.474 0.667 0.667 CB 0.839 ? Z: 7 7.070 1.597 0.355 0.774 1.000 0.500 O 1.047 7 residues pruned to eliminate duplicates Z: 9 8.586 1.870 0.494 0.517 0.750 0.375 N 1.424 8 residues pruned to eliminate duplicates Z: 7 9.882 1.992 0.619 0.779 1.000 0.833 CB 0.978 Z: 8 2.977 1.728 0.824 0.849 0.571 0.429 CB 0.463 8 residues pruned to eliminate duplicates Z: 7 5.840 1.472 0.471 0.440 1.000 0.667 CA 1.171 7 residues pruned to eliminate duplicates Z: 7 4.038 1.454 0.517 0.351 0.833 0.500 CB 1.053 Z: 10 4.552 1.655 0.563 0.317 0.667 0.222 CB 1.076 Z: 12 8.599 1.821 0.554 0.676 0.818 0.545 CB 0.952 10 residues pruned to eliminate duplicates Z: 6 3.906 1.421 0.164 0.559 1.000 0.600 CB 0.997 Z: 11 13.726 1.767 0.491 0.874 0.900 0.700 CA 1.332 11 residues pruned to eliminate duplicates Z: 6 3.866 2.015 -0.073 0.408 0.800 0.400 CB 1.274 Z: 7 2.359 1.519 0.116 0.139 0.833 0.333 N 1.068 Z: 8 5.014 1.914 0.368 0.325 0.571 0.429 CA 1.534 6 residues pruned to eliminate duplicates Z: 9 5.619 1.544 0.427 0.489 0.875 0.875 CB 1.042 Z: 9 8.724 1.824 0.479 0.576 0.750 0.750 CB 1.417 9 residues pruned to eliminate duplicates Z: 7 6.056 2.095 0.180 0.592 1.000 0.833 N 0.916 7 residues pruned to eliminate duplicates Z: 11 8.321 1.665 0.373 0.705 0.800 0.500 CB 1.194 11 residues pruned to eliminate duplicates Z: 6 3.883 2.069 0.231 0.816 1.000 0.800 CB 0.518 4 residues pruned to eliminate duplicates 6 1.218 1.341 0.079 0.299 0.600 0.600 CB 0.786 ? Z: 9 7.512 1.769 0.633 0.453 0.875 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 11 16.221 1.855 0.655 0.793 1.000 0.500 CB 1.293 11 residues pruned to eliminate duplicates Z: 7 6.001 1.947 0.627 0.456 0.667 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 5.091 1.685 0.385 0.404 0.667 0.333 N 1.478 7 residues pruned to eliminate duplicates Z: 14 3.992 1.602 0.035 0.436 0.923 0.538 CB 0.773 14 residues pruned to eliminate duplicates Z: 8 7.437 1.532 0.357 0.612 1.000 0.571 CB 1.215 8 residues pruned to eliminate duplicates Z: 9 3.824 2.018 0.033 0.806 0.500 0.500 CB 0.993 9 residues pruned to eliminate duplicates Z: 7 3.671 1.725 0.058 0.388 0.667 0.667 CB 1.387 6 0.825 1.203 0.515 0.273 0.400 0.400 CB 0.655 ? Z: 10 11.999 2.134 0.344 0.740 1.000 0.556 CB 1.124 10 residues pruned to eliminate duplicates Z: 6 3.466 1.233 1.050 0.381 0.800 0.600 N 0.870 Z: 6 5.046 1.535 0.429 0.636 0.800 0.600 CB 1.132 Z: 7 2.747 1.469 0.649 0.374 0.667 0.333 CB 0.795 Z: 6 8.273 1.935 0.413 0.770 1.000 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 11 4.592 1.292 0.544 0.489 0.800 0.400 C 0.920 Z: 12 11.459 1.719 1.062 0.551 0.727 0.455 CB 1.275 12 residues pruned to eliminate duplicates Z: 8 5.349 1.904 0.279 0.250 0.714 0.286 CA 1.551 9 residues pruned to eliminate duplicates Z: 11 3.863 1.589 0.347 0.433 0.800 0.400 CB 0.765 Z: 9 7.333 1.917 0.194 0.506 0.750 0.375 CB 1.501 9 residues pruned to eliminate duplicates Z: 6 8.654 1.666 0.459 0.645 1.000 0.800 O 1.391 6 residues pruned to eliminate duplicates Z: 14 5.065 1.699 0.895 0.236 0.538 0.308 CB 1.101 Z: 7 4.577 1.572 0.262 0.725 1.000 0.667 CB 0.769 5 residues pruned to eliminate duplicates Z: 9 4.033 1.577 0.292 0.435 0.750 0.250 CB 0.998 Z: 8 7.335 1.601 0.435 0.527 0.857 0.571 CB 1.371 8 residues pruned to eliminate duplicates 6 1.862 1.080 0.858 0.617 0.800 0.600 N 0.464 ? Z: 8 4.525 1.663 0.498 0.815 0.857 0.571 CB 0.609 Using tripeptides from previous cycle as seeds Z: 6 3.723 1.770 0.029 0.324 0.800 0.400 N 1.387 Z: 6 4.054 1.615 0.437 0.231 0.800 0.400 CB 1.336 6 residues pruned to eliminate duplicates Z: 10 7.279 1.460 0.459 0.641 0.889 0.778 N 1.123 9 residues pruned to eliminate duplicates Z: 10 6.716 1.448 0.388 0.713 0.889 0.667 N 1.033 10 residues pruned to eliminate duplicates Z: 6 7.748 1.872 0.088 0.701 1.000 0.800 N 1.417 6 residues pruned to eliminate duplicates Z: 6 7.947 1.852 0.150 0.592 1.000 0.800 N 1.529 6 residues pruned to eliminate duplicates Z: 8 5.839 1.690 0.123 0.487 0.857 0.429 CB 1.374 8 residues pruned to eliminate duplicates Z: 6 8.772 2.010 0.402 0.539 0.800 0.800 N 1.676 6 residues pruned to eliminate duplicates Z: 9 3.565 1.551 0.005 0.294 0.875 0.250 N 1.164 Z: 7 2.712 1.466 0.160 0.258 0.833 0.167 N 1.031 7 residues pruned to eliminate duplicates Z: 6 2.147 1.215 0.206 0.480 1.000 0.000 O 0.669 Z: 7 4.882 1.690 0.088 0.402 0.833 0.333 N 1.442 6 residues pruned to eliminate duplicates Z: 6 2.645 1.495 0.233 0.205 0.800 0.400 CA 1.137 Z: 11 12.850 2.052 0.681 0.677 1.000 0.400 CB 1.001 11 residues pruned to eliminate duplicates Z: 9 12.856 2.199 0.726 0.596 0.875 0.625 CB 1.248 12 residues pruned to eliminate duplicates Z: 9 18.708 2.132 1.010 0.690 0.875 0.875 CB 1.482 9 residues pruned to eliminate duplicates Z: 10 16.974 2.077 0.925 0.624 0.889 0.556 CB 1.416 8 residues pruned to eliminate duplicates Z: 6 9.671 1.921 1.173 0.499 1.000 0.200 CB 1.036 6 residues pruned to eliminate duplicates Z: 6 3.827 1.985 0.155 0.471 0.800 0.400 CB 0.961 6 residues pruned to eliminate duplicates Z: 7 9.805 2.248 0.127 0.425 1.000 0.667 CB 1.709 8 residues pruned to eliminate duplicates Z: 7 5.982 1.975 0.576 0.260 0.667 0.333 N 1.548 7 residues pruned to eliminate duplicates Z: 8 5.920 2.064 0.000 0.394 0.857 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 7 10.585 2.141 0.275 0.435 1.000 0.833 CB 1.692 7 residues pruned to eliminate duplicates Z: 6 7.052 1.473 0.484 0.575 1.000 0.600 N 1.341 6 residues pruned to eliminate duplicates Z: 7 13.120 2.133 0.388 0.607 1.000 0.667 CB 1.635 12 residues pruned to eliminate duplicates Z: 7 5.451 2.199 0.008 0.563 0.833 0.500 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 4.710 2.160 0.055 0.660 0.800 0.400 CB 0.996 6 residues pruned to eliminate duplicates Z: 8 8.381 1.908 0.533 0.629 0.714 0.143 N 1.343 8 residues pruned to eliminate duplicates Z: 10 5.913 1.789 0.605 0.684 0.556 0.333 CB 1.044 10 residues pruned to eliminate duplicates Z: 10 10.288 1.768 0.889 0.779 0.889 0.333 CB 0.903 10 residues pruned to eliminate duplicates Z: 15 18.180 1.932 0.646 0.767 0.857 0.571 CB 1.407 16 residues pruned to eliminate duplicates Z: 13 22.988 1.940 0.738 0.914 0.917 0.667 CA 1.518 13 residues pruned to eliminate duplicates Z: 11 13.366 1.882 0.625 0.532 0.800 0.600 O 1.674 11 residues pruned to eliminate duplicates Z: 9 11.738 1.926 0.556 0.726 0.750 0.500 CA 1.506 9 residues pruned to eliminate duplicates Z: 8 22.587 2.089 0.812 0.847 1.000 0.714 CB 1.674 8 residues pruned to eliminate duplicates Z: 11 17.505 1.905 0.717 0.764 0.900 0.700 CB 1.488 11 residues pruned to eliminate duplicates Z: 6 10.109 2.032 0.720 0.689 0.800 0.400 N 1.360 6 residues pruned to eliminate duplicates Z: 8 9.179 2.038 1.017 0.870 0.714 0.571 N 0.863 8 residues pruned to eliminate duplicates Z: 8 4.825 1.764 0.400 0.371 0.714 0.286 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 12.525 1.915 0.819 0.772 0.778 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 11 13.515 1.866 0.545 0.800 0.900 0.500 CB 1.267 11 residues pruned to eliminate duplicates Z: 14 7.956 1.677 0.440 0.570 0.769 0.385 CB 1.110 14 residues pruned to eliminate duplicates Z: 11 13.089 1.846 0.616 0.674 0.900 0.500 CB 1.313 11 residues pruned to eliminate duplicates Z: 11 11.477 1.898 0.617 0.735 0.800 0.500 CB 1.197 11 residues pruned to eliminate duplicates Z: 11 8.549 1.807 0.585 0.548 0.700 0.300 CB 1.287 11 residues pruned to eliminate duplicates Z: 8 11.725 2.010 0.856 0.594 0.714 0.429 CB 1.521 8 residues pruned to eliminate duplicates Z: 9 9.191 2.167 0.372 0.597 0.750 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 9 20.239 2.186 0.993 0.717 0.875 0.375 CB 1.543 9 residues pruned to eliminate duplicates Z: 9 17.079 2.255 1.017 0.821 0.875 0.625 CB 1.149 8 residues pruned to eliminate duplicates Z: 10 15.642 2.088 0.858 0.807 0.889 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 9 13.889 2.237 0.846 0.684 0.750 0.375 CB 1.339 9 residues pruned to eliminate duplicates Z: 9 15.817 2.226 0.749 0.751 0.875 0.500 CB 1.313 9 residues pruned to eliminate duplicates Z: 9 8.801 2.086 0.635 0.567 0.875 0.375 CB 0.977 9 residues pruned to eliminate duplicates Z: 15 14.228 2.108 0.346 0.682 0.714 0.429 N 1.586 17 residues pruned to eliminate duplicates Z: 6 6.782 1.840 0.006 0.725 1.000 0.800 N 1.337 5 residues pruned to eliminate duplicates Z: 13 13.202 2.339 0.022 0.724 0.750 0.333 N 1.736 13 residues pruned to eliminate duplicates Z: 15 13.382 2.188 0.083 0.614 0.786 0.357 CB 1.724 15 residues pruned to eliminate duplicates Z: 9 12.145 2.390 0.234 0.494 0.750 0.250 CB 1.953 9 residues pruned to eliminate duplicates Z: 8 4.912 2.117 0.426 0.310 0.571 0.429 N 1.328 8 residues pruned to eliminate duplicates Z: 13 13.997 2.309 0.085 0.703 0.833 0.500 N 1.608 13 residues pruned to eliminate duplicates Z: 13 10.684 2.293 0.036 0.646 0.667 0.250 N 1.700 13 residues pruned to eliminate duplicates Z: 15 9.664 2.086 0.269 0.606 0.643 0.357 N 1.372 15 residues pruned to eliminate duplicates Z: 12 13.741 2.329 -0.055 0.691 0.909 0.273 CB 1.738 12 residues pruned to eliminate duplicates Z: 15 8.342 2.110 0.060 0.567 0.643 0.286 CB 1.453 15 residues pruned to eliminate duplicates Z: 9 7.354 2.022 0.373 0.393 0.750 0.375 CB 1.397 23 residues pruned to eliminate duplicates Z: 10 11.340 1.988 0.472 0.630 0.889 0.667 CB 1.285 10 residues pruned to eliminate duplicates Z: 13 10.025 1.912 0.218 0.430 0.917 0.417 CB 1.457 12 residues pruned to eliminate duplicates Z: 15 9.589 1.883 0.086 0.780 0.786 0.571 CB 1.247 15 residues pruned to eliminate duplicates Z: 10 7.338 2.059 -0.131 0.563 0.778 0.667 N 1.652 10 residues pruned to eliminate duplicates Z: 11 10.249 1.904 0.272 0.599 0.800 0.400 CB 1.522 11 residues pruned to eliminate duplicates Z: 12 6.645 1.958 0.319 0.499 0.636 0.545 CB 1.220 12 residues pruned to eliminate duplicates Z: 12 9.430 1.818 0.846 0.484 0.818 0.364 CB 1.053 9 residues pruned to eliminate duplicates Z: 13 14.847 1.770 1.032 0.676 0.917 0.500 CB 1.105 14 residues pruned to eliminate duplicates Z: 15 17.180 1.958 0.491 0.722 1.000 0.429 CB 1.287 15 residues pruned to eliminate duplicates Z: 14 16.602 2.020 0.578 0.663 0.846 0.385 CB 1.469 14 residues pruned to eliminate duplicates Z: 14 10.302 1.785 0.261 0.705 1.000 0.692 CB 1.053 14 residues pruned to eliminate duplicates Z: 12 11.634 1.815 1.041 0.586 0.818 0.455 CB 1.065 12 residues pruned to eliminate duplicates Z: 17 14.241 1.852 0.757 0.589 0.812 0.250 CB 1.237 17 residues pruned to eliminate duplicates Z: 11 13.906 1.750 1.247 0.576 0.900 0.400 CB 1.155 11 residues pruned to eliminate duplicates Z: 9 6.865 1.759 0.829 0.311 0.625 0.250 N 1.488 13 residues pruned to eliminate duplicates Z: 7 3.867 1.678 0.711 0.524 0.500 0.167 CB 1.074 7 residues pruned to eliminate duplicates Z: 7 5.641 1.903 0.393 0.549 0.667 0.333 CB 1.242 7 residues pruned to eliminate duplicates Z: 8 7.026 1.734 0.506 0.693 0.857 0.571 CB 0.994 8 residues pruned to eliminate duplicates Z: 8 8.016 1.775 0.647 0.712 0.857 0.429 CB 0.997 8 residues pruned to eliminate duplicates Z: 17 9.845 1.828 0.618 0.508 0.750 0.375 CB 1.101 15 residues pruned to eliminate duplicates Z: 8 8.595 1.838 0.520 0.750 1.000 0.714 CB 0.930 9 residues pruned to eliminate duplicates Z: 7 2.777 1.740 0.388 0.500 0.667 0.333 CB 0.704 3 residues pruned to eliminate duplicates Z: 8 4.934 1.790 0.446 0.594 0.857 0.571 CB 0.768 9 residues pruned to eliminate duplicates Z: 7 6.787 1.786 0.295 0.605 1.000 0.667 CB 1.084 7 residues pruned to eliminate duplicates Z: 9 6.672 1.639 0.514 0.694 1.000 0.750 CB 0.796 7 residues pruned to eliminate duplicates Z: 9 5.940 1.571 0.565 0.595 0.875 0.250 CB 0.891 8 residues pruned to eliminate duplicates Z: 7 6.979 1.651 0.698 0.625 0.833 0.333 CB 1.085 8 residues pruned to eliminate duplicates Z: 7 3.798 1.951 -0.016 0.412 0.667 0.333 CB 1.329 7 residues pruned to eliminate duplicates Z: 7 6.703 2.101 0.147 0.323 1.000 0.333 CB 1.379 Z: 6 6.968 1.983 0.129 0.691 1.000 0.800 CB 1.168 6 residues pruned to eliminate duplicates Z: 8 5.892 2.041 0.261 0.340 1.000 0.857 CB 1.030 Z: 6 9.243 2.114 0.247 0.614 1.000 0.400 CB 1.408 8 residues pruned to eliminate duplicates Z: 9 12.594 2.267 0.387 0.728 0.875 0.375 CA 1.318 6 residues pruned to eliminate duplicates Z: 10 17.081 2.183 0.240 0.804 1.000 0.778 CA 1.614 20 residues pruned to eliminate duplicates Z: 15 12.795 2.028 0.238 0.591 1.000 0.643 CB 1.249 10 residues pruned to eliminate duplicates Z: 11 21.409 2.153 0.412 0.789 1.000 0.700 CB 1.728 12 residues pruned to eliminate duplicates Z: 11 18.920 2.160 0.564 0.720 0.900 0.700 CA 1.612 11 residues pruned to eliminate duplicates Z: 14 11.203 1.992 0.243 0.546 0.846 0.385 CB 1.418 14 residues pruned to eliminate duplicates Z: 11 12.740 2.295 0.214 0.756 0.800 0.700 CB 1.439 11 residues pruned to eliminate duplicates Z: 8 3.091 1.765 -0.149 0.327 0.714 0.429 CB 1.317 10 residues pruned to eliminate duplicates Z: 13 7.168 1.775 0.241 0.549 0.917 0.750 CB 0.977 13 residues pruned to eliminate duplicates Z: 8 13.812 2.191 0.368 0.631 1.000 0.714 CA 1.539 8 residues pruned to eliminate duplicates Z: 8 9.694 2.238 0.238 0.601 0.714 0.571 CB 1.681 8 residues pruned to eliminate duplicates Z: 8 18.157 2.214 0.525 0.768 0.857 0.857 N 1.870 8 residues pruned to eliminate duplicates Z: 9 18.638 2.193 0.736 0.620 0.875 0.500 N 1.767 9 residues pruned to eliminate duplicates Z: 10 13.035 1.924 0.492 0.590 0.889 0.444 O 1.562 10 residues pruned to eliminate duplicates Z: 9 11.710 2.187 0.434 0.480 0.875 0.375 CA 1.539 9 residues pruned to eliminate duplicates Z: 9 6.801 1.926 0.470 0.555 0.625 0.375 CB 1.288 Z: 17 23.239 2.097 0.677 0.848 0.812 0.562 CB 1.509 16 residues pruned to eliminate duplicates Z: 9 10.952 1.950 0.271 0.707 0.875 0.500 CB 1.479 9 residues pruned to eliminate duplicates Z: 8 4.323 2.017 0.045 0.413 0.714 0.286 CB 1.189 8 residues pruned to eliminate duplicates Z: 17 17.889 1.940 0.660 0.585 0.875 0.438 CB 1.462 14 residues pruned to eliminate duplicates Z: 10 14.623 2.039 0.316 0.852 0.889 0.444 CB 1.511 10 residues pruned to eliminate duplicates Z: 13 13.253 1.914 0.615 0.685 0.833 0.417 CB 1.253 13 residues pruned to eliminate duplicates Z: 13 16.699 1.899 0.670 0.627 1.000 0.167 CB 1.348 13 residues pruned to eliminate duplicates Z: 13 15.333 2.057 0.650 0.740 0.833 0.167 CB 1.262 13 residues pruned to eliminate duplicates Z: 14 10.208 2.001 0.487 0.542 0.692 0.385 N 1.319 14 residues pruned to eliminate duplicates Z: 15 12.120 2.123 0.426 0.494 0.786 0.357 CB 1.370 17 residues pruned to eliminate duplicates Z: 9 12.251 2.090 0.325 0.809 0.875 0.750 CB 1.365 9 residues pruned to eliminate duplicates Z: 8 13.237 2.163 0.687 0.784 0.714 0.571 CB 1.495 8 residues pruned to eliminate duplicates Z: 10 10.651 2.134 0.375 0.675 0.778 0.667 CB 1.324 10 residues pruned to eliminate duplicates Z: 11 16.638 2.160 0.548 0.797 0.900 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 14 13.516 2.017 0.449 0.571 0.923 0.615 CB 1.297 13 residues pruned to eliminate duplicates Z: 12 17.623 2.053 0.627 0.901 1.000 0.545 CB 1.136 12 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 10 E: 8 F: 7 G: 11 H: 8 I: 14 J: 11 K: 10 L: 14 M: 17 N: 11 O: 31 P: 19 CC for partial structure against native data = 14.22 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.717, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.843, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.883, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.863, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.849, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.837, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.828, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.819, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.812, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.805, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2116 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 415 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.410 1.986 0.746 0.864 1.000 0.429 CB 1.232 B: 8 7.193 1.983 0.824 0.610 0.571 0.286 CB 1.185 8 residues pruned to eliminate duplicates C: 10 17.230 2.226 0.353 0.766 0.889 0.444 CB 1.695 D: 6 6.026 1.882 0.034 0.756 0.800 0.800 CB 1.378 E: 7 9.434 2.265 0.013 0.620 1.000 0.667 CB 1.500 F: 16 23.964 2.180 0.632 0.883 0.933 0.467 CB 1.348 G: 7 15.415 1.998 0.443 0.832 1.000 0.833 CB 1.638 H: 9 7.917 2.005 0.173 0.548 0.875 0.250 CB 1.298 7 residues pruned to eliminate duplicates I: 6 7.597 1.647 0.302 0.737 1.000 0.600 CB 1.281 6 residues pruned to eliminate duplicates J: 8 14.101 2.037 0.226 0.907 1.000 0.857 CB 1.517 8 residues pruned to eliminate duplicates K: 11 7.837 1.998 -0.087 0.732 0.900 0.900 CB 1.225 10 residues pruned to eliminate duplicates L: 6 8.302 2.020 0.541 0.626 0.800 0.600 CB 1.324 6 residues pruned to eliminate duplicates M: 10 19.332 2.109 0.647 0.833 0.889 0.889 CB 1.566 7 residues pruned to eliminate duplicates N: 7 9.614 2.226 0.009 0.783 1.000 0.833 CB 1.362 O: 6 6.105 1.870 1.029 0.696 0.800 0.800 CB 0.752 4 residues pruned to eliminate duplicates P: 11 11.638 2.168 0.011 0.677 0.900 0.600 CB 1.584 11 residues pruned to eliminate duplicates Q: 8 9.130 1.974 0.479 0.473 0.857 0.571 N 1.418 8 residues pruned to eliminate duplicates R: 6 3.646 1.768 0.446 0.663 0.800 0.400 CB 0.686 S: 9 9.439 2.017 0.106 0.658 1.000 0.750 CB 1.291 9 residues pruned to eliminate duplicates T: 6 10.051 1.571 0.670 0.757 1.000 0.600 O 1.363 6 residues pruned to eliminate duplicates U: 6 3.170 1.931 0.161 0.435 0.800 0.400 CB 0.845 V: 15 14.157 2.043 0.496 0.663 0.714 0.571 N 1.490 13 residues pruned to eliminate duplicates W: 9 19.447 2.257 0.762 0.870 0.750 0.625 CB 1.682 9 residues pruned to eliminate duplicates X: 14 13.390 2.250 0.109 0.539 0.769 0.538 CB 1.862 15 residues pruned to eliminate duplicates Y: 13 15.720 2.055 0.545 0.833 0.833 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 11 8.523 1.845 0.182 0.683 0.800 0.400 CB 1.305 11 residues pruned to eliminate duplicates Z: 8 14.004 2.008 0.240 0.819 1.000 1.000 CA 1.612 Z: 6 5.348 1.984 0.156 0.436 0.800 0.600 CB 1.394 Z: 7 3.414 1.827 -0.237 0.809 0.833 0.833 CB 0.917 Z: 9 19.058 2.211 0.573 0.866 0.875 0.750 N 1.622 9 residues pruned to eliminate duplicates Z: 9 13.107 2.218 0.345 0.787 0.750 0.500 N 1.609 9 residues pruned to eliminate duplicates Z: 6 7.649 2.085 0.550 0.342 0.800 0.400 CB 1.571 Z: 6 2.528 1.743 0.239 0.319 0.800 0.600 CB 0.799 Z: 15 17.111 2.212 0.459 0.733 0.786 0.500 CB 1.463 15 residues pruned to eliminate duplicates Z: 14 13.513 1.874 0.513 0.726 0.846 0.462 CB 1.274 14 residues pruned to eliminate duplicates Z: 14 9.731 2.041 0.198 0.650 0.923 0.538 CB 1.039 14 residues pruned to eliminate duplicates Z: 8 4.101 1.660 0.080 0.218 0.857 0.571 CB 1.404 Z: 9 11.055 2.059 0.651 0.691 0.875 0.500 CB 1.103 9 residues pruned to eliminate duplicates 6 1.895 1.775 0.812 0.162 0.400 0.400 N 0.995 ? Z: 15 14.673 1.935 0.313 0.742 0.929 0.571 CB 1.339 Z: 17 16.921 2.127 0.575 0.722 0.875 0.438 CB 1.181 17 residues pruned to eliminate duplicates Z: 6 4.666 1.433 0.681 0.677 0.800 0.800 N 0.920 6 residues pruned to eliminate duplicates Z: 6 2.376 1.661 0.060 0.564 0.800 0.600 CB 0.709 Z: 8 8.616 2.109 0.095 0.378 1.000 0.571 CB 1.605 8 residues pruned to eliminate duplicates Z: 8 6.649 1.843 0.390 0.747 0.714 0.429 CB 1.102 5 residues pruned to eliminate duplicates 6 0.726 1.930 0.678 0.700 0.400 0.400 CB 0.209 ? Z: 10 10.796 1.949 0.440 0.550 1.000 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 9 10.480 1.795 0.669 0.782 0.875 0.500 CB 1.103 Z: 10 2.396 1.679 0.227 0.279 0.556 0.333 CB 0.896 6 1.167 1.661 -0.002 0.645 0.800 0.600 CB 0.344 ? Z: 7 5.676 1.660 0.898 0.674 0.667 0.333 CA 0.940 Z: 7 6.613 1.975 0.167 0.692 1.000 0.333 CB 0.983 Z: 6 10.510 2.199 0.276 0.611 1.000 0.400 CB 1.507 7 residues pruned to eliminate duplicates Z: 6 2.182 1.584 0.336 0.313 0.600 0.600 N 0.945 Z: 7 4.920 2.012 0.566 0.737 0.667 0.500 CB 0.773 Z: 6 8.034 1.837 0.499 0.623 1.000 1.000 N 1.162 Z: 8 4.963 1.611 -0.027 0.618 0.857 0.429 CB 1.250 6 residues pruned to eliminate duplicates Z: 11 7.710 2.014 0.016 0.631 1.000 0.400 N 1.054 6 residues pruned to eliminate duplicates Z: 9 7.653 1.943 0.493 0.646 0.875 0.375 CB 0.930 9 residues pruned to eliminate duplicates Z: 6 3.837 1.750 0.357 0.605 0.800 0.600 CB 0.817 6 residues pruned to eliminate duplicates Z: 12 6.451 2.028 0.216 0.429 0.636 0.364 CB 1.334 11 residues pruned to eliminate duplicates 6 1.635 1.582 -0.107 0.298 0.600 0.400 CB 1.080 ? Z: 6 3.162 1.731 0.048 0.483 0.600 0.600 CB 1.323 Z: 6 6.363 1.827 0.268 0.538 0.800 0.600 CB 1.480 7 residues pruned to eliminate duplicates Z: 11 6.537 1.786 0.366 0.773 0.700 0.700 CB 0.951 6 residues pruned to eliminate duplicates Z: 6 4.205 1.644 0.141 0.766 1.000 1.000 CB 0.792 Z: 7 9.526 1.836 0.524 0.825 1.000 1.000 CB 1.049 7 residues pruned to eliminate duplicates Z: 7 8.383 2.064 0.230 0.668 0.833 0.833 CB 1.385 7 residues pruned to eliminate duplicates Z: 6 7.665 1.682 0.319 0.697 1.000 0.600 CB 1.291 5 residues pruned to eliminate duplicates Z: 7 3.991 1.562 0.008 0.412 1.000 0.667 N 1.135 Z: 6 2.854 1.630 0.721 0.546 0.600 0.400 CB 0.725 Z: 9 3.141 1.711 0.731 0.274 0.625 0.375 N 0.775 Z: 9 8.193 2.113 0.187 0.635 0.625 0.375 CA 1.628 9 residues pruned to eliminate duplicates Z: 8 4.139 1.573 0.358 0.173 0.857 0.286 CB 1.269 Z: 7 8.364 1.805 0.460 0.510 1.000 0.667 CB 1.282 Z: 7 7.685 1.701 0.859 0.423 0.833 0.667 CB 1.289 Z: 10 5.199 1.682 0.324 0.622 0.778 0.667 CB 0.892 10 residues pruned to eliminate duplicates Z: 8 8.004 1.727 0.625 0.781 0.857 0.714 CB 0.981 8 residues pruned to eliminate duplicates Z: 7 13.351 2.131 0.238 0.838 1.000 1.000 CA 1.545 Z: 8 7.530 1.655 0.314 0.749 0.857 0.429 N 1.224 8 residues pruned to eliminate duplicates Z: 11 10.672 1.827 0.807 0.713 0.800 0.200 CB 1.054 11 residues pruned to eliminate duplicates Z: 12 6.531 1.824 0.357 0.515 0.727 0.455 CB 1.078 Z: 12 15.978 1.801 0.658 0.809 1.000 0.545 CB 1.232 15 residues pruned to eliminate duplicates Z: 6 3.469 1.670 0.105 0.458 0.600 0.600 CB 1.463 Z: 8 3.140 1.646 0.389 0.213 0.571 0.286 CB 1.274 Z: 6 6.989 1.734 0.678 0.753 0.800 0.400 C 1.072 6 residues pruned to eliminate duplicates Z: 6 7.103 1.811 0.224 0.605 1.000 1.000 CB 1.297 10 residues pruned to eliminate duplicates Z: 13 9.921 1.816 0.414 0.738 0.917 0.750 CB 0.982 6 residues pruned to eliminate duplicates Z: 6 2.740 1.726 -0.026 0.602 0.600 0.600 CB 1.104 Z: 6 11.242 2.069 0.630 0.798 0.800 0.800 N 1.435 Z: 13 7.302 2.013 0.370 0.315 0.667 0.250 CB 1.406 12 residues pruned to eliminate duplicates Z: 11 9.920 1.906 0.483 0.579 0.800 0.600 CB 1.286 11 residues pruned to eliminate duplicates 7 1.439 1.566 0.200 0.328 0.333 0.167 CB 1.133 ? Z: 6 3.402 1.340 0.193 0.599 1.000 0.800 CB 0.866 Z: 10 4.348 1.755 0.607 0.283 0.778 0.667 CB 0.844 Z: 6 2.423 1.353 0.182 0.556 0.800 0.600 CB 0.802 Z: 8 8.513 1.804 0.808 0.814 0.714 0.714 CB 1.052 8 residues pruned to eliminate duplicates Z: 17 15.954 2.013 0.662 0.541 0.688 0.438 CB 1.665 17 residues pruned to eliminate duplicates Z: 9 4.163 1.547 0.167 0.313 0.875 0.250 CB 1.146 Z: 9 7.641 1.620 0.343 0.743 0.875 0.625 CB 1.141 Z: 9 5.823 1.708 0.707 0.527 0.875 0.500 CB 0.786 Z: 10 2.880 1.352 0.687 0.233 0.778 0.333 CB 0.738 Z: 11 10.111 2.196 -0.178 0.760 0.900 0.700 CB 1.562 11 residues pruned to eliminate duplicates Z: 6 2.023 1.479 0.134 0.380 0.600 0.400 CB 1.021 6 residues pruned to eliminate duplicates Z: 11 9.841 2.200 -0.092 0.755 0.800 0.700 CB 1.551 11 residues pruned to eliminate duplicates Z: 18 10.556 1.736 0.343 0.470 0.882 0.353 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 7.111 1.539 0.426 0.685 0.857 0.714 CB 1.205 8 residues pruned to eliminate duplicates Z: 6 4.634 1.540 0.204 0.818 1.000 0.800 CB 0.847 8 1.355 1.605 0.589 0.292 0.571 0.571 CB 0.444 ? Z: 11 5.439 1.586 0.285 0.459 0.800 0.400 N 1.100 11 residues pruned to eliminate duplicates 6 1.647 0.967 0.243 0.805 0.800 0.600 CA 0.587 ? Z: 6 4.353 1.691 0.760 0.246 0.800 0.400 N 1.096 Z: 12 10.767 2.121 0.273 0.450 0.818 0.545 CB 1.546 12 residues pruned to eliminate duplicates Z: 7 2.618 1.294 0.278 0.268 0.833 0.333 CB 1.009 Z: 10 8.628 1.858 0.457 0.649 0.889 0.556 N 1.040 10 residues pruned to eliminate duplicates Z: 7 4.197 1.651 0.324 0.550 0.667 0.500 CB 1.120 Z: 7 2.321 1.443 0.219 0.401 0.667 0.333 N 0.896 Z: 6 4.832 1.903 0.588 0.364 0.800 0.400 CB 1.035 Z: 8 3.812 1.458 0.103 0.370 1.000 0.571 N 1.031 Z: 6 7.804 1.372 0.779 0.788 1.000 1.000 CB 1.110 Z: 13 8.693 1.895 0.648 0.697 0.750 0.167 CB 0.896 Z: 6 3.598 1.827 0.079 0.611 1.000 1.000 CB 0.735 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.342 1.659 0.365 0.383 0.800 0.400 CB 0.935 Z: 8 5.087 1.437 0.627 0.642 0.714 0.143 N 1.008 8 residues pruned to eliminate duplicates Z: 8 7.234 1.614 0.189 0.639 1.000 0.714 N 1.252 8 residues pruned to eliminate duplicates Z: 7 6.239 1.633 0.241 0.770 0.833 0.500 N 1.188 6 residues pruned to eliminate duplicates Z: 7 8.462 1.644 0.312 0.824 1.000 0.667 N 1.209 7 residues pruned to eliminate duplicates Z: 7 8.325 1.866 0.151 0.779 1.000 0.833 N 1.237 8 residues pruned to eliminate duplicates Z: 8 9.878 1.614 0.429 0.724 1.000 0.571 N 1.322 7 residues pruned to eliminate duplicates Z: 7 9.316 1.832 0.221 0.829 1.000 0.833 N 1.279 7 residues pruned to eliminate duplicates Z: 9 5.907 1.553 0.481 0.642 0.750 0.625 CB 1.060 9 residues pruned to eliminate duplicates Z: 9 2.733 1.606 0.444 0.273 0.750 0.250 CB 0.718 Z: 6 2.506 1.602 0.040 0.189 0.800 0.400 CA 1.221 6 residues pruned to eliminate duplicates Z: 10 6.374 1.593 0.221 0.339 1.000 0.333 CB 1.301 9 residues pruned to eliminate duplicates Z: 6 2.781 1.475 0.186 0.230 1.000 0.400 O 0.973 Z: 11 9.854 1.983 0.302 0.693 1.000 0.600 CB 1.012 12 residues pruned to eliminate duplicates Z: 10 15.553 2.040 0.627 0.708 1.000 0.556 CB 1.294 16 residues pruned to eliminate duplicates Z: 11 12.408 1.974 0.653 0.672 0.900 0.600 CB 1.140 10 residues pruned to eliminate duplicates Z: 10 15.537 2.059 0.565 0.762 1.000 0.556 CB 1.274 10 residues pruned to eliminate duplicates Z: 10 12.776 2.183 0.605 0.528 0.778 0.556 CA 1.521 10 residues pruned to eliminate duplicates Z: 9 3.351 2.144 0.293 0.347 0.375 0.375 CB 1.346 9 residues pruned to eliminate duplicates Z: 9 4.793 1.986 0.231 0.429 0.625 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 7 7.759 2.038 0.454 0.534 0.833 0.667 CB 1.240 7 residues pruned to eliminate duplicates Z: 6 8.085 1.844 0.647 0.524 1.000 0.600 CB 1.162 7 residues pruned to eliminate duplicates Z: 6 12.849 2.409 0.372 0.513 1.000 0.600 CB 1.716 7 residues pruned to eliminate duplicates Z: 6 12.022 2.300 0.557 0.396 1.000 0.600 CB 1.676 6 residues pruned to eliminate duplicates Z: 6 7.405 1.754 0.625 0.568 0.800 0.600 CA 1.360 6 residues pruned to eliminate duplicates Z: 7 8.762 2.113 0.291 0.534 0.833 0.500 CA 1.522 7 residues pruned to eliminate duplicates Z: 10 9.433 1.980 0.681 0.512 0.667 0.222 N 1.400 9 residues pruned to eliminate duplicates Z: 13 23.087 1.996 0.983 0.896 0.833 0.750 CB 1.447 14 residues pruned to eliminate duplicates Z: 9 22.487 2.075 0.998 0.862 0.875 0.750 CB 1.610 9 residues pruned to eliminate duplicates Z: 10 20.374 2.047 0.841 0.822 0.889 0.556 N 1.533 10 residues pruned to eliminate duplicates Z: 11 29.825 2.096 1.163 0.873 0.900 0.500 N 1.683 13 residues pruned to eliminate duplicates Z: 10 19.198 2.127 0.618 0.780 1.000 0.778 CB 1.452 10 residues pruned to eliminate duplicates Z: 11 14.975 2.019 0.457 0.657 0.900 0.800 CB 1.546 11 residues pruned to eliminate duplicates Z: 13 27.077 2.147 0.702 0.815 0.917 0.667 CB 1.774 11 residues pruned to eliminate duplicates Z: 8 19.627 2.187 0.514 0.791 1.000 0.571 CB 1.735 8 residues pruned to eliminate duplicates Z: 13 14.678 2.087 0.569 0.682 0.750 0.250 CB 1.459 13 residues pruned to eliminate duplicates Z: 10 18.556 2.105 0.706 0.704 0.889 0.667 CB 1.610 10 residues pruned to eliminate duplicates Z: 6 3.155 1.504 0.181 0.508 0.800 0.600 N 0.985 6 residues pruned to eliminate duplicates Z: 11 10.969 1.839 0.341 0.791 0.900 0.600 CB 1.210 19 residues pruned to eliminate duplicates Z: 10 6.191 1.821 0.523 0.705 0.667 0.556 CB 0.927 10 residues pruned to eliminate duplicates Z: 10 11.546 1.825 0.422 0.747 1.000 0.444 CB 1.189 11 residues pruned to eliminate duplicates Z: 10 12.244 1.872 0.692 0.789 0.889 0.556 CB 1.124 10 residues pruned to eliminate duplicates Z: 7 10.043 1.930 0.448 0.799 1.000 0.667 CB 1.130 7 residues pruned to eliminate duplicates Z: 9 10.978 1.884 0.467 0.643 1.000 0.500 CB 1.228 9 residues pruned to eliminate duplicates Z: 10 9.889 1.920 0.635 0.655 0.778 0.667 CB 1.169 10 residues pruned to eliminate duplicates Z: 8 7.040 1.754 0.747 0.620 0.857 0.429 CB 0.905 8 residues pruned to eliminate duplicates Z: 10 13.428 2.060 0.572 0.417 1.000 0.556 CB 1.507 Z: 7 9.810 2.072 0.283 0.827 0.833 0.500 CB 1.362 7 residues pruned to eliminate duplicates Z: 9 18.656 2.398 0.608 0.726 0.875 0.625 CB 1.594 10 residues pruned to eliminate duplicates Z: 9 24.315 2.364 1.023 0.708 0.875 0.375 CB 1.700 25 residues pruned to eliminate duplicates Z: 10 20.821 2.199 0.849 0.689 0.889 0.556 CB 1.614 10 residues pruned to eliminate duplicates Z: 9 13.271 2.327 0.844 0.580 0.750 0.375 CB 1.350 9 residues pruned to eliminate duplicates Z: 16 7.032 2.050 0.769 0.204 0.533 0.200 CB 1.334 6 residues pruned to eliminate duplicates Z: 7 7.715 1.811 0.049 0.728 1.000 0.500 N 1.350 7 residues pruned to eliminate duplicates Z: 8 8.220 2.202 0.080 0.605 0.714 0.286 N 1.655 8 residues pruned to eliminate duplicates Z: 11 7.852 2.071 0.111 0.589 0.600 0.200 N 1.651 11 residues pruned to eliminate duplicates Z: 8 8.160 2.212 0.469 0.514 0.571 0.286 N 1.638 8 residues pruned to eliminate duplicates Z: 13 18.734 2.214 0.235 0.700 0.917 0.250 N 1.798 25 residues pruned to eliminate duplicates Z: 14 13.001 2.073 0.183 0.740 0.769 0.538 N 1.541 14 residues pruned to eliminate duplicates Z: 13 10.211 2.126 0.176 0.498 0.750 0.167 N 1.575 13 residues pruned to eliminate duplicates Z: 13 7.986 2.133 0.215 0.559 0.583 0.333 N 1.440 13 residues pruned to eliminate duplicates Z: 13 11.433 2.129 0.044 0.514 1.000 0.417 N 1.465 13 residues pruned to eliminate duplicates Z: 6 7.153 2.091 0.264 0.711 0.800 0.600 N 1.249 6 residues pruned to eliminate duplicates Z: 13 14.908 2.214 0.046 0.755 0.917 0.417 N 1.616 13 residues pruned to eliminate duplicates Z: 13 17.037 2.298 0.103 0.770 0.917 0.500 N 1.667 13 residues pruned to eliminate duplicates Z: 12 10.472 1.965 0.020 0.585 0.909 0.455 CB 1.597 12 residues pruned to eliminate duplicates Z: 12 12.893 2.012 0.401 0.513 0.909 0.545 N 1.497 12 residues pruned to eliminate duplicates Z: 16 9.703 1.747 0.273 0.439 0.867 0.400 CB 1.383 16 residues pruned to eliminate duplicates Z: 13 9.000 1.879 0.466 0.421 0.750 0.333 CB 1.365 13 residues pruned to eliminate duplicates Z: 13 10.073 1.947 0.208 0.471 0.917 0.333 CB 1.390 13 residues pruned to eliminate duplicates Z: 11 8.641 1.889 0.348 0.572 0.800 0.200 N 1.252 11 residues pruned to eliminate duplicates Z: 9 9.166 1.971 0.704 0.595 0.625 0.250 N 1.410 9 residues pruned to eliminate duplicates Z: 9 7.963 1.942 0.515 0.764 0.750 0.500 N 1.009 9 residues pruned to eliminate duplicates Z: 10 19.076 1.947 1.066 0.671 1.000 0.444 CB 1.350 10 residues pruned to eliminate duplicates Z: 14 16.487 1.977 0.752 0.622 0.846 0.308 CB 1.391 14 residues pruned to eliminate duplicates Z: 14 14.962 2.026 0.448 0.683 0.846 0.385 CB 1.413 14 residues pruned to eliminate duplicates Z: 14 13.272 2.051 0.370 0.641 0.846 0.462 CB 1.357 14 residues pruned to eliminate duplicates Z: 10 6.855 1.935 0.860 0.356 0.778 0.444 CB 0.953 10 residues pruned to eliminate duplicates Z: 12 15.099 1.877 0.889 0.602 0.818 0.455 CB 1.425 12 residues pruned to eliminate duplicates Z: 16 16.577 1.888 0.735 0.701 0.933 0.400 CB 1.165 16 residues pruned to eliminate duplicates Z: 7 2.296 1.688 0.710 0.083 0.667 0.500 CB 0.835 Z: 9 5.710 1.624 0.686 0.646 0.750 0.500 CB 0.858 6 residues pruned to eliminate duplicates Z: 6 3.892 1.961 0.387 0.646 0.800 0.200 CB 0.698 8 residues pruned to eliminate duplicates Z: 6 2.455 1.811 0.349 0.559 0.600 0.600 CB 0.707 6 residues pruned to eliminate duplicates Z: 7 3.199 2.035 -0.079 0.496 0.833 0.667 CB 0.840 7 residues pruned to eliminate duplicates Z: 7 4.210 1.930 0.352 0.477 0.833 0.500 CB 0.809 7 residues pruned to eliminate duplicates Z: 9 3.625 1.837 0.198 0.433 0.875 0.250 CB 0.713 9 residues pruned to eliminate duplicates Z: 6 7.980 1.944 0.530 0.556 0.800 0.400 CB 1.420 8 residues pruned to eliminate duplicates Z: 7 5.406 2.041 -0.145 0.620 1.000 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 5.517 2.401 -0.002 0.420 0.800 0.600 N 1.399 6 residues pruned to eliminate duplicates Z: 8 6.191 2.134 0.296 0.293 1.000 0.429 CB 1.067 8 residues pruned to eliminate duplicates Z: 14 12.511 2.048 0.316 0.482 1.000 0.462 CB 1.311 14 residues pruned to eliminate duplicates Z: 12 15.876 2.195 0.471 0.500 0.909 0.455 CB 1.631 12 residues pruned to eliminate duplicates Z: 16 12.695 2.050 0.271 0.496 0.867 0.600 CB 1.458 16 residues pruned to eliminate duplicates Z: 10 21.132 2.288 0.398 0.780 0.889 0.667 CA 1.936 10 residues pruned to eliminate duplicates Z: 15 15.195 2.193 0.610 0.537 0.714 0.500 CB 1.552 10 residues pruned to eliminate duplicates Z: 15 11.347 2.009 0.172 0.643 0.786 0.571 CB 1.435 15 residues pruned to eliminate duplicates Z: 16 8.292 1.975 0.427 0.389 0.733 0.133 N 1.165 16 residues pruned to eliminate duplicates Z: 17 6.464 2.039 0.200 0.274 0.562 0.188 N 1.517 15 residues pruned to eliminate duplicates Z: 9 7.776 2.104 0.118 0.528 0.875 0.375 CB 1.299 15 residues pruned to eliminate duplicates Z: 7 12.936 2.106 0.617 0.753 0.833 0.667 CB 1.485 7 residues pruned to eliminate duplicates Z: 11 15.047 1.853 0.320 0.723 1.000 0.600 CA 1.591 10 residues pruned to eliminate duplicates Z: 10 11.606 1.820 0.510 0.682 0.778 0.778 O 1.530 10 residues pruned to eliminate duplicates Z: 7 18.167 2.227 0.700 0.684 1.000 0.667 CB 1.654 7 residues pruned to eliminate duplicates Z: 8 11.346 2.013 0.739 0.607 0.857 0.429 CB 1.292 8 residues pruned to eliminate duplicates 7 1.993 1.703 0.614 0.412 0.500 0.167 CB 0.649 ? Z: 7 3.017 1.788 0.714 0.470 0.667 0.500 CB 0.622 Z: 6 5.096 1.987 -0.148 0.653 0.800 0.600 CB 1.459 6 residues pruned to eliminate duplicates Z: 7 5.912 2.173 0.039 0.491 0.667 0.667 CB 1.618 7 residues pruned to eliminate duplicates Z: 10 4.900 1.874 0.211 0.360 0.556 0.333 CB 1.507 10 residues pruned to eliminate duplicates Z: 11 5.971 2.108 -0.035 0.283 0.800 0.400 CB 1.481 5 residues pruned to eliminate duplicates Z: 7 9.566 1.954 0.528 0.742 1.000 0.833 CB 1.053 7 residues pruned to eliminate duplicates Z: 9 13.070 1.796 0.643 0.775 1.000 0.500 CB 1.228 9 residues pruned to eliminate duplicates Z: 9 10.639 1.754 0.492 0.794 1.000 0.750 CB 1.110 9 residues pruned to eliminate duplicates Z: 7 3.766 1.847 0.533 0.214 0.667 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 15 25.686 2.199 0.789 0.774 0.857 0.643 CB 1.598 15 residues pruned to eliminate duplicates Z: 11 19.530 2.206 0.427 0.773 0.900 0.500 CB 1.713 11 residues pruned to eliminate duplicates Z: 16 21.142 2.192 0.418 0.612 0.867 0.600 CA 1.823 16 residues pruned to eliminate duplicates Z: 15 27.481 2.259 0.546 0.655 0.929 0.500 CB 1.960 15 residues pruned to eliminate duplicates Z: 17 28.965 2.109 0.722 0.807 0.938 0.312 CB 1.628 18 residues pruned to eliminate duplicates Z: 17 26.273 2.206 0.568 0.828 0.875 0.562 CB 1.634 17 residues pruned to eliminate duplicates Z: 15 25.538 2.268 0.724 0.706 0.786 0.500 N 1.843 15 residues pruned to eliminate duplicates Z: 13 22.655 2.293 0.550 0.816 0.833 0.333 CB 1.678 13 residues pruned to eliminate duplicates Z: 15 23.915 2.224 0.622 0.751 0.857 0.571 CB 1.653 15 residues pruned to eliminate duplicates Z: 18 16.626 2.004 0.518 0.652 0.882 0.353 CB 1.304 18 residues pruned to eliminate duplicates Z: 16 14.135 2.012 0.539 0.617 0.800 0.333 CB 1.319 16 residues pruned to eliminate duplicates Z: 19 14.540 1.980 0.527 0.490 0.889 0.389 CB 1.288 19 residues pruned to eliminate duplicates Z: 13 11.012 2.023 0.255 0.560 0.833 0.583 N 1.417 13 residues pruned to eliminate duplicates Z: 15 13.864 2.069 0.336 0.618 0.857 0.571 CB 1.399 15 residues pruned to eliminate duplicates Z: 19 19.233 2.092 0.550 0.609 0.833 0.389 CB 1.513 19 residues pruned to eliminate duplicates Z: 16 13.814 1.881 0.781 0.738 0.800 0.467 CB 1.075 16 residues pruned to eliminate duplicates Z: 17 11.879 1.918 0.273 0.460 0.875 0.750 CB 1.448 17 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 7 E: 7 F: 9 G: 10 H: 12 I: 8 J: 13 K: 10 L: 10 M: 13 N: 21 O: 6 P: 21 Q: 9 R: 17 CC for partial structure against native data = 13.92 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.709, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.832, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.873, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.851, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.836, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.823, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.814, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.798, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2072 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 425 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.858 2.262 0.860 0.688 0.778 0.444 CB 1.445 B: 7 10.451 1.761 1.156 0.463 0.833 0.500 CA 1.400 C: 14 11.266 2.157 0.118 0.709 0.769 0.692 CB 1.394 D: 10 13.773 2.069 0.471 0.747 0.889 0.556 CB 1.361 10 residues pruned to eliminate duplicates E: 6 4.626 2.031 0.063 0.698 1.000 0.800 CB 0.800 F: 7 15.476 2.084 0.685 0.786 1.000 0.333 CB 1.400 G: 7 9.460 2.015 0.579 0.712 1.000 0.667 CB 1.001 H: 8 16.196 2.053 0.749 0.882 0.857 0.571 CB 1.440 8 residues pruned to eliminate duplicates I: 11 15.632 2.020 0.534 0.745 1.000 0.700 CB 1.281 7 residues pruned to eliminate duplicates J: 10 18.163 2.229 0.615 0.780 1.000 0.667 CB 1.314 11 residues pruned to eliminate duplicates K: 6 7.957 1.782 0.451 0.609 1.000 0.600 CA 1.241 6 residues pruned to eliminate duplicates L: 17 20.048 2.047 0.541 0.790 0.812 0.625 CB 1.515 M: 6 5.421 1.569 0.749 0.819 0.600 0.400 CA 1.116 6 residues pruned to eliminate duplicates N: 14 8.766 2.008 0.498 0.387 0.769 0.308 CB 1.185 O: 11 22.760 2.329 0.943 0.872 0.700 0.600 CB 1.655 12 residues pruned to eliminate duplicates P: 6 8.484 1.819 0.289 0.652 1.000 0.800 CB 1.406 Q: 6 7.889 2.261 -0.079 0.781 1.000 0.400 CB 1.323 R: 13 12.896 2.196 0.349 0.780 0.750 0.583 CB 1.309 13 residues pruned to eliminate duplicates S: 16 15.055 2.084 0.399 0.761 0.800 0.533 CB 1.321 16 residues pruned to eliminate duplicates T: 16 33.053 2.212 0.814 0.818 0.933 0.733 CB 1.730 16 residues pruned to eliminate duplicates U: 16 17.878 2.140 0.538 0.770 0.800 0.400 CB 1.380 16 residues pruned to eliminate duplicates V: 11 7.221 1.874 0.016 0.561 0.700 0.500 N 1.614 9 residues pruned to eliminate duplicates W: 7 5.516 2.121 0.312 0.689 0.667 0.500 CB 1.020 7 residues pruned to eliminate duplicates X: 9 11.587 2.226 0.657 0.670 0.750 0.500 CB 1.266 9 residues pruned to eliminate duplicates Y: 7 3.571 1.751 0.456 0.240 0.667 0.167 CB 1.159 Z: 15 18.355 2.007 0.802 0.715 0.714 0.571 CB 1.564 15 residues pruned to eliminate duplicates Z: 8 5.955 2.171 0.215 0.465 0.714 0.429 CB 1.238 8 residues pruned to eliminate duplicates Z: 10 11.232 2.130 0.123 0.790 0.667 0.556 N 1.820 10 residues pruned to eliminate duplicates Z: 10 3.619 1.863 0.168 0.355 0.778 0.333 CB 0.834 10 residues pruned to eliminate duplicates Z: 11 18.188 2.027 0.927 0.747 0.900 0.400 CB 1.312 11 residues pruned to eliminate duplicates Z: 10 5.409 1.901 0.013 0.367 0.889 0.333 CB 1.216 10 residues pruned to eliminate duplicates Z: 6 3.115 1.676 0.035 0.375 0.800 0.400 O 1.147 Z: 6 5.928 1.688 0.424 0.585 1.000 0.800 O 1.017 6 residues pruned to eliminate duplicates Z: 7 4.729 1.854 -0.154 0.825 0.833 0.833 CB 1.114 Z: 13 8.980 2.163 0.434 0.321 0.833 0.500 CB 1.222 22 residues pruned to eliminate duplicates Z: 12 6.675 1.794 0.340 0.625 0.727 0.273 CB 1.023 Z: 8 16.017 2.301 0.367 0.820 0.857 0.714 CB 1.700 7 residues pruned to eliminate duplicates Z: 9 7.350 1.929 0.560 0.524 0.875 0.500 CB 0.964 9 residues pruned to eliminate duplicates Z: 6 2.677 1.754 -0.088 0.517 0.800 0.400 CB 0.920 Z: 8 14.545 2.034 1.000 0.769 0.857 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 10 9.023 1.755 0.324 0.761 0.889 0.556 CB 1.154 Z: 7 4.114 1.566 0.282 0.363 0.833 0.333 N 1.163 Z: 6 5.784 1.750 0.889 0.537 1.000 0.400 CB 0.755 Z: 7 3.686 1.755 -0.078 0.296 0.833 0.333 N 1.403 Z: 7 7.896 1.830 0.629 0.516 0.667 0.500 C 1.597 Z: 9 12.981 2.111 0.510 0.671 0.875 0.500 N 1.405 6 residues pruned to eliminate duplicates Z: 9 7.789 2.066 0.046 0.531 0.750 0.500 CB 1.647 9 residues pruned to eliminate duplicates Z: 9 13.078 1.918 0.360 0.728 1.000 0.500 CB 1.444 10 residues pruned to eliminate duplicates Z: 9 17.770 2.203 0.904 0.774 0.875 0.625 CA 1.344 9 residues pruned to eliminate duplicates Z: 7 4.839 1.739 0.531 0.411 0.833 0.667 CB 0.977 Z: 7 4.135 1.904 0.221 0.298 0.667 0.167 CB 1.366 Z: 8 9.786 1.913 0.325 0.670 0.857 0.571 N 1.456 Z: 13 15.865 2.118 0.158 0.761 1.000 0.667 CB 1.482 16 residues pruned to eliminate duplicates Z: 6 3.724 1.704 0.983 0.544 0.600 0.400 CB 0.787 Z: 6 4.905 1.768 0.621 0.682 0.800 0.600 CB 0.809 Z: 13 9.464 1.872 0.628 0.687 0.750 0.667 CB 1.006 9 residues pruned to eliminate duplicates Z: 11 13.311 1.794 1.221 0.838 0.900 0.600 CB 0.877 12 residues pruned to eliminate duplicates Z: 8 16.027 2.104 0.478 0.866 1.000 0.714 CB 1.425 8 residues pruned to eliminate duplicates Z: 9 8.794 1.896 0.333 0.428 0.875 0.500 N 1.514 Z: 12 6.345 1.558 0.731 0.608 0.818 0.455 CB 0.783 12 residues pruned to eliminate duplicates Z: 7 2.124 1.517 -0.295 0.547 1.000 0.667 CB 0.774 6 1.886 1.485 0.275 0.296 0.600 0.600 CA 0.931 ? Z: 7 11.741 2.320 0.595 0.736 1.000 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 7 2.948 1.344 1.012 0.387 0.500 0.333 N 1.004 Z: 11 11.032 1.977 0.539 0.452 0.800 0.500 N 1.507 Z: 8 12.072 1.996 0.547 0.655 0.857 0.714 CA 1.493 8 residues pruned to eliminate duplicates Z: 8 3.573 1.416 0.132 0.615 0.857 0.857 CB 0.882 Z: 6 4.626 1.778 0.319 0.534 0.600 0.600 CB 1.422 Z: 9 11.633 2.044 0.422 0.779 0.875 0.875 CB 1.265 9 residues pruned to eliminate duplicates Z: 8 8.792 1.861 0.012 0.692 1.000 0.571 CA 1.481 8 residues pruned to eliminate duplicates Z: 7 4.061 1.506 0.599 0.250 0.833 0.500 CB 1.102 Z: 8 10.147 1.780 0.188 0.737 1.000 0.571 N 1.466 Z: 6 4.953 1.784 0.274 0.453 0.800 0.600 N 1.279 Z: 7 3.122 1.372 0.230 0.536 0.833 0.500 CB 0.876 Z: 9 4.516 1.877 0.238 0.200 0.750 0.500 CB 1.309 Z: 9 11.006 2.235 0.497 0.703 1.000 0.750 CB 0.967 9 residues pruned to eliminate duplicates Z: 8 5.040 2.051 0.330 0.448 0.714 0.429 CB 1.031 8 residues pruned to eliminate duplicates Z: 7 3.364 1.465 0.784 0.320 0.667 0.500 CB 0.962 Z: 6 6.398 1.696 0.213 0.550 1.000 0.600 O 1.325 5 residues pruned to eliminate duplicates Z: 11 5.089 1.762 0.356 0.679 0.800 0.600 CB 0.714 11 residues pruned to eliminate duplicates Z: 9 9.072 1.773 0.297 0.635 0.875 0.500 N 1.405 8 residues pruned to eliminate duplicates Z: 6 8.382 1.981 0.287 0.701 1.000 0.600 CB 1.224 Z: 7 6.859 2.131 0.417 0.795 0.667 0.500 CB 1.074 7 residues pruned to eliminate duplicates Z: 9 7.952 1.823 0.545 0.393 1.000 0.500 CB 1.118 8 residues pruned to eliminate duplicates Z: 7 6.879 1.833 0.224 0.472 1.000 0.500 CB 1.288 13 residues pruned to eliminate duplicates Z: 10 9.274 2.002 0.561 0.716 0.889 0.444 CB 0.915 10 residues pruned to eliminate duplicates Z: 6 2.777 1.902 0.282 0.472 1.000 0.800 CB 0.524 Z: 10 4.335 1.744 0.131 0.424 0.778 0.444 CB 1.020 Z: 8 4.255 1.683 -0.064 0.481 1.000 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 2.536 1.584 0.535 0.327 0.800 0.400 CB 0.705 Z: 8 7.740 1.922 1.008 0.373 0.714 0.571 N 1.215 5 residues pruned to eliminate duplicates Z: 8 3.930 1.380 0.589 0.341 0.714 0.429 C 1.128 6 1.262 1.230 -0.218 0.667 0.800 0.600 CB 0.629 ? Z: 10 8.735 1.939 0.274 0.759 0.778 0.778 CB 1.204 10 residues pruned to eliminate duplicates Z: 6 4.226 1.748 0.125 0.769 0.600 0.400 CB 1.263 6 residues pruned to eliminate duplicates Z: 8 2.900 1.357 0.407 0.625 0.714 0.571 N 0.714 8 residues pruned to eliminate duplicates Z: 11 6.995 1.974 0.383 0.285 0.800 0.400 CB 1.289 Z: 6 3.260 1.586 0.215 0.570 0.800 0.200 CB 0.884 Z: 9 8.025 1.767 0.168 0.698 0.875 0.250 O 1.312 Z: 6 3.554 1.944 -0.051 0.291 1.000 0.400 CB 1.089 Z: 6 2.405 1.413 0.636 0.323 0.600 0.400 CB 0.942 Z: 11 9.289 2.294 0.125 0.478 0.900 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 8 4.540 1.732 0.088 0.560 0.857 0.286 O 1.002 Z: 7 2.635 1.741 -0.139 0.503 1.000 0.500 CB 0.716 Z: 8 3.709 1.499 0.260 0.349 0.714 0.429 CB 1.225 Z: 7 4.735 1.716 0.620 0.368 0.667 0.500 CA 1.202 Z: 6 2.894 1.382 0.161 0.295 0.800 0.400 N 1.267 Z: 11 9.073 1.863 0.255 0.530 0.900 0.200 CB 1.324 13 residues pruned to eliminate duplicates Z: 8 5.135 1.527 0.213 0.535 0.857 0.429 N 1.181 Z: 10 3.657 1.498 0.465 0.227 0.667 0.333 O 1.146 Z: 7 6.445 1.805 0.275 0.585 0.833 0.333 N 1.265 7 residues pruned to eliminate duplicates Z: 7 3.163 1.464 0.425 0.305 0.667 0.500 O 1.153 Z: 7 3.283 1.999 0.038 0.580 0.833 0.500 CB 0.718 Z: 10 6.158 1.671 0.041 0.598 0.889 0.556 O 1.208 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.228 1.389 -0.074 0.409 0.833 0.333 CB 0.934 7 residues pruned to eliminate duplicates Z: 7 5.018 1.614 0.221 0.252 1.000 0.500 N 1.383 7 residues pruned to eliminate duplicates Z: 7 9.431 2.056 0.196 0.580 0.833 0.833 N 1.740 7 residues pruned to eliminate duplicates Z: 8 8.204 1.824 0.099 0.679 1.000 0.429 N 1.311 8 residues pruned to eliminate duplicates Z: 8 5.496 1.807 0.022 0.533 0.857 0.571 N 1.270 8 residues pruned to eliminate duplicates Z: 8 6.306 1.826 0.118 0.591 0.857 0.714 N 1.249 8 residues pruned to eliminate duplicates Z: 7 8.032 1.973 0.054 0.633 0.833 0.667 O 1.670 7 residues pruned to eliminate duplicates Z: 9 8.731 1.791 0.166 0.645 1.000 0.625 N 1.291 8 residues pruned to eliminate duplicates Z: 8 11.792 1.976 0.225 0.695 1.000 0.571 N 1.541 9 residues pruned to eliminate duplicates Z: 6 7.825 1.647 0.685 0.638 1.000 0.600 CB 1.108 7 residues pruned to eliminate duplicates Z: 7 3.554 1.768 0.131 0.243 0.833 0.333 CB 1.171 7 residues pruned to eliminate duplicates Z: 10 7.264 1.922 0.383 0.207 1.000 0.111 CB 1.289 6 residues pruned to eliminate duplicates Z: 10 6.600 1.668 0.318 0.400 0.889 0.444 CA 1.251 9 residues pruned to eliminate duplicates Z: 6 5.613 1.763 0.226 0.456 1.000 0.200 CB 1.215 6 residues pruned to eliminate duplicates Z: 12 16.641 2.005 0.760 0.675 1.000 0.455 CB 1.211 11 residues pruned to eliminate duplicates Z: 12 16.293 1.932 0.713 0.682 1.000 0.545 CB 1.256 11 residues pruned to eliminate duplicates Z: 10 11.837 2.012 0.371 0.756 1.000 0.778 CB 1.139 10 residues pruned to eliminate duplicates Z: 11 15.793 2.073 0.669 0.614 0.900 0.700 CB 1.439 11 residues pruned to eliminate duplicates Z: 12 12.618 1.977 0.471 0.599 0.909 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 13 13.251 1.947 0.701 0.464 0.917 0.667 CB 1.308 13 residues pruned to eliminate duplicates Z: 6 9.376 2.046 0.572 0.519 1.000 0.600 CB 1.279 5 residues pruned to eliminate duplicates Z: 9 15.506 1.887 1.037 0.589 1.000 0.375 CB 1.310 9 residues pruned to eliminate duplicates Z: 8 12.232 2.371 0.405 0.623 0.857 0.571 CB 1.442 6 residues pruned to eliminate duplicates Z: 7 8.581 2.102 0.649 0.455 0.667 0.333 CB 1.587 7 residues pruned to eliminate duplicates Z: 9 6.923 2.115 0.164 0.389 0.875 0.375 CB 1.279 9 residues pruned to eliminate duplicates Z: 10 6.240 2.044 0.170 0.440 0.778 0.333 CB 1.190 10 residues pruned to eliminate duplicates Z: 12 9.363 2.066 0.452 0.661 0.636 0.455 CB 1.274 12 residues pruned to eliminate duplicates Z: 7 7.401 2.007 0.524 0.536 0.833 0.167 CB 1.145 Z: 10 21.327 2.134 0.715 0.838 0.889 0.667 CB 1.633 13 residues pruned to eliminate duplicates Z: 10 21.861 2.123 0.726 0.827 0.889 0.667 CB 1.686 10 residues pruned to eliminate duplicates Z: 9 22.735 2.194 0.814 0.840 0.875 0.625 CB 1.722 9 residues pruned to eliminate duplicates Z: 7 18.850 2.144 0.732 0.844 1.000 0.833 CB 1.542 7 residues pruned to eliminate duplicates Z: 13 21.331 2.080 0.766 0.757 0.917 0.667 CB 1.455 13 residues pruned to eliminate duplicates Z: 15 17.635 1.965 0.519 0.692 0.929 0.500 CB 1.426 15 residues pruned to eliminate duplicates Z: 11 16.050 2.055 0.651 0.698 0.900 0.300 CB 1.387 11 residues pruned to eliminate duplicates Z: 10 24.740 2.174 0.988 0.852 0.889 0.556 CB 1.588 10 residues pruned to eliminate duplicates Z: 9 6.930 1.701 0.043 0.823 0.875 0.500 CB 1.193 13 residues pruned to eliminate duplicates Z: 9 8.199 1.745 0.095 0.874 1.000 0.875 CB 1.104 9 residues pruned to eliminate duplicates Z: 11 8.202 1.597 0.270 0.746 1.000 0.600 CB 1.026 11 residues pruned to eliminate duplicates Z: 10 8.781 1.855 0.122 0.783 1.000 0.556 CB 1.096 10 residues pruned to eliminate duplicates Z: 9 8.624 1.648 0.420 0.762 1.000 0.500 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 6.359 1.963 0.057 0.736 0.833 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 9 6.863 1.881 0.340 0.383 0.875 0.500 CB 1.245 9 residues pruned to eliminate duplicates Z: 10 9.139 1.726 0.647 0.535 1.000 0.333 CB 1.035 9 residues pruned to eliminate duplicates Z: 10 25.818 2.368 0.754 0.845 0.889 0.667 CB 1.733 11 residues pruned to eliminate duplicates Z: 10 18.735 2.424 0.652 0.808 0.667 0.333 CB 1.787 10 residues pruned to eliminate duplicates Z: 8 22.868 2.533 0.675 0.714 0.857 0.714 CA 1.957 8 residues pruned to eliminate duplicates Z: 9 19.941 2.447 0.804 0.703 0.750 0.625 CB 1.770 9 residues pruned to eliminate duplicates Z: 9 26.556 2.464 0.866 0.745 0.875 0.750 CB 1.875 9 residues pruned to eliminate duplicates Z: 9 20.054 2.461 0.517 0.733 0.875 0.500 CB 1.760 9 residues pruned to eliminate duplicates Z: 12 12.846 2.153 0.584 0.596 0.636 0.273 CB 1.629 12 residues pruned to eliminate duplicates Z: 8 11.927 2.415 0.351 0.528 0.857 0.286 CB 1.568 8 residues pruned to eliminate duplicates Z: 13 10.886 2.142 0.259 0.555 0.750 0.333 CB 1.474 9 residues pruned to eliminate duplicates Z: 7 11.189 2.315 0.183 0.623 0.833 0.500 N 1.783 8 residues pruned to eliminate duplicates Z: 14 12.771 2.069 0.059 0.793 0.923 0.692 CB 1.354 12 residues pruned to eliminate duplicates Z: 12 13.063 1.981 0.579 0.738 0.727 0.455 CB 1.397 12 residues pruned to eliminate duplicates Z: 9 12.272 2.273 0.069 0.759 0.750 0.125 N 1.892 14 residues pruned to eliminate duplicates Z: 14 15.274 2.148 0.211 0.742 0.923 0.462 CB 1.422 9 residues pruned to eliminate duplicates Z: 9 6.157 1.937 -0.014 0.644 0.875 0.250 O 1.138 9 residues pruned to eliminate duplicates Z: 11 13.229 2.224 0.118 0.706 0.900 0.400 N 1.551 11 residues pruned to eliminate duplicates Z: 6 7.582 1.950 -0.072 0.757 1.000 0.400 N 1.492 6 residues pruned to eliminate duplicates Z: 12 11.434 2.062 0.269 0.663 0.909 0.636 N 1.245 12 residues pruned to eliminate duplicates Z: 14 13.848 1.937 0.634 0.743 0.846 0.615 CB 1.154 14 residues pruned to eliminate duplicates Z: 14 17.792 1.923 0.812 0.837 0.923 0.615 CB 1.147 14 residues pruned to eliminate duplicates Z: 7 2.189 1.550 0.180 0.770 0.833 0.667 CB 0.462 7 residues pruned to eliminate duplicates Z: 10 6.118 1.922 0.165 0.587 0.667 0.333 N 1.257 10 residues pruned to eliminate duplicates Z: 9 7.619 1.881 0.308 0.451 0.750 0.250 CA 1.535 9 residues pruned to eliminate duplicates Z: 20 12.436 1.863 0.360 0.464 0.789 0.421 CB 1.480 20 residues pruned to eliminate duplicates Z: 12 15.066 2.042 0.429 0.660 0.909 0.545 CB 1.476 13 residues pruned to eliminate duplicates Z: 12 13.932 1.873 0.462 0.744 1.000 0.636 CB 1.233 12 residues pruned to eliminate duplicates Z: 12 15.305 1.980 0.665 0.802 0.909 0.455 CB 1.182 12 residues pruned to eliminate duplicates Z: 10 16.584 1.960 0.908 0.773 1.000 0.444 CB 1.162 10 residues pruned to eliminate duplicates Z: 12 17.918 1.932 1.183 0.708 1.000 0.545 CB 1.060 11 residues pruned to eliminate duplicates Z: 11 14.952 1.830 1.133 0.689 0.800 0.400 CB 1.274 11 residues pruned to eliminate duplicates Z: 13 15.594 1.752 0.746 0.667 1.000 0.250 CB 1.261 12 residues pruned to eliminate duplicates Z: 7 7.753 1.617 0.761 0.749 1.000 0.333 CB 0.890 Z: 7 5.941 1.613 0.321 0.722 1.000 0.500 CB 0.932 7 residues pruned to eliminate duplicates Z: 7 5.351 1.577 0.417 0.624 1.000 0.333 CB 0.870 7 residues pruned to eliminate duplicates Z: 6 12.286 2.502 0.397 0.415 1.000 0.600 CB 1.718 6 residues pruned to eliminate duplicates Z: 12 3.193 1.908 0.356 0.145 0.545 0.273 CB 1.058 12 residues pruned to eliminate duplicates Z: 12 6.369 2.065 0.381 0.191 0.727 0.364 CB 1.340 12 residues pruned to eliminate duplicates Z: 10 21.405 2.409 0.375 0.772 1.000 0.667 CB 1.693 14 residues pruned to eliminate duplicates Z: 12 20.338 2.167 0.570 0.792 0.909 0.818 CB 1.534 12 residues pruned to eliminate duplicates Z: 11 12.944 2.283 0.214 0.552 0.900 0.600 CB 1.560 11 residues pruned to eliminate duplicates Z: 12 25.421 2.320 0.524 0.795 0.909 0.727 CA 1.842 10 residues pruned to eliminate duplicates Z: 14 20.026 2.140 0.427 0.778 0.923 0.615 CB 1.542 14 residues pruned to eliminate duplicates Z: 18 16.407 2.077 0.507 0.520 0.824 0.529 CB 1.514 11 residues pruned to eliminate duplicates Z: 14 15.564 2.207 0.264 0.729 0.846 0.615 CB 1.489 14 residues pruned to eliminate duplicates Z: 20 22.857 2.221 0.433 0.623 0.895 0.526 CB 1.640 27 residues pruned to eliminate duplicates Z: 13 8.519 1.739 0.192 0.556 0.917 0.417 CB 1.226 13 residues pruned to eliminate duplicates Z: 11 11.032 2.140 0.542 0.414 0.800 0.200 CB 1.446 11 residues pruned to eliminate duplicates Z: 8 12.598 2.128 0.480 0.687 0.857 0.571 CB 1.486 8 residues pruned to eliminate duplicates Z: 10 13.431 1.818 0.429 0.805 0.889 0.556 CB 1.486 10 residues pruned to eliminate duplicates Z: 9 15.722 2.108 0.884 0.620 0.875 0.625 CB 1.429 9 residues pruned to eliminate duplicates Z: 9 11.436 2.065 0.327 0.658 0.750 0.625 CB 1.698 9 residues pruned to eliminate duplicates Z: 8 12.759 2.208 0.400 0.592 0.857 0.714 CB 1.667 8 residues pruned to eliminate duplicates Z: 12 5.421 1.801 0.772 0.313 0.636 0.273 CB 0.989 12 residues pruned to eliminate duplicates Z: 18 8.189 2.060 0.248 0.351 0.647 0.412 CB 1.403 18 residues pruned to eliminate duplicates Z: 6 5.053 2.320 0.100 0.369 0.600 0.600 CB 1.699 Z: 8 8.839 1.909 0.469 0.684 0.857 0.714 CB 1.174 6 residues pruned to eliminate duplicates Z: 7 8.215 2.060 0.358 0.759 0.833 0.667 CB 1.143 7 residues pruned to eliminate duplicates Z: 8 3.196 1.816 0.374 0.529 0.714 0.286 CB 0.659 8 residues pruned to eliminate duplicates Z: 10 7.872 1.781 0.687 0.392 0.889 0.333 CB 1.102 8 residues pruned to eliminate duplicates Z: 16 31.358 2.267 0.692 0.821 0.867 0.533 CB 1.845 16 residues pruned to eliminate duplicates Z: 10 7.370 2.048 0.093 0.393 0.889 0.444 CB 1.383 9 residues pruned to eliminate duplicates Z: 16 19.279 2.007 0.533 0.794 0.867 0.400 CB 1.442 14 residues pruned to eliminate duplicates Z: 7 9.586 2.061 0.207 0.733 0.833 0.500 CB 1.531 9 residues pruned to eliminate duplicates Z: 7 9.164 2.025 0.216 0.647 0.833 0.333 CA 1.589 7 residues pruned to eliminate duplicates Z: 14 13.682 2.105 0.497 0.485 0.692 0.308 CB 1.765 14 residues pruned to eliminate duplicates Z: 14 25.351 2.287 0.875 0.803 0.769 0.615 N 1.636 14 residues pruned to eliminate duplicates Z: 13 24.581 2.314 0.868 0.791 0.750 0.583 N 1.696 13 residues pruned to eliminate duplicates Z: 12 15.850 2.002 0.881 0.624 0.818 0.455 N 1.380 Z: 10 26.004 2.137 1.058 0.799 1.000 0.667 CB 1.518 22 residues pruned to eliminate duplicates Z: 15 20.354 2.167 0.793 0.679 0.786 0.643 N 1.512 25 residues pruned to eliminate duplicates Z: 10 7.989 1.942 0.569 0.433 0.889 0.444 CB 1.053 10 residues pruned to eliminate duplicates Z: 8 21.069 2.307 1.184 0.561 0.857 0.429 N 1.737 8 residues pruned to eliminate duplicates Z: 11 13.139 2.122 0.851 0.586 0.700 0.300 N 1.391 11 residues pruned to eliminate duplicates 184 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 8 E: 11 F: 13 G: 9 H: 14 I: 12 J: 10 K: 14 L: 21 M: 7 N: 22 O: 8 P: 16 CC for partial structure against native data = 11.95 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.694, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.827, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.866, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.847, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.835, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.823, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.813, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.798 for dens.mod. cycle 9 = 0.300, Contrast = 0.789, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2090 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 423 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 17.722 2.310 0.485 0.830 0.889 0.556 CB 1.456 B: 6 12.279 1.983 0.882 0.659 1.000 0.600 CA 1.269 C: 9 16.241 2.159 0.562 0.789 0.750 0.750 CB 1.760 9 residues pruned to eliminate duplicates D: 11 16.856 2.132 0.794 0.869 0.800 0.700 CB 1.272 11 residues pruned to eliminate duplicates E: 12 10.415 2.173 0.047 0.602 0.818 0.636 CB 1.531 F: 10 12.205 2.111 0.272 0.743 0.889 0.667 CB 1.372 G: 6 9.324 2.189 0.329 0.577 0.800 0.200 CB 1.664 H: 8 7.423 1.898 -0.007 0.619 1.000 0.857 CA 1.331 7 residues pruned to eliminate duplicates I: 10 18.617 2.101 0.629 0.752 0.889 0.556 CB 1.629 J: 12 22.948 2.010 0.965 0.835 1.000 0.545 CB 1.312 10 residues pruned to eliminate duplicates K: 9 9.405 1.864 0.048 0.875 1.000 1.000 CB 1.237 L: 10 13.903 1.947 0.545 0.788 0.889 0.444 CB 1.346 M: 7 5.881 2.059 0.244 0.465 0.667 0.333 CB 1.458 7 residues pruned to eliminate duplicates N: 10 8.166 2.004 -0.035 0.546 1.000 0.778 CB 1.346 O: 9 8.698 1.845 0.084 0.584 1.000 0.250 CB 1.420 P: 8 8.220 1.745 0.340 0.710 1.000 0.714 CB 1.097 7 residues pruned to eliminate duplicates Q: 7 8.675 1.893 0.407 0.673 1.000 0.333 CB 1.134 7 residues pruned to eliminate duplicates R: 6 6.046 2.072 0.268 0.685 0.800 0.800 CB 1.086 S: 7 3.945 1.831 0.030 0.250 0.833 0.500 CB 1.367 T: 7 4.277 1.797 -0.094 0.280 1.000 0.500 CB 1.376 7 residues pruned to eliminate duplicates U: 8 16.854 1.936 0.634 0.864 1.000 0.571 CB 1.476 V: 12 13.589 2.014 0.358 0.698 0.818 0.545 CB 1.529 12 residues pruned to eliminate duplicates W: 6 3.785 1.733 -0.291 0.843 1.000 1.000 CB 1.025 X: 11 7.390 1.855 0.271 0.519 0.800 0.500 CB 1.215 Y: 9 7.915 1.718 0.411 0.418 1.000 0.500 CB 1.259 Z: 12 20.811 2.083 0.916 0.748 0.818 0.273 CB 1.540 12 residues pruned to eliminate duplicates Z: 6 4.666 1.742 0.545 0.558 0.600 0.400 N 1.222 Z: 14 6.998 1.768 -0.035 0.486 0.769 0.385 CB 1.499 9 residues pruned to eliminate duplicates Z: 7 3.778 2.019 -0.160 0.409 1.000 0.833 CB 1.000 Z: 7 7.982 1.983 0.111 0.720 0.833 0.500 N 1.455 8 residues pruned to eliminate duplicates Z: 9 12.672 2.241 0.356 0.884 0.625 0.625 CA 1.705 9 residues pruned to eliminate duplicates Z: 6 7.121 1.902 0.448 0.610 0.600 0.400 CB 1.736 Z: 6 2.906 1.693 -0.040 0.372 0.800 0.200 N 1.146 Z: 6 3.725 1.485 0.277 0.875 1.000 1.000 CB 0.639 Z: 10 10.902 1.938 0.497 0.474 1.000 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 16 14.531 1.930 0.432 0.798 0.800 0.467 CB 1.307 12 residues pruned to eliminate duplicates Z: 12 15.071 1.996 0.340 0.790 0.818 0.818 CA 1.610 12 residues pruned to eliminate duplicates Z: 11 8.545 1.802 0.217 0.792 0.900 0.300 CB 1.060 10 residues pruned to eliminate duplicates Z: 7 5.613 1.698 0.495 0.578 0.833 0.333 CB 1.005 Z: 6 3.497 1.938 0.909 0.292 0.600 0.600 CB 0.889 Z: 8 3.202 1.845 -0.214 0.428 0.857 0.571 CB 1.050 8 residues pruned to eliminate duplicates Z: 9 6.823 1.766 0.557 0.546 0.750 0.500 CB 1.118 9 residues pruned to eliminate duplicates Z: 10 13.526 1.897 0.319 0.779 1.000 0.556 CB 1.409 Z: 6 5.616 1.773 0.084 0.725 0.800 0.600 CB 1.333 Z: 6 2.701 1.895 0.114 0.284 0.600 0.600 CB 1.216 7 residues pruned to eliminate duplicates Z: 11 17.118 2.131 0.464 0.732 0.900 0.600 CB 1.565 10 residues pruned to eliminate duplicates Z: 6 5.352 1.685 0.563 0.320 0.800 0.400 N 1.386 Z: 8 10.623 2.214 0.734 0.613 0.714 0.571 CB 1.315 8 residues pruned to eliminate duplicates Z: 11 4.747 1.772 -0.131 0.487 0.800 0.700 CB 1.234 11 residues pruned to eliminate duplicates Z: 7 6.016 1.901 0.065 0.482 0.833 0.500 CB 1.483 Z: 16 22.016 1.986 0.869 0.740 0.800 0.533 CB 1.545 16 residues pruned to eliminate duplicates Z: 12 7.057 1.995 0.152 0.466 0.818 0.636 CB 1.170 16 residues pruned to eliminate duplicates Z: 10 4.763 1.703 0.222 0.446 0.889 0.556 CB 0.907 Z: 6 2.564 1.546 0.274 0.469 0.800 0.600 N 0.750 Z: 15 5.033 1.621 0.384 0.308 0.571 0.357 C 1.298 Z: 8 2.775 1.643 0.105 0.210 0.714 0.429 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 4.273 2.193 0.145 0.455 0.667 0.500 CB 1.091 7 residues pruned to eliminate duplicates Z: 10 9.612 1.807 0.164 0.758 1.000 0.556 CB 1.211 10 residues pruned to eliminate duplicates Z: 12 10.831 1.941 0.422 0.498 0.818 0.364 CB 1.449 10 residues pruned to eliminate duplicates Z: 7 5.206 1.588 -0.052 0.699 1.000 1.000 CB 1.177 Z: 6 4.220 1.852 0.451 0.571 0.800 0.600 CB 0.820 6 residues pruned to eliminate duplicates Z: 9 10.497 1.902 0.193 0.789 1.000 0.750 CB 1.268 Z: 6 12.719 2.188 0.829 0.827 0.800 0.800 CB 1.340 6 residues pruned to eliminate duplicates Z: 6 4.913 1.628 0.388 0.677 0.600 0.600 CB 1.377 Z: 6 8.851 2.252 0.264 0.453 0.800 0.800 N 1.822 6 residues pruned to eliminate duplicates Z: 6 5.039 1.592 0.839 0.480 0.600 0.600 CA 1.310 11 residues pruned to eliminate duplicates Z: 10 10.205 1.774 0.279 0.730 0.889 0.667 CB 1.370 10 residues pruned to eliminate duplicates Z: 6 4.777 2.057 0.208 0.670 0.600 0.600 CB 1.225 5 residues pruned to eliminate duplicates Z: 6 2.794 1.468 0.042 0.474 0.800 0.600 CB 1.049 Z: 6 3.275 1.382 0.247 0.651 1.000 0.400 CB 0.738 Z: 9 11.845 1.961 0.376 0.860 1.000 0.750 CB 1.141 16 residues pruned to eliminate duplicates Z: 9 8.559 1.364 1.111 0.852 0.750 0.625 CB 1.037 Z: 9 2.806 1.967 -0.067 0.467 0.875 0.375 CB 0.639 Z: 9 4.952 1.850 0.156 0.401 0.625 0.375 CB 1.453 Z: 7 9.690 1.932 0.557 0.724 0.833 0.333 CB 1.289 7 residues pruned to eliminate duplicates Z: 6 5.067 1.575 0.637 0.619 1.000 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 11 5.659 1.388 0.920 0.254 0.800 0.300 O 1.114 Z: 6 8.143 2.178 0.157 0.795 0.800 0.400 CB 1.396 6 residues pruned to eliminate duplicates Z: 10 4.070 1.556 0.401 0.277 0.778 0.444 CB 1.031 10 residues pruned to eliminate duplicates 9 1.551 1.589 0.328 0.261 0.500 0.375 CB 0.684 ? Z: 8 4.124 1.577 0.753 0.488 0.714 0.286 N 0.799 8 residues pruned to eliminate duplicates Z: 8 7.082 2.233 0.169 0.524 0.714 0.571 CB 1.402 8 residues pruned to eliminate duplicates Z: 10 8.533 1.996 0.182 0.611 0.889 0.444 CB 1.221 10 residues pruned to eliminate duplicates 6 1.570 1.392 -0.076 0.296 0.800 0.600 N 0.857 ? Z: 6 5.820 1.792 0.597 0.830 1.000 1.000 CB 0.684 Z: 6 7.241 2.024 0.335 0.704 0.800 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 11 3.272 1.281 0.825 0.329 0.800 0.300 CB 0.667 Z: 10 6.322 1.569 0.214 0.808 0.889 0.778 CB 0.951 10 residues pruned to eliminate duplicates Z: 11 7.750 1.780 0.429 0.558 0.800 0.400 CB 1.138 9 residues pruned to eliminate duplicates 7 1.296 1.772 0.091 0.165 0.500 0.500 CB 0.824 ? 6 1.849 1.851 0.075 0.288 0.600 0.600 N 0.879 ? Z: 12 5.630 1.872 0.253 0.257 0.636 0.364 CB 1.503 6 1.030 1.520 0.230 0.391 0.600 0.400 CB 0.461 ? Z: 10 5.099 1.505 0.404 0.389 0.889 0.222 N 1.019 Z: 9 13.585 1.998 0.742 0.841 0.750 0.625 CB 1.372 9 residues pruned to eliminate duplicates Z: 7 2.770 1.643 0.084 0.307 0.833 0.500 CB 0.945 Z: 6 4.872 2.018 0.456 0.471 0.800 0.400 CB 0.954 6 residues pruned to eliminate duplicates Z: 7 2.986 1.402 0.604 0.512 0.833 0.500 CB 0.643 Z: 7 4.827 1.810 0.124 0.504 0.833 0.667 CB 1.158 Z: 9 7.116 2.006 0.153 0.600 1.000 0.750 CB 0.989 9 residues pruned to eliminate duplicates 6 1.587 1.249 0.426 0.444 0.600 0.600 N 0.703 ? Z: 6 2.904 1.457 0.218 0.558 1.000 0.600 CB 0.692 Z: 9 4.389 1.773 0.578 0.314 0.875 0.500 CB 0.778 Z: 8 8.043 1.628 0.495 0.668 1.000 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 10 5.327 1.833 0.099 0.415 0.667 0.444 N 1.445 10 residues pruned to eliminate duplicates Z: 6 5.782 1.714 -0.028 0.721 1.000 0.200 O 1.271 5 residues pruned to eliminate duplicates Z: 8 2.497 1.676 0.319 0.279 0.714 0.714 CB 0.767 Z: 9 8.526 2.161 0.388 0.434 0.875 0.625 CB 1.229 9 residues pruned to eliminate duplicates 6 1.832 1.113 1.562 0.292 0.600 0.400 C 0.604 ? Z: 8 4.894 1.790 0.353 0.368 0.714 0.286 CB 1.231 Z: 6 11.782 2.264 0.652 0.675 0.800 0.400 CA 1.499 6 residues pruned to eliminate duplicates Z: 7 3.916 1.753 0.746 0.407 0.667 0.500 N 0.863 8 1.872 1.503 0.559 0.197 0.571 0.429 CB 0.758 ? Z: 9 2.929 1.619 0.058 0.284 0.625 0.250 CB 1.234 Z: 6 3.624 1.619 0.441 0.737 1.000 0.600 N 0.561 Z: 9 3.152 1.499 0.285 0.217 0.750 0.500 O 1.076 Using tripeptides from previous cycle as seeds Z: 6 6.357 1.640 0.498 0.703 1.000 0.400 N 0.962 7 residues pruned to eliminate duplicates Z: 6 4.047 1.757 0.227 0.342 0.800 0.400 O 1.246 6 residues pruned to eliminate duplicates Z: 8 3.940 1.655 -0.146 0.315 1.000 0.429 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 2.105 1.719 -0.235 0.358 0.714 0.429 N 0.988 5 residues pruned to eliminate duplicates Z: 6 5.300 1.755 -0.160 0.698 1.000 0.400 O 1.343 6 residues pruned to eliminate duplicates Z: 9 4.227 1.747 -0.107 0.484 0.750 0.375 CB 1.299 9 residues pruned to eliminate duplicates Z: 8 5.077 1.753 -0.044 0.559 0.857 0.714 N 1.262 8 residues pruned to eliminate duplicates Z: 8 9.247 1.689 0.547 0.719 1.000 0.714 CB 1.098 7 residues pruned to eliminate duplicates Z: 7 11.394 1.888 0.580 0.703 1.000 0.833 CB 1.296 7 residues pruned to eliminate duplicates Z: 8 4.970 1.951 0.233 0.443 0.714 0.429 CB 1.159 8 residues pruned to eliminate duplicates Z: 8 7.481 2.180 0.292 0.281 0.857 0.286 CA 1.499 9 residues pruned to eliminate duplicates Z: 8 8.418 1.911 0.463 0.429 1.000 0.286 CA 1.225 8 residues pruned to eliminate duplicates Z: 11 5.736 2.003 0.407 0.165 0.700 0.100 CB 1.384 11 residues pruned to eliminate duplicates Z: 8 2.116 1.872 0.372 0.268 0.571 0.143 CB 0.709 Z: 13 15.836 1.949 0.618 0.628 0.917 0.667 CB 1.402 11 residues pruned to eliminate duplicates Z: 11 17.233 2.273 0.691 0.616 0.900 0.500 CB 1.412 12 residues pruned to eliminate duplicates Z: 13 14.517 1.998 0.777 0.548 0.917 0.250 CB 1.229 12 residues pruned to eliminate duplicates Z: 12 17.997 2.066 0.729 0.693 1.000 0.455 CB 1.274 12 residues pruned to eliminate duplicates Z: 12 15.681 2.065 0.526 0.728 0.909 0.545 CB 1.344 12 residues pruned to eliminate duplicates Z: 13 13.893 2.003 0.793 0.551 0.917 0.333 CB 1.159 13 residues pruned to eliminate duplicates Z: 14 11.717 2.024 0.728 0.412 0.769 0.231 CB 1.324 14 residues pruned to eliminate duplicates Z: 8 7.351 2.017 0.693 0.493 0.857 0.571 CB 0.956 8 residues pruned to eliminate duplicates Z: 10 10.939 2.136 0.522 0.480 0.889 0.333 CB 1.288 10 residues pruned to eliminate duplicates Z: 9 16.433 2.059 0.797 0.630 1.000 0.625 CB 1.389 9 residues pruned to eliminate duplicates Z: 8 6.180 2.336 0.309 0.447 0.714 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 8 7.478 2.336 0.172 0.509 0.857 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 9 7.686 2.274 0.187 0.433 0.875 0.375 CB 1.234 9 residues pruned to eliminate duplicates Z: 8 7.986 2.339 0.330 0.521 0.857 0.571 CB 1.109 8 residues pruned to eliminate duplicates Z: 20 10.246 2.018 0.262 0.450 0.737 0.316 CB 1.319 14 residues pruned to eliminate duplicates Z: 6 15.310 2.028 1.619 0.567 0.800 0.400 CA 1.510 6 residues pruned to eliminate duplicates Z: 8 7.309 2.345 0.382 0.487 0.857 0.429 CB 1.007 8 residues pruned to eliminate duplicates Z: 9 5.912 1.924 0.394 0.320 0.750 0.375 CB 1.266 Z: 10 5.982 1.641 0.623 0.626 0.667 0.333 CB 0.997 10 residues pruned to eliminate duplicates Z: 9 9.802 1.842 0.379 0.620 0.750 0.125 CB 1.625 9 residues pruned to eliminate duplicates Z: 13 16.533 1.963 0.691 0.783 0.833 0.500 CB 1.345 17 residues pruned to eliminate duplicates Z: 14 11.642 1.930 0.377 0.776 0.692 0.462 CB 1.376 14 residues pruned to eliminate duplicates Z: 9 11.488 2.088 0.557 0.693 0.750 0.500 CB 1.396 9 residues pruned to eliminate duplicates Z: 15 10.289 1.939 0.393 0.600 0.786 0.357 CB 1.177 15 residues pruned to eliminate duplicates Z: 10 14.608 1.993 0.747 0.727 0.889 0.444 CB 1.282 8 residues pruned to eliminate duplicates Z: 8 18.135 1.988 1.011 0.873 1.000 0.571 CB 1.249 9 residues pruned to eliminate duplicates Z: 9 16.293 2.031 0.707 0.823 0.875 0.375 CB 1.435 9 residues pruned to eliminate duplicates Z: 8 5.686 1.933 0.790 0.448 0.714 0.571 CB 0.917 8 residues pruned to eliminate duplicates Z: 12 9.324 1.686 0.484 0.553 1.000 0.455 N 1.067 12 residues pruned to eliminate duplicates Z: 10 9.175 1.979 0.466 0.617 0.889 0.556 CB 1.062 8 residues pruned to eliminate duplicates Z: 10 8.070 1.780 0.287 0.518 1.000 0.444 CB 1.153 10 residues pruned to eliminate duplicates Z: 10 12.314 2.069 0.420 0.614 0.889 0.333 CB 1.410 10 residues pruned to eliminate duplicates Z: 9 14.543 1.941 0.544 0.755 1.000 0.375 CB 1.367 11 residues pruned to eliminate duplicates Z: 8 17.490 2.135 0.467 0.750 1.000 0.571 N 1.689 8 residues pruned to eliminate duplicates Z: 9 16.263 1.960 0.484 0.808 1.000 0.750 CB 1.511 9 residues pruned to eliminate duplicates Z: 10 12.369 1.754 0.482 0.682 1.000 0.556 N 1.342 10 residues pruned to eliminate duplicates Z: 12 9.898 1.860 0.517 0.537 0.818 0.545 CB 1.247 17 residues pruned to eliminate duplicates Z: 8 5.018 1.568 0.502 0.726 0.857 0.571 CB 0.766 8 residues pruned to eliminate duplicates Z: 11 14.550 2.039 0.609 0.863 0.800 0.600 CB 1.286 11 residues pruned to eliminate duplicates Z: 9 16.532 2.331 0.483 0.823 0.750 0.750 CB 1.704 9 residues pruned to eliminate duplicates Z: 6 11.042 2.182 0.706 0.657 1.000 0.800 N 1.146 6 residues pruned to eliminate duplicates Z: 10 19.524 2.319 0.716 0.766 0.778 0.667 CB 1.660 10 residues pruned to eliminate duplicates Z: 9 17.891 2.183 0.720 0.730 0.875 0.625 N 1.566 9 residues pruned to eliminate duplicates Z: 9 20.616 2.312 0.705 0.754 0.875 0.625 CB 1.686 9 residues pruned to eliminate duplicates Z: 9 21.435 2.314 0.755 0.716 0.875 0.500 CB 1.753 9 residues pruned to eliminate duplicates Z: 13 8.813 2.076 -0.047 0.725 0.833 0.500 CB 1.260 13 residues pruned to eliminate duplicates Z: 15 14.215 2.035 0.056 0.769 0.929 0.643 CB 1.500 15 residues pruned to eliminate duplicates Z: 16 6.553 1.898 0.027 0.421 0.600 0.400 CB 1.571 16 residues pruned to eliminate duplicates Z: 13 13.563 2.056 0.233 0.592 0.917 0.500 N 1.542 13 residues pruned to eliminate duplicates Z: 13 12.612 2.072 0.176 0.604 0.833 0.417 N 1.624 13 residues pruned to eliminate duplicates Z: 13 8.535 2.026 0.083 0.608 0.667 0.250 O 1.520 13 residues pruned to eliminate duplicates Z: 9 8.079 1.885 0.425 0.633 0.875 0.625 CB 1.072 8 residues pruned to eliminate duplicates Z: 13 6.928 1.678 0.614 0.808 0.583 0.417 CB 0.967 13 residues pruned to eliminate duplicates Z: 9 10.348 1.890 0.030 0.807 1.000 0.625 CB 1.438 9 residues pruned to eliminate duplicates Z: 7 6.880 1.911 0.017 0.527 0.833 0.167 O 1.689 7 residues pruned to eliminate duplicates Z: 12 6.518 1.686 0.188 0.355 0.909 0.182 CB 1.262 12 residues pruned to eliminate duplicates Z: 17 5.159 1.887 0.201 0.413 0.500 0.062 N 1.247 11 residues pruned to eliminate duplicates Z: 12 10.557 1.844 0.279 0.770 1.000 0.636 CB 1.063 12 residues pruned to eliminate duplicates Z: 9 13.055 1.916 0.576 0.779 0.750 0.500 CB 1.593 9 residues pruned to eliminate duplicates Z: 8 11.478 1.825 0.689 0.572 1.000 0.429 CB 1.314 8 residues pruned to eliminate duplicates Z: 8 8.252 2.048 -0.032 0.722 0.857 0.714 CB 1.501 8 residues pruned to eliminate duplicates Z: 13 10.231 2.049 0.142 0.443 0.833 0.583 CB 1.606 13 residues pruned to eliminate duplicates Z: 6 7.208 1.916 0.335 0.461 0.800 0.400 N 1.639 6 residues pruned to eliminate duplicates Z: 17 11.770 1.962 0.115 0.548 0.875 0.500 CB 1.467 27 residues pruned to eliminate duplicates Z: 10 17.260 1.986 0.722 0.778 1.000 0.667 CB 1.317 9 residues pruned to eliminate duplicates Z: 10 15.525 2.011 0.423 0.794 1.000 0.667 CB 1.398 10 residues pruned to eliminate duplicates Z: 12 13.694 1.870 0.777 0.742 1.000 0.545 CB 1.000 12 residues pruned to eliminate duplicates Z: 7 5.909 1.746 0.280 0.469 1.000 0.333 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 4.374 1.786 0.388 0.749 0.800 0.600 N 0.789 7 residues pruned to eliminate duplicates Z: 6 4.280 1.754 0.253 0.749 0.800 0.600 N 0.872 6 residues pruned to eliminate duplicates Z: 9 8.473 2.199 0.460 0.520 0.750 0.500 N 1.220 9 residues pruned to eliminate duplicates Z: 8 3.956 1.920 -0.012 0.340 0.714 0.571 CB 1.314 8 residues pruned to eliminate duplicates Z: 9 5.548 1.875 0.129 0.360 0.875 0.375 N 1.231 23 residues pruned to eliminate duplicates Z: 12 15.249 2.104 0.304 0.740 0.909 0.727 CA 1.487 19 residues pruned to eliminate duplicates Z: 11 19.605 2.146 0.487 0.777 0.900 0.600 N 1.691 10 residues pruned to eliminate duplicates Z: 12 19.063 2.214 0.233 0.736 1.000 0.636 CB 1.704 12 residues pruned to eliminate duplicates Z: 19 14.089 1.910 0.273 0.608 0.833 0.333 CB 1.479 12 residues pruned to eliminate duplicates Z: 12 19.389 2.181 0.350 0.802 0.909 0.636 CB 1.677 12 residues pruned to eliminate duplicates Z: 12 9.559 1.967 0.628 0.246 0.818 0.455 N 1.475 12 residues pruned to eliminate duplicates Z: 19 13.530 2.101 0.322 0.451 0.889 0.333 CB 1.358 19 residues pruned to eliminate duplicates Z: 20 13.907 1.937 0.401 0.487 0.789 0.316 N 1.509 21 residues pruned to eliminate duplicates Z: 15 12.728 1.984 0.310 0.547 0.857 0.643 CB 1.458 23 residues pruned to eliminate duplicates Z: 7 7.445 1.825 1.113 0.622 0.833 0.333 CB 0.843 7 residues pruned to eliminate duplicates Z: 12 9.761 1.948 0.293 0.511 0.818 0.455 CB 1.413 10 residues pruned to eliminate duplicates Z: 7 17.051 2.126 0.472 0.771 1.000 0.667 CA 1.751 7 residues pruned to eliminate duplicates Z: 22 12.152 1.999 0.394 0.380 0.857 0.429 CB 1.262 22 residues pruned to eliminate duplicates Z: 22 10.725 1.996 0.295 0.416 0.857 0.476 CB 1.154 22 residues pruned to eliminate duplicates Z: 10 7.820 1.803 0.490 0.557 0.889 0.444 CB 1.033 10 residues pruned to eliminate duplicates Z: 6 10.413 1.895 0.234 0.804 1.000 0.400 O 1.526 8 residues pruned to eliminate duplicates Z: 7 4.375 1.903 0.275 0.660 0.833 0.500 CB 0.762 7 residues pruned to eliminate duplicates Z: 6 4.510 1.943 0.237 0.617 1.000 1.000 CB 0.751 6 residues pruned to eliminate duplicates Z: 9 4.911 1.821 0.310 0.685 0.875 0.625 CB 0.702 6 residues pruned to eliminate duplicates Z: 10 14.813 2.014 0.649 0.664 0.889 0.444 N 1.437 10 residues pruned to eliminate duplicates Z: 7 7.937 2.049 0.247 0.708 0.833 0.500 N 1.261 7 residues pruned to eliminate duplicates Z: 11 6.989 1.806 0.524 0.305 0.700 0.100 CB 1.426 Z: 17 32.228 2.097 0.965 0.806 0.875 0.562 CB 1.710 28 residues pruned to eliminate duplicates Z: 10 12.977 1.856 0.627 0.662 0.889 0.444 CB 1.387 10 residues pruned to eliminate duplicates Z: 12 12.004 2.042 0.711 0.694 0.545 0.364 CB 1.592 12 residues pruned to eliminate duplicates Z: 17 20.742 1.752 0.761 0.844 0.875 0.625 CB 1.429 17 residues pruned to eliminate duplicates Z: 18 19.444 1.918 0.761 0.567 0.882 0.471 CB 1.483 18 residues pruned to eliminate duplicates Z: 19 20.211 1.975 0.591 0.713 0.833 0.667 CB 1.499 19 residues pruned to eliminate duplicates Z: 12 25.363 2.142 0.777 0.718 0.909 0.545 CB 1.815 12 residues pruned to eliminate duplicates Z: 15 8.900 1.927 0.666 0.473 0.714 0.214 N 1.067 15 residues pruned to eliminate duplicates Z: 11 18.404 2.117 0.672 0.656 0.900 0.400 CB 1.580 11 residues pruned to eliminate duplicates Z: 11 7.761 1.958 0.308 0.477 0.800 0.400 CB 1.226 11 residues pruned to eliminate duplicates Z: 15 17.477 2.026 0.552 0.605 0.929 0.357 N 1.447 15 residues pruned to eliminate duplicates 159 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 7 D: 13 E: 14 F: 9 G: 10 H: 15 I: 21 J: 6 K: 23 L: 8 M: 17 CC for partial structure against native data = 11.33 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.703, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.826, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.858, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.823, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.811, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.801, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2062 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 411 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.638 2.134 -0.119 0.833 1.000 0.833 CB 1.407 B: 8 16.955 2.061 0.962 0.887 1.000 0.571 CB 1.143 C: 9 11.623 2.104 0.402 0.679 0.875 0.750 CB 1.350 D: 7 10.199 2.048 0.017 0.789 1.000 0.833 CB 1.550 7 residues pruned to eliminate duplicates E: 12 19.175 1.971 0.783 0.830 0.818 0.455 N 1.511 F: 7 16.374 2.288 0.827 0.755 0.833 0.667 CB 1.529 7 residues pruned to eliminate duplicates G: 7 11.597 2.291 0.600 0.703 0.667 0.667 CA 1.610 7 residues pruned to eliminate duplicates H: 7 12.586 2.092 0.582 0.708 1.000 0.667 CB 1.286 I: 7 10.858 2.177 0.360 0.802 1.000 0.500 CB 1.151 J: 10 7.961 1.946 0.183 0.437 0.778 0.333 CB 1.582 K: 10 9.770 1.771 0.616 0.436 0.778 0.444 O 1.563 10 residues pruned to eliminate duplicates L: 6 3.180 2.139 -0.185 0.534 0.800 0.400 CB 0.986 M: 8 6.305 1.844 0.361 0.271 1.000 0.571 CA 1.231 N: 8 17.241 1.967 0.671 0.823 1.000 0.857 CB 1.499 O: 9 19.700 2.264 0.659 0.824 0.875 0.625 CB 1.601 7 residues pruned to eliminate duplicates P: 13 9.200 1.829 0.401 0.713 0.750 0.583 CB 1.139 Q: 8 12.046 2.137 0.555 0.665 0.857 0.286 CB 1.372 16 residues pruned to eliminate duplicates R: 6 11.190 2.000 0.710 0.689 1.000 0.600 CB 1.231 S: 6 2.986 1.596 0.047 0.319 1.000 0.800 O 0.976 6 residues pruned to eliminate duplicates T: 12 10.964 1.819 0.554 0.828 0.727 0.636 CB 1.210 12 residues pruned to eliminate duplicates U: 8 16.470 2.011 0.452 0.867 1.000 1.000 O 1.560 8 residues pruned to eliminate duplicates V: 9 18.096 1.893 0.756 0.831 1.000 0.625 CB 1.446 W: 8 17.161 2.308 0.889 0.841 0.714 0.714 CB 1.554 8 residues pruned to eliminate duplicates X: 9 7.001 1.702 0.152 0.814 1.000 0.750 O 0.961 9 residues pruned to eliminate duplicates Y: 15 10.392 1.882 0.203 0.398 0.786 0.571 CB 1.739 Z: 6 5.495 1.525 0.281 0.751 0.800 0.600 CB 1.257 Z: 9 8.241 2.023 0.155 0.563 0.875 0.625 CB 1.340 9 residues pruned to eliminate duplicates Z: 8 12.655 1.857 0.367 0.796 1.000 0.429 N 1.454 8 residues pruned to eliminate duplicates Z: 10 8.726 1.990 0.218 0.680 0.778 0.667 CB 1.308 10 residues pruned to eliminate duplicates Z: 7 4.837 1.586 0.125 0.715 0.833 0.833 N 1.093 Z: 7 15.270 2.281 0.491 0.871 0.833 0.500 CB 1.605 7 residues pruned to eliminate duplicates Z: 10 16.745 1.962 1.033 0.750 0.889 0.556 CB 1.260 10 residues pruned to eliminate duplicates Z: 8 4.403 1.709 0.299 0.343 0.714 0.286 CB 1.245 Z: 11 5.044 1.844 0.210 0.297 0.800 0.300 CB 1.121 Z: 10 9.517 1.976 0.281 0.578 0.778 0.667 CB 1.495 20 residues pruned to eliminate duplicates Z: 8 6.162 1.622 0.729 0.892 0.857 0.714 CB 0.696 Z: 12 10.803 1.868 0.568 0.686 0.727 0.545 CB 1.290 12 residues pruned to eliminate duplicates Z: 6 8.546 2.051 0.644 0.550 0.800 0.400 N 1.349 Z: 8 14.943 1.828 0.551 0.850 1.000 0.857 CA 1.475 8 residues pruned to eliminate duplicates Z: 16 11.733 1.756 0.318 0.757 0.800 0.533 CB 1.301 6 residues pruned to eliminate duplicates Z: 9 16.970 2.028 0.363 0.873 1.000 0.875 CB 1.581 10 residues pruned to eliminate duplicates Z: 6 4.983 1.695 0.136 0.512 0.800 0.400 CA 1.429 Z: 7 4.017 1.714 0.770 0.387 0.667 0.333 CB 0.913 Z: 10 13.802 1.846 0.272 0.813 1.000 1.000 CB 1.492 8 residues pruned to eliminate duplicates Z: 6 2.046 1.975 0.215 0.388 0.400 0.400 CB 1.074 Z: 6 3.191 1.203 0.454 0.614 0.800 0.600 CA 0.916 Z: 9 7.331 1.805 0.395 0.660 0.875 0.875 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 4.906 1.862 0.209 0.472 0.800 0.600 O 1.254 7 residues pruned to eliminate duplicates Z: 6 4.507 2.126 0.314 0.522 0.800 0.600 CB 0.883 7 residues pruned to eliminate duplicates Z: 8 4.455 1.873 0.003 0.267 0.857 0.429 CB 1.364 6 residues pruned to eliminate duplicates Z: 8 6.069 2.156 0.417 0.503 0.571 0.429 CB 1.310 Z: 13 7.294 1.838 0.065 0.422 0.833 0.417 CB 1.400 Z: 6 3.407 1.372 0.520 0.703 1.000 0.600 CB 0.607 Z: 8 2.047 1.557 0.663 0.190 0.857 0.143 CB 0.505 Z: 11 17.118 2.053 0.930 0.666 1.000 0.600 CB 1.171 8 residues pruned to eliminate duplicates Z: 11 17.142 1.970 0.776 0.855 0.800 0.700 CB 1.429 11 residues pruned to eliminate duplicates Z: 8 8.052 2.243 0.422 0.805 0.857 0.714 CB 0.853 8 residues pruned to eliminate duplicates Z: 7 7.268 1.878 0.203 0.758 0.833 0.500 CB 1.253 7 residues pruned to eliminate duplicates Z: 8 2.727 1.370 -0.021 0.216 1.000 0.286 O 1.074 Z: 9 10.496 2.034 0.364 0.649 0.875 0.500 CA 1.330 8 residues pruned to eliminate duplicates 8 1.220 1.528 -0.052 0.212 0.714 0.429 CB 0.626 ? Z: 12 4.926 1.843 0.088 0.204 0.818 0.364 CB 1.286 12 residues pruned to eliminate duplicates Z: 8 4.268 1.468 0.408 0.422 0.857 0.429 O 0.987 Z: 12 8.973 1.737 0.435 0.634 0.909 0.545 CB 1.052 12 residues pruned to eliminate duplicates Z: 6 6.453 1.612 1.156 0.795 0.800 0.800 O 0.802 6 1.019 1.724 0.206 0.311 0.800 0.400 CB 0.338 ? Z: 13 11.725 1.955 0.448 0.752 0.750 0.500 CB 1.274 13 residues pruned to eliminate duplicates Z: 7 8.657 1.839 0.897 0.899 1.000 0.667 CB 0.724 14 residues pruned to eliminate duplicates Z: 12 6.210 1.601 0.272 0.768 0.636 0.364 N 1.139 12 residues pruned to eliminate duplicates Z: 10 2.477 1.550 0.286 0.219 0.889 0.333 CB 0.648 Z: 11 3.018 1.780 0.147 0.215 0.600 0.400 CB 1.090 Z: 8 9.011 1.771 0.542 0.590 0.857 0.571 N 1.335 Z: 12 7.890 1.897 0.607 0.422 0.727 0.273 CB 1.164 10 residues pruned to eliminate duplicates Z: 11 15.822 1.786 0.946 0.820 0.900 0.500 N 1.212 12 residues pruned to eliminate duplicates Z: 11 5.658 1.681 0.676 0.324 0.800 0.500 CB 0.964 Z: 6 6.440 1.705 0.427 0.412 1.000 0.400 N 1.298 Z: 10 9.588 2.090 0.236 0.509 0.889 0.333 CB 1.380 Z: 6 3.102 2.103 0.194 0.574 0.800 0.600 CB 0.643 Z: 6 3.551 1.772 -0.005 0.483 0.800 0.800 CB 1.145 6 residues pruned to eliminate duplicates Z: 16 9.136 1.835 0.400 0.348 0.800 0.467 N 1.354 14 residues pruned to eliminate duplicates Z: 10 15.635 2.008 0.509 0.808 1.000 0.667 CB 1.315 8 residues pruned to eliminate duplicates Z: 6 7.311 1.797 0.476 0.763 1.000 0.400 CB 0.976 Z: 8 7.305 2.041 0.339 0.500 0.857 0.571 CA 1.180 Z: 10 14.260 2.234 0.795 0.699 0.667 0.444 CB 1.483 9 residues pruned to eliminate duplicates Z: 8 5.656 1.853 0.347 0.821 0.714 0.429 CB 0.908 Z: 7 4.777 1.608 0.400 0.372 0.833 0.333 CB 1.191 7 1.440 1.535 0.147 0.205 0.500 0.167 CB 0.947 ? Z: 9 5.150 1.844 0.625 0.351 0.500 0.250 CA 1.427 Z: 9 6.342 1.611 0.323 0.414 0.875 0.750 CA 1.316 7 1.204 1.725 0.311 0.083 0.500 0.167 CB 0.745 ? Z: 14 5.031 1.798 0.217 0.400 0.692 0.385 CB 1.024 14 residues pruned to eliminate duplicates Z: 6 3.675 2.038 0.079 0.401 0.600 0.200 CB 1.383 Z: 11 3.951 1.645 -0.028 0.364 0.800 0.400 N 1.131 8 residues pruned to eliminate duplicates Z: 7 5.148 1.596 0.369 0.545 0.833 0.333 CB 1.105 Z: 13 5.303 1.717 0.008 0.440 0.833 0.583 CB 1.128 13 residues pruned to eliminate duplicates Z: 12 7.615 1.836 -0.017 0.517 0.818 0.364 CB 1.529 Z: 7 2.716 1.721 0.553 0.413 0.667 0.667 N 0.682 Z: 9 4.007 1.759 0.130 0.606 0.750 0.625 CB 0.859 8 residues pruned to eliminate duplicates Z: 9 8.922 1.914 0.364 0.750 0.875 0.625 CB 1.104 9 residues pruned to eliminate duplicates Z: 10 7.834 1.912 0.249 0.557 0.778 0.667 CB 1.330 10 residues pruned to eliminate duplicates Z: 13 5.220 1.790 0.337 0.421 0.750 0.500 CB 0.912 13 residues pruned to eliminate duplicates Z: 8 4.822 1.653 0.192 0.210 1.000 0.571 CB 1.302 Z: 7 2.351 1.803 -0.012 0.386 0.667 0.333 CB 0.912 Z: 11 8.865 2.049 0.267 0.495 0.800 0.400 CB 1.357 8 residues pruned to eliminate duplicates Z: 9 7.432 1.965 -0.075 0.671 1.000 0.625 CA 1.234 9 residues pruned to eliminate duplicates Z: 9 4.893 1.499 0.306 0.517 0.875 0.375 CB 0.994 Z: 8 2.997 1.770 0.226 0.199 0.571 0.286 CB 1.308 Using tripeptides from previous cycle as seeds Z: 6 2.304 1.505 -0.393 0.597 0.800 0.600 CB 1.284 Z: 6 3.993 1.869 0.802 0.540 0.800 0.400 CB 0.637 Z: 8 7.258 1.723 0.512 0.701 1.000 0.571 CB 0.877 6 residues pruned to eliminate duplicates Z: 7 9.801 1.920 0.551 0.621 1.000 0.167 CA 1.199 7 residues pruned to eliminate duplicates Z: 8 7.663 1.781 0.245 0.691 1.000 0.571 CB 1.097 8 residues pruned to eliminate duplicates Z: 12 12.758 2.032 0.575 0.612 0.909 0.455 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 14.127 2.059 0.329 0.720 1.000 0.500 CB 1.338 11 residues pruned to eliminate duplicates Z: 11 9.800 1.899 0.569 0.458 0.800 0.300 CB 1.357 9 residues pruned to eliminate duplicates Z: 11 10.694 1.997 0.539 0.673 1.000 0.600 CB 0.937 11 residues pruned to eliminate duplicates Z: 14 13.774 1.988 0.597 0.595 0.923 0.231 CB 1.191 14 residues pruned to eliminate duplicates Z: 11 12.063 2.131 0.648 0.614 0.900 0.300 CB 1.083 11 residues pruned to eliminate duplicates Z: 13 6.615 1.831 0.447 0.375 0.667 0.333 CB 1.235 13 residues pruned to eliminate duplicates Z: 8 7.633 2.105 0.762 0.427 0.714 0.143 CB 1.174 8 residues pruned to eliminate duplicates Z: 10 10.155 2.143 0.494 0.719 0.889 0.556 CB 0.976 9 residues pruned to eliminate duplicates Z: 12 12.902 2.120 0.556 0.729 0.909 0.545 CB 1.056 12 residues pruned to eliminate duplicates Z: 12 11.517 2.082 0.405 0.733 0.909 0.727 CB 1.059 12 residues pruned to eliminate duplicates Z: 6 3.435 1.967 0.119 0.372 1.000 0.400 CB 0.800 Z: 11 9.132 1.966 0.239 0.653 0.900 0.400 CB 1.143 13 residues pruned to eliminate duplicates Z: 9 24.251 2.251 0.865 0.840 0.875 0.250 CA 1.742 8 residues pruned to eliminate duplicates Z: 9 23.850 2.235 0.725 0.866 0.875 0.500 N 1.830 14 residues pruned to eliminate duplicates Z: 10 18.727 2.157 0.726 0.763 0.778 0.556 CB 1.708 10 residues pruned to eliminate duplicates Z: 10 20.406 2.383 0.450 0.680 0.889 0.333 CB 1.878 8 residues pruned to eliminate duplicates Z: 10 18.724 2.068 0.677 0.846 0.889 0.444 N 1.505 10 residues pruned to eliminate duplicates Z: 15 10.354 1.987 0.376 0.435 0.929 0.214 CB 1.166 15 residues pruned to eliminate duplicates Z: 12 11.775 2.170 0.720 0.449 0.909 0.364 CB 1.102 12 residues pruned to eliminate duplicates Z: 9 14.191 1.895 0.998 0.546 1.000 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 7 14.842 2.145 0.409 0.804 1.000 0.833 CB 1.537 14 residues pruned to eliminate duplicates Z: 8 12.740 1.871 0.413 0.820 1.000 0.714 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 8.923 1.892 -0.011 0.782 1.000 0.571 CB 1.405 8 residues pruned to eliminate duplicates Z: 9 10.909 1.999 0.451 0.620 1.000 0.625 CB 1.187 7 residues pruned to eliminate duplicates Z: 9 18.136 1.959 0.722 0.693 1.000 0.375 CB 1.593 10 residues pruned to eliminate duplicates Z: 9 11.459 1.934 0.436 0.784 1.000 0.625 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 13.049 2.181 0.537 0.642 0.857 0.571 CB 1.503 9 residues pruned to eliminate duplicates Z: 9 19.859 2.207 1.032 0.862 0.875 0.500 CB 1.314 9 residues pruned to eliminate duplicates Z: 9 15.540 2.270 0.586 0.883 0.875 0.625 CB 1.261 9 residues pruned to eliminate duplicates Z: 10 19.617 2.295 0.736 0.673 0.778 0.444 CB 1.800 10 residues pruned to eliminate duplicates Z: 10 15.749 2.333 0.648 0.776 0.667 0.444 N 1.605 10 residues pruned to eliminate duplicates Z: 8 23.160 2.422 0.896 0.764 0.857 0.571 CB 1.760 8 residues pruned to eliminate duplicates Z: 9 20.422 2.325 0.738 0.752 0.875 0.625 N 1.631 9 residues pruned to eliminate duplicates Z: 9 16.919 2.340 0.602 0.741 0.750 0.500 N 1.714 9 residues pruned to eliminate duplicates Z: 8 6.569 2.294 0.348 0.483 0.571 0.429 CB 1.428 8 residues pruned to eliminate duplicates Z: 7 8.014 2.145 -0.184 0.760 0.833 0.333 CB 1.779 7 residues pruned to eliminate duplicates Z: 10 3.439 1.930 0.191 0.226 0.556 0.333 N 1.237 Z: 9 4.840 1.902 -0.087 0.694 0.625 0.375 N 1.321 9 residues pruned to eliminate duplicates Z: 11 11.212 1.752 0.569 0.751 0.800 0.600 CB 1.289 10 residues pruned to eliminate duplicates Z: 13 14.302 1.884 0.235 0.803 0.917 0.667 CB 1.485 32 residues pruned to eliminate duplicates Z: 10 7.302 1.895 0.393 0.618 0.889 0.333 CB 0.928 Z: 9 7.608 1.769 0.209 0.653 1.000 0.625 CB 1.091 Z: 11 8.369 1.568 0.129 0.801 0.900 0.700 CB 1.277 30 residues pruned to eliminate duplicates Z: 16 10.519 1.699 0.089 0.758 0.933 0.800 CB 1.250 16 residues pruned to eliminate duplicates Z: 7 6.641 1.770 0.016 0.666 1.000 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 6 5.202 1.995 -0.074 0.729 0.800 0.600 N 1.281 6 residues pruned to eliminate duplicates Z: 7 9.309 1.961 0.119 0.785 1.000 0.667 CB 1.348 8 residues pruned to eliminate duplicates Z: 6 4.326 1.676 0.360 0.219 0.800 0.400 CA 1.475 Z: 10 13.094 1.998 0.603 0.699 0.778 0.556 CB 1.461 10 residues pruned to eliminate duplicates Z: 7 5.301 2.123 0.187 0.216 0.667 0.167 CB 1.800 7 residues pruned to eliminate duplicates Z: 14 10.403 2.091 0.178 0.426 0.846 0.462 CB 1.496 20 residues pruned to eliminate duplicates Z: 20 17.351 2.048 0.304 0.571 0.895 0.474 CB 1.556 26 residues pruned to eliminate duplicates Z: 10 15.803 1.847 0.730 0.763 0.889 0.556 N 1.469 10 residues pruned to eliminate duplicates Z: 12 9.537 2.021 0.125 0.438 0.909 0.273 CB 1.484 12 residues pruned to eliminate duplicates Z: 11 13.715 2.049 0.385 0.615 0.900 0.700 CB 1.523 11 residues pruned to eliminate duplicates Z: 17 11.622 2.069 0.347 0.483 0.750 0.562 CB 1.414 17 residues pruned to eliminate duplicates Z: 7 8.548 2.126 1.142 0.400 0.833 0.167 CB 1.021 Z: 14 15.694 1.905 0.523 0.759 0.846 0.615 CB 1.408 22 residues pruned to eliminate duplicates Z: 7 8.760 1.933 0.298 0.634 1.000 0.500 CB 1.257 6 residues pruned to eliminate duplicates Z: 6 4.846 1.995 -0.036 0.464 0.800 0.200 CB 1.461 6 residues pruned to eliminate duplicates Z: 17 7.867 2.047 0.291 0.245 0.625 0.438 N 1.598 17 residues pruned to eliminate duplicates Z: 10 6.913 2.171 0.023 0.450 0.778 0.444 CB 1.404 10 residues pruned to eliminate duplicates Z: 11 7.275 2.109 0.178 0.415 0.700 0.400 CB 1.446 11 residues pruned to eliminate duplicates Z: 11 6.449 2.096 -0.022 0.415 0.800 0.600 CB 1.359 11 residues pruned to eliminate duplicates Z: 11 8.698 2.160 0.096 0.462 0.800 0.500 CB 1.511 11 residues pruned to eliminate duplicates Z: 19 9.883 1.931 0.295 0.340 0.722 0.111 CB 1.536 19 residues pruned to eliminate duplicates Z: 8 7.975 2.211 0.387 0.578 0.571 0.429 CA 1.594 8 residues pruned to eliminate duplicates Z: 20 17.069 2.075 0.340 0.544 0.842 0.474 CB 1.602 33 residues pruned to eliminate duplicates Z: 10 12.371 2.034 0.291 0.656 0.889 0.667 CB 1.527 17 residues pruned to eliminate duplicates Z: 7 14.192 1.977 0.470 0.840 1.000 0.833 CB 1.487 7 residues pruned to eliminate duplicates Z: 11 12.934 2.061 0.571 0.582 0.800 0.600 CB 1.459 10 residues pruned to eliminate duplicates Z: 7 14.262 2.003 0.278 0.854 1.000 1.000 CB 1.680 7 residues pruned to eliminate duplicates Z: 11 6.032 1.926 0.509 0.545 0.700 0.600 CB 0.897 11 residues pruned to eliminate duplicates Z: 9 10.613 2.095 0.837 0.461 0.750 0.500 CB 1.352 9 residues pruned to eliminate duplicates Z: 6 12.498 2.058 0.656 0.564 1.000 0.400 CB 1.541 6 residues pruned to eliminate duplicates Z: 6 7.205 2.156 0.053 0.565 0.800 0.600 CA 1.665 4 residues pruned to eliminate duplicates Z: 6 5.013 1.872 0.258 0.758 1.000 0.800 CB 0.756 5 residues pruned to eliminate duplicates Z: 6 8.275 1.707 0.393 0.815 1.000 0.600 CB 1.184 8 residues pruned to eliminate duplicates Z: 6 9.024 1.999 0.502 0.790 1.000 0.800 CB 1.042 5 residues pruned to eliminate duplicates Z: 7 9.714 1.772 0.295 0.866 1.000 0.667 CB 1.266 11 residues pruned to eliminate duplicates Z: 6 8.636 2.076 0.274 0.727 0.800 0.800 CB 1.487 6 residues pruned to eliminate duplicates Z: 9 4.352 2.084 -0.026 0.465 0.750 0.625 CB 1.048 9 residues pruned to eliminate duplicates Z: 11 8.807 2.074 0.467 0.433 0.700 0.500 CB 1.402 9 residues pruned to eliminate duplicates Z: 9 8.843 1.687 0.603 0.827 0.875 0.375 CA 0.996 14 residues pruned to eliminate duplicates Z: 10 15.759 1.908 0.638 0.811 0.778 0.556 CA 1.649 10 residues pruned to eliminate duplicates Z: 9 7.592 1.783 0.617 0.522 0.875 0.250 CA 1.041 9 residues pruned to eliminate duplicates Z: 15 19.283 1.922 0.782 0.778 0.857 0.571 N 1.373 15 residues pruned to eliminate duplicates Z: 12 13.049 1.817 0.952 0.610 0.727 0.455 N 1.375 12 residues pruned to eliminate duplicates Z: 10 11.030 1.867 0.690 0.753 0.778 0.556 N 1.196 10 residues pruned to eliminate duplicates Z: 13 10.515 1.842 0.339 0.486 1.000 0.250 CB 1.249 13 residues pruned to eliminate duplicates Z: 10 15.806 2.008 0.619 0.665 1.000 0.556 CB 1.392 10 residues pruned to eliminate duplicates Z: 11 15.555 1.949 0.934 0.683 0.800 0.400 N 1.378 11 residues pruned to eliminate duplicates Z: 8 8.894 1.951 0.427 0.426 0.857 0.286 CB 1.522 8 residues pruned to eliminate duplicates Z: 10 15.503 1.956 0.975 0.560 0.889 0.333 CB 1.420 10 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 15 E: 13 F: 8 G: 11 H: 16 I: 20 J: 22 K: 17 CC for partial structure against native data = 12.39 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.717, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.840, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.876, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.853, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.835, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.820, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.797, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.788, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.780, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2049 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 398 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 14.029 2.078 0.512 0.706 0.909 0.455 CB 1.228 B: 11 19.059 2.232 0.717 0.641 0.900 0.600 CB 1.532 C: 11 17.859 2.316 0.599 0.792 0.900 0.600 CB 1.312 11 residues pruned to eliminate duplicates D: 6 14.596 2.247 0.530 0.755 1.000 0.400 CB 1.512 E: 11 13.987 2.135 0.216 0.740 0.900 0.700 CB 1.526 10 residues pruned to eliminate duplicates F: 8 10.981 2.152 0.132 0.835 1.000 1.000 CB 1.276 G: 12 10.722 2.045 0.644 0.644 0.727 0.455 CB 1.155 12 residues pruned to eliminate duplicates H: 8 6.208 2.300 0.365 0.696 0.714 0.429 CB 0.875 8 residues pruned to eliminate duplicates I: 12 16.517 1.946 0.651 0.758 0.818 0.727 CB 1.506 J: 8 10.150 1.976 0.634 0.666 0.857 0.714 CB 1.189 6 residues pruned to eliminate duplicates K: 7 8.110 2.070 0.859 0.245 0.833 0.500 CB 1.385 L: 10 13.551 2.250 0.164 0.706 0.889 0.556 CB 1.610 10 residues pruned to eliminate duplicates M: 10 13.926 2.253 0.450 0.778 0.889 0.556 CB 1.251 10 residues pruned to eliminate duplicates N: 11 11.848 2.130 0.290 0.672 0.900 0.600 CB 1.294 11 residues pruned to eliminate duplicates O: 7 3.938 2.124 0.406 0.221 0.667 0.333 CB 1.120 7 residues pruned to eliminate duplicates P: 14 9.603 1.895 0.106 0.549 0.923 0.538 CB 1.312 Q: 7 12.156 1.952 0.212 0.791 1.000 0.833 CB 1.624 R: 8 3.161 1.793 -0.057 0.743 0.857 0.571 CB 0.663 S: 10 11.359 1.926 0.823 0.735 0.667 0.444 CB 1.310 T: 19 10.653 1.855 0.413 0.429 0.833 0.278 CB 1.238 U: 9 8.230 1.794 0.210 0.645 0.750 0.625 N 1.561 9 residues pruned to eliminate duplicates V: 6 9.092 2.046 0.162 0.760 1.000 1.000 CA 1.358 W: 15 16.762 2.044 0.367 0.747 0.929 0.500 CB 1.385 6 residues pruned to eliminate duplicates X: 9 3.419 1.611 0.041 0.412 0.750 0.375 CB 1.054 Y: 7 6.033 2.058 -0.223 0.460 1.000 0.333 N 1.604 Z: 9 10.097 1.918 0.395 0.756 0.875 0.500 CB 1.214 Z: 8 9.866 2.021 0.586 0.700 0.714 0.429 CB 1.357 Z: 9 16.399 2.133 0.636 0.637 1.000 0.750 CB 1.461 11 residues pruned to eliminate duplicates Z: 8 8.473 2.380 0.059 0.796 0.714 0.571 CB 1.372 8 residues pruned to eliminate duplicates Z: 8 9.778 2.225 0.281 0.561 0.714 0.714 CB 1.711 8 residues pruned to eliminate duplicates Z: 8 9.379 1.937 0.460 0.465 0.857 0.429 CB 1.515 Z: 14 11.410 2.084 0.255 0.458 0.769 0.308 N 1.642 14 residues pruned to eliminate duplicates Z: 9 8.795 1.969 -0.050 0.829 1.000 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 7 3.783 1.756 0.109 0.416 1.000 0.667 CB 0.866 7 residues pruned to eliminate duplicates Z: 10 7.151 2.127 0.093 0.456 0.667 0.444 CB 1.609 10 residues pruned to eliminate duplicates Z: 7 2.792 1.672 -0.036 0.463 0.833 0.500 CB 0.881 7 residues pruned to eliminate duplicates Z: 8 8.148 2.062 -0.128 0.495 1.000 0.571 CB 1.722 8 residues pruned to eliminate duplicates Z: 9 16.471 2.056 0.430 0.837 1.000 0.750 CB 1.480 9 residues pruned to eliminate duplicates Z: 8 16.510 2.083 0.236 0.842 1.000 0.857 CB 1.806 8 residues pruned to eliminate duplicates Z: 8 2.865 1.599 0.562 0.213 0.857 0.571 CB 0.709 Z: 12 19.048 2.104 0.543 0.689 1.000 0.273 CB 1.488 10 residues pruned to eliminate duplicates Z: 6 5.146 1.968 0.284 0.383 0.800 0.600 CB 1.290 Z: 7 10.314 2.136 0.149 0.838 1.000 1.000 N 1.282 7 residues pruned to eliminate duplicates Z: 6 5.504 1.539 0.515 0.662 1.000 0.600 N 0.909 Z: 9 5.908 1.861 0.355 0.314 1.000 0.375 CB 1.017 Z: 7 4.476 1.696 0.020 0.354 1.000 0.500 CB 1.237 Z: 6 8.274 1.735 0.666 0.708 1.000 0.600 CA 1.059 5 residues pruned to eliminate duplicates Z: 10 11.304 1.885 0.709 0.813 0.778 0.556 CB 1.146 10 residues pruned to eliminate duplicates Z: 10 16.480 1.948 0.952 0.815 0.778 0.556 CB 1.412 Z: 10 5.920 1.915 0.104 0.483 0.889 0.333 N 1.068 10 residues pruned to eliminate duplicates Z: 10 5.231 1.976 0.347 0.223 0.556 0.333 CB 1.632 Z: 6 6.728 1.957 0.359 0.746 0.800 0.800 CA 1.135 6 residues pruned to eliminate duplicates Z: 10 9.659 1.997 0.136 0.617 0.889 0.444 CB 1.430 9 residues pruned to eliminate duplicates Z: 16 9.394 2.008 0.243 0.343 0.867 0.467 CB 1.331 8 residues pruned to eliminate duplicates Z: 11 8.491 1.721 0.915 0.877 0.900 0.500 CB 0.657 Z: 7 5.751 2.230 -0.133 0.631 1.000 0.500 CB 1.073 10 residues pruned to eliminate duplicates Z: 15 10.086 2.080 0.263 0.425 0.857 0.500 CB 1.293 Z: 6 9.925 1.894 0.230 0.766 1.000 1.000 O 1.505 6 residues pruned to eliminate duplicates Z: 8 14.475 2.065 0.309 0.853 1.000 0.857 CB 1.496 8 residues pruned to eliminate duplicates Z: 9 3.174 1.546 0.584 0.281 0.875 0.500 CB 0.670 Z: 8 6.401 1.908 0.149 0.747 0.714 0.571 CB 1.238 Z: 7 14.736 2.238 0.603 0.853 0.833 0.667 CB 1.487 7 residues pruned to eliminate duplicates Z: 10 11.878 1.821 0.538 0.812 0.778 0.667 N 1.384 8 residues pruned to eliminate duplicates Z: 7 3.090 1.704 0.539 0.335 0.667 0.667 CB 0.864 Z: 6 8.182 1.993 0.211 0.596 1.000 0.400 CB 1.383 6 residues pruned to eliminate duplicates Z: 10 9.155 1.726 0.465 0.590 0.778 0.444 CB 1.424 10 residues pruned to eliminate duplicates Z: 8 3.936 1.816 0.255 0.761 0.714 0.571 CB 0.725 8 residues pruned to eliminate duplicates Z: 7 4.255 1.915 -0.032 0.528 1.000 0.500 CB 0.912 Z: 9 13.215 2.058 0.347 0.739 0.875 0.625 CB 1.555 22 residues pruned to eliminate duplicates Z: 8 6.293 1.783 0.030 0.556 0.857 0.429 CB 1.430 Z: 7 11.500 1.824 0.440 0.842 1.000 0.500 N 1.332 7 residues pruned to eliminate duplicates 6 1.876 1.732 0.413 0.372 0.800 0.400 CB 0.491 ? Z: 10 12.478 2.047 0.383 0.599 0.889 0.444 CB 1.505 10 residues pruned to eliminate duplicates Z: 9 21.680 2.119 1.057 0.835 0.875 0.750 N 1.505 10 residues pruned to eliminate duplicates Z: 11 11.010 2.081 0.462 0.517 0.800 0.700 CB 1.406 11 residues pruned to eliminate duplicates Z: 12 17.351 2.057 0.659 0.776 0.818 0.545 CB 1.468 16 residues pruned to eliminate duplicates Z: 10 11.307 1.908 0.726 0.755 0.778 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 8 2.152 1.511 0.247 0.361 0.857 0.286 CB 0.584 Z: 9 3.373 1.749 0.369 0.211 0.750 0.375 CB 0.934 Z: 8 6.069 1.667 0.334 0.770 0.714 0.429 O 1.138 8 residues pruned to eliminate duplicates Z: 9 6.605 1.777 0.098 0.559 0.875 0.375 CB 1.291 9 residues pruned to eliminate duplicates Z: 6 4.307 1.447 0.253 0.472 1.000 0.600 CB 1.093 Z: 12 15.996 1.661 0.531 0.864 1.000 0.727 O 1.391 12 residues pruned to eliminate duplicates Z: 6 6.162 2.190 0.079 0.410 1.000 0.600 CB 1.282 Z: 18 5.097 1.599 0.360 0.204 0.706 0.294 CB 1.144 Z: 6 5.752 1.798 0.471 0.649 1.000 0.800 CB 0.846 Z: 7 4.289 1.943 0.253 0.451 0.833 0.667 CB 0.908 7 residues pruned to eliminate duplicates Z: 8 9.517 2.256 0.206 0.585 0.714 0.571 N 1.705 6 residues pruned to eliminate duplicates Z: 7 3.544 1.885 -0.071 0.374 0.833 0.500 CB 1.135 Z: 8 6.721 1.964 0.211 0.310 0.857 0.571 CB 1.539 15 residues pruned to eliminate duplicates Z: 8 6.154 1.745 -0.133 0.867 1.000 0.714 CB 1.124 8 residues pruned to eliminate duplicates Z: 9 10.306 2.105 0.597 0.673 1.000 0.875 CB 0.924 9 residues pruned to eliminate duplicates Z: 9 9.921 1.729 0.958 0.729 0.750 0.625 CB 1.124 26 residues pruned to eliminate duplicates Z: 7 6.506 1.940 0.675 0.592 0.833 0.500 CB 0.899 Z: 8 3.226 1.555 0.193 0.406 0.714 0.714 CB 1.017 Z: 8 5.004 2.135 1.004 0.652 0.714 0.429 CB 0.537 8 residues pruned to eliminate duplicates 6 1.436 1.172 0.384 0.292 0.800 0.600 CB 0.625 ? Z: 7 14.999 2.186 0.618 0.843 1.000 0.167 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 4.149 1.924 0.795 0.634 0.400 0.400 CB 1.185 Z: 8 4.506 1.989 0.426 0.267 0.714 0.429 C 1.096 7 residues pruned to eliminate duplicates Z: 6 3.805 2.159 -0.204 0.445 0.800 0.600 N 1.309 6 residues pruned to eliminate duplicates Z: 10 16.751 1.856 0.440 0.852 1.000 0.667 CA 1.546 10 residues pruned to eliminate duplicates Z: 10 3.907 1.553 0.348 0.275 0.778 0.667 CB 1.032 9 residues pruned to eliminate duplicates Z: 7 9.708 2.222 0.892 0.587 0.667 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 6 2.212 1.300 0.403 0.326 0.800 0.400 CB 0.821 Z: 9 17.510 2.029 1.018 0.834 0.750 0.625 CA 1.511 9 residues pruned to eliminate duplicates Z: 12 10.851 1.751 0.822 0.725 0.818 0.455 CB 1.023 12 residues pruned to eliminate duplicates Z: 7 5.409 1.505 0.480 0.488 1.000 0.667 CB 1.004 Z: 8 6.871 1.903 0.157 0.425 0.857 0.143 N 1.488 8 residues pruned to eliminate duplicates Z: 6 2.549 1.243 0.805 0.527 0.600 0.600 O 0.825 Z: 9 3.679 1.871 0.024 0.383 0.625 0.625 N 1.230 Z: 7 3.139 1.423 -0.142 0.697 0.833 0.500 CB 1.052 5 residues pruned to eliminate duplicates Z: 11 4.295 1.759 0.273 0.422 0.700 0.300 CB 0.941 7 residues pruned to eliminate duplicates Z: 8 8.352 1.922 0.104 0.742 0.857 0.857 CB 1.397 Z: 7 6.594 2.043 0.812 0.262 0.667 0.333 CB 1.432 Z: 11 24.896 2.263 0.661 0.761 1.000 0.600 CB 1.661 15 residues pruned to eliminate duplicates Z: 9 5.191 1.791 0.094 0.453 0.875 0.500 CB 1.123 Z: 13 8.379 1.909 0.576 0.485 0.583 0.417 CB 1.400 13 residues pruned to eliminate duplicates Z: 8 5.055 1.525 0.611 0.347 0.714 0.714 N 1.285 Z: 13 11.061 1.990 0.411 0.481 0.750 0.500 CB 1.546 13 residues pruned to eliminate duplicates Z: 10 4.504 1.456 0.280 0.421 0.889 0.333 CB 0.984 7 residues pruned to eliminate duplicates Z: 8 4.316 1.664 0.353 0.200 0.857 0.429 CB 1.208 Z: 9 8.786 1.774 0.338 0.601 0.875 0.500 CB 1.358 Z: 10 8.117 1.950 0.163 0.542 0.778 0.444 N 1.473 8 residues pruned to eliminate duplicates Z: 10 9.999 1.961 0.346 0.489 0.889 0.444 CB 1.436 9 residues pruned to eliminate duplicates Z: 6 2.756 1.871 0.668 0.114 0.600 0.400 CB 1.071 6 residues pruned to eliminate duplicates Z: 10 9.051 1.819 0.238 0.455 0.889 0.444 N 1.579 10 residues pruned to eliminate duplicates Z: 12 14.600 2.077 0.297 0.528 0.909 0.636 CB 1.749 16 residues pruned to eliminate duplicates Z: 9 2.299 1.535 0.419 0.153 0.500 0.250 C 1.144 8 1.997 1.829 0.388 0.281 0.429 0.286 CB 0.889 ? Z: 8 3.012 1.410 0.024 0.562 0.857 0.714 CB 0.867 Z: 6 4.846 1.630 0.600 0.436 1.000 0.400 CB 0.888 Z: 11 15.189 2.094 0.412 0.554 0.900 0.600 CB 1.714 11 residues pruned to eliminate duplicates Z: 11 10.751 1.883 0.443 0.546 0.900 0.600 CB 1.328 9 residues pruned to eliminate duplicates Z: 11 7.482 1.986 0.397 0.375 0.800 0.400 CB 1.218 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.015 1.787 0.090 0.458 1.000 0.000 CB 1.316 5 residues pruned to eliminate duplicates Z: 6 5.336 1.633 -0.185 0.713 1.000 0.600 CA 1.478 Z: 8 7.638 1.922 0.433 0.580 0.857 0.429 CB 1.133 7 residues pruned to eliminate duplicates Z: 9 9.638 1.765 0.600 0.701 1.000 0.500 CB 1.004 8 residues pruned to eliminate duplicates Z: 7 9.694 2.027 0.647 0.659 0.833 0.500 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 8.780 2.042 0.834 0.484 0.833 0.333 CB 1.167 7 residues pruned to eliminate duplicates Z: 6 5.632 1.825 0.356 0.619 0.800 0.600 CB 1.137 6 residues pruned to eliminate duplicates Z: 8 5.742 1.786 0.559 0.579 0.857 0.286 CB 0.843 8 residues pruned to eliminate duplicates Z: 10 5.389 1.807 0.083 0.440 0.889 0.333 CB 1.098 7 residues pruned to eliminate duplicates Z: 6 3.501 2.059 0.041 0.484 0.800 0.000 CB 0.928 6 residues pruned to eliminate duplicates Z: 16 12.911 2.036 0.480 0.544 0.933 0.400 CB 1.136 16 residues pruned to eliminate duplicates Z: 14 10.981 1.935 0.393 0.467 0.923 0.308 N 1.266 15 residues pruned to eliminate duplicates Z: 11 23.050 2.300 0.776 0.768 0.900 0.500 CB 1.563 11 residues pruned to eliminate duplicates Z: 11 18.573 2.234 1.150 0.510 0.800 0.500 CB 1.514 11 residues pruned to eliminate duplicates Z: 14 17.371 2.138 0.844 0.575 0.846 0.538 CB 1.344 14 residues pruned to eliminate duplicates Z: 11 18.068 2.225 0.702 0.654 1.000 0.800 CB 1.308 11 residues pruned to eliminate duplicates Z: 34 13.231 1.884 0.483 0.416 0.727 0.212 CB 1.238 32 residues pruned to eliminate duplicates Z: 10 20.632 2.270 0.827 0.667 1.000 0.333 CB 1.421 10 residues pruned to eliminate duplicates Z: 9 15.329 2.292 0.739 0.513 0.750 0.375 CB 1.789 9 residues pruned to eliminate duplicates Z: 8 19.356 2.129 1.265 0.534 0.857 0.286 CB 1.713 8 residues pruned to eliminate duplicates Z: 9 12.837 2.048 0.858 0.675 0.875 0.250 CB 1.160 9 residues pruned to eliminate duplicates Z: 6 8.497 2.326 0.647 0.574 0.600 0.400 N 1.539 6 residues pruned to eliminate duplicates Z: 13 11.132 1.990 0.355 0.543 0.667 0.417 CB 1.715 13 residues pruned to eliminate duplicates Z: 9 4.827 2.200 0.290 0.403 0.500 0.125 N 1.332 9 residues pruned to eliminate duplicates Z: 12 16.032 2.207 0.537 0.602 0.727 0.545 CB 1.778 12 residues pruned to eliminate duplicates Z: 13 11.268 1.977 0.655 0.531 0.583 0.333 CB 1.653 13 residues pruned to eliminate duplicates Z: 9 18.008 2.312 0.507 0.703 0.875 0.375 CB 1.737 9 residues pruned to eliminate duplicates Z: 6 9.165 1.920 0.842 0.527 0.800 0.400 O 1.410 6 residues pruned to eliminate duplicates Z: 13 13.673 2.151 0.767 0.559 0.667 0.250 CB 1.472 13 residues pruned to eliminate duplicates Z: 11 20.820 2.049 1.018 0.690 0.900 0.600 CB 1.486 9 residues pruned to eliminate duplicates Z: 10 22.279 2.103 0.882 0.792 0.889 0.556 CB 1.635 10 residues pruned to eliminate duplicates Z: 9 14.322 2.070 0.536 0.742 0.750 0.500 CB 1.710 9 residues pruned to eliminate duplicates Z: 9 13.487 2.014 0.766 0.733 0.875 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 9 7.046 1.979 0.141 0.598 0.625 0.125 CB 1.608 9 residues pruned to eliminate duplicates Z: 17 10.087 1.654 0.336 0.475 0.875 0.375 N 1.338 14 residues pruned to eliminate duplicates Z: 8 13.493 2.173 0.179 0.760 1.000 0.571 CB 1.581 12 residues pruned to eliminate duplicates Z: 8 10.845 2.232 0.002 0.724 1.000 0.429 CB 1.497 8 residues pruned to eliminate duplicates Z: 9 16.810 2.296 0.729 0.562 0.875 0.375 N 1.611 9 residues pruned to eliminate duplicates Z: 10 12.819 2.338 0.418 0.773 0.778 0.556 CB 1.301 10 residues pruned to eliminate duplicates Z: 8 11.933 2.259 0.555 0.489 0.857 0.429 N 1.514 Z: 12 9.170 1.890 0.732 0.604 0.727 0.455 CB 1.051 20 residues pruned to eliminate duplicates Z: 9 15.304 2.287 0.468 0.780 0.875 0.625 CB 1.439 11 residues pruned to eliminate duplicates Z: 10 20.666 2.289 0.533 0.778 1.000 0.556 CB 1.537 9 residues pruned to eliminate duplicates Z: 12 18.775 2.132 0.540 0.792 1.000 0.636 CB 1.335 13 residues pruned to eliminate duplicates Z: 12 20.307 2.135 0.712 0.822 0.909 0.545 CB 1.394 12 residues pruned to eliminate duplicates Z: 10 9.947 2.220 0.296 0.661 0.778 0.444 CB 1.276 10 residues pruned to eliminate duplicates Z: 10 8.119 2.049 0.279 0.500 0.778 0.222 CB 1.328 10 residues pruned to eliminate duplicates Z: 12 11.257 2.101 0.039 0.558 1.000 0.364 CB 1.469 12 residues pruned to eliminate duplicates Z: 14 9.552 1.846 0.307 0.442 0.769 0.231 N 1.514 14 residues pruned to eliminate duplicates Z: 9 9.878 1.980 0.632 0.488 0.750 0.125 CB 1.459 9 residues pruned to eliminate duplicates Z: 12 6.446 2.033 0.549 0.338 0.455 0.182 N 1.620 12 residues pruned to eliminate duplicates Z: 7 2.374 2.039 0.592 0.593 0.333 0.000 N 0.819 7 residues pruned to eliminate duplicates Z: 13 12.387 2.010 0.425 0.605 0.750 0.417 CB 1.506 13 residues pruned to eliminate duplicates Z: 8 7.210 1.855 0.223 0.735 0.857 0.714 CB 1.134 6 residues pruned to eliminate duplicates Z: 7 6.904 2.100 0.317 0.702 0.833 0.667 CB 1.017 7 residues pruned to eliminate duplicates Z: 9 8.967 1.837 0.287 0.587 0.875 0.500 CB 1.410 8 residues pruned to eliminate duplicates Z: 8 7.707 1.766 0.090 0.759 1.000 0.714 N 1.202 4 residues pruned to eliminate duplicates Z: 15 15.550 1.740 0.419 0.799 0.929 0.643 N 1.395 14 residues pruned to eliminate duplicates Z: 12 14.687 1.881 0.156 0.800 1.000 0.636 CB 1.566 12 residues pruned to eliminate duplicates Z: 16 13.651 1.920 0.210 0.807 0.867 0.533 CB 1.339 31 residues pruned to eliminate duplicates Z: 17 13.043 2.155 0.360 0.357 0.812 0.375 CB 1.598 21 residues pruned to eliminate duplicates Z: 6 3.093 1.706 0.220 0.279 0.800 0.400 CB 1.067 6 residues pruned to eliminate duplicates Z: 10 10.056 2.208 0.032 0.594 0.889 0.444 CB 1.513 10 residues pruned to eliminate duplicates Z: 9 7.829 2.196 -0.004 0.575 0.875 0.500 CB 1.346 9 residues pruned to eliminate duplicates Z: 10 13.767 2.246 0.326 0.636 0.889 0.556 CB 1.526 10 residues pruned to eliminate duplicates Z: 16 11.290 2.082 0.151 0.451 0.800 0.533 N 1.599 16 residues pruned to eliminate duplicates Z: 15 11.254 2.177 0.187 0.463 0.714 0.429 CB 1.692 15 residues pruned to eliminate duplicates Z: 19 12.080 2.146 0.216 0.448 0.722 0.278 CB 1.593 19 residues pruned to eliminate duplicates Z: 17 12.408 2.168 0.344 0.469 0.750 0.312 CB 1.465 17 residues pruned to eliminate duplicates Z: 19 10.696 1.999 0.138 0.384 0.778 0.389 CB 1.612 19 residues pruned to eliminate duplicates Z: 23 12.079 1.980 0.390 0.387 0.727 0.545 CB 1.451 18 residues pruned to eliminate duplicates Z: 9 11.059 1.879 0.412 0.676 0.875 0.500 N 1.432 12 residues pruned to eliminate duplicates Z: 10 13.608 1.843 0.681 0.736 0.889 0.444 CB 1.333 10 residues pruned to eliminate duplicates Z: 9 8.960 1.974 0.090 0.745 0.875 0.875 CB 1.351 9 residues pruned to eliminate duplicates Z: 20 16.256 2.122 0.432 0.487 0.789 0.474 CB 1.574 20 residues pruned to eliminate duplicates Z: 19 19.708 2.130 0.435 0.552 0.889 0.556 CB 1.625 20 residues pruned to eliminate duplicates Z: 8 8.081 2.177 0.194 0.564 1.000 0.286 CB 1.105 Z: 12 9.892 2.011 0.081 0.609 0.909 0.727 CB 1.361 8 residues pruned to eliminate duplicates Z: 7 7.626 2.061 0.148 0.561 1.000 0.500 CB 1.240 7 residues pruned to eliminate duplicates Z: 8 6.614 2.035 0.138 0.502 1.000 0.571 CB 1.078 8 residues pruned to eliminate duplicates Z: 12 11.760 2.125 0.232 0.608 0.818 0.636 CB 1.494 23 residues pruned to eliminate duplicates Z: 11 12.722 2.335 0.061 0.612 0.900 0.700 CB 1.622 11 residues pruned to eliminate duplicates Z: 12 9.918 2.248 0.190 0.388 0.909 0.455 CB 1.384 12 residues pruned to eliminate duplicates Z: 21 19.811 2.194 0.343 0.481 0.950 0.500 CB 1.613 40 residues pruned to eliminate duplicates Z: 12 9.431 1.828 0.668 0.572 0.545 0.364 N 1.596 12 residues pruned to eliminate duplicates Z: 14 12.832 2.274 0.328 0.526 0.769 0.538 CB 1.493 14 residues pruned to eliminate duplicates Z: 23 17.681 2.171 0.349 0.507 0.864 0.500 CB 1.481 23 residues pruned to eliminate duplicates Z: 21 16.740 2.242 0.338 0.480 0.850 0.450 CB 1.499 21 residues pruned to eliminate duplicates Z: 10 13.710 2.136 0.400 0.567 0.889 0.556 CB 1.611 10 residues pruned to eliminate duplicates Z: 23 13.728 2.120 0.335 0.420 0.818 0.455 CB 1.373 23 residues pruned to eliminate duplicates Z: 12 11.220 1.859 0.674 0.514 0.909 0.636 CB 1.180 12 residues pruned to eliminate duplicates Z: 23 13.675 2.087 0.413 0.459 0.864 0.545 CB 1.194 23 residues pruned to eliminate duplicates Z: 13 8.696 1.910 0.615 0.478 0.833 0.667 CB 0.999 13 residues pruned to eliminate duplicates Z: 23 12.535 2.131 0.320 0.425 0.864 0.409 CB 1.189 23 residues pruned to eliminate duplicates Z: 10 14.401 2.110 0.459 0.597 1.000 0.444 CB 1.421 10 residues pruned to eliminate duplicates Z: 10 10.127 1.945 0.193 0.732 0.889 0.667 CB 1.328 10 residues pruned to eliminate duplicates Z: 9 5.794 2.021 0.648 0.263 0.750 0.625 N 1.075 Z: 14 20.224 1.980 0.908 0.777 0.846 0.769 CB 1.374 21 residues pruned to eliminate duplicates Z: 15 26.988 2.047 1.000 0.821 0.857 0.714 CB 1.556 16 residues pruned to eliminate duplicates Z: 13 17.338 1.967 0.994 0.782 0.750 0.500 CB 1.327 13 residues pruned to eliminate duplicates Z: 13 15.134 2.084 0.853 0.624 0.667 0.500 N 1.510 13 residues pruned to eliminate duplicates Z: 14 20.706 1.999 1.057 0.773 0.846 0.462 CB 1.297 14 residues pruned to eliminate duplicates Z: 8 11.456 1.998 0.745 0.642 0.857 0.143 CA 1.269 8 residues pruned to eliminate duplicates Z: 12 16.271 1.969 0.921 0.654 0.909 0.545 CB 1.236 12 residues pruned to eliminate duplicates Z: 11 21.509 2.046 1.019 0.881 0.900 0.400 CB 1.325 11 residues pruned to eliminate duplicates Z: 11 18.272 1.907 0.587 0.768 1.000 0.700 N 1.505 11 residues pruned to eliminate duplicates Z: 10 4.693 1.873 0.458 0.370 0.667 0.444 CB 0.987 10 residues pruned to eliminate duplicates Z: 14 16.874 2.021 0.637 0.484 0.923 0.385 CB 1.556 14 residues pruned to eliminate duplicates Z: 12 9.663 1.940 0.518 0.467 0.818 0.364 CB 1.250 12 residues pruned to eliminate duplicates Z: 10 7.862 2.091 0.599 0.356 0.778 0.444 CB 1.177 10 residues pruned to eliminate duplicates 144 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 9 D: 11 E: 8 F: 11 G: 34 H: 19 I: 21 J: 16 CC for partial structure against native data = 9.83 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.726, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.852, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.871, Connect. = 0.776 for dens.mod. cycle 3 = 0.300, Contrast = 0.846, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.814, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.801, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.791, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.782, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.775, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2109 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 425 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.072 2.196 0.097 0.646 0.800 0.800 CB 1.837 B: 7 7.401 2.014 -0.075 0.692 0.833 0.833 CA 1.633 C: 7 14.907 2.238 0.710 0.732 1.000 0.833 CB 1.291 D: 6 4.818 2.203 -0.179 0.806 1.000 0.800 CB 0.913 6 residues pruned to eliminate duplicates E: 8 8.947 1.859 0.341 0.497 1.000 0.571 CB 1.360 F: 10 6.857 1.722 0.623 0.725 0.778 0.667 CB 0.858 G: 9 12.326 1.992 0.554 0.557 1.000 0.375 CB 1.333 7 residues pruned to eliminate duplicates H: 8 7.713 1.805 0.156 0.472 1.000 0.286 N 1.437 I: 6 3.330 1.742 0.401 0.467 0.600 0.400 CB 1.051 J: 6 6.867 2.001 0.518 0.732 0.800 0.600 CA 1.026 K: 8 5.143 1.843 0.047 0.524 0.714 0.714 CA 1.377 L: 11 7.243 1.964 -0.006 0.524 0.700 0.500 CB 1.635 8 residues pruned to eliminate duplicates M: 7 3.084 1.822 0.091 0.302 0.667 0.333 CB 1.185 N: 8 4.356 1.776 -0.033 0.503 0.714 0.143 CB 1.338 O: 6 5.132 1.843 0.117 0.626 1.000 0.400 CB 0.990 P: 8 6.931 1.858 0.202 0.405 0.857 0.286 N 1.511 8 residues pruned to eliminate duplicates Q: 8 6.867 1.965 0.409 0.774 0.714 0.714 CB 1.030 8 residues pruned to eliminate duplicates R: 11 6.759 1.912 -0.045 0.537 0.900 0.600 CB 1.254 8 residues pruned to eliminate duplicates S: 7 4.671 1.847 0.081 0.540 0.833 0.500 CB 1.102 7 residues pruned to eliminate duplicates T: 8 8.833 2.070 0.493 0.577 0.857 0.571 CB 1.170 5 residues pruned to eliminate duplicates U: 8 8.811 1.836 1.021 0.654 0.571 0.429 CB 1.361 V: 10 10.156 1.924 0.244 0.716 0.889 0.444 CB 1.309 W: 7 3.833 1.891 0.103 0.502 0.667 0.333 N 1.123 X: 8 13.218 1.737 1.018 0.706 1.000 0.571 CA 1.181 Y: 9 6.231 1.941 0.692 0.232 0.625 0.375 CB 1.466 Z: 9 11.425 1.721 0.335 0.787 1.000 0.750 CB 1.365 Z: 7 4.371 1.709 0.100 0.760 1.000 0.667 N 0.754 7 residues pruned to eliminate duplicates Z: 6 3.346 1.920 -0.052 0.380 0.800 0.400 CB 1.166 Z: 9 5.868 1.647 0.595 0.785 0.875 0.875 CB 0.702 Z: 8 2.709 1.765 0.186 0.267 0.571 0.286 CB 1.115 Z: 9 14.755 2.041 0.512 0.610 1.000 0.625 CB 1.522 14 residues pruned to eliminate duplicates Z: 7 4.471 1.902 -0.253 0.591 1.000 0.500 CB 1.178 Z: 7 11.266 1.883 0.496 0.747 1.000 0.667 CB 1.309 6 residues pruned to eliminate duplicates Z: 7 6.154 2.107 -0.281 0.692 0.833 0.833 CB 1.670 7 residues pruned to eliminate duplicates Z: 8 18.248 1.904 1.179 0.820 1.000 0.857 N 1.259 6 residues pruned to eliminate duplicates Z: 11 8.259 1.714 0.393 0.677 0.800 0.500 CB 1.161 Z: 10 7.380 2.020 0.482 0.682 0.667 0.333 CB 1.043 10 residues pruned to eliminate duplicates Z: 11 8.374 1.461 0.458 0.731 1.000 0.300 CB 1.010 Z: 8 6.916 1.772 0.434 0.196 1.000 0.143 N 1.477 Z: 9 5.021 1.766 -0.100 0.406 0.875 0.625 CB 1.410 8 residues pruned to eliminate duplicates Z: 7 10.717 1.774 0.823 0.752 0.833 0.667 CA 1.297 7 residues pruned to eliminate duplicates Z: 10 13.070 1.808 0.912 0.779 0.889 0.889 CB 1.109 10 residues pruned to eliminate duplicates 6 1.125 1.398 -0.038 0.379 0.800 0.400 CB 0.532 ? Z: 8 10.092 1.817 0.847 0.682 0.857 0.571 CA 1.121 8 residues pruned to eliminate duplicates Z: 7 6.996 2.136 -0.110 0.689 0.833 0.833 CB 1.516 6 residues pruned to eliminate duplicates Z: 9 3.810 1.642 0.182 0.627 0.875 0.375 CB 0.704 Z: 8 5.583 1.509 0.463 0.677 0.857 0.429 O 0.948 5 residues pruned to eliminate duplicates Z: 7 9.609 1.930 0.409 0.388 1.000 0.667 CA 1.624 Z: 7 3.287 2.014 0.183 0.374 0.833 0.667 CB 0.773 Z: 6 4.524 1.798 0.191 0.550 1.000 1.000 N 0.899 Z: 9 5.541 1.797 0.627 0.312 0.625 0.375 CB 1.320 Z: 6 2.661 1.864 -0.272 0.501 0.800 0.400 CB 1.096 6 residues pruned to eliminate duplicates Z: 8 13.507 1.693 0.980 0.739 1.000 0.714 N 1.229 5 residues pruned to eliminate duplicates Z: 11 8.890 1.960 0.405 0.653 0.900 0.300 CB 0.984 10 residues pruned to eliminate duplicates Z: 10 3.863 2.020 0.047 0.388 0.889 0.556 CB 0.771 Z: 9 6.004 1.731 0.540 0.773 0.875 0.625 CB 0.715 Z: 8 17.375 1.843 0.854 0.848 0.857 0.286 O 1.664 11 residues pruned to eliminate duplicates Z: 6 5.879 1.516 0.641 0.466 1.000 0.600 CB 1.095 Z: 11 16.822 1.954 1.403 0.805 0.800 0.500 CB 1.085 11 residues pruned to eliminate duplicates Z: 6 4.014 1.726 0.461 0.430 0.600 0.400 CA 1.276 6 1.681 1.217 0.223 0.624 0.800 0.200 CB 0.561 ? Z: 8 2.694 1.689 0.585 0.289 0.571 0.429 CB 0.843 Z: 9 10.167 1.742 0.649 0.807 1.000 0.875 CB 0.957 9 residues pruned to eliminate duplicates Z: 7 8.221 1.892 -0.058 0.895 1.000 1.000 CB 1.350 7 residues pruned to eliminate duplicates Z: 9 15.780 2.105 0.785 0.829 0.875 0.500 CB 1.277 7 residues pruned to eliminate duplicates Z: 6 8.946 2.080 0.795 0.377 0.800 0.200 CA 1.526 Z: 12 7.300 1.882 0.188 0.473 0.727 0.545 O 1.390 Z: 9 7.187 1.818 0.757 0.504 0.750 0.750 CB 1.057 9 residues pruned to eliminate duplicates Z: 10 2.666 1.623 0.207 0.224 0.889 0.444 CB 0.706 Z: 6 3.080 1.464 0.347 0.658 0.800 0.800 CB 0.754 Z: 7 4.507 1.536 0.170 0.544 0.833 0.333 CB 1.178 Z: 8 2.515 1.738 0.079 0.162 0.714 0.286 CB 1.071 Z: 8 3.840 1.831 0.263 0.230 0.714 0.143 CB 1.204 7 0.977 1.793 0.479 0.247 0.500 0.500 CB 0.403 ? Z: 11 9.490 1.983 0.699 0.477 0.800 0.500 CB 1.140 8 residues pruned to eliminate duplicates Z: 9 9.466 1.828 0.208 0.807 1.000 0.500 N 1.159 Z: 7 3.401 1.384 0.078 0.530 1.000 0.667 N 0.903 Z: 6 8.436 2.003 0.291 0.498 1.000 0.800 CB 1.462 6 residues pruned to eliminate duplicates Z: 6 3.532 1.758 -0.016 0.737 0.600 0.600 N 1.230 Z: 11 3.787 1.351 0.209 0.312 0.800 0.200 CB 1.129 Z: 8 4.477 1.646 0.627 0.426 0.857 0.714 CB 0.796 Z: 10 4.604 1.820 0.014 0.419 0.889 0.444 CB 1.018 Z: 7 4.727 1.725 0.070 0.676 0.833 0.833 CB 1.066 6 residues pruned to eliminate duplicates Z: 11 7.437 2.079 0.192 0.355 0.600 0.500 CB 1.850 Z: 7 4.345 1.731 0.196 0.578 0.833 0.667 N 0.953 Z: 6 3.386 1.571 0.420 0.460 0.800 0.600 O 0.884 Z: 7 5.981 1.962 0.237 0.449 0.833 0.500 CB 1.272 7 residues pruned to eliminate duplicates Z: 6 8.003 1.762 0.588 0.490 1.000 0.400 CA 1.292 6 residues pruned to eliminate duplicates Z: 6 5.949 1.578 0.237 0.724 1.000 0.600 CB 1.114 Z: 8 8.096 1.869 0.619 0.725 0.857 0.571 CB 0.963 Z: 11 8.338 1.972 0.153 0.520 0.900 0.700 CB 1.263 11 residues pruned to eliminate duplicates Z: 6 4.863 1.485 0.243 0.713 1.000 0.800 C 0.972 8 1.953 1.397 0.276 0.169 0.714 0.429 CB 0.867 ? Z: 6 6.503 1.653 0.333 0.665 1.000 0.600 O 1.133 Z: 6 3.770 1.384 0.584 0.323 0.800 0.400 O 1.169 Z: 10 2.510 1.545 0.362 0.221 0.667 0.222 O 0.827 Z: 10 4.914 1.545 0.496 0.345 0.667 0.556 C 1.258 Z: 6 4.757 1.444 0.323 0.444 1.000 0.400 CA 1.179 Z: 16 8.807 1.856 -0.011 0.423 0.867 0.467 CB 1.548 22 residues pruned to eliminate duplicates Z: 17 5.502 1.647 0.432 0.186 0.750 0.250 CB 1.134 Z: 10 5.003 1.608 0.469 0.358 0.778 0.333 N 1.058 Z: 11 14.634 2.032 0.460 0.827 0.900 0.600 CB 1.306 9 residues pruned to eliminate duplicates Z: 6 4.084 1.814 -0.144 0.286 1.000 0.400 O 1.496 Z: 7 4.582 1.745 0.452 0.417 0.833 0.667 N 0.966 7 residues pruned to eliminate duplicates Z: 15 10.174 1.748 0.765 0.337 0.714 0.429 CB 1.473 Z: 7 2.881 1.405 0.268 0.401 1.000 0.667 CB 0.733 Z: 7 6.516 1.717 0.125 0.698 0.833 0.833 CA 1.380 7 residues pruned to eliminate duplicates Z: 7 2.954 1.399 0.160 0.440 0.833 0.167 O 0.949 Z: 9 6.535 1.724 0.482 0.382 1.000 0.250 CB 1.025 Z: 7 2.909 1.661 0.423 0.592 0.833 0.500 CB 0.552 Z: 7 2.089 1.643 0.102 0.187 0.667 0.667 N 1.030 Using tripeptides from previous cycle as seeds Z: 9 4.815 1.846 -0.009 0.615 0.625 0.250 N 1.334 16 residues pruned to eliminate duplicates Z: 9 7.831 1.960 -0.022 0.515 0.875 0.500 O 1.627 7 residues pruned to eliminate duplicates Z: 6 2.754 1.388 0.464 0.322 0.800 0.200 N 0.922 Z: 6 7.224 1.855 -0.062 0.703 1.000 0.600 N 1.542 6 residues pruned to eliminate duplicates Z: 7 2.929 1.848 -0.038 0.527 0.833 0.333 CB 0.786 7 residues pruned to eliminate duplicates Z: 6 4.772 1.774 0.114 0.550 0.800 0.200 CA 1.286 6 residues pruned to eliminate duplicates Z: 6 5.402 2.007 0.152 0.400 0.800 0.400 CA 1.452 7 residues pruned to eliminate duplicates Z: 9 11.294 1.825 0.655 0.705 1.000 0.375 CB 1.098 8 residues pruned to eliminate duplicates Z: 9 10.642 1.800 0.662 0.686 1.000 0.375 CB 1.060 9 residues pruned to eliminate duplicates Z: 8 10.454 1.903 0.475 0.521 1.000 0.571 CA 1.378 8 residues pruned to eliminate duplicates Z: 8 12.049 1.898 0.634 0.646 1.000 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 10 10.590 2.098 0.591 0.424 0.778 0.333 N 1.472 10 residues pruned to eliminate duplicates Z: 10 9.748 2.088 0.715 0.389 0.667 0.444 CB 1.530 10 residues pruned to eliminate duplicates Z: 8 19.665 2.217 0.899 0.751 0.857 0.286 CA 1.647 10 residues pruned to eliminate duplicates Z: 9 20.568 2.092 0.884 0.888 0.875 0.750 CA 1.519 9 residues pruned to eliminate duplicates Z: 8 18.704 2.117 0.977 0.827 0.857 0.429 N 1.485 8 residues pruned to eliminate duplicates Z: 7 9.130 2.047 0.844 0.685 0.667 0.500 N 1.250 7 residues pruned to eliminate duplicates Z: 9 10.935 1.984 1.163 0.625 0.750 0.500 N 1.068 6 residues pruned to eliminate duplicates Z: 10 15.663 1.911 0.976 0.694 1.000 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 19.857 1.958 0.999 0.770 1.000 0.500 CB 1.412 10 residues pruned to eliminate duplicates Z: 7 14.300 2.038 0.446 0.739 1.000 0.333 O 1.598 7 residues pruned to eliminate duplicates Z: 9 11.017 1.953 0.188 0.671 1.000 0.500 N 1.434 9 residues pruned to eliminate duplicates Z: 9 7.206 1.920 0.246 0.521 1.000 0.375 N 1.043 9 residues pruned to eliminate duplicates Z: 9 12.293 1.981 0.358 0.586 1.000 0.500 N 1.487 9 residues pruned to eliminate duplicates Z: 9 10.462 1.733 0.450 0.733 0.875 0.500 N 1.365 9 residues pruned to eliminate duplicates Z: 12 7.085 1.577 0.526 0.571 0.818 0.545 CB 1.013 6 residues pruned to eliminate duplicates Z: 7 9.125 2.326 0.010 0.861 0.833 0.667 CB 1.397 10 residues pruned to eliminate duplicates Z: 9 17.321 2.234 0.452 0.784 1.000 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 8 14.899 2.236 0.648 0.605 0.857 0.429 N 1.614 8 residues pruned to eliminate duplicates Z: 13 10.821 1.945 0.287 0.549 0.833 0.417 CB 1.428 13 residues pruned to eliminate duplicates Z: 10 10.968 2.172 0.350 0.724 0.778 0.444 CB 1.310 10 residues pruned to eliminate duplicates Z: 11 16.086 2.135 0.484 0.770 0.900 0.600 CB 1.405 11 residues pruned to eliminate duplicates Z: 11 20.313 2.133 0.790 0.811 0.900 0.800 CB 1.426 11 residues pruned to eliminate duplicates Z: 11 17.386 2.131 0.596 0.746 1.000 0.400 CB 1.297 11 residues pruned to eliminate duplicates Z: 11 11.230 2.166 0.707 0.758 0.700 0.400 CB 1.091 11 residues pruned to eliminate duplicates Z: 10 6.684 1.939 0.024 0.491 0.889 0.444 N 1.274 10 residues pruned to eliminate duplicates Z: 6 9.857 2.081 0.370 0.566 1.000 0.400 N 1.451 6 residues pruned to eliminate duplicates Z: 7 4.358 1.828 0.267 0.524 0.667 0.167 N 1.125 5 residues pruned to eliminate duplicates Z: 11 12.053 1.780 0.646 0.545 0.900 0.300 CB 1.383 11 residues pruned to eliminate duplicates Z: 15 9.572 1.875 0.371 0.444 0.714 0.286 CB 1.477 15 residues pruned to eliminate duplicates Z: 14 6.902 2.052 0.201 0.408 0.615 0.308 CB 1.390 14 residues pruned to eliminate duplicates Z: 13 8.460 2.135 0.054 0.522 0.667 0.250 CB 1.593 14 residues pruned to eliminate duplicates Z: 8 5.605 1.998 0.487 0.386 0.571 0.000 CB 1.408 Z: 10 4.216 1.719 0.395 0.278 0.778 0.333 CB 0.968 10 residues pruned to eliminate duplicates Z: 14 5.894 2.044 0.268 0.196 0.692 0.385 CB 1.309 22 residues pruned to eliminate duplicates Z: 8 3.578 2.082 0.006 0.071 0.857 0.286 CB 1.318 Z: 11 4.407 1.631 0.377 0.500 0.700 0.100 CB 0.887 Z: 8 3.032 1.885 0.192 0.471 0.714 0.000 CB 0.735 8 residues pruned to eliminate duplicates Z: 8 4.128 2.159 0.232 0.332 0.571 0.429 CB 1.234 8 residues pruned to eliminate duplicates Z: 10 13.387 2.194 0.577 0.603 1.000 0.222 CB 1.170 10 residues pruned to eliminate duplicates Z: 8 14.064 1.976 0.733 0.632 0.857 0.286 CB 1.600 8 residues pruned to eliminate duplicates Z: 8 8.197 1.982 0.810 0.582 0.857 0.429 CB 0.932 8 residues pruned to eliminate duplicates Z: 14 11.407 1.895 0.909 0.520 0.846 0.538 CB 1.014 14 residues pruned to eliminate duplicates Z: 7 8.089 2.012 0.675 0.551 0.833 0.333 N 1.119 6 residues pruned to eliminate duplicates Z: 7 7.968 2.017 0.680 0.431 0.833 0.500 N 1.237 7 residues pruned to eliminate duplicates Z: 11 7.428 1.902 -0.033 0.498 0.900 0.600 CB 1.422 11 residues pruned to eliminate duplicates Z: 6 6.500 1.977 0.228 0.447 1.000 0.600 CB 1.265 6 residues pruned to eliminate duplicates Z: 6 4.345 1.809 -0.068 0.533 1.000 0.600 CB 1.116 Z: 8 6.118 1.483 0.733 0.651 0.857 0.429 CB 0.913 6 residues pruned to eliminate duplicates Z: 9 9.859 1.737 0.391 0.695 1.000 0.750 CB 1.207 16 residues pruned to eliminate duplicates Z: 11 6.064 1.512 0.643 0.719 0.800 0.600 CB 0.792 11 residues pruned to eliminate duplicates Z: 13 8.391 1.733 0.599 0.429 0.833 0.417 CB 1.130 13 residues pruned to eliminate duplicates Z: 12 10.367 1.534 0.978 0.652 0.818 0.455 CB 1.093 12 residues pruned to eliminate duplicates Z: 7 8.500 2.132 0.118 0.601 0.833 0.667 N 1.585 Z: 11 13.900 1.973 0.447 0.707 0.900 0.500 N 1.417 22 residues pruned to eliminate duplicates Z: 6 8.227 2.110 0.095 0.750 0.800 0.200 CB 1.593 6 residues pruned to eliminate duplicates Z: 9 6.732 2.247 0.004 0.418 0.750 0.375 N 1.533 9 residues pruned to eliminate duplicates Z: 14 7.933 1.999 0.406 0.264 0.769 0.538 CB 1.332 13 residues pruned to eliminate duplicates Z: 6 7.031 2.013 0.760 0.462 0.800 0.400 N 1.153 6 residues pruned to eliminate duplicates Z: 9 4.736 2.152 0.066 0.378 0.500 0.375 N 1.663 9 residues pruned to eliminate duplicates Z: 15 7.996 2.059 0.131 0.320 0.714 0.214 N 1.568 15 residues pruned to eliminate duplicates Z: 9 4.758 1.704 0.332 0.279 0.750 0.375 CB 1.268 8 residues pruned to eliminate duplicates Z: 8 15.758 1.889 0.585 0.796 1.000 0.857 CB 1.535 12 residues pruned to eliminate duplicates Z: 8 13.507 1.855 0.525 0.816 1.000 0.857 CB 1.372 7 residues pruned to eliminate duplicates Z: 9 14.269 1.949 0.908 0.632 0.875 0.750 CA 1.369 9 residues pruned to eliminate duplicates Z: 11 12.544 1.672 0.890 0.741 0.900 0.700 CB 1.124 9 residues pruned to eliminate duplicates Z: 6 12.053 2.008 0.742 0.593 1.000 0.800 CA 1.410 7 residues pruned to eliminate duplicates Z: 8 7.084 1.744 0.536 0.520 1.000 0.286 CA 0.980 8 residues pruned to eliminate duplicates Z: 11 9.666 2.083 0.476 0.626 0.700 0.700 CA 1.262 Z: 8 11.064 2.155 0.569 0.654 0.714 0.429 CA 1.500 19 residues pruned to eliminate duplicates Z: 10 12.615 1.911 0.692 0.839 0.889 0.556 CA 1.093 7 residues pruned to eliminate duplicates Z: 13 14.365 1.809 1.067 0.793 0.750 0.583 CA 1.144 12 residues pruned to eliminate duplicates Z: 11 17.275 1.992 0.884 0.802 0.700 0.500 CA 1.597 12 residues pruned to eliminate duplicates Z: 12 12.972 1.867 1.028 0.636 0.727 0.364 CA 1.249 12 residues pruned to eliminate duplicates Z: 9 8.381 2.164 0.774 0.632 0.750 0.500 CA 0.910 9 residues pruned to eliminate duplicates Z: 9 13.585 1.982 1.136 0.583 0.875 0.375 CB 1.197 Z: 12 19.043 1.923 1.354 0.763 0.818 0.455 CB 1.227 9 residues pruned to eliminate duplicates Z: 12 11.549 1.502 1.269 0.752 0.818 0.727 CB 0.997 8 residues pruned to eliminate duplicates Z: 8 13.817 1.620 1.111 0.863 0.857 0.714 CB 1.307 8 residues pruned to eliminate duplicates Z: 7 3.806 1.427 0.298 0.349 0.833 0.500 N 1.186 7 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 6 D: 9 E: 6 F: 9 G: 10 H: 15 I: 11 J: 10 K: 10 L: 10 M: 12 N: 11 O: 10 CC for partial structure against native data = 11.48 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.709, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.838, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.867, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.845, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.827, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.813, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.801, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.791, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.782, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.775, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2153 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 415 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.721 2.185 0.112 0.599 0.714 0.286 CA 1.729 B: 6 2.928 1.743 -0.032 0.471 0.800 0.600 CB 0.999 C: 6 7.693 1.826 0.270 0.803 1.000 0.600 CB 1.139 D: 7 6.633 2.141 0.262 0.713 1.000 0.667 CB 0.826 E: 9 17.055 2.086 0.739 0.733 0.875 0.750 CB 1.541 7 residues pruned to eliminate duplicates F: 10 18.913 2.043 0.769 0.752 0.778 0.667 CB 1.793 G: 18 5.915 1.766 0.286 0.227 0.706 0.294 CB 1.231 H: 10 6.093 1.793 0.152 0.643 0.889 0.333 CB 0.967 9 residues pruned to eliminate duplicates I: 8 5.209 1.972 -0.173 0.611 0.857 0.571 CB 1.268 J: 8 16.139 2.209 0.475 0.646 1.000 0.571 CB 1.634 8 residues pruned to eliminate duplicates K: 11 13.281 1.953 0.397 0.762 0.800 0.500 CB 1.524 12 residues pruned to eliminate duplicates L: 8 6.818 1.978 0.089 0.426 0.857 0.714 N 1.508 8 residues pruned to eliminate duplicates M: 10 16.554 2.151 0.695 0.666 1.000 0.444 CB 1.298 N: 7 4.633 2.176 0.305 0.309 0.500 0.500 CB 1.646 O: 10 18.464 1.978 0.641 0.765 0.889 0.667 CB 1.687 P: 10 16.904 1.887 0.699 0.778 1.000 0.556 CB 1.376 Q: 7 12.762 1.862 1.320 0.834 1.000 0.667 CB 0.904 R: 6 4.712 1.873 0.459 0.287 0.800 0.400 CB 1.224 S: 6 4.347 1.974 -0.127 0.699 0.600 0.600 CA 1.569 T: 10 12.498 1.824 0.504 0.700 1.000 0.556 CB 1.266 8 residues pruned to eliminate duplicates U: 10 7.781 1.924 0.029 0.541 1.000 0.556 CB 1.259 V: 6 6.896 1.699 0.509 0.791 0.800 0.800 CB 1.164 6 residues pruned to eliminate duplicates W: 6 10.118 2.076 0.226 0.601 1.000 0.800 CB 1.614 X: 7 9.895 2.202 0.061 0.793 1.000 0.833 CB 1.337 7 residues pruned to eliminate duplicates Y: 7 4.254 1.772 0.355 0.374 0.833 0.667 CB 0.993 Z: 12 17.376 2.092 0.546 0.871 0.818 0.727 CB 1.444 12 residues pruned to eliminate duplicates Z: 6 4.686 1.849 -0.100 0.798 0.800 0.800 O 1.213 Z: 9 10.683 2.130 0.075 0.742 0.875 0.750 CA 1.519 9 residues pruned to eliminate duplicates Z: 8 16.897 1.948 1.377 0.800 0.714 0.429 CB 1.486 7 residues pruned to eliminate duplicates Z: 11 7.857 1.834 0.153 0.385 0.900 0.800 CB 1.474 Z: 8 18.915 2.121 0.731 0.730 1.000 0.714 CB 1.582 8 residues pruned to eliminate duplicates Z: 6 4.118 1.732 0.372 0.422 0.800 0.400 CB 1.051 6 1.524 1.856 0.241 0.294 0.600 0.600 CB 0.621 ? Z: 8 18.987 2.332 1.066 0.875 0.857 0.714 CB 1.264 8 residues pruned to eliminate duplicates Z: 9 9.941 1.894 0.138 0.772 1.000 0.750 CB 1.283 6 residues pruned to eliminate duplicates Z: 6 2.917 1.701 -0.414 0.683 0.800 0.600 CB 1.383 6 residues pruned to eliminate duplicates Z: 9 12.520 2.159 0.576 0.550 0.750 0.375 N 1.652 9 residues pruned to eliminate duplicates Z: 6 12.579 2.195 0.995 0.631 0.800 0.400 N 1.419 6 residues pruned to eliminate duplicates Z: 7 8.720 2.016 0.300 0.838 0.833 0.667 CB 1.218 6 1.433 1.741 0.109 0.585 0.600 0.400 CB 0.510 ? Z: 8 9.225 2.063 0.092 0.733 1.000 0.571 CB 1.255 9 residues pruned to eliminate duplicates Z: 6 3.066 1.880 0.166 0.622 0.800 0.800 N 0.697 Z: 6 6.596 1.785 0.875 0.281 0.800 0.600 CB 1.411 Z: 7 2.829 1.576 0.867 0.248 0.500 0.333 N 1.049 Z: 6 4.430 1.800 0.720 0.353 0.600 0.600 O 1.250 Z: 7 7.524 1.736 0.406 0.824 0.833 0.500 N 1.141 7 residues pruned to eliminate duplicates Z: 8 6.366 1.810 0.466 0.538 0.714 0.286 CB 1.223 Z: 10 5.581 1.827 0.130 0.523 0.889 0.333 CB 0.991 Z: 16 10.640 1.911 0.511 0.314 0.733 0.600 CB 1.594 7 residues pruned to eliminate duplicates Z: 9 6.641 1.801 0.320 0.663 0.750 0.375 N 1.132 Z: 6 4.798 1.456 0.254 0.816 0.800 0.600 CB 1.117 Z: 12 6.205 1.900 -0.001 0.331 0.909 0.364 CB 1.304 12 residues pruned to eliminate duplicates Z: 6 4.700 1.511 0.565 0.382 0.800 0.600 O 1.260 Z: 8 17.296 2.129 1.059 0.698 1.000 0.571 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 18.877 2.255 0.577 0.871 1.000 1.000 CB 1.580 7 residues pruned to eliminate duplicates Z: 7 5.713 1.468 0.495 0.694 0.833 0.500 N 1.067 7 residues pruned to eliminate duplicates Z: 9 5.955 1.865 0.248 0.443 0.875 0.500 CB 1.096 8 residues pruned to eliminate duplicates Z: 10 18.017 1.865 1.123 0.775 0.778 0.222 CB 1.529 9 residues pruned to eliminate duplicates Z: 6 6.568 1.681 0.103 0.825 1.000 0.800 C 1.195 Z: 8 6.489 1.894 0.727 0.752 0.571 0.286 CB 1.048 Z: 7 4.377 1.673 -0.074 0.815 0.833 0.667 CB 1.053 7 residues pruned to eliminate duplicates Z: 7 5.650 1.593 0.019 0.473 1.000 0.333 N 1.460 Z: 6 6.173 1.946 0.096 0.798 1.000 0.600 CB 0.997 6 residues pruned to eliminate duplicates Z: 10 16.074 1.854 0.684 0.866 0.889 0.667 CB 1.413 10 residues pruned to eliminate duplicates Z: 6 2.197 1.511 0.255 0.399 0.800 0.600 CB 0.720 Z: 7 4.209 1.671 0.005 0.494 0.833 0.500 CB 1.236 Z: 6 2.179 1.682 -0.139 0.803 0.600 0.600 N 0.860 6 residues pruned to eliminate duplicates Z: 8 3.328 1.725 0.428 0.210 0.571 0.429 N 1.257 Z: 19 12.420 2.021 0.240 0.475 0.778 0.278 CB 1.540 20 residues pruned to eliminate duplicates Z: 8 3.646 1.443 0.325 0.498 0.714 0.429 CB 1.011 8 residues pruned to eliminate duplicates Z: 10 19.681 1.881 0.899 0.830 1.000 0.889 CA 1.381 9 residues pruned to eliminate duplicates Z: 8 13.117 2.011 0.524 0.828 0.857 0.857 CB 1.421 9 residues pruned to eliminate duplicates Z: 8 4.994 1.551 0.307 0.421 1.000 0.857 CB 1.011 Z: 8 2.335 1.778 0.114 0.143 0.714 0.429 N 0.970 Z: 12 2.476 1.540 0.308 0.239 0.636 0.455 CB 0.788 Z: 8 9.036 1.922 0.310 0.536 0.857 0.714 CB 1.527 8 residues pruned to eliminate duplicates Z: 11 10.680 1.763 0.473 0.813 0.800 0.500 CB 1.238 9 residues pruned to eliminate duplicates Z: 7 5.423 1.461 0.628 0.632 0.833 0.500 N 0.987 Z: 7 7.435 1.834 0.292 0.740 0.667 0.500 N 1.550 Z: 8 7.526 1.820 0.645 0.618 0.714 0.429 CB 1.190 Z: 14 4.765 1.794 0.098 0.304 0.692 0.462 CB 1.205 11 residues pruned to eliminate duplicates Z: 9 10.486 2.077 0.291 0.578 1.000 0.625 CB 1.282 24 residues pruned to eliminate duplicates Z: 8 4.007 1.394 0.247 0.521 0.857 0.429 N 0.996 Z: 6 2.685 1.767 0.122 0.324 0.600 0.400 C 1.225 Z: 11 7.296 1.928 0.092 0.496 0.700 0.700 CB 1.571 12 residues pruned to eliminate duplicates Z: 6 6.754 1.662 0.110 0.699 1.000 0.600 CB 1.367 6 residues pruned to eliminate duplicates Z: 8 3.829 1.590 0.118 0.350 0.714 0.429 C 1.342 8 residues pruned to eliminate duplicates Z: 6 3.539 2.156 0.029 0.554 0.600 0.400 CB 1.128 Z: 6 9.708 1.877 0.537 0.564 1.000 0.800 N 1.415 Z: 7 2.416 1.530 -0.176 0.239 1.000 0.500 CB 1.059 Z: 6 4.103 1.761 0.348 0.662 0.800 0.600 CB 0.832 Z: 7 2.459 1.603 0.930 0.240 0.667 0.500 CB 0.658 Z: 11 7.142 2.049 0.252 0.453 0.600 0.500 CB 1.539 Z: 6 8.015 1.835 0.364 0.870 1.000 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 8 7.308 1.606 0.615 0.549 0.857 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 6 4.218 1.640 0.604 0.666 0.800 0.800 N 0.769 6 1.156 1.973 -0.507 0.323 0.800 0.600 CB 0.808 ? Z: 9 2.859 1.739 0.238 0.411 0.625 0.375 CB 0.824 Z: 6 4.594 1.411 0.428 0.658 1.000 0.600 CB 0.881 Z: 11 11.760 1.951 0.288 0.509 0.900 0.700 N 1.631 32 residues pruned to eliminate duplicates Z: 10 6.600 1.753 0.632 0.426 0.778 0.333 CB 1.068 6 residues pruned to eliminate duplicates Z: 6 3.039 1.986 0.244 0.100 0.600 0.200 CB 1.528 6 residues pruned to eliminate duplicates Z: 8 4.489 1.854 0.061 0.639 0.857 0.571 CB 0.884 Z: 9 4.988 1.687 0.041 0.420 1.000 0.625 CB 1.091 Z: 10 6.330 1.729 0.245 0.807 0.889 0.667 CB 0.844 8 residues pruned to eliminate duplicates Z: 8 4.817 2.028 0.113 0.335 0.714 0.429 CB 1.353 Z: 7 5.849 1.497 0.611 0.445 0.833 0.333 N 1.258 Z: 7 5.023 1.703 0.334 0.858 0.667 0.333 CB 0.997 6 residues pruned to eliminate duplicates Z: 9 10.046 1.920 0.527 0.586 0.875 0.375 CB 1.275 8 residues pruned to eliminate duplicates Z: 12 7.642 1.853 0.075 0.465 0.909 0.545 CB 1.318 12 residues pruned to eliminate duplicates Z: 6 5.283 1.370 0.710 0.547 0.800 0.800 CA 1.204 Z: 8 5.983 1.676 0.360 0.363 1.000 0.571 N 1.150 8 residues pruned to eliminate duplicates Z: 7 2.947 1.361 0.349 0.332 0.833 0.333 CB 0.945 Z: 7 2.267 1.324 0.702 0.333 0.833 0.500 CB 0.592 Z: 9 9.906 1.853 0.473 0.388 1.000 0.500 N 1.446 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 25.951 2.131 0.982 0.806 0.900 0.700 CA 1.653 12 residues pruned to eliminate duplicates Z: 10 9.180 1.761 0.513 0.801 0.667 0.333 CB 1.324 7 residues pruned to eliminate duplicates Z: 16 18.308 1.652 0.834 0.746 0.867 0.533 CB 1.444 15 residues pruned to eliminate duplicates Z: 14 19.905 1.960 0.694 0.768 0.846 0.462 CB 1.549 14 residues pruned to eliminate duplicates Z: 11 20.623 2.132 0.911 0.771 0.800 0.300 CB 1.575 11 residues pruned to eliminate duplicates Z: 6 5.206 1.916 0.404 0.508 0.800 0.200 N 1.073 6 residues pruned to eliminate duplicates Z: 10 10.845 2.104 0.595 0.436 0.778 0.333 N 1.479 10 residues pruned to eliminate duplicates Z: 9 3.995 1.840 0.194 0.449 0.750 0.250 CB 0.904 9 residues pruned to eliminate duplicates Z: 10 16.123 2.143 0.672 0.636 0.778 0.333 CB 1.698 10 residues pruned to eliminate duplicates Z: 6 5.067 1.816 0.595 0.386 1.000 0.400 CB 0.883 Z: 8 6.848 1.746 0.258 0.495 1.000 0.571 O 1.184 Z: 6 5.451 1.734 0.156 0.418 1.000 0.800 CA 1.325 Z: 7 7.412 1.773 0.042 0.794 1.000 0.833 N 1.266 6 residues pruned to eliminate duplicates Z: 7 7.522 1.789 0.086 0.685 1.000 0.500 N 1.333 7 residues pruned to eliminate duplicates Z: 6 10.018 2.105 0.081 0.707 1.000 0.800 N 1.632 7 residues pruned to eliminate duplicates Z: 6 4.234 1.875 -0.072 0.587 0.800 0.200 N 1.252 6 residues pruned to eliminate duplicates Z: 10 10.110 1.744 0.361 0.601 1.000 0.444 CB 1.290 15 residues pruned to eliminate duplicates Z: 9 10.823 1.850 0.718 0.651 0.875 0.500 CB 1.196 9 residues pruned to eliminate duplicates Z: 9 12.432 1.870 0.652 0.682 1.000 0.500 CB 1.203 8 residues pruned to eliminate duplicates Z: 8 11.030 1.940 0.585 0.567 0.857 0.429 CA 1.482 8 residues pruned to eliminate duplicates Z: 11 5.519 2.014 0.439 0.321 0.700 0.300 CB 1.047 Z: 8 21.916 2.110 1.030 0.858 1.000 0.286 CA 1.425 18 residues pruned to eliminate duplicates Z: 10 15.394 1.937 0.729 0.803 0.889 0.778 CA 1.322 10 residues pruned to eliminate duplicates Z: 7 8.965 1.997 0.672 0.396 0.833 0.500 N 1.467 7 residues pruned to eliminate duplicates Z: 11 9.643 2.038 0.480 0.344 0.800 0.400 N 1.497 11 residues pruned to eliminate duplicates Z: 8 9.623 2.030 0.594 0.512 0.714 0.286 CB 1.555 6 residues pruned to eliminate duplicates Z: 7 11.361 1.816 0.820 0.669 1.000 0.667 CA 1.200 7 residues pruned to eliminate duplicates Z: 13 8.929 1.765 0.819 0.388 0.667 0.333 CB 1.357 9 residues pruned to eliminate duplicates Z: 8 8.645 1.911 0.066 0.814 1.000 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 7 4.750 1.964 -0.087 0.483 0.833 0.333 N 1.320 7 residues pruned to eliminate duplicates Z: 15 4.900 1.851 0.325 0.275 0.571 0.286 CB 1.205 14 residues pruned to eliminate duplicates Z: 8 8.178 1.879 0.070 0.651 0.857 0.714 O 1.559 8 residues pruned to eliminate duplicates Z: 8 13.993 2.102 0.275 0.760 1.000 1.000 CB 1.566 15 residues pruned to eliminate duplicates Z: 8 12.208 2.061 0.390 0.667 0.857 0.429 CB 1.610 8 residues pruned to eliminate duplicates Z: 14 12.561 1.982 0.296 0.508 0.923 0.692 CB 1.458 9 residues pruned to eliminate duplicates Z: 8 6.294 1.928 0.619 0.594 0.571 0.429 CB 1.219 8 residues pruned to eliminate duplicates Z: 14 15.296 2.005 0.613 0.468 0.923 0.385 CB 1.468 14 residues pruned to eliminate duplicates Z: 8 9.976 1.918 0.540 0.683 0.714 0.714 CA 1.511 7 residues pruned to eliminate duplicates Z: 7 21.188 2.335 0.580 0.852 1.000 1.000 CB 1.734 7 residues pruned to eliminate duplicates Z: 7 15.904 2.468 0.436 0.743 0.833 0.500 CB 1.769 7 residues pruned to eliminate duplicates Z: 12 15.192 2.027 0.437 0.688 0.909 0.545 CB 1.457 11 residues pruned to eliminate duplicates Z: 10 17.427 2.164 0.728 0.757 1.000 0.556 CB 1.236 10 residues pruned to eliminate duplicates Z: 11 17.673 2.232 0.442 0.744 0.900 0.600 CB 1.551 12 residues pruned to eliminate duplicates Z: 12 18.785 2.054 0.549 0.767 1.000 0.455 CB 1.405 11 residues pruned to eliminate duplicates Z: 11 19.301 2.173 0.432 0.768 1.000 0.500 CB 1.547 12 residues pruned to eliminate duplicates Z: 12 22.760 2.080 0.717 0.736 1.000 0.545 CB 1.554 11 residues pruned to eliminate duplicates Z: 13 6.968 1.720 0.293 0.548 0.750 0.250 CB 1.151 11 residues pruned to eliminate duplicates Z: 8 8.274 1.754 0.863 0.511 1.000 0.286 CB 0.946 9 residues pruned to eliminate duplicates Z: 14 9.188 1.623 0.530 0.645 0.846 0.538 CB 1.059 10 residues pruned to eliminate duplicates Z: 7 6.438 1.519 0.633 0.769 1.000 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 9 7.841 1.941 0.405 0.537 1.000 0.375 CB 0.980 9 residues pruned to eliminate duplicates Z: 8 4.593 1.523 0.841 0.478 0.714 0.286 N 0.886 8 residues pruned to eliminate duplicates Z: 12 19.619 2.132 0.738 0.524 0.909 0.455 CB 1.715 18 residues pruned to eliminate duplicates Z: 10 19.333 2.172 0.791 0.588 0.889 0.556 CB 1.712 10 residues pruned to eliminate duplicates Z: 11 14.192 2.098 0.656 0.395 0.800 0.200 N 1.803 11 residues pruned to eliminate duplicates Z: 12 10.086 2.190 0.833 0.348 0.636 0.273 CB 1.405 12 residues pruned to eliminate duplicates Z: 12 9.617 2.191 0.921 0.297 0.636 0.182 CB 1.358 12 residues pruned to eliminate duplicates Z: 7 13.480 2.068 0.823 0.425 1.000 0.667 CB 1.578 7 residues pruned to eliminate duplicates Z: 7 5.058 1.875 0.852 0.206 0.833 0.333 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 10.898 2.116 0.723 0.507 1.000 0.400 CA 1.327 7 residues pruned to eliminate duplicates Z: 10 10.197 1.917 0.370 0.712 0.778 0.556 CB 1.373 10 residues pruned to eliminate duplicates Z: 11 10.963 1.876 0.425 0.716 0.900 0.500 CB 1.186 Z: 11 10.995 1.831 0.537 0.732 0.900 0.700 CB 1.114 11 residues pruned to eliminate duplicates Z: 10 6.689 1.822 0.325 0.470 0.778 0.444 CB 1.223 10 residues pruned to eliminate duplicates Z: 11 8.614 1.837 0.312 0.723 0.800 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 12 10.647 1.802 0.695 0.515 0.909 0.545 CB 1.139 13 residues pruned to eliminate duplicates Z: 11 11.379 1.830 0.687 0.752 0.800 0.400 CB 1.164 20 residues pruned to eliminate duplicates Z: 11 12.034 1.880 0.699 0.774 0.800 0.500 CB 1.169 10 residues pruned to eliminate duplicates Z: 11 14.031 1.803 0.713 0.780 0.900 0.500 CB 1.247 11 residues pruned to eliminate duplicates Z: 8 7.000 1.522 1.020 0.603 1.000 0.714 CB 0.780 7 residues pruned to eliminate duplicates Z: 7 5.773 1.659 0.135 0.647 1.000 0.500 N 1.092 6 residues pruned to eliminate duplicates Z: 11 8.605 1.997 -0.062 0.700 0.900 0.600 N 1.345 11 residues pruned to eliminate duplicates Z: 12 8.880 1.916 0.152 0.612 1.000 0.545 N 1.091 11 residues pruned to eliminate duplicates Z: 12 11.006 1.930 0.516 0.557 0.818 0.455 N 1.312 13 residues pruned to eliminate duplicates Z: 6 7.020 2.010 0.362 0.635 0.600 0.400 O 1.683 6 residues pruned to eliminate duplicates Z: 14 8.984 1.751 0.346 0.603 0.846 0.538 N 1.133 13 residues pruned to eliminate duplicates Z: 7 7.356 2.098 0.415 0.642 0.500 0.500 N 1.771 7 residues pruned to eliminate duplicates Z: 18 13.535 2.040 0.244 0.503 0.882 0.412 CB 1.461 12 residues pruned to eliminate duplicates Z: 15 16.693 1.747 0.737 0.765 0.857 0.714 CB 1.355 17 residues pruned to eliminate duplicates Z: 12 16.604 1.813 0.718 0.704 1.000 0.636 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 13.320 1.936 0.460 0.686 1.000 0.700 CB 1.256 11 residues pruned to eliminate duplicates Z: 11 13.565 2.061 0.341 0.520 1.000 0.400 CA 1.522 11 residues pruned to eliminate duplicates Z: 7 9.578 2.277 0.502 0.446 0.833 0.500 CB 1.451 7 residues pruned to eliminate duplicates Z: 8 5.980 2.332 0.272 0.504 0.429 0.286 CB 1.772 8 residues pruned to eliminate duplicates Z: 7 7.037 2.130 0.430 0.377 0.833 0.500 CB 1.290 7 residues pruned to eliminate duplicates 166 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 10 D: 15 E: 6 F: 6 G: 9 H: 14 I: 14 J: 12 K: 15 L: 10 M: 12 N: 10 O: 16 CC for partial structure against native data = 12.40 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.730, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.851, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.884, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.859, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.842, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.825, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.815, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.802, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.794, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.785, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2150 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 429 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 16.549 2.154 0.271 0.727 0.917 0.583 CB 1.552 B: 8 9.749 2.318 0.429 0.585 0.857 0.286 CB 1.197 C: 8 14.940 2.150 0.462 0.606 1.000 0.429 CB 1.624 7 residues pruned to eliminate duplicates D: 9 12.248 2.229 0.630 0.589 0.875 0.250 CB 1.251 8 residues pruned to eliminate duplicates E: 10 16.960 2.179 0.941 0.547 0.889 0.667 CB 1.436 10 residues pruned to eliminate duplicates F: 7 5.847 1.855 -0.159 0.706 1.000 0.833 CB 1.268 G: 7 3.085 2.211 -0.045 0.397 0.667 0.500 CB 0.998 H: 6 4.302 1.809 0.118 0.547 1.000 0.400 CB 0.908 I: 6 7.381 2.073 0.170 0.569 1.000 0.800 CB 1.273 J: 9 8.713 1.868 0.366 0.743 0.750 0.500 CA 1.295 K: 8 18.562 2.202 0.722 0.775 1.000 0.714 CB 1.452 L: 9 13.954 2.149 0.707 0.676 1.000 0.250 CB 1.144 9 residues pruned to eliminate duplicates M: 14 21.290 2.076 0.747 0.811 0.846 0.615 CB 1.467 N: 7 11.446 2.200 0.379 0.772 0.833 0.500 CB 1.453 O: 14 20.776 2.108 0.601 0.835 0.846 0.538 CB 1.512 14 residues pruned to eliminate duplicates P: 9 19.929 2.204 0.601 0.808 1.000 0.750 CA 1.527 6 residues pruned to eliminate duplicates Q: 9 14.737 1.840 1.125 0.748 1.000 0.500 N 1.068 9 residues pruned to eliminate duplicates R: 9 20.212 2.258 0.696 0.781 1.000 0.875 CB 1.456 9 residues pruned to eliminate duplicates S: 14 10.479 1.724 0.681 0.677 0.923 0.462 CB 0.923 14 residues pruned to eliminate duplicates T: 10 25.845 1.986 0.943 0.832 1.000 0.889 N 1.677 15 residues pruned to eliminate duplicates U: 10 15.196 2.061 0.546 0.753 1.000 0.556 CB 1.270 8 residues pruned to eliminate duplicates V: 7 2.804 1.834 -0.148 0.333 0.833 0.333 CB 1.055 W: 12 11.573 2.032 -0.047 0.856 1.000 0.727 CB 1.329 X: 8 14.482 2.279 0.351 0.728 0.857 0.571 CA 1.690 8 residues pruned to eliminate duplicates Y: 8 7.458 1.879 0.253 0.677 0.857 0.286 CB 1.187 6 residues pruned to eliminate duplicates Z: 11 20.861 2.317 0.853 0.678 1.000 0.400 CB 1.305 15 residues pruned to eliminate duplicates Z: 8 13.056 2.156 0.494 0.613 1.000 0.429 CB 1.376 8 residues pruned to eliminate duplicates Z: 9 3.608 1.856 0.054 0.308 0.750 0.250 CB 1.076 6 residues pruned to eliminate duplicates Z: 12 12.148 1.928 0.320 0.788 0.909 0.727 CB 1.230 12 residues pruned to eliminate duplicates Z: 12 25.847 2.176 0.725 0.911 0.909 0.727 CB 1.619 9 residues pruned to eliminate duplicates Z: 10 11.469 1.978 0.226 0.774 0.889 0.889 CB 1.393 10 residues pruned to eliminate duplicates Z: 6 5.465 1.767 0.184 0.680 0.800 0.200 O 1.238 Z: 8 8.235 2.050 0.580 0.374 0.857 0.429 N 1.283 Z: 7 2.871 1.623 0.081 0.466 0.833 0.500 O 0.830 Z: 6 2.958 1.488 -0.154 0.827 0.800 0.600 N 0.991 Z: 7 9.409 2.064 0.195 0.746 1.000 0.833 CB 1.250 Z: 12 10.849 1.972 0.150 0.819 1.000 0.636 CB 1.093 12 residues pruned to eliminate duplicates Z: 6 7.652 2.039 0.169 0.564 1.000 0.400 CA 1.349 6 residues pruned to eliminate duplicates Z: 6 5.264 1.808 0.417 0.537 0.800 0.800 CB 1.108 Z: 6 6.377 1.825 0.377 0.630 0.800 0.600 C 1.255 Z: 11 24.523 2.090 0.946 0.877 0.900 0.700 CB 1.538 11 residues pruned to eliminate duplicates Z: 6 3.878 1.726 0.615 0.543 0.800 0.800 N 0.746 Z: 11 4.973 1.609 0.592 0.338 0.600 0.400 N 1.222 11 residues pruned to eliminate duplicates Z: 9 19.996 2.068 0.929 0.573 1.000 0.875 CB 1.652 9 residues pruned to eliminate duplicates Z: 6 3.304 1.931 -0.414 0.646 0.800 0.600 CB 1.425 8 residues pruned to eliminate duplicates Z: 7 24.287 2.354 0.768 0.673 1.000 1.000 CA 2.032 7 residues pruned to eliminate duplicates Z: 13 13.742 1.855 0.652 0.786 0.750 0.333 CB 1.342 13 residues pruned to eliminate duplicates Z: 9 16.216 2.190 0.814 0.766 0.750 0.750 CA 1.521 9 residues pruned to eliminate duplicates Z: 12 12.202 1.995 0.101 0.742 1.000 0.727 CB 1.349 12 residues pruned to eliminate duplicates Z: 12 17.023 1.925 0.569 0.783 0.818 0.818 O 1.619 12 residues pruned to eliminate duplicates Z: 11 17.474 2.030 0.631 0.816 0.900 0.500 CB 1.409 11 residues pruned to eliminate duplicates 6 1.110 1.487 -0.182 0.470 1.000 0.400 CB 0.421 ? Z: 12 15.413 2.289 0.470 0.698 0.818 0.455 CB 1.408 11 residues pruned to eliminate duplicates Z: 6 5.179 1.897 0.402 0.449 0.800 0.600 CB 1.148 Z: 9 3.362 1.857 0.273 0.869 0.875 0.750 CB 0.420 Z: 7 10.452 1.754 0.433 0.657 1.000 0.667 CB 1.467 Z: 8 8.596 1.936 0.114 0.589 0.857 0.714 CA 1.613 5 residues pruned to eliminate duplicates Z: 9 14.215 1.897 0.869 0.718 0.875 0.375 CA 1.331 9 residues pruned to eliminate duplicates Z: 11 5.911 1.717 0.411 0.483 0.700 0.500 CB 1.121 11 residues pruned to eliminate duplicates Z: 6 6.177 1.978 -0.044 0.540 1.000 0.800 CB 1.404 6 residues pruned to eliminate duplicates Z: 7 22.124 2.328 1.338 0.860 1.000 0.333 CB 1.220 8 residues pruned to eliminate duplicates Z: 10 5.679 1.964 0.634 0.366 0.778 0.333 CB 0.876 Z: 6 3.653 1.815 0.211 0.728 0.800 0.600 CB 0.756 Z: 10 4.515 1.635 0.692 0.263 0.667 0.333 CB 1.069 Z: 12 17.761 2.193 0.467 0.722 1.000 0.364 CB 1.362 12 residues pruned to eliminate duplicates Z: 8 7.496 2.091 0.470 0.612 0.571 0.429 CA 1.451 Z: 8 10.458 1.959 0.852 0.640 0.714 0.286 N 1.339 8 residues pruned to eliminate duplicates Z: 7 15.637 2.104 1.000 0.786 1.000 0.667 N 1.180 6 residues pruned to eliminate duplicates Z: 6 5.334 1.952 0.257 0.479 1.000 0.400 CB 0.993 Z: 7 3.786 1.810 -0.212 0.633 1.000 0.667 CB 0.955 7 residues pruned to eliminate duplicates Z: 6 13.255 2.423 0.347 0.643 0.800 0.800 N 1.986 Z: 12 6.942 1.560 0.550 0.747 0.545 0.364 C 1.273 Z: 8 5.579 2.071 0.557 0.707 0.857 0.714 CB 0.632 8 residues pruned to eliminate duplicates Z: 7 13.154 1.899 0.806 0.786 0.833 0.500 CB 1.462 6 1.109 1.747 0.037 0.788 0.800 0.800 CB 0.266 ? Z: 6 4.155 1.409 0.268 0.368 1.000 0.400 CB 1.198 Z: 13 14.968 1.959 0.475 0.796 1.000 0.667 CB 1.154 12 residues pruned to eliminate duplicates Z: 13 9.522 1.831 0.429 0.672 0.833 0.500 CB 1.076 13 residues pruned to eliminate duplicates Z: 10 5.588 1.427 0.017 0.721 0.889 0.222 O 1.182 Z: 6 3.146 1.584 0.876 0.287 0.600 0.400 C 1.003 Z: 9 14.238 1.870 0.632 0.732 0.875 0.500 N 1.531 7 residues pruned to eliminate duplicates Z: 6 3.874 1.744 0.200 0.527 0.800 0.600 N 1.008 Z: 15 17.839 1.988 0.631 0.763 0.786 0.357 N 1.481 15 residues pruned to eliminate duplicates Z: 13 4.663 1.613 0.036 0.400 0.833 0.417 CB 1.074 7 residues pruned to eliminate duplicates Z: 9 6.314 1.639 0.213 0.493 0.875 0.375 N 1.292 Z: 8 11.581 1.754 0.528 0.732 1.000 0.571 CB 1.326 7 residues pruned to eliminate duplicates Z: 6 13.682 2.143 0.790 0.654 1.000 0.400 CB 1.382 Z: 8 3.060 1.925 0.606 0.156 0.714 0.286 N 0.798 7 residues pruned to eliminate duplicates Z: 7 3.103 1.727 0.023 0.358 0.833 0.333 N 1.003 7 residues pruned to eliminate duplicates Z: 8 12.906 2.079 0.493 0.698 1.000 0.571 CA 1.312 8 residues pruned to eliminate duplicates Z: 9 9.563 1.698 0.248 0.850 1.000 1.000 CB 1.182 Z: 6 4.840 1.676 0.523 0.660 0.600 0.400 C 1.219 6 residues pruned to eliminate duplicates Z: 8 13.150 2.242 0.334 0.697 1.000 0.714 CA 1.388 8 residues pruned to eliminate duplicates Z: 7 9.439 1.927 0.436 0.674 0.833 0.667 CB 1.424 Z: 6 2.518 1.755 -0.307 0.552 0.800 0.600 CB 1.100 4 residues pruned to eliminate duplicates Z: 10 5.078 1.590 0.676 0.291 0.778 0.556 CB 1.033 7 residues pruned to eliminate duplicates Z: 7 5.288 1.428 0.690 0.374 1.000 0.500 O 1.024 Z: 7 7.501 2.013 -0.097 0.832 1.000 0.500 CB 1.265 6 residues pruned to eliminate duplicates Z: 6 8.765 1.907 0.495 0.811 0.800 0.800 CB 1.310 5 residues pruned to eliminate duplicates Z: 12 7.691 1.843 0.095 0.464 0.909 0.545 N 1.311 Z: 8 5.395 1.414 0.786 0.575 1.000 0.429 O 0.751 8 residues pruned to eliminate duplicates Z: 10 12.987 1.676 0.605 0.707 1.000 0.667 O 1.334 9 residues pruned to eliminate duplicates Z: 6 3.042 1.283 0.563 0.431 0.800 0.600 CB 0.911 Z: 14 5.214 1.738 0.271 0.242 0.769 0.231 CB 1.147 Z: 8 6.232 1.803 0.512 0.355 0.714 0.714 CA 1.415 7 residues pruned to eliminate duplicates Z: 6 3.257 1.495 0.112 0.536 1.000 0.600 N 0.846 Z: 6 4.302 2.184 0.300 0.671 1.000 0.400 CB 0.578 6 residues pruned to eliminate duplicates Z: 8 10.043 1.861 0.694 0.571 0.857 0.286 CB 1.311 Z: 10 10.753 1.758 0.375 0.764 0.889 0.556 CB 1.319 6 residues pruned to eliminate duplicates Z: 9 5.267 1.717 0.516 0.347 0.625 0.375 CB 1.350 Z: 8 9.545 2.230 0.448 0.500 0.857 0.429 CB 1.303 Z: 9 3.548 1.562 0.838 0.188 0.625 0.375 CB 1.017 Z: 7 2.858 1.635 0.725 0.225 0.833 0.333 CB 0.685 7 residues pruned to eliminate duplicates Z: 6 7.631 1.531 0.728 0.630 1.000 0.600 CB 1.141 8 residues pruned to eliminate duplicates Z: 10 17.359 2.333 0.707 0.662 0.889 0.556 CB 1.407 9 residues pruned to eliminate duplicates Z: 7 4.518 1.695 -0.027 0.411 1.000 0.500 O 1.229 7 residues pruned to eliminate duplicates Z: 6 6.656 1.547 0.844 0.465 0.800 0.600 CB 1.352 7 1.864 1.711 -0.116 0.310 0.833 0.333 CB 0.745 ? Z: 14 8.848 1.486 0.700 0.481 0.923 0.385 N 1.073 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.754 1.814 0.234 0.385 0.750 0.500 O 1.370 9 residues pruned to eliminate duplicates Z: 8 8.590 1.838 0.129 0.600 1.000 0.857 CB 1.423 9 residues pruned to eliminate duplicates Z: 7 4.563 1.452 0.064 0.671 1.000 0.833 CB 1.029 Z: 6 2.990 1.883 0.250 0.335 0.600 0.600 CB 1.134 18 residues pruned to eliminate duplicates Z: 18 10.466 1.753 0.401 0.694 0.765 0.471 CB 1.132 24 residues pruned to eliminate duplicates Z: 14 20.708 2.025 0.739 0.791 0.846 0.308 CB 1.493 11 residues pruned to eliminate duplicates Z: 13 25.262 2.125 0.888 0.798 0.833 0.583 CB 1.680 14 residues pruned to eliminate duplicates Z: 9 22.650 2.018 1.107 0.818 0.875 0.500 N 1.633 9 residues pruned to eliminate duplicates Z: 16 15.679 1.916 0.619 0.674 0.733 0.467 CA 1.516 16 residues pruned to eliminate duplicates Z: 15 20.805 1.956 0.832 0.657 0.857 0.429 CB 1.565 15 residues pruned to eliminate duplicates Z: 14 22.864 2.070 0.951 0.753 0.846 0.385 CB 1.480 14 residues pruned to eliminate duplicates Z: 14 17.247 1.921 0.803 0.702 0.846 0.308 CB 1.358 14 residues pruned to eliminate duplicates Z: 8 13.483 2.134 1.236 0.686 0.571 0.286 CB 1.575 8 residues pruned to eliminate duplicates Z: 14 10.881 1.847 0.611 0.387 0.769 0.308 CB 1.486 14 residues pruned to eliminate duplicates Z: 15 12.576 1.914 0.534 0.512 0.714 0.500 N 1.583 15 residues pruned to eliminate duplicates Z: 14 10.249 1.934 0.467 0.449 0.769 0.385 CB 1.373 14 residues pruned to eliminate duplicates Z: 14 18.357 2.002 0.500 0.680 0.923 0.538 CB 1.557 14 residues pruned to eliminate duplicates Z: 10 3.151 1.660 0.029 0.162 0.889 0.222 CB 1.045 6 residues pruned to eliminate duplicates Z: 6 6.649 2.023 -0.069 0.653 0.800 0.400 O 1.711 6 residues pruned to eliminate duplicates Z: 7 5.019 1.659 -0.029 0.560 1.000 0.667 CB 1.200 7 residues pruned to eliminate duplicates Z: 6 3.202 1.813 -0.079 0.371 1.000 0.400 CB 0.985 7 residues pruned to eliminate duplicates Z: 9 8.583 1.980 0.494 0.528 0.750 0.375 CB 1.330 9 residues pruned to eliminate duplicates Z: 8 18.712 2.173 1.016 0.665 1.000 0.429 CA 1.385 8 residues pruned to eliminate duplicates Z: 10 12.013 2.095 0.610 0.612 1.000 0.556 CB 1.067 10 residues pruned to eliminate duplicates Z: 10 10.814 2.134 0.556 0.582 0.889 0.333 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 15.154 2.032 0.696 0.644 1.000 0.600 CB 1.216 10 residues pruned to eliminate duplicates Z: 10 11.574 2.032 0.695 0.643 0.778 0.333 CB 1.260 11 residues pruned to eliminate duplicates Z: 8 7.125 1.841 0.669 0.550 0.714 0.286 CA 1.169 8 residues pruned to eliminate duplicates Z: 8 18.298 2.249 0.811 0.853 0.857 0.429 CA 1.464 11 residues pruned to eliminate duplicates Z: 10 14.105 1.844 0.974 0.773 0.889 0.556 CA 1.141 9 residues pruned to eliminate duplicates Z: 7 19.089 2.324 1.137 0.827 0.833 0.500 CA 1.419 7 residues pruned to eliminate duplicates Z: 9 13.336 1.988 1.116 0.671 0.750 0.375 CB 1.276 9 residues pruned to eliminate duplicates Z: 9 4.651 1.807 0.532 0.480 0.500 0.125 CB 1.212 8 residues pruned to eliminate duplicates Z: 8 25.096 2.044 1.317 0.836 1.000 0.429 CA 1.499 9 residues pruned to eliminate duplicates Z: 14 9.667 1.781 0.524 0.557 0.769 0.385 CB 1.214 9 residues pruned to eliminate duplicates Z: 8 8.558 2.003 0.018 0.604 0.857 0.714 O 1.675 8 residues pruned to eliminate duplicates Z: 8 4.297 2.016 -0.193 0.415 0.857 0.143 CB 1.274 8 residues pruned to eliminate duplicates Z: 7 6.473 2.042 -0.042 0.456 0.833 0.333 N 1.697 7 residues pruned to eliminate duplicates Z: 8 4.931 2.032 -0.019 0.396 0.714 0.429 CB 1.460 8 residues pruned to eliminate duplicates Z: 12 7.941 1.974 0.348 0.532 0.909 0.636 CB 0.958 9 residues pruned to eliminate duplicates Z: 9 12.967 1.972 0.438 0.708 0.875 0.750 CB 1.529 12 residues pruned to eliminate duplicates Z: 8 5.476 1.927 0.663 0.488 0.857 0.571 CB 0.763 6 residues pruned to eliminate duplicates Z: 10 6.502 1.739 0.298 0.571 0.667 0.333 O 1.345 9 residues pruned to eliminate duplicates Z: 7 28.308 2.697 0.753 0.807 1.000 0.667 CB 1.870 Z: 13 21.024 2.168 0.516 0.742 1.000 0.500 CA 1.487 20 residues pruned to eliminate duplicates Z: 12 28.373 2.346 0.717 0.790 1.000 0.364 CB 1.645 13 residues pruned to eliminate duplicates Z: 12 21.501 2.328 0.414 0.754 0.909 0.545 CA 1.728 11 residues pruned to eliminate duplicates Z: 13 25.259 2.236 0.878 0.729 0.917 0.667 CB 1.541 23 residues pruned to eliminate duplicates Z: 11 24.770 2.506 0.578 0.728 0.900 0.400 CB 1.793 11 residues pruned to eliminate duplicates Z: 10 22.368 2.477 0.738 0.748 0.778 0.556 CB 1.783 10 residues pruned to eliminate duplicates Z: 13 22.411 2.345 0.563 0.625 0.917 0.417 CB 1.711 13 residues pruned to eliminate duplicates Z: 11 15.646 2.297 0.466 0.674 0.800 0.600 CB 1.563 11 residues pruned to eliminate duplicates Z: 11 18.751 2.362 0.597 0.720 0.900 0.700 CB 1.432 11 residues pruned to eliminate duplicates Z: 9 8.405 2.032 0.385 0.358 0.875 0.500 N 1.406 13 residues pruned to eliminate duplicates Z: 6 3.371 1.901 0.073 0.273 0.600 0.200 N 1.591 6 residues pruned to eliminate duplicates Z: 11 7.410 1.898 0.315 0.397 0.800 0.300 N 1.309 11 residues pruned to eliminate duplicates Z: 9 6.167 1.829 0.303 0.448 0.750 0.375 N 1.286 9 residues pruned to eliminate duplicates Z: 6 3.024 1.510 0.463 0.241 0.800 0.400 CB 1.033 Z: 8 5.045 1.600 0.432 0.586 0.857 0.286 CB 0.894 Z: 9 15.051 2.368 0.593 0.557 0.875 0.625 CB 1.526 24 residues pruned to eliminate duplicates Z: 8 12.367 2.319 0.760 0.495 0.714 0.429 CB 1.612 8 residues pruned to eliminate duplicates Z: 12 12.388 2.011 0.651 0.434 0.818 0.182 CB 1.473 10 residues pruned to eliminate duplicates Z: 8 16.002 2.409 0.969 0.633 0.857 0.714 CB 1.313 9 residues pruned to eliminate duplicates Z: 8 10.798 2.107 1.201 0.553 1.000 0.571 CB 0.836 6 residues pruned to eliminate duplicates Z: 11 12.002 2.068 0.944 0.565 0.800 0.300 CB 1.108 11 residues pruned to eliminate duplicates Z: 11 7.673 2.054 0.837 0.388 0.700 0.300 CB 1.035 10 residues pruned to eliminate duplicates Z: 10 15.308 1.911 0.694 0.808 0.889 0.667 N 1.356 18 residues pruned to eliminate duplicates Z: 9 14.634 2.013 0.426 0.749 1.000 0.625 N 1.443 9 residues pruned to eliminate duplicates Z: 10 13.867 1.877 0.559 0.828 0.889 0.556 N 1.339 10 residues pruned to eliminate duplicates Z: 11 13.245 1.831 0.818 0.746 0.700 0.500 N 1.442 15 residues pruned to eliminate duplicates Z: 7 16.390 2.136 0.953 0.734 1.000 0.667 N 1.300 11 residues pruned to eliminate duplicates Z: 8 12.450 1.903 1.032 0.830 0.857 0.857 N 1.068 8 residues pruned to eliminate duplicates Z: 7 3.981 1.713 0.805 0.686 0.833 0.833 CB 0.532 7 residues pruned to eliminate duplicates Z: 14 8.621 1.755 0.444 0.324 0.923 0.308 N 1.240 14 residues pruned to eliminate duplicates Z: 15 11.407 1.830 0.527 0.528 0.786 0.500 CB 1.350 15 residues pruned to eliminate duplicates Z: 12 9.697 1.926 0.337 0.590 0.818 0.364 CB 1.272 12 residues pruned to eliminate duplicates Z: 6 4.665 1.847 0.341 0.632 0.800 0.400 N 0.930 6 residues pruned to eliminate duplicates Z: 13 11.372 1.867 0.473 0.590 0.833 0.500 CB 1.313 13 residues pruned to eliminate duplicates Z: 15 11.077 1.872 0.249 0.764 0.929 0.357 CB 1.078 15 residues pruned to eliminate duplicates Z: 13 12.384 2.025 0.392 0.737 0.917 0.917 CB 1.119 13 residues pruned to eliminate duplicates Z: 19 10.606 1.840 0.458 0.519 0.889 0.500 CB 1.029 17 residues pruned to eliminate duplicates Z: 14 17.900 1.889 0.429 0.795 0.923 0.615 CA 1.539 22 residues pruned to eliminate duplicates Z: 12 16.298 2.008 0.312 0.825 1.000 0.727 CA 1.408 12 residues pruned to eliminate duplicates Z: 14 9.536 1.980 0.543 0.279 0.923 0.385 CB 1.203 14 residues pruned to eliminate duplicates Z: 27 16.441 1.890 0.346 0.564 0.846 0.577 CB 1.407 31 residues pruned to eliminate duplicates Z: 12 14.966 2.027 0.491 0.711 0.909 0.727 CB 1.357 12 residues pruned to eliminate duplicates Z: 11 21.355 2.264 0.697 0.616 1.000 0.500 CB 1.575 11 residues pruned to eliminate duplicates Z: 11 17.683 2.000 0.538 0.728 1.000 0.900 CB 1.480 11 residues pruned to eliminate duplicates Z: 10 14.181 2.277 0.573 0.656 0.778 0.667 CA 1.468 10 residues pruned to eliminate duplicates Z: 8 4.103 1.834 0.076 0.380 0.714 0.143 CA 1.249 Z: 7 12.103 2.199 0.848 0.679 0.833 0.500 CB 1.238 8 residues pruned to eliminate duplicates Z: 12 19.144 2.106 0.704 0.669 1.000 0.727 CA 1.376 19 residues pruned to eliminate duplicates Z: 12 7.224 1.809 0.617 0.323 0.818 0.455 CB 1.106 165 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 7 E: 9 F: 15 G: 10 H: 6 I: 10 J: 14 K: 12 L: 12 M: 14 N: 8 O: 26 CC for partial structure against native data = 12.86 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.715, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.837, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.872, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.846, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.827, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.812, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.800, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.789, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.780, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.772, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2141 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 431 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 13.293 2.299 0.212 0.606 0.900 0.600 CB 1.516 B: 6 14.999 2.529 0.226 0.749 1.000 0.800 CB 1.732 C: 8 16.400 2.455 0.473 0.745 0.857 0.714 CB 1.606 6 residues pruned to eliminate duplicates D: 8 13.169 2.262 0.507 0.547 0.857 0.571 CB 1.626 8 residues pruned to eliminate duplicates E: 8 7.787 2.269 0.666 0.699 0.714 0.714 CB 0.910 8 residues pruned to eliminate duplicates F: 8 8.114 2.003 0.229 0.560 0.857 0.571 CB 1.371 8 residues pruned to eliminate duplicates G: 9 21.618 2.133 0.767 0.874 0.875 0.625 CB 1.687 H: 12 26.363 2.476 0.713 0.701 0.909 0.636 CB 1.717 11 residues pruned to eliminate duplicates I: 13 20.243 1.940 0.757 0.858 0.917 0.667 CB 1.377 9 residues pruned to eliminate duplicates J: 11 14.790 2.082 0.466 0.644 1.000 0.800 CB 1.339 K: 9 15.964 2.096 0.682 0.622 0.875 0.625 CB 1.631 9 residues pruned to eliminate duplicates L: 8 13.963 2.209 0.484 0.799 0.857 0.714 CB 1.446 8 residues pruned to eliminate duplicates M: 7 22.652 2.544 0.419 0.883 1.000 0.833 CB 1.852 7 residues pruned to eliminate duplicates N: 9 9.020 1.892 0.612 0.541 0.625 0.250 CB 1.608 O: 8 6.797 1.865 0.304 0.590 0.857 0.571 CB 1.132 P: 8 12.250 1.787 0.928 0.800 0.714 0.286 N 1.447 8 residues pruned to eliminate duplicates Q: 8 17.038 2.224 0.726 0.683 1.000 0.571 CB 1.418 R: 9 9.481 1.930 0.040 0.770 1.000 0.875 CA 1.314 S: 9 11.169 2.104 0.399 0.832 0.750 0.625 CA 1.343 9 residues pruned to eliminate duplicates T: 10 18.859 1.951 0.761 0.805 0.889 0.556 CB 1.577 10 residues pruned to eliminate duplicates U: 10 6.385 1.814 0.325 0.493 0.778 0.333 CB 1.147 8 residues pruned to eliminate duplicates V: 12 14.449 1.841 0.559 0.803 0.818 0.545 N 1.424 12 residues pruned to eliminate duplicates W: 6 7.992 1.985 0.548 0.633 0.800 0.600 CB 1.284 7 residues pruned to eliminate duplicates X: 8 8.493 1.593 0.399 0.791 0.857 0.714 N 1.302 Y: 11 16.592 2.328 0.645 0.653 0.800 0.400 CB 1.485 11 residues pruned to eliminate duplicates Z: 9 4.239 1.955 0.016 0.247 0.750 0.500 CB 1.347 Z: 8 3.059 1.578 -0.085 0.704 0.857 0.571 CB 0.777 Z: 10 15.354 1.951 0.513 0.662 1.000 0.444 CB 1.493 7 residues pruned to eliminate duplicates Z: 10 9.993 1.678 0.397 0.702 1.000 0.444 CA 1.183 9 residues pruned to eliminate duplicates Z: 12 7.208 1.917 0.211 0.508 0.727 0.182 CB 1.278 Z: 13 19.343 2.005 0.420 0.723 1.000 0.417 CB 1.603 8 residues pruned to eliminate duplicates Z: 6 5.006 1.875 0.167 0.555 0.800 0.600 N 1.213 Z: 6 14.158 2.323 0.043 0.770 1.000 0.800 CB 2.058 Z: 10 8.017 1.718 0.523 0.313 0.889 0.444 O 1.414 Z: 8 15.344 2.299 0.392 0.870 0.857 0.857 CB 1.543 8 residues pruned to eliminate duplicates Z: 10 16.113 2.100 0.894 0.500 0.778 0.222 CA 1.736 11 residues pruned to eliminate duplicates Z: 6 7.127 1.720 0.803 0.615 1.000 0.800 N 0.922 Z: 14 15.182 1.901 0.472 0.716 0.923 0.462 CB 1.341 14 residues pruned to eliminate duplicates Z: 6 8.441 2.120 -0.018 0.701 1.000 0.800 CA 1.509 Z: 7 2.076 2.012 -0.300 0.398 0.833 0.333 CB 0.804 Z: 14 17.558 1.966 0.410 0.786 0.923 0.462 CB 1.480 14 residues pruned to eliminate duplicates Z: 9 4.870 1.884 0.126 0.443 1.000 0.625 CB 0.861 7 residues pruned to eliminate duplicates Z: 6 7.644 2.610 0.094 0.846 0.800 0.800 CB 1.111 6 residues pruned to eliminate duplicates Z: 7 2.794 1.855 0.142 0.083 0.667 0.167 C 1.384 Z: 8 9.243 2.077 0.141 0.799 0.857 0.571 CB 1.323 7 residues pruned to eliminate duplicates Z: 9 19.250 1.729 0.886 0.872 1.000 0.625 N 1.521 Z: 8 4.707 1.854 -0.176 0.578 0.857 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 7 6.431 2.050 0.134 0.476 1.000 0.667 CB 1.157 8 residues pruned to eliminate duplicates Z: 6 5.422 2.064 0.001 0.579 0.800 0.600 N 1.359 Z: 6 3.175 1.965 0.384 0.741 1.000 0.800 CB 0.421 Z: 8 9.801 1.814 0.586 0.843 1.000 0.714 CB 0.959 Z: 10 5.866 1.839 0.281 0.341 0.778 0.222 CB 1.268 Z: 10 14.381 2.074 0.233 0.746 1.000 0.889 CB 1.505 10 residues pruned to eliminate duplicates Z: 7 3.300 1.872 -0.033 0.493 0.667 0.333 CB 1.125 Z: 8 14.849 2.172 0.697 0.677 1.000 0.714 CB 1.294 8 residues pruned to eliminate duplicates Z: 7 5.737 1.717 0.049 0.702 0.833 0.667 O 1.298 Z: 12 19.185 2.321 0.314 0.766 0.818 0.545 N 1.831 12 residues pruned to eliminate duplicates Z: 6 13.930 2.213 0.127 0.799 1.000 1.000 CB 1.924 6 residues pruned to eliminate duplicates Z: 10 12.248 1.844 0.406 0.764 0.889 0.333 N 1.403 10 residues pruned to eliminate duplicates Z: 8 5.169 1.589 0.322 0.445 0.714 0.714 O 1.378 Z: 14 4.779 1.738 0.262 0.203 0.692 0.385 CB 1.242 Z: 9 3.453 1.627 0.079 0.300 0.875 0.625 CB 0.993 Z: 7 9.926 1.918 0.622 0.703 0.833 0.833 CB 1.300 6 residues pruned to eliminate duplicates Z: 8 12.148 2.040 0.443 0.691 0.857 0.571 CA 1.527 9 residues pruned to eliminate duplicates Z: 7 5.387 1.829 0.383 0.853 0.833 0.833 CB 0.771 7 residues pruned to eliminate duplicates Z: 7 9.633 1.859 0.753 0.685 1.000 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 9 5.687 1.873 0.252 0.271 0.875 0.625 CB 1.270 9 residues pruned to eliminate duplicates Z: 8 12.045 1.893 0.365 0.871 1.000 0.714 CB 1.285 8 residues pruned to eliminate duplicates Z: 6 2.803 1.624 0.508 0.692 0.600 0.600 CB 0.716 4 residues pruned to eliminate duplicates Z: 7 11.349 1.823 1.056 0.532 1.000 0.333 CA 1.198 7 residues pruned to eliminate duplicates Z: 8 15.796 2.127 0.553 0.693 1.000 0.429 CA 1.516 8 residues pruned to eliminate duplicates Z: 6 3.206 2.109 -0.004 0.278 0.800 0.200 N 1.095 Z: 8 16.305 1.975 0.832 0.850 0.857 0.714 N 1.472 8 residues pruned to eliminate duplicates Z: 12 17.659 2.037 0.722 0.850 0.727 0.545 CB 1.546 12 residues pruned to eliminate duplicates Z: 8 12.776 1.994 0.682 0.664 0.857 0.714 N 1.443 13 residues pruned to eliminate duplicates Z: 14 12.910 1.891 0.323 0.766 0.923 0.692 CB 1.225 14 residues pruned to eliminate duplicates Z: 7 13.550 2.061 0.889 0.823 1.000 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 6 5.214 1.778 0.299 0.660 0.600 0.400 O 1.451 Z: 10 7.575 1.466 0.802 0.559 0.889 0.556 CB 1.016 9 residues pruned to eliminate duplicates Z: 7 4.341 1.984 0.090 0.382 0.833 0.333 N 1.115 7 residues pruned to eliminate duplicates Z: 6 7.673 1.871 0.395 0.798 1.000 1.000 CB 1.012 6 residues pruned to eliminate duplicates Z: 14 10.180 1.771 0.249 0.521 1.000 0.615 CB 1.249 11 residues pruned to eliminate duplicates Z: 8 6.555 1.348 0.313 0.716 1.000 0.429 CB 1.152 Z: 14 14.053 2.020 0.428 0.746 0.923 0.615 CB 1.175 17 residues pruned to eliminate duplicates Z: 6 4.644 2.010 -0.039 0.545 0.800 0.600 CB 1.286 Z: 8 3.687 1.614 0.144 0.336 0.714 0.429 CB 1.264 7 residues pruned to eliminate duplicates Z: 9 7.925 1.809 0.366 0.416 0.875 0.375 CB 1.415 Z: 11 6.111 1.894 0.313 0.722 0.700 0.500 CB 0.909 11 residues pruned to eliminate duplicates Z: 8 3.200 1.691 0.329 0.177 0.571 0.286 CB 1.391 Z: 9 3.424 1.698 0.371 0.265 0.875 0.500 CB 0.777 Z: 9 4.892 1.547 0.912 0.331 0.625 0.375 N 1.126 6 1.037 1.059 0.272 0.359 0.800 0.800 CB 0.501 ? Z: 6 7.582 1.806 0.834 0.383 0.800 0.400 CB 1.448 Z: 9 6.565 2.073 0.179 0.649 0.875 0.625 CB 0.944 9 residues pruned to eliminate duplicates Z: 6 3.168 1.705 -0.208 0.489 1.000 0.600 CB 1.061 Z: 7 4.240 1.937 0.078 0.626 0.500 0.500 CB 1.473 Z: 7 6.437 1.619 0.590 0.355 1.000 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 8 6.813 2.097 -0.058 0.550 0.857 0.429 CB 1.449 Z: 9 6.298 1.764 0.094 0.393 1.000 0.500 CB 1.292 6 residues pruned to eliminate duplicates Z: 7 2.163 1.559 0.355 0.316 0.500 0.500 N 1.024 Z: 7 23.348 2.502 0.834 0.582 1.000 0.333 CB 1.919 8 residues pruned to eliminate duplicates Z: 6 2.381 1.754 1.178 0.100 0.400 0.200 CB 1.162 5 residues pruned to eliminate duplicates Z: 6 2.608 1.477 0.309 0.199 0.800 0.600 CB 1.078 Z: 6 7.352 2.141 0.984 0.341 0.600 0.600 CA 1.533 Z: 7 6.900 1.311 0.525 0.809 1.000 0.500 C 1.076 Z: 6 5.334 1.714 0.209 0.448 1.000 0.600 CB 1.213 7 1.208 1.483 1.134 0.260 0.667 0.333 CB 0.307 ? Z: 6 4.828 1.348 0.856 0.599 1.000 0.800 CA 0.785 Z: 7 7.245 2.013 -0.215 0.620 1.000 0.667 CB 1.672 Z: 7 7.703 1.958 0.297 0.822 0.833 0.833 CB 1.124 Z: 12 4.995 1.545 0.261 0.293 0.818 0.636 CB 1.192 12 residues pruned to eliminate duplicates Z: 8 4.091 1.455 0.476 0.321 1.000 0.571 CB 0.876 Z: 8 5.734 1.918 0.180 0.393 0.857 0.571 N 1.251 8 residues pruned to eliminate duplicates Z: 11 2.745 1.464 0.802 0.359 0.600 0.100 CB 0.639 Z: 6 3.604 1.166 0.934 0.784 1.000 0.800 N 0.556 Using tripeptides from previous cycle as seeds Z: 7 9.949 2.259 0.291 0.466 0.833 0.500 CB 1.731 7 residues pruned to eliminate duplicates Z: 8 10.962 2.177 0.349 0.591 0.857 0.571 CB 1.510 7 residues pruned to eliminate duplicates Z: 6 3.755 1.661 -0.233 0.523 1.000 0.600 CB 1.288 6 residues pruned to eliminate duplicates Z: 8 11.029 2.152 0.461 0.651 0.714 0.571 CB 1.613 8 residues pruned to eliminate duplicates Z: 8 2.097 1.502 0.129 0.206 0.571 0.286 CB 1.159 Z: 8 5.979 1.491 0.151 0.691 1.000 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 8 5.289 1.652 0.292 0.405 0.857 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 7 4.923 1.608 -0.021 0.596 1.000 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 6 6.061 1.805 -0.064 0.710 1.000 1.000 N 1.325 6 residues pruned to eliminate duplicates Z: 10 7.141 2.135 0.010 0.306 0.778 0.333 CB 1.760 10 residues pruned to eliminate duplicates Z: 16 7.972 1.971 0.246 0.263 0.733 0.267 N 1.498 8 residues pruned to eliminate duplicates Z: 6 6.197 2.027 0.432 0.263 0.800 0.600 N 1.563 6 residues pruned to eliminate duplicates Z: 12 7.720 1.941 0.242 0.404 0.818 0.182 N 1.305 11 residues pruned to eliminate duplicates Z: 11 5.100 1.923 0.340 0.599 0.500 0.100 CB 1.139 11 residues pruned to eliminate duplicates Z: 8 4.394 2.029 0.001 0.342 0.857 0.143 CB 1.133 Z: 15 20.844 1.929 0.566 0.823 0.929 0.643 CB 1.501 22 residues pruned to eliminate duplicates Z: 9 15.482 1.904 1.399 0.790 0.625 0.500 CB 1.486 9 residues pruned to eliminate duplicates Z: 9 9.637 1.996 0.725 0.583 0.625 0.375 CB 1.463 9 residues pruned to eliminate duplicates Z: 12 13.203 1.994 0.589 0.699 0.727 0.364 CB 1.441 12 residues pruned to eliminate duplicates Z: 12 23.953 2.097 0.993 0.833 0.818 0.545 CB 1.584 12 residues pruned to eliminate duplicates Z: 12 18.599 1.985 0.974 0.687 0.818 0.455 CB 1.474 12 residues pruned to eliminate duplicates Z: 7 21.107 1.929 1.362 0.853 0.833 0.500 CA 1.678 7 residues pruned to eliminate duplicates Z: 10 7.668 1.910 0.634 0.368 0.667 0.667 CB 1.415 10 residues pruned to eliminate duplicates Z: 14 7.554 1.942 0.399 0.299 0.769 0.308 CB 1.256 14 residues pruned to eliminate duplicates Z: 12 11.598 2.026 0.506 0.446 0.818 0.182 CB 1.482 12 residues pruned to eliminate duplicates Z: 13 11.379 1.953 0.552 0.513 0.750 0.167 N 1.426 13 residues pruned to eliminate duplicates Z: 9 3.614 1.655 0.203 0.254 0.875 0.250 CB 0.973 6 residues pruned to eliminate duplicates Z: 6 6.189 1.925 -0.182 0.704 1.000 0.600 N 1.461 Z: 8 12.309 2.252 0.312 0.620 1.000 0.143 CB 1.406 8 residues pruned to eliminate duplicates Z: 10 9.985 1.946 0.431 0.556 0.778 0.444 CB 1.455 8 residues pruned to eliminate duplicates Z: 9 15.035 2.273 0.746 0.639 0.875 0.375 CB 1.344 10 residues pruned to eliminate duplicates Z: 8 14.079 2.108 0.581 0.719 1.000 0.714 CB 1.310 8 residues pruned to eliminate duplicates Z: 11 11.510 2.165 0.488 0.557 0.900 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 10 10.437 2.199 0.779 0.554 0.778 0.333 CB 1.085 10 residues pruned to eliminate duplicates Z: 9 14.094 2.190 0.923 0.567 1.000 0.500 CB 1.108 9 residues pruned to eliminate duplicates Z: 6 2.182 1.953 1.097 0.351 0.400 0.000 CB 0.701 6 residues pruned to eliminate duplicates Z: 7 7.089 2.130 0.688 0.459 0.667 0.167 CB 1.258 7 residues pruned to eliminate duplicates Z: 8 11.457 1.954 0.867 0.674 1.000 0.429 CB 1.011 8 residues pruned to eliminate duplicates Z: 11 9.884 1.923 0.760 0.620 0.800 0.500 CB 1.031 8 residues pruned to eliminate duplicates Z: 9 17.081 1.865 0.964 0.881 0.875 0.750 N 1.365 9 residues pruned to eliminate duplicates Z: 9 7.169 1.892 0.545 0.435 0.750 0.250 CB 1.237 9 residues pruned to eliminate duplicates Z: 7 5.241 2.049 0.486 0.371 0.500 0.167 N 1.615 7 residues pruned to eliminate duplicates Z: 8 5.007 2.054 0.274 0.398 0.714 0.286 CB 1.127 8 residues pruned to eliminate duplicates Z: 9 7.293 1.946 0.340 0.474 0.875 0.500 CB 1.160 8 residues pruned to eliminate duplicates Z: 9 9.389 1.856 0.395 0.651 0.750 0.500 CB 1.484 9 residues pruned to eliminate duplicates Z: 11 13.845 1.910 0.928 0.699 0.800 0.600 CA 1.239 17 residues pruned to eliminate duplicates Z: 11 14.874 1.730 0.912 0.760 1.000 0.500 CA 1.128 11 residues pruned to eliminate duplicates Z: 6 13.363 2.132 0.822 0.780 0.800 0.600 CA 1.503 6 residues pruned to eliminate duplicates Z: 9 7.282 1.910 0.475 0.456 0.875 0.250 CB 1.092 6 residues pruned to eliminate duplicates Z: 7 6.839 2.108 0.248 0.517 0.833 0.333 CB 1.252 7 residues pruned to eliminate duplicates Z: 6 3.492 2.046 0.638 0.289 0.600 0.200 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 21.288 2.728 0.815 0.684 1.000 1.000 CB 1.625 6 residues pruned to eliminate duplicates Z: 7 22.510 2.487 0.885 0.670 1.000 0.667 CA 1.676 7 residues pruned to eliminate duplicates Z: 11 23.485 2.434 0.671 0.657 0.900 0.500 CB 1.754 11 residues pruned to eliminate duplicates Z: 11 23.415 2.431 0.610 0.704 0.900 0.500 CA 1.746 11 residues pruned to eliminate duplicates Z: 12 14.221 2.266 0.609 0.559 0.727 0.545 CA 1.526 12 residues pruned to eliminate duplicates Z: 10 23.213 2.516 0.568 0.704 0.889 0.556 CA 1.833 10 residues pruned to eliminate duplicates Z: 10 25.944 2.500 0.800 0.711 0.889 0.667 N 1.785 10 residues pruned to eliminate duplicates Z: 10 30.014 2.523 0.921 0.737 0.889 0.556 CB 1.877 10 residues pruned to eliminate duplicates Z: 12 22.515 2.249 0.747 0.682 0.909 0.455 CB 1.607 11 residues pruned to eliminate duplicates Z: 8 3.784 1.505 0.359 0.375 0.857 0.286 CA 0.932 4 residues pruned to eliminate duplicates Z: 9 17.881 2.536 0.532 0.525 1.000 0.125 CB 1.587 16 residues pruned to eliminate duplicates Z: 9 17.728 2.500 0.508 0.544 1.000 0.250 CB 1.592 9 residues pruned to eliminate duplicates Z: 15 16.648 2.133 0.551 0.514 0.857 0.357 CB 1.548 15 residues pruned to eliminate duplicates Z: 9 14.599 2.321 0.552 0.621 0.875 0.625 CB 1.460 11 residues pruned to eliminate duplicates Z: 8 17.247 2.134 0.725 0.693 1.000 0.571 CB 1.484 8 residues pruned to eliminate duplicates Z: 13 11.211 2.046 0.724 0.459 0.667 0.417 CB 1.435 13 residues pruned to eliminate duplicates Z: 9 4.952 1.758 0.381 0.308 0.750 0.250 CB 1.190 5 residues pruned to eliminate duplicates Z: 9 10.037 2.253 0.574 0.634 0.750 0.375 CB 1.177 13 residues pruned to eliminate duplicates Z: 9 15.557 1.973 0.854 0.778 0.875 0.625 N 1.344 10 residues pruned to eliminate duplicates Z: 8 16.343 2.083 0.806 0.788 1.000 0.429 CB 1.274 9 residues pruned to eliminate duplicates Z: 10 13.261 1.807 0.907 0.705 0.889 0.444 N 1.198 10 residues pruned to eliminate duplicates Z: 9 10.861 2.091 0.344 0.590 0.875 0.500 CB 1.432 9 residues pruned to eliminate duplicates Z: 6 4.456 1.817 0.660 0.519 0.800 0.400 N 0.810 6 residues pruned to eliminate duplicates Z: 15 10.509 1.975 0.281 0.433 0.857 0.286 N 1.389 28 residues pruned to eliminate duplicates Z: 15 21.659 1.998 0.583 0.763 1.000 0.786 CB 1.449 15 residues pruned to eliminate duplicates Z: 10 20.297 2.101 0.616 0.761 1.000 0.778 CB 1.581 10 residues pruned to eliminate duplicates Z: 16 12.990 1.990 0.315 0.477 0.867 0.400 N 1.514 15 residues pruned to eliminate duplicates Z: 12 16.976 2.085 0.497 0.801 1.000 0.818 CB 1.260 12 residues pruned to eliminate duplicates Z: 19 11.715 1.950 0.457 0.463 0.722 0.389 CA 1.398 19 residues pruned to eliminate duplicates Z: 14 9.952 2.045 0.213 0.484 0.769 0.462 N 1.471 14 residues pruned to eliminate duplicates Z: 16 18.093 1.972 0.433 0.681 1.000 0.600 CB 1.400 16 residues pruned to eliminate duplicates Z: 17 14.874 1.925 0.618 0.573 0.875 0.625 CB 1.271 17 residues pruned to eliminate duplicates Z: 13 15.254 2.043 0.489 0.557 0.917 0.583 CB 1.494 13 residues pruned to eliminate duplicates Z: 15 12.044 1.929 0.408 0.548 0.857 0.571 CB 1.319 15 residues pruned to eliminate duplicates Z: 21 10.252 1.991 0.293 0.443 0.750 0.450 CB 1.259 21 residues pruned to eliminate duplicates Z: 17 9.841 2.068 0.285 0.420 0.812 0.312 CB 1.238 17 residues pruned to eliminate duplicates Z: 22 20.081 2.216 0.439 0.622 0.810 0.571 CB 1.512 23 residues pruned to eliminate duplicates Z: 9 17.009 2.321 0.385 0.768 0.875 0.875 CB 1.687 9 residues pruned to eliminate duplicates Z: 25 19.882 2.084 0.344 0.614 0.833 0.542 CB 1.561 25 residues pruned to eliminate duplicates Z: 9 17.902 2.367 0.463 0.696 0.875 0.625 CB 1.746 9 residues pruned to eliminate duplicates Z: 24 20.033 2.128 0.431 0.558 0.826 0.522 CB 1.571 24 residues pruned to eliminate duplicates Z: 9 13.706 2.376 0.267 0.669 0.750 0.375 N 1.837 9 residues pruned to eliminate duplicates Z: 21 17.283 2.257 0.250 0.540 0.800 0.500 CB 1.647 21 residues pruned to eliminate duplicates Z: 6 4.843 1.974 0.609 0.278 0.800 0.400 N 1.096 5 residues pruned to eliminate duplicates Z: 11 17.593 2.098 0.764 0.630 1.000 0.500 CA 1.331 12 residues pruned to eliminate duplicates Z: 11 18.829 2.124 0.928 0.572 1.000 0.500 CA 1.357 10 residues pruned to eliminate duplicates 169 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 8 E: 14 F: 9 G: 6 H: 12 I: 12 J: 14 K: 13 L: 14 M: 8 N: 26 O: 11 CC for partial structure against native data = 12.97 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.724, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.848, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.876, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.850, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.816, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.804, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.783, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.776, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2141 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 424 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 10.764 1.984 0.215 0.759 1.000 0.444 CB 1.182 B: 7 15.155 2.232 0.341 0.731 1.000 0.833 CB 1.679 C: 12 24.526 2.364 1.104 0.606 0.909 0.455 CB 1.479 7 residues pruned to eliminate duplicates D: 8 14.350 2.151 0.156 0.781 1.000 0.571 CA 1.703 E: 9 11.052 1.990 0.298 0.586 0.875 0.375 CB 1.593 8 residues pruned to eliminate duplicates F: 9 15.117 1.926 0.667 0.707 1.000 0.625 CB 1.380 8 residues pruned to eliminate duplicates G: 9 4.456 2.145 0.026 0.311 0.750 0.375 CB 1.177 H: 7 10.934 2.207 0.555 0.303 1.000 0.500 CB 1.620 I: 12 17.388 2.344 0.324 0.722 0.909 0.636 CB 1.521 12 residues pruned to eliminate duplicates J: 8 9.390 2.065 0.056 0.727 0.857 0.571 CB 1.548 8 residues pruned to eliminate duplicates K: 7 12.495 2.487 0.478 0.688 0.833 0.667 CB 1.402 7 residues pruned to eliminate duplicates L: 6 3.968 1.648 -0.056 0.666 0.800 0.600 N 1.223 M: 12 20.762 1.926 0.862 0.785 0.909 0.636 N 1.494 N: 13 16.961 1.831 0.800 0.784 0.833 0.667 CB 1.388 13 residues pruned to eliminate duplicates O: 10 20.022 1.788 1.308 0.740 0.889 0.444 CB 1.467 9 residues pruned to eliminate duplicates P: 6 5.538 1.955 0.274 0.433 1.000 0.600 CB 1.066 Q: 8 7.078 1.957 0.406 0.510 0.714 0.286 CB 1.348 7 residues pruned to eliminate duplicates R: 7 7.922 1.980 0.251 0.627 0.833 0.333 CB 1.390 S: 9 16.563 1.775 0.821 0.790 1.000 0.625 N 1.405 9 residues pruned to eliminate duplicates T: 9 9.804 2.078 0.616 0.724 0.500 0.250 O 1.688 9 residues pruned to eliminate duplicates U: 6 3.786 1.743 0.024 0.549 0.800 0.400 N 1.131 V: 10 6.713 1.954 0.150 0.334 0.778 0.333 CB 1.535 W: 10 15.226 2.030 0.809 0.680 0.889 0.667 CA 1.317 X: 9 15.870 1.951 0.540 0.637 1.000 0.500 N 1.643 9 residues pruned to eliminate duplicates Y: 7 7.179 2.103 -0.070 0.517 0.833 0.667 N 1.768 Z: 9 9.319 2.240 -0.056 0.757 1.000 0.250 N 1.239 9 residues pruned to eliminate duplicates Z: 7 3.011 1.917 -0.211 0.771 0.833 0.333 CB 0.768 Z: 7 26.892 2.469 0.831 0.844 1.000 0.667 CA 1.807 7 residues pruned to eliminate duplicates Z: 9 6.903 1.765 0.360 0.506 0.750 0.500 O 1.348 7 residues pruned to eliminate duplicates Z: 6 6.563 2.060 0.376 0.586 0.800 0.400 CB 1.191 Z: 9 10.543 2.077 0.444 0.774 0.875 0.750 CB 1.114 Z: 6 5.998 2.080 0.299 0.713 0.800 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 6 7.964 1.884 0.523 0.807 0.800 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 6 4.763 1.866 0.441 0.339 0.600 0.400 CB 1.574 Z: 8 11.653 1.734 0.561 0.758 0.857 0.571 CA 1.508 8 residues pruned to eliminate duplicates Z: 10 13.343 1.953 0.695 0.637 0.889 0.778 CB 1.330 9 residues pruned to eliminate duplicates Z: 6 3.816 1.825 0.505 0.662 0.400 0.400 CB 1.337 Z: 7 2.274 1.585 0.073 0.423 0.667 0.333 N 0.887 7 residues pruned to eliminate duplicates Z: 7 8.979 2.020 0.035 0.772 1.000 0.667 CB 1.379 9 residues pruned to eliminate duplicates Z: 7 4.212 1.598 0.757 0.326 0.833 0.333 CA 0.890 7 residues pruned to eliminate duplicates Z: 19 11.817 1.954 0.321 0.539 0.889 0.444 CB 1.168 Z: 7 5.794 1.893 0.704 0.533 0.833 0.667 CB 0.851 7 residues pruned to eliminate duplicates Z: 10 14.708 2.108 0.498 0.677 0.889 0.667 CB 1.484 8 residues pruned to eliminate duplicates Z: 11 25.622 2.269 0.968 0.735 1.000 0.500 CB 1.469 11 residues pruned to eliminate duplicates Z: 7 6.064 1.815 1.409 0.288 0.667 0.333 CA 1.078 Z: 8 4.638 1.796 -0.056 0.508 0.714 0.571 CA 1.436 Z: 6 6.363 1.886 0.412 0.484 0.800 0.600 N 1.357 Z: 7 4.848 1.812 -0.054 0.478 0.833 0.500 CB 1.417 7 residues pruned to eliminate duplicates Z: 10 6.746 1.938 0.446 0.236 0.778 0.556 CB 1.401 Z: 11 7.711 1.763 0.389 0.634 0.600 0.300 CB 1.464 11 residues pruned to eliminate duplicates Z: 6 5.547 1.897 0.237 0.632 0.800 0.600 CB 1.167 Z: 8 11.348 1.942 0.485 0.681 1.000 0.571 CB 1.259 8 residues pruned to eliminate duplicates Z: 8 6.628 1.784 -0.037 0.605 0.857 0.571 CB 1.539 6 residues pruned to eliminate duplicates Z: 8 7.784 1.494 0.701 0.743 1.000 0.714 CB 0.931 Z: 7 13.089 2.004 0.491 0.717 1.000 0.667 N 1.469 Z: 7 12.524 2.179 0.636 0.631 0.833 0.333 CB 1.522 7 residues pruned to eliminate duplicates Z: 6 10.274 2.121 0.488 0.799 0.800 0.800 N 1.400 6 residues pruned to eliminate duplicates Z: 8 5.960 1.747 0.468 0.853 1.000 0.429 CB 0.649 Z: 6 6.085 1.815 0.197 0.670 1.000 0.800 CB 1.070 6 residues pruned to eliminate duplicates Z: 8 13.067 2.162 0.682 0.753 1.000 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 11 21.211 2.007 0.860 0.836 0.900 0.700 CB 1.494 12 residues pruned to eliminate duplicates Z: 9 2.889 1.591 0.735 0.320 0.625 0.375 CB 0.722 Z: 8 12.923 2.070 0.421 0.671 1.000 0.429 CB 1.419 8 residues pruned to eliminate duplicates Z: 6 4.846 1.217 0.660 0.631 1.000 0.600 CA 0.949 5 residues pruned to eliminate duplicates Z: 11 12.583 1.909 0.642 0.643 1.000 0.500 CA 1.111 11 residues pruned to eliminate duplicates Z: 7 11.680 2.081 0.646 0.856 0.833 0.667 CB 1.232 6 residues pruned to eliminate duplicates Z: 6 10.261 2.127 1.134 0.791 0.800 0.600 CB 0.979 13 residues pruned to eliminate duplicates Z: 6 3.633 1.508 0.480 0.633 1.000 0.200 N 0.642 6 residues pruned to eliminate duplicates Z: 7 6.770 1.730 0.466 0.839 0.833 0.667 O 0.977 6 residues pruned to eliminate duplicates Z: 8 2.446 1.487 0.193 0.209 0.714 0.429 C 1.028 Z: 6 3.491 1.674 0.311 0.273 0.800 0.600 CB 1.151 Z: 12 11.187 1.989 0.442 0.697 0.727 0.545 CB 1.351 12 residues pruned to eliminate duplicates Z: 11 4.084 1.811 0.310 0.181 0.700 0.400 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 2.257 1.140 -0.055 0.721 1.000 0.800 O 0.767 Z: 6 3.989 1.505 0.557 0.442 0.800 0.400 CB 1.010 Z: 8 5.295 2.039 0.427 0.730 0.857 0.429 CB 0.652 8 residues pruned to eliminate duplicates Z: 9 4.801 1.893 0.128 0.679 0.750 0.625 CB 0.899 9 residues pruned to eliminate duplicates Z: 10 13.475 1.811 0.594 0.734 1.000 0.667 CB 1.261 8 residues pruned to eliminate duplicates Z: 8 7.199 1.674 0.569 0.674 0.857 0.714 N 1.030 Z: 6 13.825 2.478 0.392 0.830 0.800 0.600 CA 1.684 6 residues pruned to eliminate duplicates Z: 10 6.026 1.900 0.324 0.356 0.778 0.444 CB 1.200 Z: 7 11.560 1.937 0.437 0.801 1.000 0.667 CB 1.303 15 residues pruned to eliminate duplicates Z: 6 2.106 1.499 0.902 0.281 0.600 0.400 CB 0.705 Z: 7 6.141 1.968 0.410 0.253 0.833 0.333 CA 1.441 7 residues pruned to eliminate duplicates Z: 10 19.431 2.108 0.771 0.650 1.000 0.778 CA 1.508 10 residues pruned to eliminate duplicates Z: 6 5.466 2.216 0.326 0.458 0.600 0.400 N 1.448 6 residues pruned to eliminate duplicates Z: 8 4.880 1.565 0.909 0.382 0.714 0.286 CB 0.980 Z: 20 12.734 1.915 0.610 0.415 0.842 0.474 CB 1.229 18 residues pruned to eliminate duplicates Z: 6 2.030 1.826 -0.197 0.246 1.000 0.400 CB 0.830 6 residues pruned to eliminate duplicates Z: 8 17.530 1.979 0.898 0.826 0.857 0.571 CB 1.552 8 residues pruned to eliminate duplicates Z: 6 4.786 1.364 0.467 0.708 1.000 0.600 N 0.885 Z: 11 16.894 2.344 0.356 0.750 0.900 0.700 CB 1.494 11 residues pruned to eliminate duplicates Z: 7 2.197 1.849 0.115 0.377 0.500 0.500 CB 0.992 Z: 6 3.060 1.389 1.058 0.290 0.800 0.400 CB 0.757 Z: 7 5.482 1.953 0.390 0.601 1.000 1.000 CB 0.749 7 residues pruned to eliminate duplicates Z: 8 18.479 1.993 0.998 0.701 1.000 0.286 N 1.461 9 residues pruned to eliminate duplicates Z: 12 7.088 1.768 0.455 0.393 0.727 0.455 CB 1.280 Z: 10 4.047 1.651 0.327 0.286 0.778 0.333 CB 1.007 10 residues pruned to eliminate duplicates 6 1.861 1.606 0.024 0.100 0.800 0.400 CB 1.054 ? Z: 6 3.569 1.574 0.164 0.564 1.000 0.800 CB 0.819 Z: 14 3.742 1.651 0.254 0.177 0.692 0.385 CB 1.070 Z: 7 3.925 1.414 0.422 0.627 0.667 0.667 CB 1.061 Z: 12 20.598 2.356 0.422 0.802 0.909 0.727 CB 1.566 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.241 2.064 -0.133 0.494 0.833 0.667 CB 1.443 Z: 9 8.351 1.663 0.297 0.522 1.000 0.500 O 1.339 Z: 7 5.656 1.579 0.024 0.631 1.000 0.333 O 1.263 6 residues pruned to eliminate duplicates Z: 7 2.901 1.466 -0.264 0.578 0.833 0.500 N 1.221 7 residues pruned to eliminate duplicates Z: 11 5.487 1.447 0.186 0.541 0.900 0.500 N 1.080 7 residues pruned to eliminate duplicates Z: 7 4.122 1.485 -0.026 0.656 0.833 0.833 O 1.208 7 residues pruned to eliminate duplicates Z: 8 7.008 2.167 0.310 0.432 0.714 0.571 CB 1.401 8 residues pruned to eliminate duplicates Z: 9 7.890 2.189 0.281 0.467 0.750 0.500 CB 1.372 9 residues pruned to eliminate duplicates Z: 7 10.636 2.325 0.190 0.445 0.833 0.667 N 1.992 9 residues pruned to eliminate duplicates Z: 7 2.470 1.343 0.337 0.357 0.667 0.333 CA 0.983 Z: 7 6.786 1.789 0.490 0.748 0.667 0.000 N 1.248 Z: 11 15.885 2.041 0.675 0.805 0.800 0.300 CB 1.407 18 residues pruned to eliminate duplicates Z: 8 5.952 1.987 0.340 0.396 0.714 0.143 CA 1.320 Z: 9 26.922 2.090 1.093 0.845 1.000 0.250 CB 1.618 18 residues pruned to eliminate duplicates Z: 14 17.681 1.786 0.518 0.822 1.000 0.462 CB 1.368 14 residues pruned to eliminate duplicates Z: 12 30.330 2.050 1.047 0.779 1.000 0.636 CB 1.704 9 residues pruned to eliminate duplicates Z: 12 23.642 2.045 0.920 0.843 0.818 0.636 CB 1.652 14 residues pruned to eliminate duplicates Z: 10 14.806 1.908 1.053 0.759 0.667 0.222 CB 1.501 10 residues pruned to eliminate duplicates Z: 11 12.422 1.910 0.521 0.476 0.900 0.600 CB 1.539 11 residues pruned to eliminate duplicates Z: 7 8.792 1.840 0.470 0.501 0.833 0.667 CB 1.590 7 residues pruned to eliminate duplicates Z: 7 5.365 1.689 0.364 0.511 0.667 0.500 O 1.409 7 residues pruned to eliminate duplicates Z: 14 7.844 1.723 0.546 0.385 0.692 0.154 CB 1.333 14 residues pruned to eliminate duplicates Z: 6 4.154 1.630 0.096 0.361 1.000 0.400 CA 1.208 Z: 8 4.830 1.620 -0.038 0.642 1.000 0.429 CB 1.026 6 residues pruned to eliminate duplicates Z: 6 3.126 1.508 0.145 0.615 1.000 0.800 CB 0.726 4 residues pruned to eliminate duplicates Z: 7 4.242 1.927 0.222 0.623 0.833 0.167 CB 0.786 7 residues pruned to eliminate duplicates Z: 12 9.833 1.971 0.287 0.601 1.000 0.636 CB 1.062 12 residues pruned to eliminate duplicates Z: 12 10.522 1.902 0.331 0.610 1.000 0.636 CB 1.129 10 residues pruned to eliminate duplicates Z: 8 7.947 1.998 0.218 0.610 0.714 0.286 CB 1.557 8 residues pruned to eliminate duplicates Z: 9 11.671 2.213 0.481 0.585 0.875 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 11 11.270 2.075 0.551 0.654 1.000 0.500 CB 0.959 11 residues pruned to eliminate duplicates Z: 10 9.893 2.134 0.399 0.606 0.778 0.444 CB 1.284 13 residues pruned to eliminate duplicates Z: 10 10.253 2.113 0.665 0.603 0.778 0.444 CB 1.132 10 residues pruned to eliminate duplicates Z: 10 4.828 1.853 0.419 0.513 0.556 0.333 CB 1.088 10 residues pruned to eliminate duplicates Z: 6 10.049 2.115 0.544 0.629 0.800 0.400 N 1.524 Z: 6 7.424 1.875 0.880 0.685 0.600 0.400 CB 1.325 6 residues pruned to eliminate duplicates Z: 7 12.359 1.879 0.839 0.858 0.833 0.667 N 1.290 5 residues pruned to eliminate duplicates Z: 9 17.442 1.759 1.027 0.840 1.000 0.500 N 1.291 8 residues pruned to eliminate duplicates Z: 9 13.523 1.808 1.084 0.793 0.875 0.750 N 1.121 9 residues pruned to eliminate duplicates Z: 8 4.355 1.842 0.367 0.248 0.714 0.429 CB 1.223 3 residues pruned to eliminate duplicates Z: 6 7.073 1.551 0.559 0.650 1.000 0.800 O 1.137 6 residues pruned to eliminate duplicates Z: 10 3.583 1.891 0.583 0.170 0.556 0.333 CB 1.072 10 residues pruned to eliminate duplicates Z: 9 13.499 2.266 0.580 0.684 0.750 0.375 CA 1.501 21 residues pruned to eliminate duplicates Z: 11 13.982 2.101 0.632 0.531 0.900 0.400 CB 1.390 10 residues pruned to eliminate duplicates Z: 8 13.780 2.217 0.469 0.709 0.857 0.429 CB 1.544 8 residues pruned to eliminate duplicates Z: 7 9.418 2.367 0.321 0.658 0.667 0.333 CA 1.593 7 residues pruned to eliminate duplicates Z: 10 13.841 2.081 0.500 0.690 0.889 0.444 CA 1.396 10 residues pruned to eliminate duplicates Z: 10 11.849 2.042 0.561 0.500 0.889 0.444 CA 1.394 10 residues pruned to eliminate duplicates Z: 12 7.099 1.912 0.471 0.460 0.818 0.545 CB 0.969 12 residues pruned to eliminate duplicates Z: 12 9.683 1.968 0.542 0.473 0.727 0.455 CB 1.359 8 residues pruned to eliminate duplicates Z: 9 10.657 1.969 0.589 0.648 0.625 0.375 CB 1.678 9 residues pruned to eliminate duplicates Z: 10 7.148 2.005 1.142 0.352 0.556 0.222 CB 1.172 11 residues pruned to eliminate duplicates Z: 11 33.085 2.438 0.832 0.800 1.000 0.600 CB 1.802 12 residues pruned to eliminate duplicates Z: 13 22.267 2.220 0.453 0.861 1.000 0.667 CB 1.464 12 residues pruned to eliminate duplicates Z: 11 20.491 2.438 0.573 0.730 0.800 0.700 CB 1.717 11 residues pruned to eliminate duplicates Z: 13 16.795 2.348 0.472 0.657 0.750 0.500 N 1.617 13 residues pruned to eliminate duplicates Z: 13 20.930 2.361 0.591 0.741 0.750 0.417 CB 1.728 13 residues pruned to eliminate duplicates Z: 12 27.421 2.470 0.713 0.754 0.909 0.545 CA 1.715 12 residues pruned to eliminate duplicates Z: 12 21.496 2.494 0.441 0.745 0.818 0.545 CB 1.771 12 residues pruned to eliminate duplicates Z: 9 23.500 2.660 0.457 0.671 1.000 0.625 CB 1.832 9 residues pruned to eliminate duplicates Z: 12 18.320 2.352 0.527 0.670 0.818 0.364 CB 1.606 12 residues pruned to eliminate duplicates Z: 13 23.425 2.414 0.466 0.724 0.917 0.500 CA 1.703 13 residues pruned to eliminate duplicates Z: 15 12.977 1.832 0.650 0.375 0.929 0.429 CB 1.413 12 residues pruned to eliminate duplicates Z: 13 13.860 1.774 0.699 0.609 0.917 0.417 CB 1.306 12 residues pruned to eliminate duplicates Z: 12 14.852 1.864 0.639 0.553 0.909 0.182 CB 1.531 11 residues pruned to eliminate duplicates Z: 8 15.208 2.295 0.415 0.713 0.857 0.143 CB 1.703 8 residues pruned to eliminate duplicates Z: 11 11.725 2.015 0.618 0.511 0.800 0.200 CB 1.406 13 residues pruned to eliminate duplicates Z: 10 13.170 2.090 0.682 0.421 1.000 0.333 CB 1.356 10 residues pruned to eliminate duplicates Z: 14 17.899 2.022 0.597 0.535 0.923 0.385 CB 1.609 12 residues pruned to eliminate duplicates Z: 9 12.853 1.952 0.271 0.630 1.000 0.375 CA 1.620 9 residues pruned to eliminate duplicates Z: 15 13.241 1.834 0.403 0.482 1.000 0.214 CB 1.400 14 residues pruned to eliminate duplicates Z: 8 12.838 2.029 0.423 0.710 0.857 0.286 CB 1.621 8 residues pruned to eliminate duplicates Z: 16 10.778 1.909 0.450 0.460 0.667 0.467 CB 1.571 16 residues pruned to eliminate duplicates Z: 7 4.200 1.916 0.845 0.277 0.667 0.333 CB 0.936 7 residues pruned to eliminate duplicates Z: 8 9.843 2.072 0.752 0.619 0.857 0.429 CB 1.069 8 residues pruned to eliminate duplicates Z: 7 10.944 2.244 0.617 0.703 0.833 0.333 N 1.228 7 residues pruned to eliminate duplicates Z: 7 14.904 2.221 0.706 0.763 1.000 0.667 N 1.272 7 residues pruned to eliminate duplicates Z: 9 13.331 1.999 0.552 0.571 1.000 0.500 CB 1.419 9 residues pruned to eliminate duplicates Z: 8 11.628 2.108 0.788 0.579 0.857 0.286 CB 1.261 8 residues pruned to eliminate duplicates Z: 7 17.283 2.201 0.738 0.794 1.000 1.000 CB 1.425 7 residues pruned to eliminate duplicates Z: 18 17.503 2.073 0.458 0.557 0.882 0.353 N 1.507 21 residues pruned to eliminate duplicates Z: 8 11.349 2.002 0.445 0.786 1.000 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 24 19.210 2.048 0.412 0.508 0.913 0.435 CA 1.504 28 residues pruned to eliminate duplicates Z: 7 8.205 2.066 0.317 0.756 0.833 0.833 CB 1.177 7 residues pruned to eliminate duplicates Z: 14 13.535 2.017 0.332 0.654 0.846 0.462 CB 1.430 14 residues pruned to eliminate duplicates Z: 12 10.542 2.155 0.276 0.616 0.727 0.545 CB 1.424 14 residues pruned to eliminate duplicates Z: 13 9.938 1.881 0.416 0.670 0.750 0.667 CB 1.228 13 residues pruned to eliminate duplicates Z: 20 15.518 1.997 0.448 0.512 0.895 0.421 CB 1.360 18 residues pruned to eliminate duplicates Z: 13 15.533 1.983 0.497 0.666 0.917 0.500 CB 1.413 13 residues pruned to eliminate duplicates Z: 16 8.201 1.898 0.252 0.483 0.733 0.600 CB 1.236 16 residues pruned to eliminate duplicates Z: 22 17.711 2.064 0.429 0.612 0.905 0.476 CB 1.302 22 residues pruned to eliminate duplicates Z: 22 18.591 2.099 0.482 0.589 0.857 0.476 CB 1.397 22 residues pruned to eliminate duplicates Z: 18 7.839 1.954 0.382 0.517 0.588 0.235 CB 1.177 18 residues pruned to eliminate duplicates Z: 16 7.955 1.853 0.527 0.344 0.667 0.400 N 1.290 16 residues pruned to eliminate duplicates Z: 22 23.815 2.063 0.486 0.588 1.000 0.714 CB 1.558 33 residues pruned to eliminate duplicates Z: 9 11.263 2.149 0.337 0.675 0.875 0.875 CB 1.348 9 residues pruned to eliminate duplicates Z: 13 15.331 2.110 0.423 0.540 0.833 0.583 CA 1.702 13 residues pruned to eliminate duplicates Z: 11 14.318 1.967 0.952 0.558 0.900 0.700 CB 1.238 11 residues pruned to eliminate duplicates Z: 9 13.168 2.226 0.366 0.560 0.875 0.375 CA 1.650 9 residues pruned to eliminate duplicates Z: 23 18.416 2.136 0.549 0.565 0.773 0.364 CB 1.442 23 residues pruned to eliminate duplicates Z: 9 13.209 2.099 0.888 0.595 0.875 0.375 CA 1.230 8 residues pruned to eliminate duplicates Z: 10 10.741 2.073 0.556 0.570 0.778 0.444 CA 1.335 10 residues pruned to eliminate duplicates Z: 9 5.011 1.921 0.448 0.500 0.625 0.125 N 1.019 9 residues pruned to eliminate duplicates Z: 12 4.568 1.874 -0.046 0.307 0.727 0.182 CB 1.312 10 residues pruned to eliminate duplicates 155 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 11 D: 7 E: 13 F: 6 G: 11 H: 14 I: 14 J: 13 K: 15 L: 25 M: 10 CC for partial structure against native data = 12.99 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.748, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.876, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.902, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.871, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.851, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.833, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.820, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.809, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.800, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2100 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 423 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.755 2.178 0.527 0.605 0.857 0.571 CB 1.651 B: 11 26.601 2.482 0.585 0.803 0.900 0.800 CB 1.822 C: 8 14.902 2.003 0.998 0.695 1.000 0.571 CB 1.178 D: 8 13.160 2.008 0.763 0.655 1.000 0.714 CB 1.216 8 residues pruned to eliminate duplicates E: 6 11.967 2.438 0.244 0.793 1.000 0.800 CB 1.365 6 residues pruned to eliminate duplicates F: 10 7.030 1.770 0.071 0.674 0.889 0.333 CB 1.185 G: 10 13.500 2.301 0.248 0.714 0.889 0.778 CA 1.453 H: 7 3.358 2.110 -0.125 0.479 0.667 0.500 CB 1.137 I: 6 10.895 2.238 0.093 0.739 1.000 0.400 N 1.608 7 residues pruned to eliminate duplicates J: 7 8.258 2.180 0.034 0.566 0.833 0.667 CA 1.683 7 residues pruned to eliminate duplicates K: 6 5.760 1.858 0.154 0.623 0.800 0.400 C 1.338 L: 8 12.166 2.144 0.530 0.717 1.000 0.714 CB 1.152 8 residues pruned to eliminate duplicates M: 8 9.502 2.071 0.224 0.724 0.857 0.429 CB 1.350 N: 20 13.018 2.041 0.423 0.356 0.842 0.579 CB 1.427 O: 6 3.055 1.966 0.669 0.289 0.600 0.600 CB 0.880 P: 6 17.766 2.084 1.131 0.860 0.800 0.600 N 1.643 Q: 6 6.897 2.033 0.110 0.639 0.800 0.800 CB 1.499 R: 21 12.335 2.089 0.390 0.421 0.750 0.450 CB 1.375 21 residues pruned to eliminate duplicates 6 1.965 1.873 -0.112 0.149 0.600 0.200 N 1.357 ? S: 7 4.464 1.995 0.519 0.655 1.000 0.500 CB 0.521 T: 23 17.828 2.032 0.636 0.463 0.818 0.364 CB 1.452 29 residues pruned to eliminate duplicates U: 6 5.355 1.990 0.003 0.496 1.000 0.600 CB 1.204 V: 8 4.998 1.697 0.421 0.593 0.571 0.429 O 1.254 W: 9 3.851 1.730 0.071 0.444 0.750 0.625 CB 1.038 9 residues pruned to eliminate duplicates X: 7 2.170 2.084 -0.006 0.244 0.667 0.667 N 0.862 Y: 9 7.261 1.793 0.287 0.473 0.750 0.500 N 1.525 Z: 6 8.910 2.005 -0.157 0.815 1.000 0.800 O 1.793 6 residues pruned to eliminate duplicates Z: 7 13.815 1.933 1.087 0.727 0.833 0.500 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 7.517 1.691 0.692 0.817 0.833 0.833 CB 0.977 Z: 7 6.593 1.885 0.437 0.423 0.667 0.333 CA 1.615 Z: 6 7.450 1.909 0.159 0.481 1.000 0.400 O 1.535 Z: 6 6.332 2.059 0.220 0.450 0.800 0.400 CB 1.484 Z: 8 3.757 1.789 0.226 0.356 0.571 0.429 CB 1.324 Z: 6 8.913 2.185 0.785 0.605 0.600 0.600 CB 1.542 Z: 7 5.680 2.037 0.309 0.425 0.667 0.500 C 1.410 Z: 7 7.090 2.121 0.239 0.368 0.833 0.667 CB 1.524 7 residues pruned to eliminate duplicates Z: 7 2.925 2.342 0.098 0.114 0.500 0.333 CB 1.513 Z: 13 14.558 2.050 0.219 0.797 0.917 0.667 CB 1.414 12 residues pruned to eliminate duplicates Z: 6 6.005 1.803 0.143 0.398 1.000 0.600 N 1.452 8 residues pruned to eliminate duplicates Z: 6 4.070 1.819 -0.049 0.509 0.800 0.400 CB 1.304 6 residues pruned to eliminate duplicates Z: 7 5.215 1.537 0.133 0.738 0.833 0.500 CB 1.185 Z: 8 12.242 2.069 0.106 0.823 1.000 0.714 CB 1.528 8 residues pruned to eliminate duplicates Z: 7 13.400 2.142 0.363 0.786 1.000 0.667 CA 1.456 7 residues pruned to eliminate duplicates Z: 6 6.378 1.916 0.828 0.393 0.800 0.600 CB 1.140 Z: 7 5.976 1.983 0.313 0.494 0.833 0.667 CB 1.131 Z: 6 5.605 2.343 0.336 0.454 0.800 0.600 CB 1.049 Z: 10 15.707 2.195 0.370 0.619 1.000 0.556 CB 1.556 10 residues pruned to eliminate duplicates Z: 8 3.581 1.410 0.327 0.361 0.857 0.571 CA 0.980 6 residues pruned to eliminate duplicates Z: 7 3.840 1.922 0.521 0.509 0.667 0.500 CB 0.797 Z: 9 8.647 1.885 0.251 0.658 0.750 0.750 CB 1.493 Z: 10 16.387 2.126 0.903 0.726 0.889 0.778 CA 1.239 10 residues pruned to eliminate duplicates Z: 13 6.736 1.794 0.165 0.289 0.833 0.417 CB 1.415 12 residues pruned to eliminate duplicates Z: 9 5.739 2.070 0.019 0.337 1.000 0.750 CB 1.149 Z: 8 4.784 1.776 0.417 0.660 1.000 0.714 CB 0.619 8 residues pruned to eliminate duplicates Z: 8 7.639 1.826 0.269 0.719 1.000 0.714 CB 1.022 8 residues pruned to eliminate duplicates Z: 6 5.476 2.107 0.111 0.546 0.800 0.600 CB 1.249 6 residues pruned to eliminate duplicates Z: 6 2.501 1.671 0.269 0.607 0.800 0.600 CB 0.596 Z: 8 5.706 1.862 0.087 0.471 0.857 0.571 N 1.280 Z: 6 6.542 1.926 0.597 0.613 0.800 0.600 CB 1.068 6 residues pruned to eliminate duplicates Z: 13 6.860 1.511 0.260 0.702 1.000 0.667 CB 0.866 15 residues pruned to eliminate duplicates Z: 6 3.360 1.633 -0.062 0.548 1.000 0.800 CB 0.937 Z: 13 12.824 1.821 0.577 0.717 0.750 0.500 CB 1.412 14 residues pruned to eliminate duplicates Z: 11 12.500 2.258 0.432 0.568 0.900 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 13 5.694 1.691 0.415 0.331 0.917 0.667 CB 0.901 Z: 7 3.714 2.072 0.359 0.325 0.667 0.333 CB 0.979 7 residues pruned to eliminate duplicates Z: 10 4.597 1.477 0.518 0.203 0.778 0.444 O 1.250 Z: 6 9.135 2.091 0.290 0.647 1.000 0.400 CB 1.320 6 residues pruned to eliminate duplicates Z: 6 8.633 2.107 1.165 0.814 0.600 0.400 CB 1.074 Z: 11 8.888 1.991 0.793 0.689 0.700 0.200 CB 0.946 11 residues pruned to eliminate duplicates Z: 7 3.464 1.527 0.477 0.310 0.667 0.500 CB 1.161 Z: 8 7.074 1.659 0.471 0.610 0.857 0.714 CB 1.152 6 residues pruned to eliminate duplicates Z: 6 5.603 1.779 0.638 0.458 0.800 0.400 CB 1.122 Z: 8 3.532 1.795 0.068 0.254 0.857 0.286 CB 1.077 8 residues pruned to eliminate duplicates Z: 6 4.130 1.567 0.624 0.595 0.800 0.400 CB 0.828 Z: 6 6.172 2.008 0.377 0.655 0.800 0.800 CB 1.080 Z: 6 3.695 1.850 0.485 0.582 0.600 0.400 CB 0.926 Z: 19 11.258 1.885 0.460 0.506 0.833 0.500 CB 1.150 19 residues pruned to eliminate duplicates Z: 7 7.326 1.740 0.578 0.697 0.833 0.500 O 1.092 7 residues pruned to eliminate duplicates Z: 6 3.533 1.567 0.205 0.461 0.800 0.800 CB 1.088 Z: 10 9.656 2.173 0.434 0.494 0.667 0.556 N 1.559 10 residues pruned to eliminate duplicates Z: 10 5.884 1.836 0.568 0.419 0.556 0.556 CB 1.334 Z: 8 6.393 1.432 0.680 0.597 1.000 0.571 CB 0.916 Z: 12 26.094 2.268 0.626 0.808 1.000 0.909 CA 1.631 11 residues pruned to eliminate duplicates Z: 8 11.076 1.895 0.594 0.696 0.857 0.571 CB 1.352 Z: 8 11.699 1.771 1.004 0.482 1.000 0.571 N 1.269 Z: 8 4.659 1.627 0.171 0.407 0.857 0.857 O 1.189 Z: 7 3.310 1.837 0.269 0.436 0.833 0.667 CB 0.743 7 residues pruned to eliminate duplicates Z: 6 6.037 1.640 0.285 0.433 1.000 0.400 N 1.372 5 residues pruned to eliminate duplicates Z: 7 4.510 1.948 0.353 0.574 0.667 0.500 CB 0.976 6 residues pruned to eliminate duplicates Z: 9 13.177 2.163 0.811 0.709 0.875 0.500 CB 1.124 8 residues pruned to eliminate duplicates Z: 12 4.764 1.848 0.379 0.301 0.636 0.455 CB 1.106 Z: 6 3.493 1.909 0.082 0.425 0.600 0.400 O 1.364 Z: 7 6.744 1.830 -0.061 0.709 1.000 0.833 CB 1.325 Z: 7 7.183 1.878 0.367 0.539 1.000 0.500 CB 1.100 Z: 6 7.123 1.650 0.868 0.762 1.000 0.600 O 0.819 Z: 10 16.213 2.316 0.136 0.768 0.889 0.556 CB 1.823 10 residues pruned to eliminate duplicates Z: 8 9.304 1.679 0.957 0.726 0.714 0.286 CB 1.222 Z: 9 14.315 2.582 -0.035 0.719 1.000 0.625 CB 1.667 9 residues pruned to eliminate duplicates Z: 9 8.352 1.906 0.152 0.637 0.875 0.625 CB 1.352 9 residues pruned to eliminate duplicates 7 1.812 1.224 0.313 0.588 0.833 0.500 CB 0.508 ? Z: 6 3.663 1.888 0.114 0.612 0.800 0.800 N 0.875 7 residues pruned to eliminate duplicates Z: 12 12.421 1.915 0.398 0.582 0.909 0.636 CB 1.422 12 residues pruned to eliminate duplicates Z: 8 10.557 1.996 0.740 0.651 0.857 0.714 N 1.165 Z: 7 2.104 1.334 0.017 0.284 0.833 0.333 CB 0.970 Z: 8 3.444 1.528 0.733 0.475 0.571 0.286 CB 0.882 7 1.518 1.388 0.264 0.247 0.833 0.333 CB 0.567 ? Z: 7 4.038 1.511 0.647 0.793 0.833 0.500 CB 0.615 7 residues pruned to eliminate duplicates Z: 7 7.640 1.631 0.453 0.492 1.000 0.333 CB 1.326 8 residues pruned to eliminate duplicates Z: 6 4.402 1.682 0.254 0.205 1.000 0.400 C 1.325 Z: 10 9.353 2.136 0.342 0.547 0.778 0.333 CB 1.335 10 residues pruned to eliminate duplicates 7 1.343 1.703 0.429 0.213 0.333 0.333 CB 0.948 ? Z: 9 9.145 1.664 0.714 0.730 0.875 0.500 N 1.054 Z: 8 4.460 1.638 0.566 0.405 0.857 0.571 N 0.847 Z: 16 8.270 1.890 0.564 0.302 0.733 0.400 CB 1.229 16 residues pruned to eliminate duplicates Z: 6 4.967 1.694 0.335 0.563 1.000 0.600 CB 0.924 Z: 8 4.450 1.788 0.174 0.472 0.714 0.571 CB 1.155 Z: 17 5.807 1.621 0.521 0.184 0.688 0.312 N 1.252 Using tripeptides from previous cycle as seeds Z: 7 16.246 2.245 0.372 0.690 1.000 0.333 N 1.810 Z: 8 4.231 1.636 0.296 0.273 0.857 0.286 CB 1.138 Z: 10 10.369 1.746 0.655 0.688 0.889 0.556 CB 1.133 8 residues pruned to eliminate duplicates Z: 9 12.545 1.758 0.421 0.797 1.000 0.750 N 1.368 10 residues pruned to eliminate duplicates Z: 10 10.786 1.707 0.762 0.640 1.000 0.222 CB 1.049 10 residues pruned to eliminate duplicates Z: 6 8.313 1.840 1.279 0.700 0.800 0.400 CB 0.924 6 residues pruned to eliminate duplicates Z: 10 12.223 1.816 0.755 0.653 0.889 0.444 CB 1.248 9 residues pruned to eliminate duplicates Z: 9 14.851 1.654 1.546 0.745 0.875 0.250 N 1.145 9 residues pruned to eliminate duplicates Z: 7 3.334 1.483 1.094 0.537 0.667 0.500 CB 0.634 7 residues pruned to eliminate duplicates Z: 7 2.975 1.773 0.280 0.366 0.667 0.333 N 0.927 Z: 7 4.871 1.631 0.162 0.589 0.833 0.500 CA 1.156 5 residues pruned to eliminate duplicates Z: 6 6.373 1.637 0.058 0.754 1.000 0.800 N 1.312 6 residues pruned to eliminate duplicates Z: 7 2.607 1.375 0.250 0.358 0.667 0.167 N 1.082 Z: 12 23.640 1.891 0.873 0.888 1.000 0.636 N 1.449 12 residues pruned to eliminate duplicates Z: 12 23.794 1.939 0.833 0.839 1.000 0.545 CB 1.507 12 residues pruned to eliminate duplicates Z: 13 20.968 1.965 0.546 0.820 0.917 0.500 CB 1.647 11 residues pruned to eliminate duplicates Z: 9 14.615 1.983 0.858 0.765 0.750 0.625 N 1.478 9 residues pruned to eliminate duplicates Z: 11 13.801 1.908 0.536 0.716 0.800 0.400 N 1.531 11 residues pruned to eliminate duplicates Z: 8 14.911 1.951 0.812 0.693 0.857 0.429 CA 1.559 8 residues pruned to eliminate duplicates Z: 13 7.777 1.673 0.780 0.385 0.750 0.500 CB 1.136 13 residues pruned to eliminate duplicates Z: 8 14.231 1.929 0.860 0.611 1.000 0.714 CB 1.349 8 residues pruned to eliminate duplicates Z: 10 15.213 1.888 1.052 0.671 0.889 0.444 N 1.257 10 residues pruned to eliminate duplicates Z: 12 22.628 1.836 1.065 0.743 1.000 0.818 N 1.448 12 residues pruned to eliminate duplicates Z: 6 4.981 2.016 0.028 0.353 0.800 0.600 CB 1.575 6 residues pruned to eliminate duplicates Z: 7 4.320 1.946 0.204 0.317 0.667 0.333 CB 1.382 7 residues pruned to eliminate duplicates Z: 6 4.702 1.982 0.218 0.328 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 10 14.601 2.178 0.603 0.632 1.000 0.778 CB 1.232 9 residues pruned to eliminate duplicates Z: 6 9.412 1.857 0.953 0.638 0.800 0.400 CB 1.275 6 residues pruned to eliminate duplicates Z: 10 14.194 2.187 0.671 0.559 0.889 0.444 CB 1.376 10 residues pruned to eliminate duplicates Z: 9 12.996 2.258 0.601 0.623 0.875 0.375 CB 1.294 9 residues pruned to eliminate duplicates Z: 9 13.528 2.151 0.468 0.575 1.000 0.375 CB 1.409 9 residues pruned to eliminate duplicates Z: 7 8.446 2.181 0.841 0.518 0.667 0.333 CB 1.265 7 residues pruned to eliminate duplicates Z: 10 12.803 2.132 0.666 0.590 0.889 0.333 CB 1.240 10 residues pruned to eliminate duplicates Z: 6 6.460 1.964 0.421 0.472 0.800 0.600 CA 1.330 Z: 10 11.565 1.920 0.644 0.789 0.778 0.444 N 1.218 6 residues pruned to eliminate duplicates Z: 8 18.945 1.915 0.957 0.810 1.000 0.571 CB 1.459 10 residues pruned to eliminate duplicates Z: 9 15.026 1.949 0.848 0.768 0.875 0.375 N 1.329 9 residues pruned to eliminate duplicates Z: 6 4.426 1.803 0.578 0.442 0.600 0.200 N 1.231 6 residues pruned to eliminate duplicates Z: 9 2.547 1.977 0.502 0.262 0.625 0.125 CB 0.637 Z: 9 13.228 1.969 0.553 0.811 0.875 0.750 CB 1.333 8 residues pruned to eliminate duplicates Z: 8 12.539 2.104 0.348 0.745 0.857 0.571 CB 1.567 8 residues pruned to eliminate duplicates Z: 8 9.803 2.187 0.544 0.636 0.571 0.429 CB 1.691 8 residues pruned to eliminate duplicates Z: 15 7.360 1.981 0.260 0.344 0.714 0.429 CB 1.307 15 residues pruned to eliminate duplicates Z: 10 13.631 2.061 0.469 0.682 1.000 0.556 CB 1.270 9 residues pruned to eliminate duplicates Z: 9 16.681 2.152 1.008 0.656 0.875 0.500 CB 1.350 9 residues pruned to eliminate duplicates Z: 9 12.587 2.143 0.742 0.632 0.875 0.625 CB 1.203 9 residues pruned to eliminate duplicates Z: 10 6.619 2.030 0.081 0.525 0.778 0.444 CB 1.262 10 residues pruned to eliminate duplicates Z: 17 6.598 1.738 0.224 0.283 0.938 0.375 CB 1.056 6 residues pruned to eliminate duplicates Z: 10 10.359 1.992 0.532 0.566 0.889 0.333 CB 1.194 10 residues pruned to eliminate duplicates Z: 8 3.865 1.717 0.455 0.466 0.571 0.286 CB 1.058 8 residues pruned to eliminate duplicates Z: 8 11.182 2.348 0.020 0.756 1.000 0.571 CB 1.405 8 residues pruned to eliminate duplicates Z: 9 10.354 2.359 0.401 0.622 1.000 0.375 CB 0.987 9 residues pruned to eliminate duplicates Z: 12 25.756 2.376 0.488 0.773 1.000 0.636 CA 1.725 12 residues pruned to eliminate duplicates Z: 9 11.892 2.315 0.271 0.659 0.875 0.625 CB 1.408 18 residues pruned to eliminate duplicates Z: 11 25.969 2.465 0.671 0.718 0.900 0.500 CA 1.818 11 residues pruned to eliminate duplicates Z: 10 21.857 2.513 0.451 0.641 1.000 0.444 CA 1.751 10 residues pruned to eliminate duplicates Z: 11 20.062 2.529 0.209 0.704 0.900 0.600 CA 1.915 11 residues pruned to eliminate duplicates Z: 12 21.878 2.283 0.487 0.657 1.000 0.818 CB 1.680 12 residues pruned to eliminate duplicates Z: 11 31.273 2.453 0.655 0.807 1.000 0.800 CB 1.864 12 residues pruned to eliminate duplicates Z: 12 19.550 2.318 0.365 0.782 0.909 0.455 CB 1.597 12 residues pruned to eliminate duplicates Z: 14 18.054 2.239 0.581 0.657 0.923 0.615 CB 1.324 14 residues pruned to eliminate duplicates Z: 8 6.259 1.739 0.173 0.549 0.857 0.286 CB 1.290 Z: 9 6.415 1.736 0.123 0.505 0.750 0.250 N 1.543 13 residues pruned to eliminate duplicates Z: 10 18.237 2.185 0.391 0.700 1.000 0.444 CA 1.667 10 residues pruned to eliminate duplicates Z: 11 16.887 2.047 0.827 0.636 1.000 0.400 CB 1.258 11 residues pruned to eliminate duplicates Z: 15 15.791 2.059 0.508 0.414 0.929 0.286 CB 1.601 15 residues pruned to eliminate duplicates Z: 17 10.952 1.958 0.420 0.454 0.750 0.312 CB 1.376 17 residues pruned to eliminate duplicates Z: 12 11.370 2.124 0.296 0.529 0.909 0.455 CB 1.331 12 residues pruned to eliminate duplicates Z: 12 16.113 2.207 0.527 0.509 0.909 0.545 CB 1.571 9 residues pruned to eliminate duplicates Z: 8 8.911 2.163 0.247 0.577 0.714 0.571 CB 1.623 8 residues pruned to eliminate duplicates Z: 10 6.481 1.978 0.547 0.243 0.778 0.222 CB 1.222 10 residues pruned to eliminate duplicates Z: 8 7.112 1.910 0.683 0.317 0.714 0.429 N 1.433 8 residues pruned to eliminate duplicates Z: 9 7.064 1.938 0.806 0.290 0.625 0.500 N 1.444 9 residues pruned to eliminate duplicates Z: 8 2.301 1.782 0.446 0.177 0.429 0.143 CA 1.162 7 residues pruned to eliminate duplicates Z: 10 9.241 1.809 0.376 0.558 1.000 0.667 CB 1.170 10 residues pruned to eliminate duplicates Z: 12 12.913 1.897 0.623 0.530 0.818 0.273 CB 1.501 12 residues pruned to eliminate duplicates Z: 14 8.517 1.774 0.185 0.546 0.769 0.308 CB 1.397 14 residues pruned to eliminate duplicates Z: 14 11.535 1.899 0.600 0.520 0.769 0.538 CB 1.342 14 residues pruned to eliminate duplicates Z: 26 20.551 2.016 0.512 0.513 0.920 0.520 CB 1.447 26 residues pruned to eliminate duplicates Z: 12 8.002 1.985 0.121 0.553 0.909 0.545 CB 1.133 12 residues pruned to eliminate duplicates Z: 13 11.505 1.953 0.250 0.528 0.917 0.583 CB 1.443 13 residues pruned to eliminate duplicates Z: 16 14.080 2.095 0.247 0.543 0.933 0.467 CB 1.430 16 residues pruned to eliminate duplicates Z: 13 15.113 1.998 0.386 0.616 1.000 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 18 15.839 1.921 0.419 0.472 1.000 0.588 CB 1.450 18 residues pruned to eliminate duplicates Z: 14 14.688 1.983 0.506 0.578 0.923 0.615 CB 1.370 14 residues pruned to eliminate duplicates Z: 16 12.981 2.021 0.226 0.512 0.933 0.533 CB 1.432 16 residues pruned to eliminate duplicates Z: 17 12.828 1.945 0.400 0.461 0.875 0.312 CB 1.401 17 residues pruned to eliminate duplicates Z: 25 22.911 2.151 0.492 0.529 0.917 0.542 CA 1.546 23 residues pruned to eliminate duplicates Z: 11 17.740 2.314 0.314 0.689 1.000 0.500 CA 1.551 11 residues pruned to eliminate duplicates Z: 26 20.397 2.095 0.483 0.517 0.920 0.440 CB 1.404 26 residues pruned to eliminate duplicates Z: 12 17.711 2.156 0.882 0.511 0.909 0.455 CA 1.432 12 residues pruned to eliminate duplicates Z: 10 17.403 2.356 0.970 0.612 0.778 0.444 CA 1.446 10 residues pruned to eliminate duplicates Z: 13 21.175 2.248 0.898 0.475 0.917 0.333 CA 1.602 13 residues pruned to eliminate duplicates Z: 14 16.465 2.102 0.966 0.418 0.923 0.615 CA 1.304 14 residues pruned to eliminate duplicates Z: 7 3.955 2.191 0.706 0.272 0.500 0.000 CA 1.120 7 residues pruned to eliminate duplicates Z: 6 5.550 2.021 0.325 0.293 1.000 0.400 CA 1.168 6 residues pruned to eliminate duplicates Z: 7 7.580 2.128 0.303 0.324 0.833 0.500 CB 1.625 7 residues pruned to eliminate duplicates 165 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 7 E: 10 F: 9 G: 7 H: 14 I: 10 J: 21 K: 11 L: 16 M: 25 N: 14 CC for partial structure against native data = 13.37 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.743, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.862, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.890, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.862, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.843, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.826, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.814, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.802, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.793, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.784, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2063 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 417 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.161 2.112 0.587 0.689 0.857 0.714 CA 1.346 B: 10 16.984 2.479 0.414 0.708 0.778 0.333 CB 1.719 C: 9 11.386 1.863 0.486 0.650 0.875 0.625 CB 1.445 8 residues pruned to eliminate duplicates D: 8 7.479 2.231 0.158 0.555 0.857 0.286 CB 1.210 E: 11 12.027 2.191 0.475 0.747 0.700 0.500 CB 1.348 10 residues pruned to eliminate duplicates F: 6 12.037 2.243 0.750 0.704 0.800 0.400 N 1.423 G: 9 11.113 1.903 0.534 0.797 1.000 0.750 CB 1.038 H: 8 4.961 2.156 -0.022 0.536 1.000 0.286 CB 0.859 8 residues pruned to eliminate duplicates I: 8 9.308 1.915 0.180 0.760 1.000 0.857 CB 1.236 8 residues pruned to eliminate duplicates J: 8 11.964 2.074 0.483 0.751 1.000 0.714 CB 1.175 K: 10 12.631 1.927 0.588 0.752 1.000 0.667 CB 1.098 L: 8 5.934 1.809 0.309 0.471 0.857 0.571 CB 1.139 M: 13 19.806 2.045 0.386 0.806 0.917 0.750 CB 1.685 6 residues pruned to eliminate duplicates N: 9 10.101 1.974 0.158 0.491 1.000 0.500 CB 1.576 O: 6 2.748 2.024 0.005 0.315 0.600 0.400 CB 1.235 P: 18 9.226 1.877 0.634 0.375 0.706 0.294 CB 1.181 Q: 13 11.344 1.967 0.395 0.539 0.833 0.333 CB 1.378 R: 10 12.226 2.109 0.446 0.763 0.778 0.556 CB 1.361 10 residues pruned to eliminate duplicates S: 6 2.382 1.581 -0.434 0.551 1.000 0.800 CB 1.132 T: 8 2.729 2.068 -0.260 0.317 0.714 0.571 N 1.155 U: 10 3.596 1.898 0.166 0.363 0.667 0.333 CB 0.941 5 residues pruned to eliminate duplicates V: 6 6.824 2.098 0.232 0.555 1.000 0.600 C 1.119 W: 9 7.943 1.804 0.354 0.531 0.875 0.500 CB 1.274 10 residues pruned to eliminate duplicates X: 10 17.390 2.163 0.538 0.658 1.000 0.667 N 1.506 9 residues pruned to eliminate duplicates Y: 8 4.473 1.907 0.268 0.390 0.714 0.429 CB 1.100 Z: 9 9.994 1.882 0.727 0.768 0.750 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 7 4.190 1.671 0.359 0.407 0.667 0.333 CB 1.245 Z: 7 14.950 2.167 0.242 0.811 1.000 0.667 CB 1.730 8 residues pruned to eliminate duplicates Z: 8 15.239 1.883 0.955 0.766 1.000 0.714 CA 1.236 Z: 8 5.166 1.790 0.068 0.613 0.857 0.571 CB 1.071 Z: 8 9.263 1.909 0.286 0.758 1.000 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 10 7.797 1.828 0.400 0.528 0.778 0.333 N 1.270 16 residues pruned to eliminate duplicates 6 0.957 1.852 -0.344 0.381 0.600 0.400 CB 0.666 ? Z: 11 9.957 1.970 0.323 0.638 0.800 0.400 N 1.327 11 residues pruned to eliminate duplicates Z: 13 17.419 2.089 0.359 0.697 1.000 0.583 CB 1.480 14 residues pruned to eliminate duplicates Z: 8 13.518 1.951 0.306 0.676 1.000 0.429 CB 1.705 8 residues pruned to eliminate duplicates 6 0.722 1.493 0.392 0.296 0.600 0.600 CB 0.325 ? Z: 7 3.348 1.692 0.088 0.504 0.833 0.667 CB 0.887 Z: 6 4.853 1.806 0.106 0.529 0.800 0.400 CB 1.320 Z: 6 6.359 1.848 0.438 0.402 1.000 0.600 CB 1.187 Z: 6 4.273 1.889 0.124 0.755 0.600 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 6 4.380 1.637 0.418 0.613 0.600 0.600 CA 1.263 Z: 12 10.967 2.033 0.308 0.590 0.909 0.455 CB 1.256 12 residues pruned to eliminate duplicates Z: 7 20.279 2.491 0.283 0.879 1.000 0.833 CB 1.879 7 residues pruned to eliminate duplicates Z: 6 3.084 1.937 0.413 0.256 0.600 0.400 O 1.110 Z: 8 7.613 2.033 0.511 0.376 0.857 0.286 CB 1.247 7 residues pruned to eliminate duplicates Z: 12 9.532 1.732 0.617 0.796 0.636 0.545 CB 1.245 12 residues pruned to eliminate duplicates Z: 8 9.719 2.095 0.021 0.630 1.000 0.571 CA 1.519 Z: 11 4.181 1.856 0.163 0.379 0.600 0.400 CB 1.162 Z: 7 5.715 1.889 -0.020 0.503 0.833 0.500 N 1.509 6 residues pruned to eliminate duplicates Z: 7 4.361 1.654 0.424 0.692 0.833 0.833 CB 0.761 Z: 8 9.267 1.935 0.161 0.877 1.000 0.571 CB 1.133 8 residues pruned to eliminate duplicates Z: 8 4.020 1.435 0.046 0.477 0.857 0.429 CA 1.208 Z: 8 2.474 1.516 0.034 0.574 1.000 0.714 CB 0.556 8 residues pruned to eliminate duplicates Z: 7 7.359 1.883 0.415 0.400 1.000 0.833 CB 1.252 6 residues pruned to eliminate duplicates Z: 9 6.033 1.725 0.534 0.285 0.750 0.500 CB 1.369 Z: 6 3.870 1.489 0.773 0.458 1.000 0.800 CB 0.684 6 residues pruned to eliminate duplicates Z: 9 4.285 1.848 0.029 0.391 0.750 0.500 CB 1.193 Z: 6 11.819 2.238 0.775 0.758 0.600 0.600 N 1.763 6 residues pruned to eliminate duplicates Z: 6 5.191 2.089 0.211 0.548 0.800 0.600 CB 1.094 Z: 14 11.837 1.845 0.613 0.764 0.769 0.538 CB 1.134 14 residues pruned to eliminate duplicates Z: 8 16.545 2.436 0.345 0.841 1.000 0.714 CB 1.424 8 residues pruned to eliminate duplicates Z: 13 15.710 1.927 0.529 0.673 0.833 0.250 CB 1.576 12 residues pruned to eliminate duplicates Z: 12 14.242 1.907 0.517 0.765 0.727 0.455 CA 1.613 12 residues pruned to eliminate duplicates Z: 8 9.266 1.719 0.297 0.700 1.000 0.714 O 1.310 Z: 8 3.250 1.574 0.362 0.357 0.571 0.571 N 1.170 Z: 12 27.621 2.333 0.921 0.725 0.909 0.636 CB 1.668 12 residues pruned to eliminate duplicates Z: 8 6.001 1.847 0.421 0.425 0.857 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 13 11.697 2.054 0.457 0.461 0.750 0.417 CB 1.565 Z: 8 10.445 2.268 0.885 0.791 0.714 0.571 CB 1.001 8 residues pruned to eliminate duplicates Z: 8 13.238 2.020 0.800 0.820 1.000 0.857 CB 1.043 9 residues pruned to eliminate duplicates Z: 7 3.735 1.615 0.370 0.270 0.667 0.667 O 1.343 Z: 12 25.498 2.380 0.328 0.845 1.000 0.727 CB 1.807 12 residues pruned to eliminate duplicates Z: 9 11.766 1.866 0.605 0.733 1.000 0.375 CB 1.127 9 residues pruned to eliminate duplicates Z: 10 3.759 1.499 1.157 0.129 0.667 0.111 N 0.924 Z: 6 6.889 1.699 0.744 0.429 0.800 0.400 CB 1.398 Z: 8 9.324 2.099 0.464 0.611 0.857 0.429 CB 1.205 8 residues pruned to eliminate duplicates Z: 6 7.932 2.151 0.411 0.479 0.800 0.400 CB 1.492 6 residues pruned to eliminate duplicates Z: 6 2.106 1.524 0.174 0.156 1.000 0.400 N 0.803 6 residues pruned to eliminate duplicates Z: 7 11.892 1.781 0.495 0.728 1.000 0.333 CA 1.485 Z: 6 4.404 1.681 0.150 0.354 1.000 0.600 CB 1.192 7 residues pruned to eliminate duplicates Z: 12 7.663 1.687 0.597 0.459 0.818 0.545 N 1.093 Z: 7 2.990 1.778 0.751 0.239 0.500 0.500 CB 1.061 Z: 7 3.630 1.621 0.453 0.314 0.667 0.333 O 1.160 Z: 7 8.131 2.072 -0.113 0.737 1.000 0.833 O 1.461 Z: 8 15.019 2.367 0.098 0.820 1.000 0.714 CB 1.655 8 residues pruned to eliminate duplicates Z: 7 8.312 2.058 0.305 0.411 0.833 0.833 CA 1.664 7 residues pruned to eliminate duplicates Z: 11 5.231 1.691 0.475 0.436 0.800 0.600 CB 0.886 10 residues pruned to eliminate duplicates Z: 15 4.798 1.613 0.575 0.169 0.714 0.500 CB 1.057 Z: 8 4.177 1.924 0.031 0.393 0.571 0.571 O 1.559 8 residues pruned to eliminate duplicates Z: 14 5.340 1.572 0.510 0.311 0.692 0.231 CB 1.111 14 residues pruned to eliminate duplicates 6 1.434 1.105 0.151 0.336 0.800 0.800 O 0.754 ? Z: 6 2.803 1.249 0.730 0.790 0.800 0.400 CB 0.563 6 1.201 1.305 0.168 0.293 0.800 0.400 CB 0.555 ? Z: 6 2.914 1.667 0.324 0.376 0.800 0.400 N 0.843 Z: 9 7.893 1.865 0.147 0.698 1.000 0.750 CB 1.089 Using tripeptides from previous cycle as seeds Z: 9 3.578 1.832 0.199 0.262 0.625 0.500 CB 1.209 9 residues pruned to eliminate duplicates Z: 6 5.301 1.818 0.509 0.273 0.800 0.600 CA 1.396 Z: 8 19.189 2.024 1.037 0.765 0.857 0.429 CB 1.623 8 residues pruned to eliminate duplicates Z: 9 22.387 1.879 1.205 0.747 1.000 0.375 CB 1.533 8 residues pruned to eliminate duplicates Z: 10 14.316 1.886 0.909 0.717 0.778 0.444 CA 1.400 10 residues pruned to eliminate duplicates Z: 10 11.137 1.896 1.041 0.458 0.667 0.333 N 1.503 10 residues pruned to eliminate duplicates Z: 9 16.897 2.075 0.861 0.485 1.000 0.125 N 1.570 9 residues pruned to eliminate duplicates Z: 11 11.767 1.781 0.907 0.460 0.900 0.100 N 1.268 11 residues pruned to eliminate duplicates Z: 9 12.484 2.037 1.099 0.465 0.750 0.125 N 1.426 9 residues pruned to eliminate duplicates Z: 11 11.117 1.978 0.949 0.366 0.700 0.000 N 1.505 11 residues pruned to eliminate duplicates Z: 9 3.523 1.530 0.365 0.455 0.750 0.375 CA 0.833 Z: 7 3.970 1.562 -0.166 0.521 1.000 0.667 N 1.219 7 residues pruned to eliminate duplicates Z: 7 3.418 1.531 0.114 0.507 0.833 0.667 CA 0.976 7 residues pruned to eliminate duplicates Z: 7 3.387 1.672 0.155 0.548 0.667 0.667 N 1.024 7 residues pruned to eliminate duplicates Z: 6 3.569 1.567 0.136 0.544 1.000 0.800 N 0.859 5 residues pruned to eliminate duplicates Z: 6 8.990 2.080 0.508 0.735 0.600 0.000 CA 1.729 6 residues pruned to eliminate duplicates Z: 7 17.641 2.403 0.668 0.655 0.833 0.167 CB 1.868 9 residues pruned to eliminate duplicates Z: 8 16.002 2.140 0.793 0.696 0.857 0.000 CA 1.537 8 residues pruned to eliminate duplicates Z: 11 15.841 1.858 0.693 0.649 0.900 0.500 N 1.539 10 residues pruned to eliminate duplicates Z: 12 13.362 1.731 0.776 0.702 0.818 0.545 N 1.332 12 residues pruned to eliminate duplicates Z: 10 15.424 2.046 0.735 0.618 0.778 0.556 CA 1.665 9 residues pruned to eliminate duplicates Z: 13 20.841 1.965 0.737 0.873 0.917 0.750 CB 1.401 13 residues pruned to eliminate duplicates Z: 13 18.286 1.975 0.537 0.793 0.833 0.583 N 1.614 13 residues pruned to eliminate duplicates Z: 9 7.262 1.760 0.935 0.391 0.625 0.375 O 1.354 8 residues pruned to eliminate duplicates Z: 14 18.589 1.924 0.634 0.686 0.923 0.615 CA 1.498 15 residues pruned to eliminate duplicates Z: 8 12.627 1.646 1.028 0.598 1.000 0.571 O 1.302 8 residues pruned to eliminate duplicates Z: 10 20.482 2.185 0.910 0.665 1.000 0.444 CB 1.404 8 residues pruned to eliminate duplicates Z: 9 17.415 2.173 0.601 0.637 1.000 0.500 CB 1.556 9 residues pruned to eliminate duplicates Z: 9 9.820 2.212 0.308 0.522 0.875 0.375 CB 1.342 9 residues pruned to eliminate duplicates Z: 9 12.666 2.229 0.358 0.526 1.000 0.500 CB 1.442 9 residues pruned to eliminate duplicates Z: 9 11.781 2.162 0.381 0.390 1.000 0.250 N 1.567 9 residues pruned to eliminate duplicates Z: 9 12.640 2.169 0.566 0.571 0.875 0.625 CB 1.403 9 residues pruned to eliminate duplicates Z: 10 11.944 2.225 0.582 0.559 0.778 0.556 CB 1.374 10 residues pruned to eliminate duplicates Z: 9 13.726 1.971 0.578 0.826 1.000 0.875 CB 1.176 9 residues pruned to eliminate duplicates Z: 12 13.908 1.781 1.130 0.647 0.818 0.545 CB 1.178 10 residues pruned to eliminate duplicates Z: 8 13.271 2.018 0.723 0.705 1.000 0.714 CB 1.197 8 residues pruned to eliminate duplicates Z: 13 7.632 1.981 0.332 0.404 0.833 0.167 CB 1.109 13 residues pruned to eliminate duplicates Z: 16 8.224 1.907 0.373 0.331 0.800 0.467 CB 1.220 16 residues pruned to eliminate duplicates Z: 10 12.624 2.008 0.806 0.659 0.889 0.556 CB 1.127 10 residues pruned to eliminate duplicates Z: 8 10.989 2.026 0.670 0.609 1.000 0.286 CB 1.107 8 residues pruned to eliminate duplicates Z: 18 11.715 1.831 0.415 0.454 0.941 0.647 CB 1.221 18 residues pruned to eliminate duplicates Z: 11 8.993 1.906 0.657 0.527 1.000 0.300 CB 0.877 11 residues pruned to eliminate duplicates Z: 7 2.748 1.877 -0.105 0.273 0.833 0.500 CB 1.036 7 residues pruned to eliminate duplicates Z: 6 3.311 1.877 0.093 0.198 0.800 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 7 3.722 1.808 0.198 0.103 1.000 0.333 CB 1.163 8 residues pruned to eliminate duplicates Z: 8 14.153 2.494 0.314 0.895 0.714 0.571 CB 1.639 8 residues pruned to eliminate duplicates Z: 9 16.577 2.607 0.133 0.720 0.875 0.750 CB 1.859 9 residues pruned to eliminate duplicates Z: 7 9.819 2.694 0.331 0.743 0.667 0.333 CB 1.350 7 residues pruned to eliminate duplicates Z: 11 15.428 2.321 0.437 0.687 0.800 0.500 CB 1.540 11 residues pruned to eliminate duplicates Z: 13 21.582 2.300 0.638 0.688 0.917 0.500 CB 1.519 13 residues pruned to eliminate duplicates Z: 12 26.007 2.374 0.474 0.807 1.000 0.727 CB 1.714 12 residues pruned to eliminate duplicates Z: 15 18.678 2.075 0.466 0.723 0.929 0.571 CB 1.444 15 residues pruned to eliminate duplicates Z: 13 16.712 2.257 0.385 0.603 0.833 0.500 CB 1.679 13 residues pruned to eliminate duplicates Z: 13 28.803 2.286 0.785 0.786 0.917 0.667 CB 1.728 12 residues pruned to eliminate duplicates Z: 10 12.822 2.086 0.397 0.758 1.000 0.778 CB 1.166 25 residues pruned to eliminate duplicates Z: 10 6.777 1.922 0.116 0.609 0.667 0.444 N 1.424 10 residues pruned to eliminate duplicates Z: 11 14.042 2.091 0.394 0.522 0.900 0.200 CB 1.656 12 residues pruned to eliminate duplicates Z: 10 16.835 2.092 0.771 0.572 1.000 0.556 CB 1.413 10 residues pruned to eliminate duplicates Z: 13 9.852 2.004 0.225 0.486 0.750 0.333 CB 1.566 26 residues pruned to eliminate duplicates Z: 8 15.737 2.184 0.595 0.567 0.857 0.571 CB 1.868 8 residues pruned to eliminate duplicates Z: 11 14.535 2.105 0.475 0.544 0.900 0.200 CB 1.575 11 residues pruned to eliminate duplicates Z: 17 13.026 2.057 0.506 0.368 0.812 0.312 CB 1.491 12 residues pruned to eliminate duplicates Z: 8 14.211 2.089 0.526 0.720 1.000 0.571 CB 1.382 8 residues pruned to eliminate duplicates Z: 14 9.219 2.143 0.308 0.387 0.692 0.462 CB 1.485 14 residues pruned to eliminate duplicates Z: 17 13.434 2.088 0.428 0.416 0.812 0.312 CB 1.513 17 residues pruned to eliminate duplicates Z: 6 4.761 1.460 0.757 0.398 0.800 0.600 CA 1.156 6 residues pruned to eliminate duplicates Z: 9 12.428 2.023 0.284 0.585 1.000 0.625 N 1.558 9 residues pruned to eliminate duplicates Z: 9 7.908 2.014 0.264 0.446 0.750 0.125 CB 1.548 9 residues pruned to eliminate duplicates Z: 14 9.240 2.022 0.037 0.533 0.769 0.462 CB 1.539 14 residues pruned to eliminate duplicates Z: 15 8.288 2.024 0.009 0.470 0.786 0.500 CA 1.423 15 residues pruned to eliminate duplicates Z: 16 10.599 2.050 -0.001 0.506 0.867 0.467 CB 1.533 16 residues pruned to eliminate duplicates Z: 12 8.778 2.008 0.258 0.468 0.727 0.364 CB 1.488 12 residues pruned to eliminate duplicates Z: 8 9.849 2.112 0.135 0.499 1.000 0.714 CB 1.554 8 residues pruned to eliminate duplicates Z: 13 15.015 2.035 0.526 0.528 1.000 0.250 CB 1.358 13 residues pruned to eliminate duplicates Z: 19 13.645 2.176 0.145 0.427 0.889 0.389 CB 1.567 30 residues pruned to eliminate duplicates Z: 13 13.765 2.019 0.551 0.522 0.917 0.500 CA 1.354 21 residues pruned to eliminate duplicates Z: 11 11.919 2.135 0.375 0.520 1.000 0.400 CB 1.260 11 residues pruned to eliminate duplicates Z: 21 13.189 2.073 0.349 0.406 0.800 0.300 CA 1.456 21 residues pruned to eliminate duplicates Z: 19 16.682 2.096 0.321 0.492 0.944 0.722 CA 1.515 17 residues pruned to eliminate duplicates Z: 13 16.252 2.022 0.433 0.724 1.000 0.750 CA 1.323 15 residues pruned to eliminate duplicates Z: 13 17.304 2.124 0.392 0.662 0.917 0.417 CA 1.587 12 residues pruned to eliminate duplicates Z: 11 19.547 2.185 0.638 0.687 1.000 0.400 CA 1.455 11 residues pruned to eliminate duplicates Z: 15 15.986 1.950 0.909 0.463 0.857 0.214 CB 1.391 15 residues pruned to eliminate duplicates Z: 25 19.663 2.080 0.597 0.477 0.917 0.458 CB 1.349 24 residues pruned to eliminate duplicates Z: 11 16.183 1.977 1.066 0.576 0.900 0.500 CA 1.294 11 residues pruned to eliminate duplicates Z: 8 3.543 1.727 0.050 0.276 0.714 0.429 N 1.332 8 residues pruned to eliminate duplicates Z: 14 4.703 1.849 0.313 0.221 0.692 0.154 CB 1.077 14 residues pruned to eliminate duplicates Z: 6 4.363 1.780 0.615 0.284 0.800 0.400 CB 1.082 Z: 7 6.158 1.555 0.692 0.721 0.833 0.500 CA 0.939 6 residues pruned to eliminate duplicates Z: 8 9.334 1.840 0.739 0.698 0.857 0.429 CB 1.073 13 residues pruned to eliminate duplicates Z: 9 17.648 1.919 0.984 0.826 0.875 0.375 CB 1.412 13 residues pruned to eliminate duplicates Z: 7 13.758 1.825 1.025 0.758 1.000 0.833 CB 1.208 7 residues pruned to eliminate duplicates Z: 12 9.154 1.812 0.749 0.511 0.818 0.364 CB 1.053 12 residues pruned to eliminate duplicates Z: 9 6.765 1.756 0.446 0.432 0.875 0.500 CB 1.156 9 residues pruned to eliminate duplicates Z: 9 5.390 1.934 0.368 0.332 0.625 0.375 CB 1.384 9 residues pruned to eliminate duplicates Z: 7 4.186 1.696 0.360 0.515 0.833 0.500 CB 0.876 7 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 9 E: 10 F: 14 G: 10 H: 18 I: 13 J: 18 K: 26 L: 13 CC for partial structure against native data = 12.41 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.760, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.879, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.901, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.872, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.849, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.819, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.806, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2087 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 421 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.798 1.878 0.530 0.635 0.750 0.375 CB 1.705 B: 8 3.868 1.630 -0.004 0.467 0.714 0.286 CA 1.304 8 residues pruned to eliminate duplicates C: 7 15.364 2.433 0.146 0.880 1.000 0.667 CB 1.630 D: 9 16.082 2.139 0.596 0.680 1.000 0.500 CB 1.411 9 residues pruned to eliminate duplicates E: 8 8.133 2.146 0.340 0.537 0.857 0.286 N 1.202 F: 9 9.615 1.655 0.501 0.719 0.875 0.750 N 1.283 G: 9 16.507 2.454 0.647 0.685 0.875 0.750 CB 1.393 6 residues pruned to eliminate duplicates H: 6 2.766 1.885 -0.009 0.299 0.600 0.600 N 1.382 I: 6 6.817 1.826 0.631 0.731 0.800 0.600 CB 1.039 J: 10 25.737 2.062 0.755 0.820 1.000 0.778 CB 1.795 K: 7 3.851 1.990 0.172 0.269 0.667 0.333 CB 1.316 L: 7 4.292 1.804 0.117 0.659 0.833 0.667 N 0.900 M: 6 10.920 2.043 0.300 0.577 1.000 0.400 C 1.707 N: 6 4.393 2.078 0.546 0.828 1.000 0.800 CB 0.460 O: 8 3.391 1.885 -0.313 0.505 0.857 0.429 CB 1.149 P: 6 2.408 1.764 -0.071 0.476 0.600 0.600 CB 1.122 Q: 6 4.844 1.837 0.229 0.299 0.800 0.400 N 1.500 R: 9 10.572 1.986 0.616 0.693 0.750 0.375 CB 1.301 S: 10 4.293 1.662 0.112 0.413 0.889 0.556 CB 0.954 T: 9 20.585 1.958 1.058 0.844 0.875 0.625 N 1.536 9 residues pruned to eliminate duplicates U: 8 8.228 2.040 0.391 0.516 1.000 0.571 N 1.079 V: 7 2.853 2.055 -0.148 0.367 0.833 0.667 CB 0.921 W: 7 6.505 2.154 -0.119 0.515 0.833 0.500 CB 1.655 X: 13 7.415 1.720 0.225 0.427 0.833 0.417 CB 1.315 13 residues pruned to eliminate duplicates Y: 6 4.672 1.782 0.170 0.737 0.800 0.600 N 1.013 Z: 6 6.601 1.745 0.491 0.593 0.800 0.800 O 1.298 Z: 7 11.183 2.339 0.377 0.748 0.833 0.833 CB 1.362 7 residues pruned to eliminate duplicates Z: 6 10.324 1.863 0.608 0.836 1.000 0.600 CA 1.153 6 residues pruned to eliminate duplicates Z: 8 10.716 2.418 0.113 0.885 0.857 0.714 CB 1.268 8 residues pruned to eliminate duplicates Z: 6 4.152 1.682 0.292 0.455 0.800 0.600 O 1.118 Z: 7 4.145 1.752 0.072 0.514 0.667 0.500 CB 1.333 5 residues pruned to eliminate duplicates Z: 7 3.974 1.599 0.196 0.504 1.000 0.500 CB 0.845 Z: 7 6.803 1.768 0.801 0.483 0.833 0.667 CB 1.064 Z: 9 11.085 2.075 0.086 0.736 1.000 0.625 CA 1.408 Z: 8 5.347 1.676 0.081 0.439 1.000 0.571 O 1.188 6 residues pruned to eliminate duplicates Z: 12 3.663 1.721 0.219 0.230 0.636 0.273 CB 1.133 4 residues pruned to eliminate duplicates Z: 9 17.025 2.058 0.808 0.655 0.875 0.625 CB 1.601 8 residues pruned to eliminate duplicates Z: 8 19.525 2.115 0.846 0.746 0.857 0.571 CB 1.770 8 residues pruned to eliminate duplicates Z: 9 10.311 2.236 0.402 0.483 0.750 0.375 N 1.577 9 residues pruned to eliminate duplicates Z: 13 12.026 1.858 0.376 0.630 0.833 0.417 CA 1.442 10 residues pruned to eliminate duplicates Z: 6 5.166 1.753 0.718 0.570 0.600 0.600 CA 1.195 Z: 9 7.094 1.775 0.492 0.816 1.000 0.625 CB 0.720 Z: 7 4.962 1.773 0.173 0.352 0.833 0.500 O 1.372 Z: 6 7.843 1.662 0.609 0.881 1.000 0.400 CA 0.950 Z: 7 4.547 1.596 0.276 0.576 0.833 0.500 N 1.016 Z: 7 2.374 1.354 0.160 0.287 1.000 0.167 CB 0.783 Z: 10 14.027 2.309 0.407 0.682 0.778 0.556 CB 1.565 10 residues pruned to eliminate duplicates 6 1.300 1.584 0.424 0.597 0.800 0.600 CB 0.294 ? Z: 6 6.339 2.116 1.013 0.336 0.600 0.400 CB 1.326 Z: 7 2.548 1.700 0.250 0.250 0.667 0.500 CB 0.979 Z: 7 10.949 1.934 0.824 0.633 1.000 0.500 CB 1.119 6 residues pruned to eliminate duplicates Z: 6 2.651 1.560 0.076 0.436 1.000 0.400 CB 0.755 Z: 13 8.464 1.831 0.085 0.432 0.917 0.500 CB 1.440 Z: 9 10.410 2.131 0.068 0.645 0.875 0.375 CB 1.614 9 residues pruned to eliminate duplicates Z: 14 10.762 2.166 0.236 0.500 0.923 0.538 CB 1.208 16 residues pruned to eliminate duplicates Z: 10 11.832 1.779 0.586 0.678 0.889 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 10 9.225 1.806 0.354 0.471 0.889 0.556 CB 1.457 Z: 11 5.757 1.890 0.080 0.378 0.700 0.400 CB 1.452 20 residues pruned to eliminate duplicates Z: 6 5.249 1.795 0.314 0.677 0.800 0.400 CB 1.057 Z: 7 4.231 1.487 0.425 0.360 0.833 0.500 CB 1.138 Z: 6 3.735 2.186 0.198 0.357 0.600 0.200 CB 1.241 Z: 6 5.481 1.837 0.552 0.399 0.800 0.400 N 1.195 Z: 6 5.333 2.212 0.070 0.559 0.600 0.200 CB 1.586 Z: 7 2.746 1.893 0.498 0.611 0.833 0.333 CB 0.427 Z: 7 5.531 1.627 0.557 0.450 0.833 0.500 O 1.127 Z: 12 16.397 2.209 0.391 0.755 0.818 0.455 CB 1.566 12 residues pruned to eliminate duplicates Z: 6 4.111 1.695 0.312 0.352 0.800 0.600 CA 1.213 6 residues pruned to eliminate duplicates Z: 6 4.073 1.817 0.548 0.299 0.600 0.600 O 1.351 6 residues pruned to eliminate duplicates Z: 8 5.270 1.643 0.667 0.412 0.714 0.429 CA 1.117 Z: 7 8.559 1.672 1.043 0.695 0.833 0.833 O 1.027 Z: 14 4.998 1.831 0.166 0.324 0.692 0.308 CB 1.137 13 residues pruned to eliminate duplicates Z: 7 4.865 1.754 0.061 0.412 0.833 0.667 N 1.404 8 residues pruned to eliminate duplicates Z: 6 3.529 1.837 0.173 0.278 0.800 0.400 CA 1.177 Z: 6 4.423 1.598 0.347 0.293 0.800 0.600 O 1.448 6 residues pruned to eliminate duplicates 6 1.802 1.427 0.184 0.293 0.800 0.400 N 0.752 ? Z: 8 2.460 1.623 0.938 0.071 0.571 0.143 CB 0.905 Z: 6 3.789 1.595 0.153 0.546 0.800 0.600 CB 1.101 6 residues pruned to eliminate duplicates Z: 6 7.176 1.945 -0.042 0.681 1.000 0.600 O 1.458 4 residues pruned to eliminate duplicates Z: 6 4.718 1.748 0.065 0.597 0.800 0.400 O 1.291 Z: 9 5.844 1.559 0.341 0.455 0.875 0.625 CB 1.182 Z: 10 4.969 1.728 0.204 0.383 1.000 0.556 CB 0.901 Z: 10 8.770 1.615 0.692 0.723 0.889 0.667 CB 0.984 10 residues pruned to eliminate duplicates 6 1.667 1.326 0.159 0.318 0.600 0.600 CB 0.988 ? Z: 8 2.513 1.589 0.141 0.210 0.714 0.429 CA 1.033 Z: 11 7.136 1.612 0.158 0.533 1.000 0.500 CB 1.171 8 residues pruned to eliminate duplicates Z: 8 5.616 1.733 0.447 0.401 0.857 0.571 CB 1.096 7 residues pruned to eliminate duplicates Z: 12 7.024 1.974 0.417 0.276 0.636 0.182 CB 1.532 12 residues pruned to eliminate duplicates Z: 9 5.369 1.643 0.558 0.319 0.750 0.500 CB 1.208 6 0.762 1.356 0.063 0.100 0.600 0.400 N 0.657 ? Z: 10 8.676 1.803 0.350 0.756 0.778 0.444 CB 1.216 10 residues pruned to eliminate duplicates Z: 7 3.959 1.600 0.504 0.374 0.667 0.333 CB 1.153 Z: 6 2.392 1.338 0.146 0.285 0.800 0.400 O 1.111 Z: 6 2.822 1.539 0.302 0.404 0.600 0.400 O 1.160 Z: 11 23.085 2.272 0.642 0.716 1.000 0.700 CA 1.609 11 residues pruned to eliminate duplicates Z: 13 8.519 1.891 0.191 0.419 0.917 0.417 CA 1.296 10 residues pruned to eliminate duplicates Z: 8 5.162 1.642 0.608 0.394 0.714 0.286 CA 1.157 Z: 7 4.066 1.730 0.061 0.609 0.833 0.833 CA 0.979 6 1.360 1.191 0.066 0.354 0.800 0.400 O 0.702 ? Z: 7 2.716 1.573 -0.169 0.357 1.000 0.500 CB 0.990 Using tripeptides from previous cycle as seeds Z: 8 9.036 1.981 0.208 0.549 0.857 0.286 CB 1.587 8 residues pruned to eliminate duplicates Z: 6 7.061 1.457 0.979 0.483 1.000 1.000 N 1.113 Z: 9 21.051 2.045 1.066 0.674 0.875 0.250 CB 1.715 9 residues pruned to eliminate duplicates Z: 9 18.677 2.089 0.948 0.636 0.875 0.375 CB 1.632 9 residues pruned to eliminate duplicates Z: 9 20.278 1.943 1.239 0.809 1.000 0.625 CB 1.258 8 residues pruned to eliminate duplicates Z: 9 20.104 2.087 1.006 0.680 0.875 0.125 CB 1.644 9 residues pruned to eliminate duplicates Z: 10 11.475 2.009 1.064 0.510 0.667 0.333 CB 1.370 10 residues pruned to eliminate duplicates Z: 9 13.763 2.187 0.817 0.581 0.750 0.375 CB 1.510 9 residues pruned to eliminate duplicates Z: 11 6.305 1.794 0.100 0.494 1.000 0.700 CA 1.017 14 residues pruned to eliminate duplicates Z: 6 6.458 1.692 0.339 0.756 1.000 0.800 N 1.015 8 residues pruned to eliminate duplicates Z: 7 5.667 1.730 0.196 0.777 0.833 0.833 CA 1.051 7 residues pruned to eliminate duplicates Z: 7 3.428 1.794 0.182 0.306 0.833 0.500 CB 0.982 6 residues pruned to eliminate duplicates Z: 7 5.357 1.746 0.142 0.578 1.000 0.667 CA 1.017 7 residues pruned to eliminate duplicates Z: 9 11.329 2.052 0.583 0.759 0.750 0.250 CA 1.306 18 residues pruned to eliminate duplicates Z: 6 2.669 2.325 -0.124 0.353 0.600 0.200 CB 1.144 Z: 7 4.718 2.241 0.468 0.618 0.333 0.167 CB 1.571 13 residues pruned to eliminate duplicates Z: 8 12.126 2.198 0.463 0.603 0.714 0.000 CA 1.810 8 residues pruned to eliminate duplicates Z: 7 14.135 2.129 1.037 0.540 0.833 0.500 N 1.535 7 residues pruned to eliminate duplicates Z: 8 15.671 2.217 0.663 0.724 0.714 0.429 CA 1.837 8 residues pruned to eliminate duplicates Z: 8 13.073 2.002 1.068 0.530 0.714 0.429 N 1.622 8 residues pruned to eliminate duplicates Z: 8 12.193 2.057 1.036 0.443 0.857 0.429 CB 1.362 5 residues pruned to eliminate duplicates Z: 11 25.295 2.048 1.093 0.756 0.900 0.900 CB 1.651 11 residues pruned to eliminate duplicates Z: 8 5.497 1.772 0.478 0.533 0.714 0.429 CB 1.075 Z: 6 4.612 1.734 0.553 0.451 0.800 0.600 CB 1.007 Z: 9 9.273 1.449 0.945 0.606 0.875 0.625 N 1.202 16 residues pruned to eliminate duplicates Z: 8 11.130 1.944 0.874 0.747 0.857 0.571 CB 1.081 13 residues pruned to eliminate duplicates Z: 9 15.679 2.054 0.989 0.722 1.000 0.500 CB 1.110 8 residues pruned to eliminate duplicates Z: 7 12.634 2.024 0.720 0.744 1.000 0.500 CB 1.192 7 residues pruned to eliminate duplicates Z: 8 17.557 1.973 1.205 0.726 1.000 0.571 CB 1.244 8 residues pruned to eliminate duplicates Z: 8 12.273 2.033 0.657 0.703 1.000 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 7 9.123 2.113 0.493 0.564 0.833 0.167 CB 1.332 7 residues pruned to eliminate duplicates Z: 6 12.392 2.121 0.507 0.723 1.000 0.600 CB 1.418 6 residues pruned to eliminate duplicates Z: 8 11.086 2.045 0.654 0.669 1.000 0.571 CB 1.060 8 residues pruned to eliminate duplicates Z: 9 10.656 1.963 0.537 0.809 1.000 0.875 CB 0.954 8 residues pruned to eliminate duplicates Z: 6 5.693 1.600 0.555 0.673 0.800 0.600 N 1.091 6 residues pruned to eliminate duplicates Z: 12 8.891 2.037 0.480 0.586 0.818 0.636 CB 1.001 12 residues pruned to eliminate duplicates Z: 7 9.881 1.972 0.592 0.789 1.000 0.667 CB 0.996 7 residues pruned to eliminate duplicates Z: 7 6.620 2.092 0.430 0.642 1.000 0.500 CB 0.791 7 residues pruned to eliminate duplicates Z: 10 7.526 1.923 0.591 0.515 0.889 0.444 CB 0.909 10 residues pruned to eliminate duplicates Z: 8 7.041 1.820 0.707 0.693 1.000 0.571 CB 0.718 8 residues pruned to eliminate duplicates Z: 14 6.764 1.970 0.302 0.282 0.769 0.462 CB 1.215 Z: 7 3.835 1.854 0.381 0.492 0.667 0.500 CB 0.925 18 residues pruned to eliminate duplicates Z: 8 4.857 1.912 0.590 0.444 0.857 0.429 CB 0.747 8 residues pruned to eliminate duplicates Z: 9 8.753 2.218 0.159 0.301 0.875 0.125 CB 1.717 9 residues pruned to eliminate duplicates Z: 7 6.919 2.190 0.054 0.296 1.000 0.333 CB 1.538 7 residues pruned to eliminate duplicates Z: 7 5.514 1.812 0.180 0.241 1.000 0.333 N 1.422 6 residues pruned to eliminate duplicates Z: 7 4.740 2.362 -0.345 0.784 0.667 0.167 CB 1.462 7 residues pruned to eliminate duplicates Z: 7 5.345 2.508 0.240 0.248 0.667 0.167 CB 1.407 7 residues pruned to eliminate duplicates Z: 8 10.174 2.465 0.042 0.689 1.000 0.571 CB 1.259 8 residues pruned to eliminate duplicates Z: 10 17.157 2.395 0.424 0.767 0.889 0.778 CB 1.489 10 residues pruned to eliminate duplicates Z: 7 9.371 2.482 0.147 0.598 0.833 0.500 N 1.469 8 residues pruned to eliminate duplicates Z: 11 24.496 2.192 0.673 0.786 1.000 0.600 CB 1.642 9 residues pruned to eliminate duplicates Z: 11 17.158 2.366 0.326 0.759 0.800 0.400 CB 1.717 11 residues pruned to eliminate duplicates Z: 13 20.130 2.163 0.581 0.737 0.917 0.583 CB 1.498 12 residues pruned to eliminate duplicates Z: 11 26.054 2.268 0.873 0.773 1.000 0.800 CB 1.523 11 residues pruned to eliminate duplicates Z: 12 25.405 2.274 0.824 0.791 0.909 0.455 CB 1.574 12 residues pruned to eliminate duplicates Z: 11 16.828 2.149 0.813 0.663 0.800 0.200 CB 1.468 11 residues pruned to eliminate duplicates Z: 12 9.278 1.926 0.358 0.334 0.818 0.364 CB 1.568 18 residues pruned to eliminate duplicates Z: 6 2.001 1.670 -0.261 0.490 0.600 0.200 CB 1.221 6 residues pruned to eliminate duplicates Z: 6 2.935 1.604 0.105 0.460 0.800 0.200 N 0.964 6 residues pruned to eliminate duplicates Z: 12 11.833 2.078 0.176 0.566 0.909 0.182 CA 1.507 12 residues pruned to eliminate duplicates Z: 11 13.793 2.207 0.471 0.534 0.800 0.200 CB 1.623 12 residues pruned to eliminate duplicates Z: 8 17.899 2.403 0.248 0.608 1.000 0.143 CA 2.036 8 residues pruned to eliminate duplicates Z: 12 7.708 2.075 0.361 0.292 0.636 0.091 CB 1.634 12 residues pruned to eliminate duplicates Z: 13 14.228 2.113 0.512 0.486 0.833 0.250 CB 1.565 11 residues pruned to eliminate duplicates Z: 8 16.982 2.109 0.560 0.722 1.000 0.571 CB 1.597 8 residues pruned to eliminate duplicates Z: 13 16.073 2.091 0.608 0.408 0.917 0.500 CB 1.659 16 residues pruned to eliminate duplicates Z: 11 15.136 2.157 0.679 0.530 0.800 0.100 CA 1.604 11 residues pruned to eliminate duplicates Z: 15 17.648 2.042 0.426 0.566 1.000 0.429 CB 1.519 17 residues pruned to eliminate duplicates Z: 11 13.561 2.008 0.426 0.557 1.000 0.600 CB 1.418 11 residues pruned to eliminate duplicates Z: 12 5.636 1.930 0.351 0.221 0.818 0.273 CB 1.104 12 residues pruned to eliminate duplicates Z: 8 6.183 1.844 0.000 0.557 1.000 0.714 N 1.198 8 residues pruned to eliminate duplicates Z: 8 8.823 1.944 0.143 0.542 1.000 0.286 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 8.995 1.750 0.481 0.492 1.000 0.571 N 1.323 Z: 8 6.648 1.733 0.204 0.534 0.857 0.571 CB 1.359 21 residues pruned to eliminate duplicates Z: 7 7.343 1.817 0.196 0.607 1.000 0.667 N 1.246 7 residues pruned to eliminate duplicates Z: 12 7.649 1.805 0.204 0.470 0.909 0.273 CB 1.203 12 residues pruned to eliminate duplicates Z: 10 8.429 1.870 0.393 0.430 0.889 0.444 CB 1.305 10 residues pruned to eliminate duplicates Z: 11 10.149 1.846 0.236 0.489 1.000 0.800 CB 1.423 11 residues pruned to eliminate duplicates Z: 12 10.119 1.816 0.381 0.423 0.909 0.455 CA 1.451 12 residues pruned to eliminate duplicates Z: 14 7.916 1.753 0.147 0.513 0.846 0.308 CB 1.274 14 residues pruned to eliminate duplicates Z: 10 8.129 1.980 0.252 0.411 0.778 0.333 CB 1.542 Z: 10 14.983 2.145 0.426 0.698 0.889 0.667 CA 1.533 21 residues pruned to eliminate duplicates Z: 10 12.746 2.129 0.396 0.676 0.889 0.667 CA 1.367 10 residues pruned to eliminate duplicates Z: 12 10.706 1.992 0.359 0.508 0.909 0.545 CA 1.301 12 residues pruned to eliminate duplicates Z: 12 11.697 2.139 0.339 0.446 0.909 0.545 CA 1.432 12 residues pruned to eliminate duplicates Z: 9 8.587 1.837 0.522 0.435 0.875 0.625 CA 1.327 9 residues pruned to eliminate duplicates Z: 9 20.280 2.285 0.790 0.660 0.875 0.500 CA 1.728 9 residues pruned to eliminate duplicates Z: 12 17.944 2.014 1.042 0.541 0.909 0.455 CA 1.391 12 residues pruned to eliminate duplicates Z: 10 7.651 2.149 0.454 0.190 0.889 0.222 CB 1.331 9 residues pruned to eliminate duplicates Z: 9 14.457 2.093 0.796 0.607 1.000 0.375 CA 1.229 9 residues pruned to eliminate duplicates Z: 9 13.940 2.225 0.691 0.558 1.000 0.500 CA 1.238 9 residues pruned to eliminate duplicates Z: 6 9.234 2.168 0.806 0.308 1.000 0.200 N 1.305 6 residues pruned to eliminate duplicates Z: 8 5.862 1.854 0.763 0.433 0.714 0.286 CB 1.017 Z: 10 15.693 1.899 0.948 0.766 0.889 0.556 CB 1.257 20 residues pruned to eliminate duplicates Z: 8 14.626 1.889 1.022 0.814 1.000 0.571 CB 1.102 8 residues pruned to eliminate duplicates Z: 10 8.025 1.794 0.655 0.592 0.889 0.556 CB 0.929 10 residues pruned to eliminate duplicates Z: 10 5.734 1.829 0.396 0.535 0.778 0.667 CB 0.930 10 residues pruned to eliminate duplicates Z: 7 5.830 1.767 0.618 0.442 0.833 0.667 CA 1.061 Z: 7 8.311 1.720 0.822 0.540 1.000 0.833 CB 1.041 Z: 12 12.697 1.736 0.941 0.611 1.000 0.636 CA 1.023 18 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 6 E: 10 F: 11 G: 11 H: 9 I: 18 J: 12 K: 15 L: 24 M: 13 CC for partial structure against native data = 12.65 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.743, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.865, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.888, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.860, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.840, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.825, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.812, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.791, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.783, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2075 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 416 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.932 2.173 -0.053 0.665 1.000 0.429 CB 1.250 B: 8 15.744 2.231 0.467 0.730 0.857 0.571 CB 1.725 8 residues pruned to eliminate duplicates C: 7 10.154 1.912 0.298 0.593 1.000 0.500 C 1.529 7 residues pruned to eliminate duplicates D: 8 13.217 2.212 0.285 0.691 0.857 0.857 CB 1.721 8 residues pruned to eliminate duplicates E: 9 8.231 2.175 0.141 0.786 0.625 0.125 CB 1.458 F: 9 15.739 2.488 0.332 0.683 1.000 0.625 CB 1.419 9 residues pruned to eliminate duplicates G: 8 6.604 1.878 0.011 0.657 1.000 0.429 CB 1.137 8 residues pruned to eliminate duplicates H: 9 7.240 1.921 0.423 0.436 0.750 0.375 N 1.334 I: 7 7.256 2.138 0.386 0.726 0.833 0.833 CB 0.979 J: 6 4.147 2.391 -0.136 0.660 0.600 0.600 CB 1.290 6 residues pruned to eliminate duplicates K: 13 14.470 2.258 0.190 0.711 0.833 0.583 CB 1.540 9 residues pruned to eliminate duplicates L: 13 19.574 2.067 0.637 0.665 0.917 0.500 CA 1.565 M: 9 11.069 1.878 0.293 0.817 1.000 0.875 CA 1.224 10 residues pruned to eliminate duplicates N: 8 10.028 2.013 0.302 0.398 1.000 0.571 O 1.610 O: 7 10.332 2.058 0.357 0.641 0.833 0.500 CB 1.588 P: 6 12.302 2.174 0.574 0.794 0.800 0.800 CB 1.553 6 residues pruned to eliminate duplicates Q: 12 16.947 2.375 0.344 0.754 0.818 0.545 CB 1.560 13 residues pruned to eliminate duplicates R: 7 4.702 2.039 -0.497 0.687 1.000 0.667 O 1.576 7 residues pruned to eliminate duplicates S: 6 9.651 1.909 0.351 0.595 1.000 0.800 O 1.529 T: 12 20.790 2.106 0.638 0.749 0.909 0.818 CA 1.601 11 residues pruned to eliminate duplicates U: 10 5.150 1.893 0.140 0.413 0.889 0.444 CB 0.980 V: 6 3.956 1.955 0.083 0.483 0.800 0.800 CB 1.063 W: 8 4.817 1.914 0.188 0.469 0.714 0.429 CB 1.157 X: 7 4.610 1.807 0.013 0.680 0.667 0.333 O 1.307 Y: 6 4.891 1.775 0.258 0.698 0.800 0.800 N 1.022 Z: 9 13.612 2.019 0.724 0.757 0.875 0.500 CB 1.257 Z: 7 4.988 1.661 0.147 0.658 1.000 0.500 CB 0.923 Z: 7 5.210 2.160 0.189 0.486 0.500 0.333 CB 1.680 7 residues pruned to eliminate duplicates Z: 7 7.847 2.159 0.111 0.767 0.833 0.833 CB 1.266 7 residues pruned to eliminate duplicates Z: 9 10.434 1.981 0.878 0.338 0.750 0.250 CB 1.577 9 residues pruned to eliminate duplicates Z: 7 7.753 2.313 0.077 0.531 0.833 0.500 CB 1.479 Z: 6 5.418 2.041 0.107 0.580 1.000 0.800 CB 0.993 6 residues pruned to eliminate duplicates Z: 7 7.759 2.207 0.059 0.482 1.000 0.500 CB 1.380 8 residues pruned to eliminate duplicates Z: 8 2.589 2.081 0.124 0.330 0.714 0.429 CB 0.705 Z: 9 9.107 1.837 0.409 0.693 1.000 0.500 CB 1.043 Z: 6 3.682 1.690 0.544 0.618 0.600 0.400 CA 0.941 Z: 11 12.484 1.839 0.560 0.731 0.900 0.600 CB 1.242 10 residues pruned to eliminate duplicates Z: 6 5.366 2.049 0.971 0.538 0.800 0.600 CB 0.716 Z: 7 2.965 1.760 0.066 0.240 0.833 0.667 CB 1.046 Z: 6 10.401 1.909 0.669 0.571 1.000 0.800 CB 1.363 4 residues pruned to eliminate duplicates Z: 6 3.226 1.660 0.024 0.571 0.800 0.800 N 0.991 Z: 8 2.800 1.744 0.406 0.278 0.571 0.286 CB 0.970 Z: 6 5.602 1.857 0.288 0.414 0.800 0.600 N 1.432 Z: 11 4.926 1.747 0.050 0.374 0.900 0.500 CB 1.079 Z: 7 4.873 1.838 0.813 0.412 0.500 0.333 CB 1.310 Z: 9 7.115 1.826 0.215 0.555 0.750 0.375 CB 1.433 5 residues pruned to eliminate duplicates Z: 6 5.837 1.671 0.792 0.665 0.600 0.600 O 1.247 Z: 9 8.074 1.800 0.445 0.693 0.750 0.250 CB 1.227 Z: 6 2.242 1.284 0.288 0.462 0.600 0.600 CA 1.051 Z: 8 11.321 1.983 0.353 0.807 0.857 0.571 CB 1.423 12 residues pruned to eliminate duplicates Z: 13 15.277 2.072 0.362 0.676 0.750 0.500 CA 1.771 22 residues pruned to eliminate duplicates Z: 11 11.951 2.081 0.372 0.562 0.700 0.400 O 1.781 12 residues pruned to eliminate duplicates Z: 7 6.386 1.664 0.235 0.754 1.000 0.833 CB 1.012 Z: 7 4.440 1.706 0.493 0.488 0.667 0.500 CB 1.080 Z: 14 7.909 1.962 0.332 0.433 0.692 0.231 CB 1.300 12 residues pruned to eliminate duplicates Z: 10 7.026 2.014 -0.082 0.430 0.778 0.333 C 1.751 9 residues pruned to eliminate duplicates Z: 9 13.962 2.485 0.295 0.713 0.875 0.500 CB 1.444 11 residues pruned to eliminate duplicates Z: 8 6.094 2.112 0.737 0.577 0.571 0.429 CB 1.020 8 residues pruned to eliminate duplicates Z: 6 3.505 1.681 0.035 0.451 0.800 0.400 N 1.185 Z: 8 2.747 1.516 -0.040 0.320 0.857 0.429 CB 1.014 Z: 7 8.824 1.779 0.633 0.498 1.000 0.667 C 1.242 Z: 7 4.788 2.150 0.425 0.268 0.500 0.500 CB 1.662 7 residues pruned to eliminate duplicates 7 1.922 1.480 0.246 0.162 0.833 0.167 CB 0.771 ? Z: 7 9.136 1.832 0.409 0.654 0.833 0.833 O 1.502 6 residues pruned to eliminate duplicates Z: 6 4.260 1.437 0.063 0.769 1.000 0.800 N 0.983 Z: 8 4.097 1.322 0.604 0.477 0.857 0.429 N 0.871 8 residues pruned to eliminate duplicates Z: 7 7.232 1.555 1.018 0.461 0.833 0.500 CB 1.175 6 residues pruned to eliminate duplicates Z: 6 7.223 1.800 0.149 0.728 1.000 0.800 CB 1.272 Z: 8 9.378 1.975 0.203 0.445 1.000 0.571 CA 1.579 Z: 9 12.410 1.627 0.777 0.706 0.875 0.625 CA 1.438 8 residues pruned to eliminate duplicates Z: 7 5.515 1.785 0.372 0.512 0.833 0.667 CB 1.090 6 residues pruned to eliminate duplicates Z: 6 4.131 1.913 0.389 0.328 0.800 0.600 CA 1.050 Z: 11 9.776 2.155 0.173 0.515 0.800 0.600 CB 1.505 10 residues pruned to eliminate duplicates Z: 7 3.306 1.651 -0.041 0.564 0.833 0.667 CB 0.962 Z: 6 8.572 2.027 0.366 0.753 1.000 1.000 CA 1.105 6 residues pruned to eliminate duplicates Z: 9 3.403 1.645 0.461 0.175 0.625 0.500 CA 1.188 8 residues pruned to eliminate duplicates Z: 9 4.016 1.657 0.446 0.125 0.750 0.125 N 1.263 Z: 6 3.676 1.506 0.958 0.473 0.600 0.600 CA 0.955 Z: 7 4.084 1.646 0.311 0.567 0.833 0.667 CB 0.868 Z: 6 4.314 1.464 0.583 0.580 1.000 0.600 CB 0.771 Z: 11 5.725 1.867 0.171 0.288 0.800 0.500 CB 1.313 Z: 6 5.774 2.012 0.702 0.635 0.600 0.400 CB 1.107 5 residues pruned to eliminate duplicates Z: 9 8.190 1.596 0.465 0.601 0.875 0.500 N 1.285 Z: 7 2.809 1.514 0.068 0.307 0.833 0.500 CA 1.055 6 1.380 1.309 0.284 0.347 0.600 0.400 CB 0.723 ? Z: 6 4.103 1.318 0.907 0.449 0.800 0.600 N 0.962 Z: 7 5.174 1.353 1.176 0.381 0.833 0.500 N 0.978 Z: 7 4.198 1.525 1.020 0.410 0.500 0.333 CB 1.223 Z: 10 18.499 2.357 0.603 0.648 0.889 0.667 CB 1.600 10 residues pruned to eliminate duplicates 6 1.932 1.146 0.265 0.224 1.000 0.600 CB 0.823 ? Z: 6 3.113 1.244 0.928 0.674 0.800 0.600 CA 0.618 Using tripeptides from previous cycle as seeds Z: 9 3.307 1.814 0.082 0.174 0.625 0.250 CB 1.414 9 residues pruned to eliminate duplicates Z: 8 6.813 1.899 0.151 0.422 0.857 0.571 O 1.490 8 residues pruned to eliminate duplicates Z: 8 6.270 1.875 0.574 0.339 0.857 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 6 2.212 1.277 0.248 0.228 0.800 0.400 N 1.067 Z: 7 5.380 1.581 0.392 0.551 0.833 0.833 CB 1.140 Z: 12 13.942 1.738 0.816 0.758 0.909 0.545 CB 1.164 12 residues pruned to eliminate duplicates Z: 10 14.588 1.946 1.045 0.734 0.778 0.333 CB 1.273 10 residues pruned to eliminate duplicates Z: 10 21.740 1.951 1.081 0.796 1.000 0.333 CB 1.377 17 residues pruned to eliminate duplicates Z: 11 13.961 1.763 0.897 0.771 0.800 0.300 CB 1.299 11 residues pruned to eliminate duplicates Z: 9 12.272 2.127 0.937 0.558 0.625 0.375 N 1.593 9 residues pruned to eliminate duplicates Z: 8 8.190 1.913 0.569 0.550 0.714 0.286 CA 1.375 8 residues pruned to eliminate duplicates Z: 8 5.478 1.838 0.484 0.420 0.571 0.143 N 1.444 8 residues pruned to eliminate duplicates Z: 7 13.527 1.775 1.033 0.832 1.000 0.500 CB 1.148 7 residues pruned to eliminate duplicates Z: 10 6.484 1.984 0.094 0.450 1.000 0.444 CB 1.049 6 residues pruned to eliminate duplicates Z: 7 5.973 1.911 0.148 0.745 1.000 0.667 CA 0.893 7 residues pruned to eliminate duplicates Z: 10 6.491 2.005 0.030 0.404 1.000 0.667 CA 1.159 10 residues pruned to eliminate duplicates Z: 6 7.420 2.037 0.273 0.720 1.000 1.000 CA 1.049 6 residues pruned to eliminate duplicates Z: 10 9.044 2.058 0.485 0.517 0.889 0.667 CB 1.091 10 residues pruned to eliminate duplicates Z: 6 7.363 2.007 0.505 0.368 1.000 0.600 N 1.255 6 residues pruned to eliminate duplicates Z: 11 5.472 1.973 0.064 0.503 0.800 0.700 N 1.027 11 residues pruned to eliminate duplicates Z: 9 9.558 2.192 0.382 0.417 0.750 0.375 CB 1.622 Z: 7 21.789 2.154 1.546 0.563 1.000 0.333 CA 1.526 22 residues pruned to eliminate duplicates Z: 9 23.521 2.316 0.807 0.694 0.875 0.750 CB 1.903 10 residues pruned to eliminate duplicates Z: 11 31.168 2.249 0.888 0.756 1.000 0.700 CB 1.848 9 residues pruned to eliminate duplicates Z: 12 24.800 2.067 0.756 0.748 0.909 0.545 CB 1.815 12 residues pruned to eliminate duplicates Z: 8 9.974 2.066 0.573 0.435 0.714 0.429 N 1.737 8 residues pruned to eliminate duplicates Z: 11 4.937 1.843 0.498 0.397 0.700 0.300 CB 0.900 11 residues pruned to eliminate duplicates Z: 8 7.892 1.968 0.539 0.496 1.000 0.571 CB 0.989 8 residues pruned to eliminate duplicates Z: 7 8.587 2.163 0.494 0.657 0.833 0.667 CB 1.125 7 residues pruned to eliminate duplicates Z: 9 14.457 1.835 1.084 0.749 1.000 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 7 11.636 1.961 0.827 0.784 1.000 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 8 6.680 1.856 0.732 0.592 0.714 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 6 5.705 2.103 0.181 0.624 0.800 0.200 CB 1.142 6 residues pruned to eliminate duplicates Z: 8 2.510 1.597 0.415 0.385 0.714 0.429 CB 0.664 6 1.517 1.680 0.693 0.477 0.800 0.200 CB 0.305 ? Z: 6 2.484 1.708 0.248 0.623 1.000 0.200 CB 0.464 6 residues pruned to eliminate duplicates Z: 8 2.950 1.753 0.517 0.614 0.714 0.571 CB 0.527 8 residues pruned to eliminate duplicates Z: 8 3.762 1.870 -0.039 0.298 1.000 0.714 CB 0.993 7 residues pruned to eliminate duplicates Z: 7 12.585 2.462 0.315 0.704 1.000 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 6.754 2.490 0.231 0.655 0.714 0.429 CB 1.010 8 residues pruned to eliminate duplicates Z: 9 12.409 2.464 0.445 0.569 0.750 0.375 CB 1.536 10 residues pruned to eliminate duplicates Z: 11 21.874 2.494 0.503 0.799 0.900 0.300 CB 1.579 10 residues pruned to eliminate duplicates Z: 13 18.727 2.220 0.752 0.730 0.917 0.333 CB 1.232 11 residues pruned to eliminate duplicates Z: 11 21.572 2.380 0.811 0.679 0.900 0.500 CB 1.491 12 residues pruned to eliminate duplicates Z: 11 24.236 2.424 0.505 0.780 1.000 0.700 CB 1.641 11 residues pruned to eliminate duplicates Z: 14 18.016 2.228 0.669 0.604 0.923 0.615 CB 1.319 14 residues pruned to eliminate duplicates Z: 11 21.537 2.427 0.689 0.695 0.900 0.600 CB 1.544 11 residues pruned to eliminate duplicates Z: 13 21.638 2.314 0.802 0.679 0.833 0.667 CB 1.524 13 residues pruned to eliminate duplicates Z: 6 4.236 1.958 -0.129 0.470 0.800 0.400 N 1.431 Z: 11 9.078 2.048 0.471 0.599 0.600 0.200 CB 1.446 17 residues pruned to eliminate duplicates Z: 12 9.911 2.144 0.083 0.536 0.818 0.364 CB 1.518 8 residues pruned to eliminate duplicates Z: 10 12.500 1.971 0.351 0.675 1.000 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 15 14.818 2.112 0.311 0.546 0.857 0.357 CB 1.596 12 residues pruned to eliminate duplicates Z: 8 14.391 2.090 0.643 0.591 1.000 0.429 CB 1.451 8 residues pruned to eliminate duplicates Z: 13 15.492 2.205 0.461 0.518 0.833 0.500 CB 1.636 13 residues pruned to eliminate duplicates Z: 15 16.078 2.202 0.368 0.488 0.857 0.357 CB 1.684 17 residues pruned to eliminate duplicates Z: 8 14.499 2.319 0.396 0.652 0.857 0.429 CB 1.715 8 residues pruned to eliminate duplicates Z: 13 15.373 2.250 0.373 0.484 0.833 0.583 CB 1.753 13 residues pruned to eliminate duplicates Z: 14 17.027 2.229 0.460 0.489 0.846 0.462 CB 1.735 14 residues pruned to eliminate duplicates Z: 7 3.987 1.650 0.407 0.687 0.833 0.667 N 0.708 Z: 9 6.680 1.856 0.282 0.516 1.000 0.625 CB 0.977 7 residues pruned to eliminate duplicates Z: 8 9.077 1.813 0.364 0.588 1.000 0.714 CB 1.275 8 residues pruned to eliminate duplicates Z: 7 7.256 1.840 0.298 0.492 0.833 0.500 O 1.500 8 residues pruned to eliminate duplicates Z: 7 7.367 1.928 0.212 0.539 0.833 0.500 N 1.486 7 residues pruned to eliminate duplicates Z: 11 9.374 1.955 0.137 0.478 1.000 0.500 CB 1.364 8 residues pruned to eliminate duplicates Z: 6 4.877 1.892 0.270 0.470 1.000 0.200 CB 0.937 6 residues pruned to eliminate duplicates Z: 7 7.126 1.971 0.142 0.435 1.000 0.333 CB 1.382 9 residues pruned to eliminate duplicates Z: 14 12.307 1.952 0.560 0.487 0.846 0.462 CB 1.342 14 residues pruned to eliminate duplicates Z: 13 9.442 2.135 0.444 0.262 0.833 0.333 CB 1.391 28 residues pruned to eliminate duplicates Z: 19 13.263 2.064 0.087 0.547 0.944 0.389 CB 1.408 18 residues pruned to eliminate duplicates Z: 9 14.141 2.369 0.367 0.616 1.000 0.375 CA 1.383 9 residues pruned to eliminate duplicates Z: 15 18.701 2.233 0.750 0.487 0.929 0.429 CA 1.396 15 residues pruned to eliminate duplicates Z: 9 17.238 2.361 0.773 0.435 0.875 0.375 CB 1.779 9 residues pruned to eliminate duplicates Z: 9 10.756 2.162 0.572 0.472 0.750 0.750 CB 1.534 9 residues pruned to eliminate duplicates Z: 10 19.383 2.277 1.025 0.403 0.889 0.222 CA 1.746 10 residues pruned to eliminate duplicates Z: 8 2.767 1.848 0.623 0.243 0.571 0.429 N 0.821 8 residues pruned to eliminate duplicates Z: 14 8.009 2.113 0.470 0.321 0.692 0.231 CB 1.259 14 residues pruned to eliminate duplicates Z: 7 5.359 1.820 0.779 0.425 0.667 0.333 N 1.096 7 residues pruned to eliminate duplicates Z: 7 3.090 1.832 0.743 0.173 0.667 0.500 CA 0.881 Z: 8 10.620 2.046 0.765 0.808 0.857 0.571 CB 0.991 15 residues pruned to eliminate duplicates Z: 10 17.470 1.953 0.823 0.785 1.000 0.222 CB 1.272 9 residues pruned to eliminate duplicates Z: 9 16.267 1.971 0.938 0.704 0.875 0.500 CB 1.429 9 residues pruned to eliminate duplicates Z: 9 9.312 1.828 0.762 0.635 0.750 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 10 7.662 1.826 0.434 0.485 0.778 0.444 CB 1.273 14 residues pruned to eliminate duplicates Z: 10 7.611 1.619 0.658 0.480 0.889 0.556 CB 1.086 10 residues pruned to eliminate duplicates Z: 7 4.719 1.991 0.343 0.440 1.000 0.333 CB 0.766 7 residues pruned to eliminate duplicates Z: 10 4.601 1.847 0.705 0.363 0.667 0.333 CB 0.847 10 residues pruned to eliminate duplicates 155 residues left after pruning, divided into chains as follows: A: 13 B: 11 C: 9 D: 8 E: 6 F: 11 G: 11 H: 12 I: 12 J: 12 K: 14 L: 13 M: 13 N: 10 CC for partial structure against native data = 13.18 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.740, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.864, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.890, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.863, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.845, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.827, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.816, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.805, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.797, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2077 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 428 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 13.169 2.311 0.386 0.755 1.000 0.600 CB 1.464 B: 7 13.801 2.384 0.413 0.675 1.000 0.500 CA 1.423 C: 6 6.122 1.542 0.655 0.726 1.000 0.400 CB 0.875 D: 6 5.126 2.223 -0.011 0.474 0.600 0.400 CB 1.784 E: 8 10.418 2.549 0.013 0.865 0.857 0.571 CB 1.303 F: 8 11.615 1.820 0.543 0.804 0.857 0.714 O 1.399 6 residues pruned to eliminate duplicates G: 8 9.749 1.821 0.452 0.619 1.000 0.571 O 1.246 8 residues pruned to eliminate duplicates H: 15 9.373 2.072 0.099 0.414 0.786 0.429 N 1.531 5 residues pruned to eliminate duplicates I: 7 14.777 2.338 0.483 0.768 0.833 0.833 O 1.646 8 residues pruned to eliminate duplicates J: 11 14.347 2.105 0.610 0.611 0.800 0.500 CB 1.505 K: 9 9.892 1.913 0.237 0.660 1.000 0.625 CB 1.274 L: 6 4.169 1.747 0.377 0.384 0.800 0.400 CB 1.096 M: 7 5.746 1.719 0.700 0.435 0.833 0.500 CB 1.030 N: 11 6.335 1.662 0.288 0.526 0.700 0.500 CB 1.303 O: 6 16.577 2.258 0.476 0.771 1.000 0.800 CA 1.751 7 residues pruned to eliminate duplicates P: 12 7.168 1.907 0.157 0.447 0.727 0.455 CB 1.423 12 residues pruned to eliminate duplicates Q: 11 25.487 2.350 1.097 0.617 0.900 0.500 CA 1.627 14 residues pruned to eliminate duplicates R: 6 3.064 1.761 0.094 0.611 0.800 0.400 CB 0.801 S: 8 4.218 2.152 0.112 0.509 0.857 0.429 CB 0.771 T: 11 11.763 2.065 0.178 0.705 0.900 0.500 CA 1.410 U: 10 23.593 2.142 0.987 0.651 1.000 0.778 CB 1.606 11 residues pruned to eliminate duplicates V: 6 7.370 1.650 0.777 0.620 0.800 0.600 CB 1.255 6 residues pruned to eliminate duplicates W: 8 12.108 1.886 0.477 0.639 1.000 0.571 CB 1.443 8 residues pruned to eliminate duplicates X: 6 7.504 1.838 1.606 0.288 0.800 0.400 CB 1.112 Y: 11 11.287 1.845 0.198 0.828 0.900 0.700 CB 1.350 10 residues pruned to eliminate duplicates Z: 10 6.335 2.061 0.310 0.442 0.778 0.667 CB 1.067 Z: 8 6.184 1.821 0.292 0.488 1.000 0.429 CB 1.006 Z: 7 5.566 1.905 0.559 0.330 0.667 0.500 CB 1.382 Z: 6 3.319 1.986 0.157 0.526 0.600 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 6.687 1.789 0.273 0.561 1.000 0.200 CB 1.238 Z: 6 2.800 1.805 0.202 0.588 1.000 0.400 CB 0.531 6 residues pruned to eliminate duplicates Z: 6 6.004 2.128 0.056 0.428 0.800 0.600 N 1.609 6 residues pruned to eliminate duplicates Z: 7 3.615 1.868 0.324 0.368 0.667 0.333 CB 1.031 Z: 8 10.633 2.115 0.153 0.656 0.857 0.714 CB 1.663 11 residues pruned to eliminate duplicates Z: 10 7.018 2.017 -0.002 0.475 0.889 0.556 CB 1.341 10 residues pruned to eliminate duplicates Z: 13 16.522 1.905 0.567 0.743 0.917 0.667 CA 1.402 12 residues pruned to eliminate duplicates Z: 6 9.025 2.244 0.108 0.805 1.000 1.000 CB 1.244 6 residues pruned to eliminate duplicates Z: 10 10.867 2.075 0.540 0.727 0.778 0.556 CB 1.188 10 residues pruned to eliminate duplicates Z: 6 2.957 1.586 0.262 0.506 0.800 0.400 CB 0.821 6 residues pruned to eliminate duplicates Z: 11 2.864 1.638 -0.092 0.196 0.800 0.600 CB 1.094 Z: 8 9.481 2.139 0.338 0.761 0.714 0.571 CB 1.390 Z: 8 5.778 1.741 0.490 0.376 0.714 0.571 CA 1.346 Z: 7 12.412 2.170 0.275 0.688 0.833 0.500 CB 1.850 7 residues pruned to eliminate duplicates Z: 10 7.686 1.932 0.384 0.518 0.889 0.889 CB 1.059 10 residues pruned to eliminate duplicates Z: 8 9.683 2.049 -0.010 0.731 1.000 0.857 CA 1.465 8 residues pruned to eliminate duplicates Z: 9 4.420 1.863 0.227 0.445 0.750 0.750 CB 0.965 Z: 6 3.993 1.763 0.060 0.459 0.800 0.400 CB 1.245 Z: 7 19.932 2.226 0.620 0.737 1.000 0.667 C 1.824 16 residues pruned to eliminate duplicates Z: 7 5.681 1.841 0.716 0.285 0.667 0.500 N 1.403 7 residues pruned to eliminate duplicates 6 1.768 2.054 0.466 0.213 0.600 0.200 CB 0.614 ? Z: 6 14.023 1.918 0.553 0.815 1.000 0.600 N 1.601 Z: 10 15.809 2.013 0.555 0.652 0.889 0.556 CB 1.644 10 residues pruned to eliminate duplicates Z: 7 4.890 1.762 0.229 0.536 0.833 0.667 CB 1.067 Z: 8 6.353 1.733 0.204 0.657 1.000 0.714 CB 0.995 8 residues pruned to eliminate duplicates Z: 6 7.684 2.005 0.280 0.559 0.800 0.400 CB 1.580 Z: 10 21.815 2.119 0.626 0.725 1.000 0.556 CA 1.724 10 residues pruned to eliminate duplicates Z: 11 6.741 1.542 0.353 0.515 0.800 0.500 N 1.258 Z: 6 7.808 1.856 0.318 0.670 1.000 0.800 N 1.220 Z: 7 6.818 1.749 0.360 0.341 1.000 0.333 CB 1.392 5 residues pruned to eliminate duplicates Z: 6 2.606 1.321 0.321 0.291 0.800 0.400 C 1.056 6 1.668 1.903 0.484 0.100 0.400 0.400 CB 1.100 ? Z: 11 6.750 1.876 0.523 0.257 0.700 0.500 CB 1.409 Z: 9 7.688 1.871 0.558 0.628 0.625 0.500 CB 1.323 7 residues pruned to eliminate duplicates Z: 14 19.469 2.215 0.457 0.804 0.923 0.692 CB 1.390 22 residues pruned to eliminate duplicates Z: 9 7.057 2.017 0.015 0.454 0.875 0.500 CB 1.460 9 residues pruned to eliminate duplicates Z: 6 5.157 1.612 0.166 0.802 1.000 1.000 CB 0.942 Z: 6 3.742 1.996 0.252 0.431 0.600 0.400 CB 1.199 Z: 11 17.372 2.157 0.380 0.723 0.900 0.700 N 1.678 12 residues pruned to eliminate duplicates Z: 6 3.332 1.673 0.435 0.347 0.600 0.400 N 1.221 Z: 6 4.049 1.879 0.254 0.386 0.600 0.600 N 1.446 Z: 9 2.785 1.700 0.358 0.300 0.500 0.250 N 1.066 Z: 6 3.801 1.602 1.065 0.313 0.600 0.200 N 1.053 Z: 7 3.836 1.913 0.429 0.346 0.833 0.500 CB 0.813 7 residues pruned to eliminate duplicates Z: 7 4.330 1.478 0.656 0.508 0.833 0.667 CB 0.860 Z: 7 3.920 1.779 1.136 0.562 0.667 0.500 CB 0.595 Z: 8 6.405 1.875 0.119 0.458 1.000 0.714 N 1.204 Z: 11 15.929 2.322 0.366 0.686 0.900 0.700 CB 1.488 11 residues pruned to eliminate duplicates Z: 11 6.114 1.734 0.568 0.276 0.800 0.500 CB 1.145 11 residues pruned to eliminate duplicates Z: 6 2.601 1.344 0.666 0.306 0.600 0.600 CB 1.075 Z: 13 5.174 1.702 0.463 0.344 0.667 0.250 CB 1.067 14 residues pruned to eliminate duplicates Z: 6 6.045 1.830 0.140 0.576 0.800 0.400 CB 1.505 6 residues pruned to eliminate duplicates Z: 7 4.871 1.949 -0.148 0.542 0.833 0.500 O 1.380 6 residues pruned to eliminate duplicates Z: 6 3.330 1.881 0.876 0.824 0.800 0.600 CB 0.398 6 0.840 1.194 0.214 0.237 0.800 0.800 O 0.439 ? 7 1.636 1.176 0.324 0.263 0.667 0.667 N 0.843 ? Z: 13 7.325 1.888 0.177 0.413 0.917 0.167 CB 1.138 6 1.019 1.275 0.152 0.439 0.600 0.600 C 0.551 ? Using tripeptides from previous cycle as seeds Z: 8 5.288 1.968 0.438 0.370 0.714 0.000 N 1.137 Z: 11 18.934 2.116 0.693 0.672 0.900 0.400 CA 1.585 17 residues pruned to eliminate duplicates Z: 12 16.045 2.150 0.505 0.696 0.818 0.455 CA 1.529 12 residues pruned to eliminate duplicates Z: 7 6.609 2.068 0.955 0.633 0.500 0.167 CB 1.178 7 residues pruned to eliminate duplicates Z: 13 15.375 2.092 0.723 0.544 0.833 0.750 CA 1.415 13 residues pruned to eliminate duplicates Z: 8 13.513 1.937 0.704 0.734 0.857 0.571 CA 1.463 8 residues pruned to eliminate duplicates Z: 10 9.481 1.868 0.513 0.605 0.778 0.667 CA 1.302 10 residues pruned to eliminate duplicates Z: 10 16.495 2.222 0.711 0.517 0.778 0.444 CA 1.829 10 residues pruned to eliminate duplicates Z: 7 3.953 1.821 0.924 0.306 0.500 0.167 CB 1.142 7 residues pruned to eliminate duplicates Z: 9 7.619 2.113 0.432 0.218 0.875 0.250 N 1.418 9 residues pruned to eliminate duplicates Z: 9 5.719 1.905 0.147 0.328 0.750 0.500 CB 1.490 9 residues pruned to eliminate duplicates Z: 12 6.521 2.076 -0.040 0.375 0.909 0.182 CB 1.241 12 residues pruned to eliminate duplicates Z: 9 2.650 1.708 -0.036 0.244 0.625 0.375 CB 1.224 8 residues pruned to eliminate duplicates Z: 6 2.158 1.576 -0.024 0.383 0.800 0.200 CB 0.889 Z: 6 4.360 1.848 0.101 0.458 1.000 0.200 CB 1.000 Z: 6 6.091 2.175 0.444 0.455 0.600 0.200 CB 1.514 Z: 10 14.828 2.067 1.112 0.692 0.778 0.222 CB 1.221 6 residues pruned to eliminate duplicates Z: 12 10.986 1.867 0.590 0.728 0.909 0.545 CB 1.000 11 residues pruned to eliminate duplicates Z: 9 10.819 1.954 0.766 0.806 1.000 0.625 CB 0.849 9 residues pruned to eliminate duplicates Z: 10 12.941 2.052 0.926 0.641 0.667 0.333 CB 1.435 10 residues pruned to eliminate duplicates Z: 9 9.200 2.047 0.709 0.467 0.750 0.250 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 9.442 1.958 0.614 0.744 0.625 0.250 N 1.359 9 residues pruned to eliminate duplicates Z: 7 5.918 1.861 0.518 0.625 0.667 0.500 CA 1.141 7 residues pruned to eliminate duplicates Z: 7 11.557 1.697 1.188 0.798 1.000 0.500 CB 0.979 6 residues pruned to eliminate duplicates Z: 6 4.232 1.575 0.241 0.423 1.000 0.600 CA 1.049 7 residues pruned to eliminate duplicates Z: 7 7.624 1.703 0.606 0.765 1.000 0.667 CB 0.900 Z: 7 8.468 1.731 0.589 0.768 1.000 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 8 5.952 1.685 0.279 0.620 0.857 0.571 CA 1.087 7 residues pruned to eliminate duplicates Z: 7 4.163 1.726 0.043 0.612 0.833 0.500 CB 1.019 7 residues pruned to eliminate duplicates Z: 11 6.786 1.761 0.387 0.464 1.000 0.400 CB 0.911 16 residues pruned to eliminate duplicates Z: 8 4.420 1.516 0.497 0.505 1.000 0.571 N 0.732 8 residues pruned to eliminate duplicates Z: 9 12.354 2.156 0.758 0.377 0.875 0.500 CA 1.502 9 residues pruned to eliminate duplicates Z: 9 11.562 2.170 0.343 0.428 0.875 0.375 CB 1.727 9 residues pruned to eliminate duplicates Z: 8 15.351 2.239 0.833 0.470 0.857 0.286 CB 1.700 8 residues pruned to eliminate duplicates Z: 10 13.039 2.257 0.620 0.393 0.889 0.444 CA 1.498 10 residues pruned to eliminate duplicates Z: 10 21.904 2.267 0.633 0.643 1.000 0.444 CA 1.725 10 residues pruned to eliminate duplicates Z: 12 29.949 2.141 0.820 0.762 1.000 0.545 CB 1.837 10 residues pruned to eliminate duplicates Z: 12 30.428 2.155 0.888 0.789 0.909 0.727 CB 1.924 12 residues pruned to eliminate duplicates Z: 7 13.692 1.844 1.134 0.790 0.833 0.667 O 1.321 7 residues pruned to eliminate duplicates Z: 7 5.669 2.032 0.357 0.521 0.833 0.667 CB 0.987 7 residues pruned to eliminate duplicates Z: 7 8.417 2.035 0.608 0.610 1.000 0.667 CB 0.946 7 residues pruned to eliminate duplicates Z: 12 5.274 1.907 -0.016 0.321 0.818 0.455 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 3.361 1.588 0.137 0.604 0.800 0.200 CB 0.943 6 residues pruned to eliminate duplicates Z: 14 5.334 1.795 -0.086 0.245 0.923 0.692 N 1.310 12 residues pruned to eliminate duplicates Z: 12 16.198 2.127 0.869 0.733 0.818 0.364 CB 1.218 12 residues pruned to eliminate duplicates Z: 8 7.029 2.193 0.152 0.556 0.714 0.286 N 1.394 17 residues pruned to eliminate duplicates Z: 11 7.633 2.151 0.923 0.407 0.500 0.300 N 1.286 11 residues pruned to eliminate duplicates Z: 11 27.154 2.581 0.928 0.656 0.800 0.500 CA 1.865 10 residues pruned to eliminate duplicates Z: 13 26.683 2.334 0.729 0.722 0.917 0.250 CB 1.705 13 residues pruned to eliminate duplicates Z: 15 10.536 2.084 0.593 0.417 0.714 0.429 CB 1.296 15 residues pruned to eliminate duplicates Z: 12 24.935 2.317 1.124 0.664 0.818 0.636 CB 1.604 12 residues pruned to eliminate duplicates Z: 12 25.165 2.319 0.935 0.647 0.909 0.364 CA 1.621 13 residues pruned to eliminate duplicates Z: 11 29.720 2.492 0.768 0.737 1.000 0.700 CB 1.724 11 residues pruned to eliminate duplicates Z: 12 27.064 2.462 0.964 0.692 0.818 0.455 CB 1.731 12 residues pruned to eliminate duplicates Z: 9 9.852 1.999 0.569 0.540 0.750 0.375 CB 1.424 7 residues pruned to eliminate duplicates Z: 9 11.963 2.203 0.412 0.586 0.875 0.250 CB 1.430 20 residues pruned to eliminate duplicates Z: 10 7.818 1.893 0.370 0.580 0.778 0.333 CB 1.196 9 residues pruned to eliminate duplicates Z: 7 10.244 2.339 0.433 0.498 0.833 0.500 CB 1.500 7 residues pruned to eliminate duplicates Z: 11 8.735 2.100 0.424 0.475 0.700 0.200 CB 1.353 10 residues pruned to eliminate duplicates Z: 11 8.518 2.092 0.387 0.493 0.700 0.400 CB 1.336 9 residues pruned to eliminate duplicates Z: 8 11.568 2.002 0.719 0.606 0.857 0.286 CB 1.341 8 residues pruned to eliminate duplicates Z: 10 10.113 1.934 0.843 0.448 0.889 0.333 CB 1.122 9 residues pruned to eliminate duplicates Z: 6 8.385 2.075 0.501 0.350 1.000 0.400 CB 1.417 6 residues pruned to eliminate duplicates Z: 11 9.644 1.833 0.466 0.299 1.000 0.400 CB 1.421 11 residues pruned to eliminate duplicates Z: 9 5.449 1.434 0.670 0.365 0.750 0.375 C 1.240 9 residues pruned to eliminate duplicates Z: 7 3.180 1.403 0.030 0.496 0.833 0.500 CB 1.082 7 residues pruned to eliminate duplicates Z: 11 8.971 1.858 0.200 0.578 0.900 0.600 CB 1.311 12 residues pruned to eliminate duplicates Z: 10 12.898 2.044 0.378 0.588 0.889 0.778 CB 1.579 10 residues pruned to eliminate duplicates Z: 7 5.087 1.844 0.239 0.715 0.667 0.667 N 1.122 7 residues pruned to eliminate duplicates Z: 8 6.648 1.965 0.047 0.385 1.000 0.714 CB 1.381 8 residues pruned to eliminate duplicates Z: 13 13.786 2.048 0.287 0.579 0.917 0.417 CB 1.527 27 residues pruned to eliminate duplicates Z: 9 10.150 2.047 0.407 0.607 0.875 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 14 14.358 2.109 0.238 0.570 0.923 0.538 CB 1.543 14 residues pruned to eliminate duplicates Z: 13 10.629 2.129 0.049 0.549 0.833 0.583 CB 1.571 13 residues pruned to eliminate duplicates Z: 12 5.582 1.903 -0.146 0.490 0.909 0.273 CB 1.150 12 residues pruned to eliminate duplicates Z: 11 7.981 2.060 -0.068 0.505 0.800 0.400 CA 1.635 11 residues pruned to eliminate duplicates Z: 12 12.853 1.902 0.592 0.552 1.000 0.364 CB 1.216 19 residues pruned to eliminate duplicates Z: 8 14.156 1.894 0.820 0.765 0.857 0.714 N 1.432 8 residues pruned to eliminate duplicates Z: 15 14.551 1.837 0.786 0.571 0.857 0.429 CB 1.290 15 residues pruned to eliminate duplicates Z: 6 12.936 1.935 0.674 0.718 1.000 0.600 N 1.467 6 residues pruned to eliminate duplicates Z: 8 12.411 2.033 0.830 0.470 1.000 0.286 N 1.300 8 residues pruned to eliminate duplicates Z: 10 10.588 1.932 0.436 0.594 0.889 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 9 9.251 1.843 0.613 0.475 0.875 0.250 N 1.290 9 residues pruned to eliminate duplicates Z: 9 12.103 1.968 0.346 0.613 1.000 0.625 N 1.452 9 residues pruned to eliminate duplicates Z: 8 9.500 1.911 0.581 0.772 1.000 0.571 CB 0.934 9 residues pruned to eliminate duplicates Z: 8 11.540 2.052 0.887 0.733 1.000 0.571 CB 0.913 8 residues pruned to eliminate duplicates Z: 9 11.414 2.027 0.630 0.686 0.875 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 9 11.255 1.867 0.435 0.737 1.000 0.625 CB 1.201 9 residues pruned to eliminate duplicates Z: 9 9.182 2.037 0.352 0.551 0.875 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 10.187 2.056 0.726 0.534 0.750 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 9 13.590 2.064 0.463 0.640 1.000 0.625 CB 1.396 8 residues pruned to eliminate duplicates Z: 9 11.919 1.976 0.470 0.641 1.000 0.250 CB 1.272 9 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 14 E: 6 F: 6 G: 12 H: 12 I: 11 J: 15 K: 13 L: 15 M: 9 CC for partial structure against native data = 11.88 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.714, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.825, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.853, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.832, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.818, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.796, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.774, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2013 peaks > 0.5 sigma used to seed fragment search Space for about 881 unique residues taking solvent into account 426 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.914 2.344 0.306 0.673 1.000 0.667 CB 1.695 B: 13 10.921 2.234 0.082 0.523 0.750 0.417 CB 1.700 C: 12 15.247 2.307 0.776 0.589 0.636 0.364 CA 1.620 D: 13 20.477 2.180 0.901 0.635 0.833 0.500 CB 1.508 E: 9 12.980 1.999 0.447 0.756 0.875 0.500 CB 1.444 8 residues pruned to eliminate duplicates F: 8 12.548 2.251 0.347 0.813 1.000 0.714 CB 1.192 8 residues pruned to eliminate duplicates G: 11 20.283 2.501 0.653 0.753 0.900 0.400 CB 1.376 12 residues pruned to eliminate duplicates H: 6 5.400 1.856 0.128 0.652 0.800 0.600 CA 1.252 I: 10 27.789 2.352 0.849 0.689 1.000 0.444 N 1.792 J: 13 27.606 2.272 0.880 0.656 1.000 0.667 CA 1.613 11 residues pruned to eliminate duplicates K: 6 6.988 2.577 -0.086 0.789 0.800 0.600 CB 1.287 6 residues pruned to eliminate duplicates L: 9 10.338 2.059 0.119 0.681 0.875 0.750 CB 1.535 M: 11 14.147 2.048 0.520 0.621 0.900 0.600 CB 1.424 9 residues pruned to eliminate duplicates N: 6 4.757 1.677 0.804 0.509 0.800 0.400 C 0.871 O: 7 15.267 2.464 0.420 0.745 1.000 1.000 CB 1.431 9 residues pruned to eliminate duplicates P: 6 10.342 2.203 0.312 0.658 0.800 0.800 CB 1.726 Q: 9 9.927 1.950 1.119 0.732 0.750 0.750 N 0.919 9 residues pruned to eliminate duplicates R: 7 6.200 1.967 0.270 0.329 0.833 0.500 CA 1.468 S: 13 18.382 2.077 0.684 0.686 0.917 0.500 CB 1.395 13 residues pruned to eliminate duplicates T: 6 3.063 1.669 -0.029 0.534 0.800 0.600 N 1.021 U: 6 8.842 2.175 0.511 0.787 1.000 0.800 CB 0.935 5 residues pruned to eliminate duplicates V: 13 23.553 2.149 0.696 0.666 1.000 0.500 CB 1.599 13 residues pruned to eliminate duplicates W: 8 2.620 1.806 -0.141 0.304 0.714 0.286 CB 1.111 6 1.477 1.943 -0.135 0.280 0.400 0.400 CB 1.261 ? X: 6 2.070 1.984 0.579 0.667 1.000 0.400 CB 0.253 Y: 6 7.915 1.937 0.414 0.609 1.000 0.800 CA 1.166 6 residues pruned to eliminate duplicates Z: 8 10.680 2.122 0.010 0.778 0.857 0.857 O 1.718 8 residues pruned to eliminate duplicates Z: 11 12.739 2.039 0.786 0.697 0.700 0.400 CB 1.320 Z: 8 8.951 2.235 0.318 0.593 0.857 0.429 CB 1.226 Z: 10 6.129 2.028 0.028 0.446 0.889 0.444 CB 1.166 10 residues pruned to eliminate duplicates Z: 11 19.335 2.016 0.953 0.712 0.800 0.400 N 1.602 11 residues pruned to eliminate duplicates Z: 7 4.138 1.835 0.198 0.390 0.667 0.500 CA 1.295 Z: 10 12.126 1.855 0.444 0.766 0.889 0.667 CB 1.341 Z: 6 7.148 1.995 0.248 0.531 1.000 0.400 CB 1.246 Z: 8 10.165 1.759 0.566 0.818 0.857 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 10 15.927 2.026 0.690 0.729 0.778 0.556 N 1.622 11 residues pruned to eliminate duplicates Z: 6 2.674 1.774 -0.171 0.690 0.800 0.400 CB 0.855 Z: 12 29.679 2.259 0.752 0.795 0.909 0.545 CA 1.920 10 residues pruned to eliminate duplicates Z: 7 6.826 1.911 -0.127 0.638 1.000 0.667 N 1.469 Z: 6 5.530 2.466 0.638 0.635 0.600 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 9 28.604 2.568 0.746 0.624 1.000 0.500 CB 2.007 9 residues pruned to eliminate duplicates Z: 8 15.450 1.954 0.552 0.782 1.000 0.571 CB 1.503 8 residues pruned to eliminate duplicates Z: 19 8.978 2.000 0.031 0.520 0.833 0.444 CB 1.207 13 residues pruned to eliminate duplicates Z: 7 2.276 1.670 -0.063 0.292 0.667 0.500 CB 1.125 Z: 16 20.126 2.037 0.804 0.596 0.867 0.533 N 1.489 10 residues pruned to eliminate duplicates Z: 19 7.351 1.984 0.142 0.519 0.611 0.333 CB 1.228 19 residues pruned to eliminate duplicates Z: 12 6.528 1.763 0.548 0.363 0.636 0.545 CB 1.313 Z: 7 5.457 1.871 0.252 0.420 0.833 0.333 CB 1.240 Z: 11 11.229 2.018 0.505 0.711 0.900 0.600 CB 1.073 6 residues pruned to eliminate duplicates Z: 10 9.286 1.870 0.352 0.720 0.778 0.556 CB 1.290 10 residues pruned to eliminate duplicates Z: 6 4.449 1.726 -0.035 0.443 1.000 0.400 CB 1.267 Z: 11 29.182 2.165 1.024 0.712 1.000 0.700 N 1.737 12 residues pruned to eliminate duplicates Z: 10 16.118 2.096 0.828 0.754 0.778 0.222 CB 1.438 10 residues pruned to eliminate duplicates Z: 11 17.177 2.321 0.336 0.685 0.800 0.500 N 1.848 11 residues pruned to eliminate duplicates Z: 7 8.225 2.043 0.420 0.517 0.833 0.500 CB 1.365 Z: 6 11.626 1.999 0.439 0.774 1.000 1.000 CA 1.418 Z: 7 9.284 2.108 0.384 0.679 0.833 0.667 CB 1.323 7 residues pruned to eliminate duplicates Z: 11 30.064 2.395 0.915 0.734 0.900 0.600 N 1.867 11 residues pruned to eliminate duplicates Z: 10 8.397 1.651 0.833 0.536 0.778 0.333 CB 1.148 10 residues pruned to eliminate duplicates Z: 12 9.341 2.310 0.363 0.432 0.636 0.273 CB 1.508 14 residues pruned to eliminate duplicates Z: 6 5.348 2.245 -0.331 0.607 1.000 0.600 CB 1.438 6 residues pruned to eliminate duplicates Z: 11 5.368 1.669 0.674 0.244 0.600 0.600 N 1.361 11 residues pruned to eliminate duplicates Z: 8 8.781 1.838 0.420 0.761 0.857 0.429 CB 1.177 Z: 9 5.562 1.932 0.149 0.720 0.625 0.250 CB 1.161 9 residues pruned to eliminate duplicates Z: 11 26.945 2.318 0.524 0.733 1.000 0.600 N 1.957 11 residues pruned to eliminate duplicates Z: 7 3.663 1.878 -0.248 0.540 0.833 0.667 N 1.221 7 residues pruned to eliminate duplicates Z: 7 10.361 2.227 0.208 0.682 0.833 0.833 CB 1.597 7 residues pruned to eliminate duplicates Z: 6 6.902 2.085 0.363 0.536 0.800 0.400 N 1.311 Z: 8 13.629 2.179 0.386 0.666 1.000 0.857 CB 1.463 8 residues pruned to eliminate duplicates Z: 15 9.969 1.712 0.808 0.363 0.857 0.214 CB 1.164 29 residues pruned to eliminate duplicates Z: 9 2.909 1.670 0.896 0.238 0.375 0.250 CA 1.173 Z: 12 7.907 1.826 0.255 0.551 0.818 0.455 CB 1.210 7 residues pruned to eliminate duplicates Z: 6 12.858 2.150 0.940 0.667 0.800 0.600 N 1.477 6 residues pruned to eliminate duplicates Z: 8 4.958 1.801 0.063 0.570 0.857 0.714 CB 1.068 8 residues pruned to eliminate duplicates Z: 6 6.829 2.203 0.273 0.717 0.800 0.600 CB 1.119 6 residues pruned to eliminate duplicates Z: 7 9.041 2.122 0.125 0.612 1.000 0.833 CB 1.390 7 residues pruned to eliminate duplicates Z: 6 4.531 2.036 -0.008 0.412 0.800 0.600 CB 1.376 Z: 10 8.755 1.964 0.578 0.712 0.556 0.556 CB 1.399 10 residues pruned to eliminate duplicates Z: 6 4.458 1.832 1.257 0.277 0.800 0.600 CB 0.776 Z: 12 10.536 1.805 0.302 0.552 0.909 0.545 CB 1.414 12 residues pruned to eliminate duplicates Z: 8 3.857 1.962 0.095 0.211 0.857 0.429 CB 1.113 Z: 9 8.028 1.949 0.400 0.369 0.875 0.375 CB 1.369 9 residues pruned to eliminate duplicates Z: 11 14.479 2.503 0.221 0.696 0.800 0.700 CB 1.566 11 residues pruned to eliminate duplicates Z: 6 9.271 1.857 0.301 0.693 1.000 0.600 CB 1.439 6 residues pruned to eliminate duplicates Z: 7 7.918 2.039 0.560 0.617 1.000 0.333 CB 0.910 Z: 7 4.396 1.773 0.335 0.530 0.667 0.333 CB 1.104 Z: 12 15.871 2.479 0.266 0.685 0.818 0.727 CB 1.572 12 residues pruned to eliminate duplicates Z: 8 6.070 1.799 0.151 0.738 0.857 0.714 CB 1.045 Z: 8 10.258 2.037 0.611 0.807 0.857 0.429 CB 1.055 9 residues pruned to eliminate duplicates Z: 8 10.054 1.896 1.190 0.664 0.571 0.571 N 1.376 8 residues pruned to eliminate duplicates Z: 10 6.384 1.809 0.269 0.620 0.667 0.556 CB 1.241 9 residues pruned to eliminate duplicates Z: 6 3.923 1.851 0.144 0.582 0.800 0.600 CA 0.957 6 residues pruned to eliminate duplicates Z: 10 15.340 2.402 0.746 0.549 0.778 0.444 CB 1.494 10 residues pruned to eliminate duplicates Z: 7 5.314 1.833 1.091 0.382 0.500 0.333 CB 1.284 Z: 6 10.168 2.156 0.547 0.650 0.800 0.600 CB 1.482 6 residues pruned to eliminate duplicates Z: 10 8.568 1.897 0.259 0.832 0.667 0.556 O 1.347 Z: 13 19.710 2.082 0.628 0.737 0.917 0.583 CB 1.481 23 residues pruned to eliminate duplicates Z: 10 10.132 1.729 0.545 0.625 0.889 0.556 CB 1.264 10 residues pruned to eliminate duplicates Z: 6 2.163 1.975 -0.165 0.325 1.000 0.400 CB 0.711 6 residues pruned to eliminate duplicates Z: 6 5.349 1.729 0.846 0.287 0.800 0.400 CB 1.190 Z: 9 4.152 2.020 -0.079 0.721 0.875 0.750 CB 0.739 12 residues pruned to eliminate duplicates 6 1.735 1.494 0.005 0.396 0.600 0.400 CB 0.962 ? Z: 8 4.138 1.835 0.286 0.464 1.000 0.714 CB 0.688 Z: 11 13.953 2.293 0.243 0.574 0.900 0.800 CB 1.603 11 residues pruned to eliminate duplicates 6 1.188 1.645 0.067 0.116 0.600 0.600 CB 0.819 ? Z: 13 5.248 1.838 0.222 0.312 0.750 0.333 CB 1.108 9 residues pruned to eliminate duplicates Z: 7 6.864 1.883 0.365 0.454 1.000 0.500 CB 1.143 6 residues pruned to eliminate duplicates Z: 7 5.525 1.490 0.278 0.756 1.000 0.667 CA 0.943 Z: 9 22.318 2.093 1.118 0.674 1.000 0.625 CA 1.516 9 residues pruned to eliminate duplicates Z: 10 6.508 2.204 0.037 0.426 0.667 0.444 CA 1.536 10 residues pruned to eliminate duplicates Z: 6 4.552 1.596 0.212 0.483 1.000 0.600 CB 1.070 Z: 12 5.687 1.620 0.175 0.317 0.727 0.273 CB 1.515 11 residues pruned to eliminate duplicates Z: 7 4.013 1.600 0.696 0.357 0.667 0.333 CB 1.057 7 residues pruned to eliminate duplicates Z: 6 3.102 2.364 0.691 0.175 0.600 0.200 CB 0.857 6 residues pruned to eliminate duplicates 6 1.443 1.444 0.585 0.303 0.800 0.600 CB 0.439 ? Z: 15 10.892 1.898 0.280 0.531 0.857 0.500 CB 1.355 15 residues pruned to eliminate duplicates Z: 12 5.788 1.704 0.181 0.347 0.818 0.364 CB 1.251 7 residues pruned to eliminate duplicates Z: 11 14.597 1.997 0.778 0.644 0.800 0.600 CB 1.421 11 residues pruned to eliminate duplicates Z: 8 10.139 1.814 0.838 0.645 0.714 0.286 CB 1.405 8 residues pruned to eliminate duplicates Z: 7 2.087 1.505 0.836 0.150 0.500 0.333 CB 0.949 Z: 6 3.262 1.325 0.662 0.530 0.800 0.400 CA 0.804 Z: 12 3.267 1.604 -0.038 0.232 0.727 0.364 CB 1.199 Z: 6 2.348 1.791 0.573 0.241 0.400 0.400 CB 1.257 Z: 8 3.674 1.901 0.809 0.506 0.714 0.429 CB 0.562 Z: 8 3.818 1.845 0.583 0.143 0.571 0.286 CB 1.344 Z: 10 12.342 1.922 0.792 0.697 0.889 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 2.781 1.620 0.342 0.215 0.667 0.500 CB 1.095 7 residues pruned to eliminate duplicates Z: 6 8.029 1.833 0.477 0.474 1.000 0.600 N 1.362 Using tripeptides from previous cycle as seeds Z: 8 15.967 2.314 0.357 0.670 1.000 0.857 CB 1.644 8 residues pruned to eliminate duplicates Z: 9 7.858 2.217 -0.028 0.532 0.875 0.500 CB 1.428 7 residues pruned to eliminate duplicates Z: 12 17.511 2.132 0.540 0.668 1.000 0.636 CA 1.377 11 residues pruned to eliminate duplicates Z: 13 20.373 2.155 0.605 0.713 0.917 0.667 CA 1.529 13 residues pruned to eliminate duplicates Z: 13 6.539 1.981 0.400 0.312 0.917 0.500 CA 0.914 13 residues pruned to eliminate duplicates Z: 17 13.428 1.982 0.603 0.484 0.750 0.500 CB 1.431 17 residues pruned to eliminate duplicates Z: 16 17.936 2.266 0.555 0.499 0.867 0.267 CB 1.517 16 residues pruned to eliminate duplicates Z: 11 12.827 2.137 0.478 0.471 0.900 0.500 CA 1.470 11 residues pruned to eliminate duplicates Z: 17 22.724 2.211 0.710 0.521 0.875 0.375 CB 1.682 18 residues pruned to eliminate duplicates Z: 13 16.904 2.059 0.531 0.735 1.000 0.750 CA 1.254 13 residues pruned to eliminate duplicates Z: 9 9.440 1.885 0.699 0.457 0.875 0.625 CA 1.244 9 residues pruned to eliminate duplicates Z: 12 7.775 1.804 0.463 0.362 0.909 0.273 CB 1.134 12 residues pruned to eliminate duplicates Z: 9 5.111 1.953 -0.136 0.470 0.875 0.250 CB 1.261 9 residues pruned to eliminate duplicates Z: 10 4.813 1.908 -0.091 0.300 0.778 0.444 CB 1.487 10 residues pruned to eliminate duplicates Z: 7 5.777 2.035 0.007 0.402 0.833 0.333 CB 1.530 7 residues pruned to eliminate duplicates Z: 10 7.778 1.842 0.135 0.389 1.000 0.444 CB 1.396 12 residues pruned to eliminate duplicates Z: 7 5.245 1.940 0.260 0.505 0.667 0.333 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 4.694 2.044 0.146 0.364 0.667 0.000 N 1.421 7 residues pruned to eliminate duplicates Z: 6 6.247 2.135 0.221 0.486 0.600 0.200 CB 1.810 6 residues pruned to eliminate duplicates Z: 8 4.677 1.945 0.290 0.179 0.857 0.429 CA 1.210 Z: 9 11.779 2.038 0.541 0.582 1.000 0.625 CB 1.226 15 residues pruned to eliminate duplicates Z: 8 12.385 1.928 0.520 0.739 1.000 0.286 CB 1.289 8 residues pruned to eliminate duplicates Z: 9 9.369 2.060 0.380 0.561 1.000 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 13 10.903 2.024 0.472 0.434 0.917 0.417 CB 1.234 13 residues pruned to eliminate duplicates Z: 9 7.929 1.842 0.339 0.552 0.875 0.625 N 1.235 8 residues pruned to eliminate duplicates Z: 7 6.648 1.893 0.341 0.558 0.833 0.667 N 1.213 7 residues pruned to eliminate duplicates Z: 6 7.771 2.022 0.406 0.569 1.000 0.600 N 1.143 11 residues pruned to eliminate duplicates Z: 8 13.413 2.020 0.684 0.589 1.000 0.286 N 1.368 8 residues pruned to eliminate duplicates Z: 7 7.906 2.006 0.767 0.502 0.667 0.000 CA 1.363 7 residues pruned to eliminate duplicates Z: 12 26.311 2.256 0.789 0.642 0.909 0.636 N 1.893 12 residues pruned to eliminate duplicates Z: 10 9.887 2.147 0.679 0.347 0.667 0.111 N 1.619 Z: 11 31.187 2.395 0.827 0.745 0.900 0.600 N 2.012 21 residues pruned to eliminate duplicates Z: 10 17.735 2.385 0.674 0.689 0.667 0.556 N 1.869 10 residues pruned to eliminate duplicates Z: 13 27.200 2.255 0.727 0.645 0.917 0.500 N 1.921 13 residues pruned to eliminate duplicates Z: 13 28.829 2.238 0.853 0.641 1.000 0.500 CB 1.759 13 residues pruned to eliminate duplicates Z: 9 10.160 2.211 0.581 0.429 0.875 0.250 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 7.775 2.068 0.432 0.397 0.857 0.571 CB 1.290 8 residues pruned to eliminate duplicates Z: 7 8.310 1.899 0.674 0.646 0.667 0.500 CB 1.397 7 residues pruned to eliminate duplicates Z: 7 13.695 2.789 0.324 0.664 0.833 0.500 CB 1.561 7 residues pruned to eliminate duplicates Z: 8 10.128 2.785 0.254 0.650 0.857 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 11 22.874 2.653 0.703 0.684 0.800 0.700 CB 1.690 11 residues pruned to eliminate duplicates Z: 22 13.879 2.054 0.338 0.476 0.810 0.429 CB 1.394 22 residues pruned to eliminate duplicates Z: 13 27.092 2.465 0.738 0.682 0.917 0.583 CB 1.685 14 residues pruned to eliminate duplicates Z: 11 21.657 2.636 0.611 0.746 0.800 0.500 CB 1.619 11 residues pruned to eliminate duplicates Z: 13 21.334 2.471 0.733 0.638 0.833 0.500 CB 1.517 12 residues pruned to eliminate duplicates Z: 12 24.472 2.548 0.776 0.655 0.818 0.455 CB 1.726 13 residues pruned to eliminate duplicates Z: 8 8.903 1.659 1.146 0.800 0.714 0.571 CA 1.018 8 residues pruned to eliminate duplicates Z: 11 4.829 1.814 0.501 0.341 0.600 0.300 CB 1.111 Z: 9 13.242 2.316 0.217 0.715 0.875 0.375 CB 1.562 11 residues pruned to eliminate duplicates Z: 12 16.946 2.263 0.596 0.608 0.818 0.545 CB 1.560 12 residues pruned to eliminate duplicates Z: 9 15.095 2.420 0.246 0.665 0.875 0.375 CB 1.737 9 residues pruned to eliminate duplicates Z: 12 11.032 2.295 0.388 0.494 0.818 0.364 CB 1.284 10 residues pruned to eliminate duplicates Z: 7 11.987 2.357 0.357 0.672 0.833 0.667 CB 1.566 7 residues pruned to eliminate duplicates Z: 16 13.388 2.235 0.458 0.387 0.800 0.467 CB 1.495 15 residues pruned to eliminate duplicates Z: 8 10.242 2.447 0.135 0.596 0.857 0.714 CB 1.485 8 residues pruned to eliminate duplicates Z: 16 11.618 2.252 0.242 0.401 0.733 0.533 CB 1.623 16 residues pruned to eliminate duplicates Z: 8 2.768 1.964 0.229 0.291 0.571 0.286 CB 0.959 8 residues pruned to eliminate duplicates Z: 16 9.168 2.157 0.347 0.369 0.733 0.200 CB 1.279 15 residues pruned to eliminate duplicates Z: 7 3.656 1.354 0.383 0.394 0.833 0.333 CA 1.070 7 residues pruned to eliminate duplicates Z: 9 8.854 1.973 0.445 0.342 0.875 0.125 CB 1.491 10 residues pruned to eliminate duplicates Z: 11 8.398 2.030 0.378 0.558 0.600 0.400 CB 1.497 Z: 9 12.279 2.028 0.254 0.580 1.000 0.750 CB 1.580 10 residues pruned to eliminate duplicates Z: 8 13.464 2.041 0.597 0.708 1.000 0.857 CB 1.292 8 residues pruned to eliminate duplicates Z: 10 11.488 1.890 0.579 0.583 0.889 0.556 CA 1.332 11 residues pruned to eliminate duplicates Z: 9 15.575 2.206 0.497 0.619 0.875 0.500 CB 1.705 8 residues pruned to eliminate duplicates Z: 8 13.224 2.163 0.430 0.595 1.000 0.429 CB 1.475 8 residues pruned to eliminate duplicates Z: 14 12.855 2.157 0.295 0.539 0.769 0.538 CB 1.596 24 residues pruned to eliminate duplicates Z: 16 8.067 2.071 0.156 0.348 0.733 0.267 CB 1.399 16 residues pruned to eliminate duplicates Z: 15 11.516 2.144 0.319 0.477 0.786 0.357 CB 1.418 15 residues pruned to eliminate duplicates Z: 18 11.759 2.172 0.209 0.520 0.765 0.412 CB 1.392 18 residues pruned to eliminate duplicates Z: 6 8.036 2.139 0.697 0.364 0.800 0.600 CA 1.433 6 residues pruned to eliminate duplicates Z: 6 6.622 2.024 0.334 0.290 1.000 0.600 CA 1.388 6 residues pruned to eliminate duplicates Z: 17 12.365 1.937 0.559 0.490 0.750 0.438 CB 1.379 15 residues pruned to eliminate duplicates Z: 11 19.692 1.990 0.800 0.672 1.000 0.400 CB 1.483 11 residues pruned to eliminate duplicates Z: 14 18.680 2.128 0.476 0.625 0.923 0.462 CB 1.589 15 residues pruned to eliminate duplicates Z: 10 20.886 1.970 1.067 0.754 0.889 0.556 N 1.533 10 residues pruned to eliminate duplicates Z: 10 18.137 1.952 0.883 0.732 0.889 0.556 N 1.502 10 residues pruned to eliminate duplicates Z: 16 17.866 1.998 0.692 0.639 0.867 0.400 CB 1.383 16 residues pruned to eliminate duplicates Z: 12 13.938 2.132 0.584 0.619 0.818 0.545 CB 1.359 12 residues pruned to eliminate duplicates Z: 16 18.458 2.135 0.600 0.610 0.867 0.400 CB 1.451 16 residues pruned to eliminate duplicates Z: 9 16.439 2.113 0.698 0.776 0.875 0.750 CB 1.452 10 residues pruned to eliminate duplicates Z: 9 20.678 2.139 0.713 0.811 1.000 0.750 CB 1.522 9 residues pruned to eliminate duplicates Z: 9 15.543 2.119 0.505 0.716 1.000 0.500 CB 1.417 9 residues pruned to eliminate duplicates Z: 10 13.427 2.041 0.855 0.611 1.000 0.556 CB 1.063 10 residues pruned to eliminate duplicates Z: 9 20.875 2.263 0.892 0.620 1.000 0.500 CB 1.539 9 residues pruned to eliminate duplicates Z: 8 11.142 2.140 0.444 0.621 0.857 0.429 CB 1.418 8 residues pruned to eliminate duplicates Z: 10 11.413 2.083 0.456 0.582 0.889 0.333 CB 1.304 10 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 24 E: 10 F: 12 G: 11 H: 12 I: 15 J: 16 K: 9 CC for partial structure against native data = 12.73 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 5 used as input for final density modification = 0.300, Contrast = 0.736, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.844, Connect. = 0.763 for dens.mod. cycle 2 = 0.301, Contrast = 0.868, Connect. = 0.782 for dens.mod. cycle 3 = 0.301, Contrast = 0.844, Connect. = 0.786 for dens.mod. cycle 4 = 0.301, Contrast = 0.827, Connect. = 0.789 for dens.mod. cycle 5 = 0.301, Contrast = 0.815, Connect. = 0.791 for dens.mod. cycle 6 = 0.301, Contrast = 0.805, Connect. = 0.793 for dens.mod. cycle 7 = 0.301, Contrast = 0.797, Connect. = 0.795 for dens.mod. cycle 8 = 0.301, Contrast = 0.790, Connect. = 0.797 for dens.mod. cycle 9 = 0.301, Contrast = 0.784, Connect. = 0.798 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.17 - 4.08 - 3.55 - 3.22 - 2.98 - 2.80 - 2.66 - 2.54 - 2.44 - 2.34 0.656 0.696 0.696 0.590 0.461 0.342 0.313 0.321 0.289 0.274 0.793 0.821 0.832 0.704 0.542 0.383 0.345 0.349 0.317 0.308 N 3479 3462 3506 3455 3550 3487 3406 3516 3447 3364 Estimated mean FOM = 0.465 Pseudo-free CC = 52.40 % Best trace (cycle 5 with CC 17.66%) was saved as ./2o5r-2.3-parrot-noncs/2o5r-2.3-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 48.2 - FFTs and peak-searches 102.1 - Sphere of influence 2.5 - Rest of density modification 0.0 - Alpha-helix search 4705.0 - Tripeptide search 9082.2 - Chain tracing 0.0 - NCS analysis 114.5 - B-value refinement for trace 1.6 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:30:42 Total time: 14057.08 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 236.02 Used memory is bytes: 89235688