null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:26:31 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: ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.ins Phases from ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.phi Native data from ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.hkl Listing output to ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.lst Phases output to ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.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 Allowed origin shift code: 11 19188 Reflections read from file ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.phi 19188 Reflections read from file ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.hkl 19188 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000159h^2 -0.000159k^2 +0.000018l^2 +0.000000kl +0.000000hl -0.000159hk 31 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 64 x 64 x 86 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.470 ** -f missing ?? ** = 0.300, Contrast = 0.153, Connect. = 0.594 for dens.mod. cycle 1 = 0.300, Contrast = 0.218, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.368, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.438, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.484, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.513, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.537, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1377 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 221 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 6.765 1.461 0.444 0.427 1.000 0.545 CB 1.043 B: 7 6.390 1.634 0.449 0.659 0.833 0.667 CA 1.141 C: 7 4.079 1.640 -0.225 0.646 1.000 0.667 CB 1.144 D: 11 11.526 1.774 0.461 0.593 0.900 0.700 CB 1.430 19 residues pruned to eliminate duplicates E: 13 7.704 1.654 0.180 0.426 0.917 0.417 CB 1.342 F: 6 3.911 1.796 0.236 0.580 0.600 0.600 CA 1.216 G: 12 12.530 1.764 0.539 0.710 1.000 0.818 CB 1.150 11 residues pruned to eliminate duplicates H: 6 6.565 1.699 0.295 0.685 0.800 0.800 CA 1.407 I: 9 3.304 1.434 0.540 0.316 0.750 0.500 CB 0.864 J: 18 7.943 1.503 0.482 0.448 0.882 0.353 CB 1.034 K: 12 7.018 1.698 0.328 0.543 0.818 0.727 CB 1.100 12 residues pruned to eliminate duplicates L: 8 4.667 1.694 0.417 0.406 0.857 0.571 CB 0.947 M: 10 3.937 1.375 0.796 0.222 0.778 0.222 CB 0.946 3 residues pruned to eliminate duplicates N: 11 5.261 1.626 0.422 0.455 0.900 0.600 CB 0.837 O: 6 4.186 1.327 0.507 0.579 0.800 0.600 N 1.085 P: 8 4.782 1.430 0.609 0.387 0.857 0.571 O 1.033 Q: 7 4.506 1.608 0.379 0.525 1.000 0.667 CB 0.809 7 residues pruned to eliminate duplicates 6 0.457 1.104 0.642 0.279 0.600 0.600 CB 0.241 ? R: 17 10.251 1.605 0.495 0.485 0.875 0.500 CA 1.240 14 residues pruned to eliminate duplicates S: 7 6.014 1.599 0.560 0.743 1.000 0.833 CB 0.792 7 residues pruned to eliminate duplicates T: 12 14.967 1.624 0.807 0.932 1.000 0.909 CB 1.074 U: 8 11.270 1.773 0.755 0.494 1.000 0.571 CB 1.377 V: 13 9.235 1.692 0.529 0.506 0.833 0.417 CB 1.230 12 residues pruned to eliminate duplicates W: 13 5.993 1.522 0.642 0.456 0.833 0.667 CB 0.868 11 residues pruned to eliminate duplicates X: 23 18.268 1.697 0.686 0.910 1.000 0.773 CB 0.966 12 residues pruned to eliminate duplicates Y: 10 9.532 1.635 0.478 0.613 1.000 0.778 O 1.181 8 residues pruned to eliminate duplicates Z: 9 4.047 1.223 0.677 0.500 0.875 0.500 N 0.798 Z: 9 5.315 1.585 0.437 0.453 0.750 0.375 CA 1.155 Z: 6 9.321 1.757 0.507 0.711 1.000 1.000 CB 1.300 7 residues pruned to eliminate duplicates Z: 12 11.216 1.598 0.608 0.925 1.000 0.455 CB 0.924 12 residues pruned to eliminate duplicates Z: 7 3.552 1.641 0.160 0.386 0.833 0.833 C 1.032 Z: 15 10.983 1.665 0.647 0.895 1.000 0.786 CB 0.767 Z: 12 5.108 1.685 0.443 0.815 0.909 0.818 CB 0.530 12 residues pruned to eliminate duplicates Z: 7 4.900 1.501 0.622 0.546 0.833 0.833 CB 0.943 8 residues pruned to eliminate duplicates Z: 12 7.547 1.693 0.717 0.377 0.818 0.273 CA 1.090 12 residues pruned to eliminate duplicates Z: 9 4.359 1.584 -0.070 0.594 0.875 0.625 CB 1.092 8 residues pruned to eliminate duplicates Z: 8 9.297 1.638 0.548 0.666 0.857 0.714 CB 1.386 8 residues pruned to eliminate duplicates Z: 10 8.154 1.720 0.313 0.842 1.000 0.778 CB 0.897 10 residues pruned to eliminate duplicates Z: 10 3.129 1.589 -0.090 0.873 1.000 0.889 CB 0.525 10 residues pruned to eliminate duplicates Z: 8 3.542 1.523 0.113 0.404 0.857 0.429 N 1.020 7 residues pruned to eliminate duplicates Z: 14 14.708 1.733 0.860 0.864 0.923 0.615 CB 1.005 14 residues pruned to eliminate duplicates Z: 12 7.612 1.512 0.632 0.414 0.818 0.364 CB 1.244 12 residues pruned to eliminate duplicates Z: 13 9.578 1.674 0.484 0.566 0.917 0.750 CB 1.139 13 residues pruned to eliminate duplicates Z: 14 8.110 1.607 0.788 0.869 0.923 0.538 CB 0.620 8 residues pruned to eliminate duplicates Z: 9 3.116 1.245 0.335 0.433 0.875 0.500 CB 0.813 Z: 8 7.160 1.638 0.850 0.910 1.000 0.286 CB 0.633 7 residues pruned to eliminate duplicates Z: 12 6.840 1.584 0.491 0.537 0.909 0.727 CB 0.926 11 residues pruned to eliminate duplicates Z: 7 2.191 1.408 0.533 0.381 0.833 0.833 CB 0.565 8 residues pruned to eliminate duplicates Z: 10 9.469 1.543 0.624 0.551 0.889 0.667 CB 1.348 6 residues pruned to eliminate duplicates Z: 8 3.168 1.484 0.093 0.510 1.000 0.429 CB 0.731 8 residues pruned to eliminate duplicates Z: 13 6.328 1.713 0.235 0.466 0.750 0.500 CB 1.192 13 residues pruned to eliminate duplicates Z: 7 5.976 1.833 0.685 0.864 1.000 0.667 CB 0.579 7 residues pruned to eliminate duplicates Z: 6 2.241 1.378 0.568 0.332 0.800 0.400 CB 0.697 Z: 12 8.174 1.474 0.532 0.789 0.909 0.636 CB 0.931 12 residues pruned to eliminate duplicates Z: 9 6.884 1.613 0.179 0.630 1.000 0.750 CB 1.133 10 residues pruned to eliminate duplicates Z: 6 2.901 1.411 -0.065 0.621 0.800 0.600 C 1.096 Z: 7 4.570 1.389 0.850 0.388 0.833 0.500 C 0.981 7 residues pruned to eliminate duplicates Z: 14 9.644 1.573 0.714 0.894 1.000 0.923 CB 0.711 14 residues pruned to eliminate duplicates Z: 12 13.908 1.760 0.425 0.650 1.000 0.909 CA 1.454 12 residues pruned to eliminate duplicates Z: 7 2.737 1.191 0.637 0.273 1.000 0.833 C 0.742 Z: 8 6.319 1.586 0.453 0.558 0.857 0.857 CB 1.143 8 residues pruned to eliminate duplicates Z: 16 5.513 1.556 0.404 0.296 0.733 0.400 CB 1.116 23 residues pruned to eliminate duplicates Z: 6 2.331 1.520 0.078 0.627 0.800 0.800 CB 0.706 Z: 7 2.939 1.350 0.130 0.405 0.833 0.333 N 1.043 8 residues pruned to eliminate duplicates Z: 24 14.636 1.619 0.781 0.878 0.957 0.652 CB 0.803 22 residues pruned to eliminate duplicates Z: 6 2.827 1.334 0.280 0.448 0.800 0.800 CA 0.976 Z: 6 4.898 1.610 0.416 0.880 1.000 1.000 CB 0.696 6 residues pruned to eliminate duplicates Z: 12 10.355 1.789 0.489 0.527 0.818 0.273 CB 1.395 Z: 8 3.166 1.439 0.069 0.410 0.857 0.714 CA 0.998 8 residues pruned to eliminate duplicates Z: 6 3.248 1.099 1.006 0.703 1.000 0.400 CB 0.548 Z: 12 8.625 1.665 0.694 0.545 0.818 0.636 CB 1.079 12 residues pruned to eliminate duplicates Z: 7 7.814 1.818 0.328 0.829 0.833 0.833 CA 1.193 7 residues pruned to eliminate duplicates Z: 8 3.238 1.298 0.423 0.410 0.857 0.571 CA 0.850 Z: 6 2.650 1.518 0.218 0.481 0.800 0.800 N 0.816 6 residues pruned to eliminate duplicates Z: 6 2.993 1.630 0.212 0.285 0.800 0.200 CA 1.079 6 residues pruned to eliminate duplicates Z: 9 8.250 1.610 0.646 0.842 0.875 0.500 CA 0.937 9 residues pruned to eliminate duplicates Z: 10 6.375 1.612 0.256 0.471 0.889 0.556 C 1.216 8 residues pruned to eliminate duplicates Z: 7 2.607 1.559 0.012 0.447 0.833 0.500 CB 0.854 Z: 12 10.189 1.723 0.659 0.879 1.000 0.727 CB 0.779 12 residues pruned to eliminate duplicates Z: 7 2.973 1.338 0.472 0.845 1.000 0.500 CB 0.459 Z: 9 7.325 1.449 0.467 0.776 1.000 0.625 CB 0.955 9 residues pruned to eliminate duplicates Z: 12 8.737 1.548 1.000 0.311 0.909 0.818 C 1.153 11 residues pruned to eliminate duplicates Z: 7 6.719 1.393 0.676 0.880 1.000 1.000 N 0.852 7 residues pruned to eliminate duplicates Z: 9 5.974 1.652 0.280 0.454 0.875 0.500 CA 1.197 9 residues pruned to eliminate duplicates Z: 12 7.851 1.720 0.263 0.476 0.909 0.636 CB 1.228 12 residues pruned to eliminate duplicates Z: 11 7.017 1.649 0.488 0.487 0.900 0.700 CB 1.018 11 residues pruned to eliminate duplicates Z: 6 3.335 1.460 0.021 0.682 1.000 0.800 CB 0.846 151 residues left after pruning, divided into chains as follows: A: 8 B: 23 C: 14 D: 15 E: 12 F: 30 G: 12 H: 6 I: 24 J: 7 CC for partial structure against native data = 16.77 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.504, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.551, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.665, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.692, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.699, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.705, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.714, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.717, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1411 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 223 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 17.190 2.093 0.235 0.598 1.000 0.769 CA 1.680 B: 12 13.983 2.258 0.149 0.567 0.818 0.818 CA 1.860 13 residues pruned to eliminate duplicates C: 31 21.099 2.152 0.400 0.415 0.867 0.500 CA 1.612 D: 25 31.988 2.162 0.732 0.932 0.958 0.542 CB 1.270 E: 15 12.961 2.063 0.456 0.550 0.786 0.571 CA 1.398 F: 13 15.707 2.187 0.170 0.558 0.917 0.833 CA 1.828 13 residues pruned to eliminate duplicates G: 16 13.957 1.984 0.301 0.498 0.933 0.600 CB 1.500 H: 14 13.277 2.050 0.285 0.491 0.923 0.615 CA 1.527 15 residues pruned to eliminate duplicates I: 14 9.509 2.033 0.320 0.431 0.769 0.462 CA 1.373 J: 31 18.727 2.026 0.527 0.358 0.800 0.500 CB 1.610 31 residues pruned to eliminate duplicates K: 13 9.410 1.949 0.369 0.391 0.833 0.500 CB 1.371 13 residues pruned to eliminate duplicates L: 14 16.676 2.063 0.483 0.877 1.000 0.846 CA 1.098 M: 25 28.531 2.144 0.526 0.913 0.958 0.625 CB 1.315 25 residues pruned to eliminate duplicates N: 25 27.714 2.117 0.573 0.908 0.958 0.667 CA 1.259 25 residues pruned to eliminate duplicates O: 14 21.219 2.089 0.368 0.659 1.000 0.846 CB 1.776 13 residues pruned to eliminate duplicates P: 20 11.419 1.905 0.125 0.404 0.895 0.684 CA 1.510 20 residues pruned to eliminate duplicates Q: 6 5.293 1.933 0.060 0.482 0.800 0.600 CA 1.471 R: 16 15.748 2.195 0.471 0.413 0.933 0.533 CA 1.478 16 residues pruned to eliminate duplicates S: 26 17.312 1.969 0.129 0.860 1.000 0.800 CA 1.145 14 residues pruned to eliminate duplicates T: 14 21.940 2.105 0.700 0.908 1.000 0.538 CA 1.208 14 residues pruned to eliminate duplicates U: 11 4.776 1.862 0.426 0.307 0.600 0.400 CA 1.175 11 residues pruned to eliminate duplicates V: 16 13.903 2.087 0.353 0.557 0.933 0.733 CA 1.288 16 residues pruned to eliminate duplicates W: 9 9.858 2.122 0.657 0.392 0.875 0.500 CA 1.270 X: 14 10.751 1.880 0.552 0.385 0.923 0.462 CB 1.251 13 residues pruned to eliminate duplicates Y: 9 4.692 1.867 -0.377 0.793 1.000 1.000 CB 1.103 Z: 25 27.957 2.089 0.502 0.931 1.000 0.792 CA 1.271 26 residues pruned to eliminate duplicates Z: 11 8.727 1.989 0.548 0.362 0.800 0.500 CB 1.300 11 residues pruned to eliminate duplicates Z: 13 11.076 1.977 0.324 0.517 0.917 0.750 CA 1.311 12 residues pruned to eliminate duplicates Z: 6 8.084 2.221 0.120 0.578 0.800 0.600 CB 1.685 6 residues pruned to eliminate duplicates Z: 25 25.193 2.144 0.370 0.905 0.958 0.708 CA 1.300 25 residues pruned to eliminate duplicates Z: 12 21.182 2.271 0.277 0.713 1.000 0.818 CA 1.815 13 residues pruned to eliminate duplicates Z: 16 19.957 2.122 0.463 0.553 1.000 0.600 CB 1.575 15 residues pruned to eliminate duplicates Z: 18 16.878 1.952 0.479 0.546 0.941 0.529 CA 1.441 18 residues pruned to eliminate duplicates Z: 15 13.847 2.068 0.320 0.452 0.929 0.714 CA 1.533 15 residues pruned to eliminate duplicates Z: 10 10.571 2.087 0.353 0.536 0.778 0.556 CB 1.549 10 residues pruned to eliminate duplicates Z: 9 6.422 1.859 -0.175 0.592 1.000 0.500 C 1.356 Z: 12 14.531 2.213 0.380 0.610 0.818 0.364 CA 1.580 12 residues pruned to eliminate duplicates Z: 23 16.687 1.888 0.522 0.543 0.909 0.727 CA 1.306 23 residues pruned to eliminate duplicates Z: 8 4.397 1.694 0.448 0.439 0.857 0.714 CB 0.842 8 residues pruned to eliminate duplicates Z: 6 4.097 1.518 0.060 0.616 1.000 0.400 CB 1.020 6 residues pruned to eliminate duplicates Z: 15 15.220 2.060 0.552 0.888 0.929 0.429 CB 0.987 15 residues pruned to eliminate duplicates Z: 27 27.828 2.005 0.704 0.858 1.000 0.769 CB 1.177 25 residues pruned to eliminate duplicates Z: 24 32.065 2.164 0.712 0.906 0.913 0.435 CB 1.406 26 residues pruned to eliminate duplicates Z: 17 25.823 2.269 0.566 0.912 1.000 0.688 CA 1.287 18 residues pruned to eliminate duplicates Z: 25 32.200 2.134 0.768 0.917 0.958 0.625 CA 1.282 25 residues pruned to eliminate duplicates Z: 21 16.053 1.977 0.500 0.482 0.950 0.750 CA 1.298 21 residues pruned to eliminate duplicates Z: 17 13.969 2.020 0.476 0.477 0.875 0.688 CB 1.370 17 residues pruned to eliminate duplicates Z: 6 10.485 2.085 0.296 0.798 1.000 0.600 N 1.337 Z: 17 13.459 1.905 0.325 0.486 0.875 0.750 CB 1.544 17 residues pruned to eliminate duplicates Z: 8 13.551 1.942 0.468 0.722 1.000 1.000 CB 1.470 8 residues pruned to eliminate duplicates Z: 26 31.409 2.047 0.787 0.883 0.920 0.560 CB 1.350 25 residues pruned to eliminate duplicates Z: 25 30.878 2.084 0.662 0.900 0.958 0.750 CB 1.356 26 residues pruned to eliminate duplicates Z: 13 19.074 1.988 0.496 0.653 1.000 0.750 CA 1.607 13 residues pruned to eliminate duplicates Z: 12 8.446 1.947 -0.198 0.682 1.000 0.909 CB 1.379 8 residues pruned to eliminate duplicates Z: 18 11.903 1.937 0.429 0.452 0.824 0.412 CA 1.330 18 residues pruned to eliminate duplicates Z: 8 8.797 1.853 0.895 0.462 0.857 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 23 25.202 2.076 0.590 0.895 0.864 0.500 CB 1.351 23 residues pruned to eliminate duplicates Z: 7 5.802 2.013 0.096 0.790 0.667 0.500 CA 1.248 6 residues pruned to eliminate duplicates Z: 22 18.201 2.086 0.168 0.918 1.000 0.857 CA 1.150 22 residues pruned to eliminate duplicates Z: 8 10.805 1.963 0.143 0.861 1.000 0.429 N 1.338 7 residues pruned to eliminate duplicates Z: 16 12.190 2.094 0.330 0.400 0.800 0.400 CA 1.570 16 residues pruned to eliminate duplicates Z: 8 10.662 2.087 0.372 0.680 0.857 0.714 CA 1.391 8 residues pruned to eliminate duplicates Z: 8 7.317 1.852 -0.113 0.807 0.857 0.857 CB 1.502 8 residues pruned to eliminate duplicates Z: 6 7.695 1.904 0.672 0.866 1.000 1.000 CB 0.791 Z: 25 33.689 2.109 0.894 0.913 0.917 0.458 CB 1.329 25 residues pruned to eliminate duplicates Z: 25 22.152 2.064 0.278 0.917 1.000 0.917 CA 1.209 25 residues pruned to eliminate duplicates Z: 25 34.465 2.060 0.821 0.861 1.000 0.500 CB 1.378 25 residues pruned to eliminate duplicates Z: 13 18.175 2.097 0.234 0.679 1.000 0.750 CA 1.719 14 residues pruned to eliminate duplicates Z: 8 8.321 1.884 0.251 0.624 0.857 0.714 N 1.385 8 residues pruned to eliminate duplicates Z: 24 29.098 2.148 0.624 0.909 1.000 0.652 CB 1.235 24 residues pruned to eliminate duplicates Z: 13 19.288 2.251 0.479 0.890 1.000 0.833 CA 1.204 13 residues pruned to eliminate duplicates Z: 24 27.638 2.119 0.557 0.933 1.000 0.783 CA 1.219 24 residues pruned to eliminate duplicates Z: 13 14.405 2.142 0.304 0.550 1.000 0.583 CA 1.419 15 residues pruned to eliminate duplicates Z: 16 14.989 2.013 0.403 0.563 0.867 0.600 CA 1.487 16 residues pruned to eliminate duplicates Z: 13 14.050 2.046 0.480 0.612 0.833 0.667 CB 1.445 13 residues pruned to eliminate duplicates Z: 25 31.850 2.106 0.559 0.913 1.000 0.875 CA 1.402 25 residues pruned to eliminate duplicates Z: 11 8.630 1.901 0.094 0.544 0.900 0.600 CB 1.396 8 residues pruned to eliminate duplicates Z: 28 15.402 1.815 0.443 0.425 0.889 0.519 CB 1.376 21 residues pruned to eliminate duplicates Z: 6 8.147 1.816 0.460 0.607 1.000 1.000 CA 1.242 6 residues pruned to eliminate duplicates Z: 25 27.008 2.018 0.864 0.905 0.917 0.458 CB 1.138 25 residues pruned to eliminate duplicates Z: 13 11.236 2.062 0.199 0.613 0.917 0.667 CB 1.286 12 residues pruned to eliminate duplicates Z: 10 7.458 1.879 0.126 0.593 0.778 0.667 CA 1.382 9 residues pruned to eliminate duplicates Z: 25 31.800 2.174 0.701 0.915 0.958 0.667 CB 1.295 25 residues pruned to eliminate duplicates Z: 25 25.827 2.018 0.714 0.888 0.917 0.625 CA 1.198 25 residues pruned to eliminate duplicates Z: 14 14.251 2.121 0.469 0.472 0.846 0.538 CA 1.544 14 residues pruned to eliminate duplicates Z: 12 13.993 2.272 0.410 0.581 0.818 0.455 CA 1.489 13 residues pruned to eliminate duplicates Z: 14 10.850 1.952 0.207 0.502 0.769 0.538 N 1.656 13 residues pruned to eliminate duplicates Z: 12 7.003 1.945 0.228 0.449 0.818 0.727 CA 1.138 12 residues pruned to eliminate duplicates Z: 7 9.150 1.988 0.649 0.487 0.667 0.667 C 1.733 7 residues pruned to eliminate duplicates Z: 24 26.146 2.176 0.477 0.919 0.957 0.652 CB 1.250 24 residues pruned to eliminate duplicates Z: 12 7.508 1.767 -0.151 0.741 0.909 0.818 C 1.338 12 residues pruned to eliminate duplicates Z: 6 5.144 1.639 -0.175 0.776 1.000 0.800 CB 1.333 Z: 22 13.512 1.723 0.555 0.470 0.905 0.571 CB 1.254 16 residues pruned to eliminate duplicates Z: 8 6.759 1.587 0.232 0.759 1.000 0.286 CB 1.038 Z: 6 5.359 1.911 0.194 0.697 0.800 0.600 CB 1.097 6 residues pruned to eliminate duplicates Z: 21 22.274 2.145 0.385 0.900 1.000 0.800 CA 1.197 21 residues pruned to eliminate duplicates Z: 11 3.735 1.600 -0.088 0.386 1.000 0.600 CB 0.914 Z: 16 13.864 2.086 0.486 0.535 0.867 0.667 CA 1.287 23 residues pruned to eliminate duplicates 6 1.995 1.349 0.221 0.295 0.600 0.400 CA 1.136 ? Z: 25 25.994 2.119 0.453 0.912 0.958 0.708 CB 1.274 25 residues pruned to eliminate duplicates Z: 9 11.287 2.008 0.538 0.523 0.875 0.625 CA 1.443 9 residues pruned to eliminate duplicates Z: 18 25.648 2.179 0.541 0.932 1.000 0.824 CB 1.293 18 residues pruned to eliminate duplicates Z: 17 14.741 1.960 0.384 0.608 0.812 0.625 CB 1.508 17 residues pruned to eliminate duplicates Z: 21 30.104 1.968 1.039 0.942 0.900 0.300 CB 1.292 21 residues pruned to eliminate duplicates Z: 26 24.036 1.963 0.372 0.906 1.000 0.880 CA 1.269 26 residues pruned to eliminate duplicates Z: 25 24.019 2.103 0.421 0.917 0.917 0.542 CB 1.263 25 residues pruned to eliminate duplicates Z: 11 13.774 1.963 0.353 0.647 0.900 0.600 CA 1.589 11 residues pruned to eliminate duplicates Z: 14 10.243 2.063 0.255 0.411 0.923 0.462 CA 1.306 14 residues pruned to eliminate duplicates Z: 9 12.564 2.009 0.130 0.835 1.000 0.875 CA 1.466 9 residues pruned to eliminate duplicates Z: 14 14.668 1.960 0.305 0.856 0.923 0.692 CA 1.271 14 residues pruned to eliminate duplicates Z: 16 6.954 1.803 0.320 0.357 0.667 0.467 CA 1.321 16 residues pruned to eliminate duplicates Z: 22 27.605 2.196 0.519 0.939 1.000 0.619 CB 1.255 22 residues pruned to eliminate duplicates Z: 16 14.253 2.037 0.475 0.459 0.867 0.533 CB 1.473 16 residues pruned to eliminate duplicates Z: 15 18.078 1.884 0.612 0.769 0.929 0.286 CB 1.350 15 residues pruned to eliminate duplicates Z: 15 13.264 2.150 0.133 0.480 0.929 0.643 CB 1.600 15 residues pruned to eliminate duplicates Z: 8 7.564 1.828 0.462 0.699 0.857 0.714 CA 1.041 7 residues pruned to eliminate duplicates Z: 19 12.574 1.820 0.380 0.500 0.889 0.611 CA 1.327 19 residues pruned to eliminate duplicates Z: 20 27.140 1.976 0.604 0.878 1.000 0.579 CB 1.426 20 residues pruned to eliminate duplicates Z: 12 11.386 2.264 0.458 0.510 0.727 0.364 CA 1.416 12 residues pruned to eliminate duplicates Z: 7 2.960 1.575 0.011 0.361 1.000 0.667 CB 0.882 Z: 24 34.625 2.137 0.792 0.926 1.000 0.652 CA 1.322 24 residues pruned to eliminate duplicates Z: 10 14.925 2.157 0.686 0.895 0.889 0.444 CB 1.103 10 residues pruned to eliminate duplicates Z: 12 8.729 1.961 0.188 0.476 0.818 0.455 CA 1.415 12 residues pruned to eliminate duplicates Z: 25 24.076 2.097 0.399 0.896 1.000 0.625 CA 1.200 25 residues pruned to eliminate duplicates Z: 25 27.867 2.033 0.810 0.904 0.958 0.250 CB 1.150 25 residues pruned to eliminate duplicates Z: 25 34.619 2.087 0.735 0.924 1.000 0.667 CB 1.371 25 residues pruned to eliminate duplicates Z: 10 18.541 2.115 0.740 0.902 1.000 0.889 CB 1.198 12 residues pruned to eliminate duplicates Z: 6 3.445 1.889 -0.189 0.610 1.000 0.600 CB 0.907 6 residues pruned to eliminate duplicates Z: 8 11.390 1.916 0.414 0.676 1.000 0.714 CA 1.351 8 residues pruned to eliminate duplicates Z: 7 4.200 1.548 -0.108 0.672 0.833 0.833 CB 1.271 7 residues pruned to eliminate duplicates Z: 6 3.355 1.640 0.587 0.320 1.000 0.400 CA 0.703 Z: 8 9.563 2.011 0.469 0.577 0.857 0.714 CA 1.325 9 residues pruned to eliminate duplicates Z: 11 11.458 1.892 0.493 0.607 0.900 0.800 CB 1.288 11 residues pruned to eliminate duplicates Z: 11 18.255 2.344 0.517 0.805 0.900 0.500 CB 1.382 11 residues pruned to eliminate duplicates Z: 13 8.376 2.058 0.265 0.457 0.750 0.500 CA 1.294 13 residues pruned to eliminate duplicates Z: 6 5.953 1.585 0.625 0.472 0.800 0.600 CB 1.329 6 residues pruned to eliminate duplicates Z: 7 4.788 1.857 -0.302 0.821 1.000 0.833 C 1.142 7 residues pruned to eliminate duplicates Z: 9 5.816 1.795 0.130 0.744 0.750 0.625 CA 1.087 9 residues pruned to eliminate duplicates Z: 7 5.451 1.506 0.498 0.452 1.000 0.667 CB 1.036 Z: 7 11.433 1.922 0.353 0.838 1.000 0.833 CA 1.341 7 residues pruned to eliminate duplicates Z: 15 12.610 1.957 0.572 0.502 0.857 0.643 CB 1.276 15 residues pruned to eliminate duplicates Z: 8 6.547 1.682 0.537 0.717 1.000 0.857 CB 0.786 Z: 12 18.662 1.977 0.722 0.637 1.000 0.727 CB 1.454 13 residues pruned to eliminate duplicates Z: 12 13.562 2.017 0.284 0.609 0.909 0.727 CB 1.566 12 residues pruned to eliminate duplicates Z: 7 13.165 2.074 0.276 0.825 1.000 0.667 N 1.532 7 residues pruned to eliminate duplicates Z: 17 9.595 1.871 0.029 0.451 0.875 0.500 CB 1.497 23 residues pruned to eliminate duplicates Z: 16 13.823 1.917 0.308 0.561 0.867 0.667 CB 1.549 16 residues pruned to eliminate duplicates Z: 13 8.391 1.721 0.560 0.428 0.750 0.500 C 1.297 13 residues pruned to eliminate duplicates Z: 6 2.204 1.623 -0.071 0.711 1.000 0.800 C 0.540 Z: 13 13.135 1.854 0.727 0.655 0.833 0.583 CA 1.230 13 residues pruned to eliminate duplicates Z: 16 16.134 2.122 0.352 0.492 0.933 0.667 CA 1.568 16 residues pruned to eliminate duplicates Z: 8 8.926 1.891 0.387 0.610 0.857 0.571 CA 1.352 9 residues pruned to eliminate duplicates Z: 24 30.594 2.154 0.659 0.931 0.913 0.783 CA 1.366 24 residues pruned to eliminate duplicates Z: 13 15.771 2.022 0.351 0.612 1.000 0.667 N 1.498 13 residues pruned to eliminate duplicates Z: 9 17.881 1.932 0.720 0.901 1.000 0.250 CB 1.358 9 residues pruned to eliminate duplicates Z: 23 15.065 1.827 0.399 0.638 0.864 0.545 CB 1.279 23 residues pruned to eliminate duplicates Z: 14 17.237 2.022 0.286 0.676 0.923 0.923 CA 1.695 14 residues pruned to eliminate duplicates Z: 24 31.003 2.149 0.691 0.909 0.957 0.652 CB 1.320 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 11.153 2.227 0.519 0.393 0.857 0.429 CA 1.628 10 residues pruned to eliminate duplicates Z: 6 2.198 1.618 0.302 0.233 0.800 0.800 CA 0.796 6 residues pruned to eliminate duplicates Z: 9 10.749 2.211 0.555 0.414 0.750 0.625 CB 1.613 9 residues pruned to eliminate duplicates Z: 9 7.305 2.032 0.542 0.479 0.750 0.500 CA 1.122 7 residues pruned to eliminate duplicates Z: 6 4.420 1.708 0.856 0.509 0.600 0.400 N 1.030 Z: 14 11.671 1.937 0.275 0.870 1.000 0.846 CA 0.956 14 residues pruned to eliminate duplicates Z: 8 4.104 2.027 0.064 0.594 0.857 0.714 CA 0.767 8 residues pruned to eliminate duplicates Z: 24 26.996 2.194 0.360 0.868 1.000 0.913 CA 1.379 24 residues pruned to eliminate duplicates Z: 25 28.595 2.099 0.584 0.856 1.000 0.750 CA 1.295 25 residues pruned to eliminate duplicates Z: 12 22.014 2.330 0.711 0.827 1.000 0.727 CA 1.255 12 residues pruned to eliminate duplicates Z: 24 30.099 2.197 0.608 0.907 0.913 0.696 CA 1.383 24 residues pruned to eliminate duplicates Z: 25 22.316 2.097 0.558 0.822 0.958 0.833 CA 1.101 25 residues pruned to eliminate duplicates Z: 26 29.186 2.077 0.620 0.825 0.960 0.560 CA 1.364 26 residues pruned to eliminate duplicates Z: 25 29.485 2.111 0.663 0.843 1.000 0.667 CA 1.276 25 residues pruned to eliminate duplicates Z: 34 21.702 1.910 0.499 0.659 0.879 0.485 CB 1.295 34 residues pruned to eliminate duplicates Z: 25 25.011 2.143 0.439 0.862 0.958 0.792 CA 1.269 25 residues pruned to eliminate duplicates Z: 26 24.760 2.059 0.458 0.873 0.920 0.520 CA 1.306 26 residues pruned to eliminate duplicates Z: 25 25.353 2.118 0.394 0.843 0.958 0.875 CA 1.362 25 residues pruned to eliminate duplicates Z: 25 25.824 2.111 0.514 0.843 0.958 0.625 CA 1.282 25 residues pruned to eliminate duplicates Z: 20 30.105 2.080 0.906 0.859 1.000 0.474 CB 1.282 20 residues pruned to eliminate duplicates Z: 29 27.288 1.978 0.660 0.824 0.893 0.357 CB 1.329 29 residues pruned to eliminate duplicates Z: 25 35.974 2.063 0.972 0.867 0.958 0.333 CB 1.378 25 residues pruned to eliminate duplicates Z: 23 32.304 2.180 0.718 0.904 0.955 0.455 CA 1.373 23 residues pruned to eliminate duplicates Z: 28 31.262 1.997 0.866 0.810 1.000 0.259 CB 1.232 25 residues pruned to eliminate duplicates Z: 17 28.901 2.053 1.065 0.913 0.875 0.125 CB 1.378 17 residues pruned to eliminate duplicates Z: 20 10.745 1.743 0.301 0.420 0.895 0.421 CB 1.320 21 residues pruned to eliminate duplicates Z: 9 5.563 1.543 0.845 0.454 0.875 0.500 CA 0.827 9 residues pruned to eliminate duplicates Z: 16 12.931 2.044 0.264 0.552 0.933 0.467 CA 1.316 15 residues pruned to eliminate duplicates Z: 9 5.069 1.793 0.023 0.549 0.750 0.375 CA 1.242 9 residues pruned to eliminate duplicates Z: 14 15.924 2.149 0.363 0.583 0.923 0.462 CA 1.507 15 residues pruned to eliminate duplicates Z: 6 3.964 1.424 0.492 0.454 0.800 0.800 CB 1.093 Z: 6 2.934 1.714 0.124 0.255 1.000 0.400 CA 0.902 Z: 6 4.229 1.711 0.037 0.365 1.000 0.600 CA 1.233 Z: 6 3.702 1.735 0.210 0.378 0.800 0.600 CA 1.122 6 residues pruned to eliminate duplicates Z: 16 14.870 2.057 0.360 0.556 0.867 0.600 CB 1.500 16 residues pruned to eliminate duplicates Z: 18 19.000 1.946 0.371 0.578 1.000 0.588 CA 1.602 18 residues pruned to eliminate duplicates Z: 7 4.474 1.359 0.613 0.375 1.000 0.333 C 0.952 7 residues pruned to eliminate duplicates Z: 14 12.570 2.092 0.082 0.524 0.923 0.769 CA 1.629 14 residues pruned to eliminate duplicates Z: 18 13.689 1.964 0.213 0.485 0.882 0.765 CA 1.602 18 residues pruned to eliminate duplicates Z: 14 11.790 2.086 0.063 0.498 0.923 0.769 CA 1.600 14 residues pruned to eliminate duplicates Z: 13 18.196 2.222 0.275 0.646 0.917 0.833 CA 1.765 13 residues pruned to eliminate duplicates Z: 22 10.636 1.881 0.399 0.372 0.857 0.476 CA 1.179 22 residues pruned to eliminate duplicates Z: 24 13.472 2.127 0.328 0.355 0.783 0.391 CA 1.486 24 residues pruned to eliminate duplicates Z: 6 6.159 2.001 0.515 0.277 1.000 0.600 CA 1.170 8 residues pruned to eliminate duplicates Z: 7 4.470 1.494 0.638 0.378 0.833 0.667 CB 1.020 7 residues pruned to eliminate duplicates Z: 11 10.179 2.060 0.298 0.420 0.900 0.500 CB 1.454 11 residues pruned to eliminate duplicates Z: 13 11.218 2.122 0.211 0.441 0.833 0.500 CA 1.607 13 residues pruned to eliminate duplicates Z: 25 15.005 2.117 0.449 0.331 0.750 0.375 CA 1.603 25 residues pruned to eliminate duplicates Z: 22 19.648 2.024 0.524 0.490 0.952 0.714 CA 1.475 20 residues pruned to eliminate duplicates Z: 6 3.583 1.661 0.417 0.294 0.800 0.600 CA 1.072 6 residues pruned to eliminate duplicates Z: 17 11.866 2.088 0.368 0.515 0.750 0.625 CA 1.363 17 residues pruned to eliminate duplicates Z: 18 15.156 2.105 0.382 0.429 0.882 0.529 CA 1.540 18 residues pruned to eliminate duplicates Z: 28 15.089 2.065 0.310 0.386 0.741 0.444 CB 1.636 28 residues pruned to eliminate duplicates Z: 25 16.287 2.138 0.427 0.336 0.792 0.583 CA 1.645 25 residues pruned to eliminate duplicates Z: 16 10.465 2.103 0.389 0.271 0.800 0.400 CB 1.499 16 residues pruned to eliminate duplicates Z: 14 7.873 1.944 0.204 0.377 0.769 0.462 CB 1.383 14 residues pruned to eliminate duplicates Z: 12 6.868 2.059 0.140 0.308 0.727 0.455 CB 1.502 12 residues pruned to eliminate duplicates Z: 28 22.173 2.006 0.604 0.588 0.815 0.519 CB 1.496 28 residues pruned to eliminate duplicates Z: 12 10.099 1.930 0.308 0.510 0.909 0.636 CB 1.313 11 residues pruned to eliminate duplicates Z: 6 2.796 1.861 0.669 0.289 0.800 0.600 CA 0.638 Z: 6 7.238 1.637 0.764 0.328 1.000 0.600 C 1.353 12 residues pruned to eliminate duplicates Z: 12 7.828 2.018 0.286 0.442 0.636 0.545 CB 1.518 12 residues pruned to eliminate duplicates Z: 14 12.243 2.125 0.329 0.493 0.846 0.385 CA 1.431 13 residues pruned to eliminate duplicates Z: 6 3.334 1.697 0.333 0.464 0.800 0.200 CA 0.855 6 residues pruned to eliminate duplicates Z: 14 14.905 2.150 0.321 0.454 1.000 0.231 CA 1.526 15 residues pruned to eliminate duplicates Z: 9 8.171 1.616 0.393 0.540 0.875 0.500 C 1.411 9 residues pruned to eliminate duplicates Z: 7 7.214 1.815 0.274 0.702 0.833 0.500 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 5.722 1.898 0.115 0.652 0.667 0.333 CB 1.437 7 residues pruned to eliminate duplicates Z: 7 4.395 1.465 0.300 0.720 0.667 0.500 CB 1.159 6 residues pruned to eliminate duplicates Z: 25 30.269 2.138 0.708 0.899 1.000 0.667 CB 1.209 25 residues pruned to eliminate duplicates Z: 25 32.106 2.173 0.623 0.914 1.000 0.542 CA 1.314 25 residues pruned to eliminate duplicates Z: 23 26.194 2.137 0.508 0.876 1.000 0.591 CA 1.258 23 residues pruned to eliminate duplicates Z: 26 26.288 2.168 0.468 0.844 0.960 0.760 CB 1.281 26 residues pruned to eliminate duplicates Z: 24 28.131 2.225 0.526 0.899 0.957 0.826 CA 1.291 24 residues pruned to eliminate duplicates Z: 25 29.561 2.162 0.547 0.895 0.958 0.792 CA 1.350 25 residues pruned to eliminate duplicates Z: 26 27.410 2.059 0.667 0.849 1.000 0.640 CA 1.184 26 residues pruned to eliminate duplicates Z: 27 24.707 2.070 0.446 0.824 1.000 0.577 CB 1.223 33 residues pruned to eliminate duplicates Z: 25 29.099 2.163 0.527 0.899 1.000 0.792 CB 1.286 25 residues pruned to eliminate duplicates Z: 22 28.654 2.103 0.541 0.905 1.000 0.619 CB 1.374 22 residues pruned to eliminate duplicates Z: 24 30.509 2.214 0.568 0.901 1.000 0.522 CB 1.308 24 residues pruned to eliminate duplicates Z: 26 26.648 2.136 0.409 0.873 1.000 0.720 CA 1.290 26 residues pruned to eliminate duplicates Z: 25 28.222 2.146 0.480 0.895 1.000 0.708 CB 1.301 25 residues pruned to eliminate duplicates Z: 25 29.431 2.148 0.764 0.889 0.958 0.667 CB 1.191 25 residues pruned to eliminate duplicates Z: 25 29.041 2.145 0.652 0.838 0.917 0.500 CB 1.364 25 residues pruned to eliminate duplicates Z: 27 24.517 2.074 0.617 0.818 0.923 0.385 CB 1.179 27 residues pruned to eliminate duplicates Z: 25 26.795 2.122 0.673 0.860 0.958 0.542 CB 1.182 25 residues pruned to eliminate duplicates Z: 25 29.496 2.127 0.687 0.911 0.917 0.500 CB 1.297 25 residues pruned to eliminate duplicates Z: 23 35.778 2.206 0.973 0.898 0.955 0.455 CB 1.314 22 residues pruned to eliminate duplicates Z: 24 33.758 2.174 0.890 0.908 0.957 0.522 CB 1.272 24 residues pruned to eliminate duplicates Z: 24 37.483 2.167 1.027 0.885 0.957 0.609 CB 1.342 24 residues pruned to eliminate duplicates Z: 26 30.246 2.155 0.801 0.866 1.000 0.720 CB 1.142 26 residues pruned to eliminate duplicates Z: 6 10.437 2.144 0.195 0.848 1.000 0.800 CA 1.352 6 residues pruned to eliminate duplicates Z: 10 6.291 1.799 0.310 0.613 0.778 0.333 CA 1.028 10 residues pruned to eliminate duplicates Z: 8 7.591 1.875 0.284 0.680 0.857 0.571 CA 1.179 8 residues pruned to eliminate duplicates Z: 8 9.239 1.939 0.381 0.679 0.857 0.286 CA 1.290 8 residues pruned to eliminate duplicates Z: 8 9.192 2.036 0.237 0.729 0.857 0.714 CA 1.309 8 residues pruned to eliminate duplicates 164 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 27 D: 10 E: 6 F: 19 G: 32 H: 13 I: 9 J: 25 K: 8 CC for partial structure against native data = 19.23 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.591, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.722, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.731, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.739, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.744, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.746, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.748, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1443 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 31.298 2.203 0.698 0.868 0.913 0.609 CA 1.396 B: 19 12.588 1.877 0.540 0.379 0.778 0.444 CA 1.501 C: 14 13.122 2.131 0.226 0.513 0.846 0.538 CB 1.627 14 residues pruned to eliminate duplicates D: 28 8.449 1.938 0.264 0.309 0.593 0.333 CA 1.385 19 residues pruned to eliminate duplicates E: 19 14.218 2.027 0.513 0.384 0.722 0.556 CA 1.712 26 residues pruned to eliminate duplicates F: 12 7.559 1.872 0.084 0.424 0.909 0.455 CA 1.337 G: 12 21.803 2.206 0.368 0.773 1.000 0.818 N 1.711 H: 14 12.155 2.096 0.082 0.585 0.923 0.769 CA 1.484 I: 13 15.925 2.182 0.599 0.890 0.833 0.500 CA 1.138 14 residues pruned to eliminate duplicates J: 26 31.896 2.123 0.594 0.903 0.960 0.640 CA 1.400 K: 21 15.301 2.014 0.299 0.498 0.800 0.600 CA 1.639 13 residues pruned to eliminate duplicates L: 18 12.229 1.931 0.656 0.407 0.706 0.471 CA 1.448 5 residues pruned to eliminate duplicates M: 19 13.593 1.997 0.403 0.443 0.722 0.500 CA 1.678 19 residues pruned to eliminate duplicates N: 25 29.997 2.228 0.586 0.891 0.917 0.667 CA 1.359 25 residues pruned to eliminate duplicates O: 12 9.640 2.034 0.183 0.561 0.909 0.636 CA 1.253 12 residues pruned to eliminate duplicates P: 12 10.907 2.019 0.546 0.480 0.909 0.455 CA 1.182 12 residues pruned to eliminate duplicates Q: 9 6.869 2.065 0.246 0.486 0.750 0.625 CA 1.277 9 residues pruned to eliminate duplicates R: 14 5.722 1.619 0.416 0.336 0.846 0.462 CB 0.979 S: 12 16.357 2.152 0.304 0.620 1.000 0.636 CA 1.570 12 residues pruned to eliminate duplicates T: 8 4.934 1.870 -0.095 0.487 0.857 0.714 CB 1.302 U: 14 16.758 2.186 0.481 0.866 0.923 0.692 CA 1.138 14 residues pruned to eliminate duplicates V: 25 29.073 2.247 0.521 0.899 0.917 0.542 CA 1.354 25 residues pruned to eliminate duplicates W: 34 23.705 2.087 0.470 0.432 0.879 0.545 CA 1.641 36 residues pruned to eliminate duplicates X: 17 19.722 2.010 0.795 0.420 0.938 0.625 CB 1.584 19 residues pruned to eliminate duplicates Y: 9 10.803 1.998 0.432 0.550 0.875 0.625 CB 1.454 10 residues pruned to eliminate duplicates Z: 25 33.643 2.132 0.668 0.882 1.000 0.708 CA 1.398 26 residues pruned to eliminate duplicates Z: 14 16.315 2.204 0.579 0.920 0.923 0.692 CB 0.992 13 residues pruned to eliminate duplicates Z: 16 13.636 2.107 0.163 0.565 0.867 0.800 CA 1.557 16 residues pruned to eliminate duplicates Z: 30 22.944 2.148 0.382 0.547 0.862 0.655 CB 1.590 30 residues pruned to eliminate duplicates Z: 6 6.003 1.772 0.204 0.623 0.800 0.600 N 1.401 Z: 11 7.721 1.909 -0.198 0.693 1.000 1.000 CB 1.336 Z: 23 32.399 2.135 0.885 0.915 0.864 0.364 CA 1.404 25 residues pruned to eliminate duplicates Z: 11 11.510 2.141 0.204 0.536 0.900 0.300 CA 1.515 12 residues pruned to eliminate duplicates Z: 20 18.385 2.084 0.217 0.528 0.947 0.632 CA 1.708 20 residues pruned to eliminate duplicates Z: 18 32.431 2.198 0.870 0.929 0.941 0.647 CA 1.423 18 residues pruned to eliminate duplicates Z: 20 22.607 1.953 0.689 0.919 0.789 0.316 CB 1.404 20 residues pruned to eliminate duplicates Z: 25 23.694 2.219 0.298 0.897 0.958 0.625 CA 1.254 24 residues pruned to eliminate duplicates Z: 12 12.096 2.059 0.337 0.476 0.909 0.636 CB 1.494 12 residues pruned to eliminate duplicates Z: 6 5.526 1.818 0.053 0.620 0.800 0.800 CB 1.442 6 residues pruned to eliminate duplicates Z: 26 14.839 2.065 0.406 0.399 0.800 0.520 CB 1.421 26 residues pruned to eliminate duplicates Z: 12 6.872 1.909 0.238 0.459 0.727 0.455 CA 1.258 11 residues pruned to eliminate duplicates Z: 9 9.388 2.022 0.338 0.550 0.875 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 17 25.052 2.088 0.704 0.862 0.938 0.438 CA 1.379 17 residues pruned to eliminate duplicates Z: 16 7.612 1.874 0.228 0.388 0.867 0.200 CA 1.109 16 residues pruned to eliminate duplicates Z: 8 9.128 2.050 -0.068 0.895 1.000 0.857 N 1.294 Z: 24 34.660 2.097 0.803 0.885 0.957 0.609 CB 1.443 25 residues pruned to eliminate duplicates Z: 10 8.837 1.884 0.363 0.580 0.778 0.667 CB 1.365 9 residues pruned to eliminate duplicates Z: 6 4.080 2.281 -0.583 0.877 1.000 1.000 CA 1.391 4 residues pruned to eliminate duplicates Z: 10 23.241 2.058 0.586 0.855 1.000 0.889 CB 1.752 9 residues pruned to eliminate duplicates Z: 23 35.041 2.157 0.736 0.914 1.000 0.636 CA 1.411 23 residues pruned to eliminate duplicates Z: 14 10.363 2.058 0.090 0.569 0.846 0.538 CA 1.418 13 residues pruned to eliminate duplicates Z: 21 24.602 2.024 0.492 0.863 0.950 0.700 CA 1.407 21 residues pruned to eliminate duplicates Z: 26 31.661 2.141 0.679 0.902 1.000 0.640 CB 1.256 26 residues pruned to eliminate duplicates Z: 7 5.622 1.847 0.539 0.424 0.833 0.333 CA 1.048 Z: 8 5.922 1.898 0.430 0.570 0.714 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 12 10.561 2.078 0.206 0.509 0.909 0.636 CA 1.386 10 residues pruned to eliminate duplicates Z: 25 33.475 2.229 0.768 0.900 0.958 0.583 CB 1.292 25 residues pruned to eliminate duplicates Z: 17 24.341 2.118 0.608 0.868 0.875 0.562 CA 1.493 16 residues pruned to eliminate duplicates Z: 25 32.139 2.145 0.746 0.937 0.958 0.750 CA 1.272 25 residues pruned to eliminate duplicates Z: 12 11.700 1.937 0.282 0.569 0.909 0.727 CB 1.462 11 residues pruned to eliminate duplicates Z: 6 4.990 1.709 0.097 0.806 0.800 0.200 CB 1.139 Z: 9 4.160 1.660 0.543 0.444 0.875 0.500 CB 0.695 Z: 21 18.290 2.140 0.425 0.488 0.900 0.600 CA 1.508 21 residues pruned to eliminate duplicates Z: 6 5.871 1.957 0.096 0.824 0.800 0.600 CA 1.156 6 residues pruned to eliminate duplicates Z: 9 9.803 1.745 0.382 0.854 1.000 0.625 CA 1.062 8 residues pruned to eliminate duplicates Z: 26 26.453 2.121 0.527 0.865 0.960 0.520 CB 1.247 26 residues pruned to eliminate duplicates Z: 21 19.846 2.059 0.768 0.911 0.900 0.400 CB 0.960 20 residues pruned to eliminate duplicates Z: 16 8.140 1.907 0.123 0.347 0.867 0.533 CA 1.338 29 residues pruned to eliminate duplicates Z: 12 26.944 2.189 0.876 0.924 1.000 0.364 CB 1.390 12 residues pruned to eliminate duplicates Z: 10 6.462 1.775 -0.091 0.653 1.000 0.889 CB 1.158 8 residues pruned to eliminate duplicates Z: 15 15.634 2.078 0.418 0.515 0.786 0.643 C 1.778 15 residues pruned to eliminate duplicates Z: 21 21.258 2.040 0.323 0.517 1.000 0.700 CA 1.732 21 residues pruned to eliminate duplicates Z: 13 21.715 2.127 0.398 0.739 1.000 0.917 N 1.702 12 residues pruned to eliminate duplicates Z: 21 17.640 2.062 0.214 0.508 0.950 0.650 CA 1.645 21 residues pruned to eliminate duplicates Z: 26 18.995 2.106 0.218 0.879 0.960 0.680 CA 1.119 26 residues pruned to eliminate duplicates Z: 6 5.532 1.722 0.727 0.468 0.800 0.400 N 1.074 Z: 14 7.685 1.752 0.170 0.564 0.846 0.769 CB 1.155 9 residues pruned to eliminate duplicates Z: 14 12.379 2.167 -0.006 0.573 1.000 0.615 CA 1.487 15 residues pruned to eliminate duplicates Z: 21 22.532 2.192 0.394 0.857 0.900 0.650 CA 1.350 21 residues pruned to eliminate duplicates Z: 7 5.819 1.936 0.215 0.389 0.833 0.500 CA 1.363 7 residues pruned to eliminate duplicates Z: 18 13.044 1.784 0.331 0.477 1.000 0.706 CB 1.365 13 residues pruned to eliminate duplicates Z: 25 34.965 2.243 0.751 0.913 0.917 0.667 CB 1.403 25 residues pruned to eliminate duplicates Z: 6 3.781 1.804 -0.129 0.492 0.800 0.600 CB 1.356 Z: 7 3.296 1.522 0.124 0.270 0.833 0.333 CB 1.226 Z: 16 16.237 1.991 0.444 0.539 0.867 0.600 CB 1.620 16 residues pruned to eliminate duplicates Z: 20 31.472 2.240 0.736 0.873 0.947 0.632 CA 1.427 20 residues pruned to eliminate duplicates Z: 12 7.633 1.795 -0.089 0.701 0.909 0.909 C 1.289 18 residues pruned to eliminate duplicates Z: 15 8.126 1.992 0.181 0.447 0.786 0.429 CA 1.241 15 residues pruned to eliminate duplicates Z: 23 25.772 2.226 0.241 0.931 1.000 0.773 CA 1.389 23 residues pruned to eliminate duplicates Z: 11 19.920 2.185 0.439 0.727 1.000 0.700 N 1.633 11 residues pruned to eliminate duplicates Z: 25 32.841 2.252 0.526 0.902 1.000 0.833 CA 1.391 25 residues pruned to eliminate duplicates Z: 20 24.188 2.105 0.556 0.896 1.000 0.789 CA 1.213 20 residues pruned to eliminate duplicates Z: 14 6.213 1.792 -0.157 0.571 0.846 0.846 CB 1.258 11 residues pruned to eliminate duplicates Z: 25 28.218 2.142 0.555 0.899 1.000 0.625 CA 1.236 25 residues pruned to eliminate duplicates Z: 24 35.028 2.060 0.889 0.920 1.000 0.652 CB 1.321 24 residues pruned to eliminate duplicates Z: 8 6.392 1.795 0.688 0.374 0.714 0.429 CB 1.277 6 residues pruned to eliminate duplicates Z: 19 16.311 2.109 0.289 0.419 0.944 0.556 CB 1.629 19 residues pruned to eliminate duplicates Z: 10 8.853 2.083 0.127 0.639 0.778 0.778 CA 1.418 10 residues pruned to eliminate duplicates Z: 18 18.769 2.077 0.505 0.833 0.824 0.471 CA 1.327 18 residues pruned to eliminate duplicates Z: 7 2.777 1.633 0.119 0.282 0.833 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 10 11.767 1.782 0.260 0.875 1.000 0.556 CA 1.270 9 residues pruned to eliminate duplicates Z: 25 14.124 2.094 0.347 0.373 0.833 0.500 CA 1.405 25 residues pruned to eliminate duplicates Z: 26 24.267 2.130 0.397 0.893 0.960 0.640 CA 1.219 26 residues pruned to eliminate duplicates Z: 13 7.846 1.871 0.288 0.430 0.917 0.583 CA 1.102 13 residues pruned to eliminate duplicates Z: 11 6.642 1.843 0.285 0.397 0.800 0.600 CA 1.236 11 residues pruned to eliminate duplicates Z: 10 6.649 1.764 0.403 0.443 0.778 0.556 CB 1.220 10 residues pruned to eliminate duplicates Z: 8 5.755 1.939 -0.183 0.875 0.857 0.571 N 1.166 8 residues pruned to eliminate duplicates Z: 21 23.789 1.959 0.827 0.861 0.850 0.600 CB 1.285 21 residues pruned to eliminate duplicates Z: 25 30.094 2.132 0.687 0.917 0.917 0.667 CA 1.316 25 residues pruned to eliminate duplicates Z: 8 5.888 1.769 0.238 0.462 1.000 0.857 CB 1.057 Z: 9 8.350 1.747 0.800 0.506 0.875 0.500 CB 1.066 11 residues pruned to eliminate duplicates Z: 11 5.657 1.918 -0.038 0.434 0.800 0.300 CA 1.298 10 residues pruned to eliminate duplicates Z: 25 26.214 2.196 0.337 0.903 0.958 0.792 CA 1.354 25 residues pruned to eliminate duplicates Z: 23 14.807 1.966 0.542 0.631 0.773 0.500 CA 1.191 22 residues pruned to eliminate duplicates Z: 14 8.985 1.917 0.016 0.486 1.000 0.538 CA 1.298 14 residues pruned to eliminate duplicates Z: 13 13.833 2.007 0.377 0.516 0.917 0.583 CB 1.551 13 residues pruned to eliminate duplicates Z: 25 32.036 2.266 0.571 0.884 0.958 0.625 CA 1.385 25 residues pruned to eliminate duplicates Z: 13 6.016 1.767 0.060 0.346 0.833 0.500 CB 1.316 13 residues pruned to eliminate duplicates Z: 17 14.414 2.182 0.206 0.477 0.875 0.625 CB 1.602 17 residues pruned to eliminate duplicates Z: 17 14.667 1.909 0.337 0.673 1.000 0.688 CA 1.225 15 residues pruned to eliminate duplicates 6 1.148 1.574 0.251 0.100 0.600 0.200 N 0.724 ? Z: 10 8.810 1.720 0.198 0.769 0.889 0.444 N 1.263 10 residues pruned to eliminate duplicates Z: 10 8.769 1.868 0.427 0.478 0.889 0.444 CB 1.261 10 residues pruned to eliminate duplicates Z: 21 35.572 2.219 0.892 0.881 1.000 0.550 CA 1.372 21 residues pruned to eliminate duplicates Z: 7 4.493 1.874 0.036 0.439 0.833 0.667 CA 1.207 4 residues pruned to eliminate duplicates Z: 25 22.274 2.193 0.311 0.893 0.958 0.667 CA 1.185 25 residues pruned to eliminate duplicates Z: 9 6.459 1.668 0.096 0.690 0.875 0.625 CA 1.200 9 residues pruned to eliminate duplicates Z: 15 8.767 1.877 0.185 0.507 0.857 0.500 CA 1.220 15 residues pruned to eliminate duplicates Z: 10 8.187 2.089 0.353 0.841 0.889 0.333 CB 0.810 10 residues pruned to eliminate duplicates Z: 7 7.447 1.512 0.489 0.813 1.000 0.833 CB 1.028 Z: 14 10.405 1.929 0.202 0.383 0.923 0.538 CA 1.527 14 residues pruned to eliminate duplicates Z: 9 5.234 1.900 -0.294 0.729 1.000 1.000 CB 1.123 9 residues pruned to eliminate duplicates Z: 8 11.552 2.044 0.182 0.834 1.000 0.571 N 1.355 9 residues pruned to eliminate duplicates Z: 6 5.855 1.766 0.263 0.844 1.000 1.000 CA 0.874 Z: 24 32.481 2.164 0.623 0.908 1.000 0.826 CA 1.369 24 residues pruned to eliminate duplicates Z: 7 2.453 1.712 0.065 0.325 0.833 0.333 CB 0.799 Z: 20 27.671 2.193 0.750 0.859 0.895 0.316 CB 1.361 20 residues pruned to eliminate duplicates Z: 8 5.909 1.812 0.071 0.506 0.857 0.571 CB 1.335 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 10.049 1.872 0.426 0.409 0.833 0.583 CB 1.434 13 residues pruned to eliminate duplicates Z: 7 15.750 2.330 0.249 0.606 1.000 0.833 CA 1.999 7 residues pruned to eliminate duplicates Z: 13 8.924 1.845 0.469 0.377 0.750 0.417 CB 1.446 13 residues pruned to eliminate duplicates Z: 15 10.345 1.932 0.371 0.321 0.857 0.643 CB 1.483 15 residues pruned to eliminate duplicates Z: 15 17.429 2.005 0.677 0.475 0.929 0.571 CB 1.529 20 residues pruned to eliminate duplicates 6 1.926 1.997 -0.075 0.359 0.800 0.200 CA 0.679 ? Z: 6 4.040 2.275 0.185 0.243 0.800 0.400 CA 1.128 6 residues pruned to eliminate duplicates Z: 11 8.604 1.801 0.452 0.365 0.900 0.500 CB 1.336 11 residues pruned to eliminate duplicates Z: 25 22.376 2.041 0.430 0.883 1.000 0.708 CA 1.132 25 residues pruned to eliminate duplicates Z: 25 26.232 2.181 0.471 0.848 0.958 0.667 CA 1.292 25 residues pruned to eliminate duplicates Z: 28 26.423 2.148 0.601 0.817 0.889 0.741 CA 1.262 28 residues pruned to eliminate duplicates Z: 24 30.001 2.207 0.728 0.935 0.957 0.826 CA 1.195 24 residues pruned to eliminate duplicates Z: 27 28.591 2.149 0.567 0.854 0.923 0.731 CA 1.332 27 residues pruned to eliminate duplicates Z: 27 28.961 2.138 0.640 0.823 0.962 0.577 CA 1.273 27 residues pruned to eliminate duplicates Z: 27 30.591 2.197 0.590 0.846 0.923 0.500 CA 1.382 27 residues pruned to eliminate duplicates Z: 28 32.225 2.095 0.791 0.839 0.963 0.222 CA 1.281 28 residues pruned to eliminate duplicates Z: 28 31.012 2.107 0.765 0.817 0.889 0.370 CA 1.371 28 residues pruned to eliminate duplicates Z: 28 27.112 2.118 0.714 0.816 0.778 0.370 CA 1.405 28 residues pruned to eliminate duplicates Z: 27 35.114 2.197 0.825 0.871 0.923 0.308 CA 1.357 27 residues pruned to eliminate duplicates Z: 21 26.913 2.150 0.622 0.820 0.900 0.450 CA 1.453 21 residues pruned to eliminate duplicates Z: 27 32.946 2.066 0.768 0.845 0.962 0.538 CA 1.368 27 residues pruned to eliminate duplicates Z: 27 36.855 2.149 0.885 0.844 0.885 0.538 CA 1.500 27 residues pruned to eliminate duplicates Z: 25 35.296 2.167 0.798 0.838 0.917 0.375 CB 1.507 25 residues pruned to eliminate duplicates Z: 21 25.408 2.137 0.635 0.810 0.850 0.550 CA 1.460 21 residues pruned to eliminate duplicates Z: 18 26.490 2.082 0.807 0.791 0.941 0.353 CA 1.405 18 residues pruned to eliminate duplicates Z: 28 32.140 2.117 0.718 0.812 0.926 0.444 CA 1.400 28 residues pruned to eliminate duplicates Z: 22 32.032 2.056 0.891 0.833 0.905 0.190 CA 1.491 22 residues pruned to eliminate duplicates Z: 19 32.740 2.106 0.972 0.911 0.889 0.333 CB 1.482 19 residues pruned to eliminate duplicates Z: 20 32.667 2.141 0.714 0.823 1.000 0.211 CA 1.543 20 residues pruned to eliminate duplicates Z: 19 20.820 2.025 0.585 0.741 0.889 0.167 CA 1.387 19 residues pruned to eliminate duplicates Z: 26 36.794 2.166 0.737 0.865 0.960 0.320 CA 1.493 26 residues pruned to eliminate duplicates Z: 22 29.806 2.093 0.686 0.825 0.952 0.571 CA 1.460 22 residues pruned to eliminate duplicates Z: 25 32.777 2.131 0.776 0.833 0.875 0.292 CA 1.515 25 residues pruned to eliminate duplicates Z: 12 10.089 2.054 0.012 0.574 0.909 0.545 CA 1.499 13 residues pruned to eliminate duplicates Z: 6 5.543 2.003 -0.003 0.429 0.800 0.400 CA 1.669 6 residues pruned to eliminate duplicates Z: 11 10.481 2.187 0.231 0.540 0.800 0.500 CA 1.480 11 residues pruned to eliminate duplicates Z: 12 10.057 2.064 0.147 0.468 0.909 0.636 CA 1.456 12 residues pruned to eliminate duplicates Z: 10 12.838 2.233 0.239 0.682 0.889 0.556 CA 1.472 10 residues pruned to eliminate duplicates Z: 6 5.856 1.686 0.251 0.474 1.000 0.800 CA 1.275 6 residues pruned to eliminate duplicates Z: 6 3.716 1.756 0.106 0.410 0.800 0.800 CA 1.175 5 residues pruned to eliminate duplicates Z: 6 4.164 1.617 0.137 0.357 1.000 1.000 N 1.182 6 residues pruned to eliminate duplicates Z: 17 16.985 2.107 0.322 0.506 0.938 0.688 CA 1.616 17 residues pruned to eliminate duplicates Z: 26 20.592 1.993 0.430 0.550 0.920 0.760 CB 1.495 18 residues pruned to eliminate duplicates Z: 6 4.072 1.688 0.352 0.351 0.800 0.600 CA 1.172 6 residues pruned to eliminate duplicates Z: 33 26.872 2.183 0.407 0.462 0.969 0.531 CA 1.659 33 residues pruned to eliminate duplicates Z: 16 12.538 2.118 0.265 0.517 0.933 0.600 CA 1.273 16 residues pruned to eliminate duplicates Z: 33 20.124 2.124 0.350 0.417 0.875 0.406 CB 1.546 33 residues pruned to eliminate duplicates Z: 19 19.346 2.150 0.485 0.517 0.944 0.611 CA 1.486 19 residues pruned to eliminate duplicates Z: 34 20.449 2.114 0.355 0.413 0.879 0.424 CB 1.548 34 residues pruned to eliminate duplicates Z: 21 17.270 2.113 0.309 0.537 0.900 0.500 CA 1.496 21 residues pruned to eliminate duplicates Z: 19 16.393 2.192 0.381 0.490 0.889 0.556 CA 1.451 19 residues pruned to eliminate duplicates Z: 20 17.378 2.108 0.508 0.484 0.842 0.579 CA 1.513 20 residues pruned to eliminate duplicates Z: 18 19.521 2.120 0.529 0.472 1.000 0.706 CA 1.503 18 residues pruned to eliminate duplicates Z: 33 25.318 2.158 0.397 0.470 0.938 0.594 CB 1.633 33 residues pruned to eliminate duplicates Z: 33 23.778 2.172 0.332 0.440 0.906 0.562 CA 1.705 33 residues pruned to eliminate duplicates Z: 33 25.500 2.183 0.423 0.473 0.906 0.562 CA 1.646 33 residues pruned to eliminate duplicates Z: 31 23.699 2.176 0.361 0.454 0.933 0.633 CA 1.639 31 residues pruned to eliminate duplicates Z: 33 15.646 1.960 0.370 0.420 0.812 0.500 CA 1.377 33 residues pruned to eliminate duplicates Z: 33 17.287 2.016 0.451 0.365 0.781 0.438 CB 1.546 33 residues pruned to eliminate duplicates Z: 20 13.193 1.987 0.415 0.367 0.737 0.474 CB 1.686 20 residues pruned to eliminate duplicates Z: 31 24.842 2.175 0.462 0.434 0.933 0.567 CA 1.636 31 residues pruned to eliminate duplicates Z: 17 13.713 2.134 0.400 0.364 0.750 0.500 CA 1.770 17 residues pruned to eliminate duplicates Z: 18 18.741 2.158 0.431 0.447 0.882 0.588 CA 1.762 32 residues pruned to eliminate duplicates Z: 6 3.633 1.875 0.176 0.387 0.600 0.200 CA 1.384 6 residues pruned to eliminate duplicates Z: 16 15.646 2.001 0.651 0.440 0.800 0.400 CB 1.625 16 residues pruned to eliminate duplicates Z: 16 14.907 2.044 0.539 0.504 0.800 0.600 CB 1.523 16 residues pruned to eliminate duplicates Z: 6 7.651 1.860 0.936 0.482 0.800 0.800 CA 1.210 6 residues pruned to eliminate duplicates Z: 10 11.200 1.712 0.431 0.742 0.889 0.778 CB 1.381 10 residues pruned to eliminate duplicates Z: 12 10.520 2.049 0.404 0.526 0.727 0.636 CB 1.479 12 residues pruned to eliminate duplicates Z: 13 19.297 2.130 0.566 0.627 0.833 0.667 CB 1.779 13 residues pruned to eliminate duplicates Z: 14 11.882 2.158 -0.013 0.498 1.000 0.462 CA 1.549 14 residues pruned to eliminate duplicates Z: 6 4.314 1.806 0.175 0.470 0.800 0.400 CA 1.172 6 residues pruned to eliminate duplicates Z: 15 10.641 2.027 0.257 0.467 0.857 0.286 CA 1.346 15 residues pruned to eliminate duplicates Z: 13 9.476 2.153 0.138 0.530 0.917 0.667 CA 1.182 13 residues pruned to eliminate duplicates Z: 6 3.950 1.422 0.643 0.343 1.000 0.600 CA 0.897 6 residues pruned to eliminate duplicates Z: 14 7.965 2.041 0.176 0.461 0.923 0.462 CA 1.037 14 residues pruned to eliminate duplicates Z: 13 9.988 2.226 0.031 0.449 1.000 0.417 CA 1.323 13 residues pruned to eliminate duplicates Z: 13 13.238 2.273 0.147 0.557 1.000 0.417 CA 1.387 13 residues pruned to eliminate duplicates Z: 14 12.364 2.158 0.098 0.515 1.000 0.615 CA 1.426 14 residues pruned to eliminate duplicates Z: 11 9.338 1.742 0.356 0.663 0.900 0.600 N 1.195 6 residues pruned to eliminate duplicates Z: 8 10.408 1.886 0.353 0.767 0.857 0.429 CA 1.419 8 residues pruned to eliminate duplicates Z: 9 7.088 1.911 0.207 0.614 0.750 0.375 CA 1.301 9 residues pruned to eliminate duplicates Z: 8 7.582 1.910 0.114 0.604 0.857 0.286 CA 1.424 8 residues pruned to eliminate duplicates Z: 11 5.166 1.845 0.173 0.587 0.600 0.300 CA 1.157 12 residues pruned to eliminate duplicates Z: 6 10.123 1.992 0.255 0.720 1.000 0.400 CA 1.484 6 residues pruned to eliminate duplicates Z: 26 26.815 2.138 0.557 0.877 0.960 0.760 CA 1.218 26 residues pruned to eliminate duplicates Z: 26 37.107 2.215 0.797 0.860 1.000 0.520 CB 1.371 25 residues pruned to eliminate duplicates Z: 25 38.962 2.251 0.925 0.911 0.917 0.625 CB 1.419 26 residues pruned to eliminate duplicates Z: 11 18.372 2.195 0.823 0.905 0.900 0.400 CA 1.148 11 residues pruned to eliminate duplicates Z: 25 24.267 2.152 0.678 0.767 0.875 0.458 CA 1.237 25 residues pruned to eliminate duplicates Z: 29 28.432 2.129 0.598 0.787 0.929 0.536 CA 1.321 29 residues pruned to eliminate duplicates Z: 25 32.398 2.250 0.587 0.905 0.917 0.458 CA 1.438 25 residues pruned to eliminate duplicates Z: 26 28.768 2.222 0.437 0.866 1.000 0.640 CA 1.319 26 residues pruned to eliminate duplicates Z: 26 32.383 2.192 0.649 0.878 1.000 0.640 CA 1.299 26 residues pruned to eliminate duplicates Z: 26 30.933 2.216 0.621 0.865 1.000 0.680 CA 1.262 26 residues pruned to eliminate duplicates Z: 24 32.492 2.244 0.703 0.918 1.000 0.783 CA 1.250 24 residues pruned to eliminate duplicates Z: 25 30.569 2.247 0.489 0.899 1.000 0.792 CA 1.334 25 residues pruned to eliminate duplicates Z: 19 25.506 2.228 0.596 0.856 0.944 0.444 CA 1.321 19 residues pruned to eliminate duplicates Z: 24 23.022 2.143 0.424 0.816 1.000 0.609 CA 1.195 24 residues pruned to eliminate duplicates Z: 25 25.965 2.144 0.511 0.880 0.958 0.750 CA 1.237 25 residues pruned to eliminate duplicates Z: 26 32.816 2.238 0.706 0.877 0.920 0.560 CB 1.358 26 residues pruned to eliminate duplicates Z: 27 27.628 2.157 0.683 0.839 0.885 0.385 CB 1.260 27 residues pruned to eliminate duplicates Z: 25 38.110 2.289 0.776 0.905 1.000 0.500 CB 1.361 25 residues pruned to eliminate duplicates Z: 25 37.891 2.277 0.829 0.918 0.958 0.542 CB 1.367 25 residues pruned to eliminate duplicates Z: 25 30.348 2.239 0.847 0.903 0.833 0.417 CB 1.280 25 residues pruned to eliminate duplicates Z: 26 32.406 2.198 0.737 0.866 0.920 0.440 CB 1.350 26 residues pruned to eliminate duplicates Z: 28 30.965 2.134 0.747 0.809 0.926 0.556 CB 1.319 28 residues pruned to eliminate duplicates Z: 28 32.513 2.131 0.791 0.819 0.963 0.481 CB 1.290 28 residues pruned to eliminate duplicates Z: 10 8.108 1.794 0.469 0.556 0.889 0.333 CA 1.093 10 residues pruned to eliminate duplicates Z: 8 12.421 2.074 0.217 0.831 1.000 0.571 CA 1.397 8 residues pruned to eliminate duplicates Z: 8 9.884 2.043 0.374 0.716 1.000 0.571 CA 1.095 8 residues pruned to eliminate duplicates Z: 9 8.298 1.900 0.164 0.696 1.000 0.500 CA 1.110 9 residues pruned to eliminate duplicates Z: 7 8.210 2.121 0.331 0.736 0.667 0.500 N 1.441 7 residues pruned to eliminate duplicates Z: 6 8.428 2.193 0.359 0.783 0.800 0.800 N 1.232 6 residues pruned to eliminate duplicates 164 residues left after pruning, divided into chains as follows: A: 28 B: 6 C: 10 D: 28 E: 33 F: 15 G: 9 H: 26 I: 9 CC for partial structure against native data = 19.75 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.736, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.744, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.749, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.751, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.754, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.755, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.757, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.758, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1462 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 223 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 30.733 2.258 0.778 0.884 0.875 0.292 CB 1.291 B: 34 26.608 2.163 0.607 0.477 0.848 0.576 CA 1.607 C: 21 18.646 1.987 0.515 0.449 0.850 0.600 CA 1.716 21 residues pruned to eliminate duplicates D: 11 10.847 1.831 0.381 0.529 0.900 0.600 CA 1.465 E: 14 11.424 1.804 0.352 0.541 0.846 0.615 N 1.475 14 residues pruned to eliminate duplicates F: 10 6.192 1.889 -0.064 0.469 0.778 0.667 CB 1.549 G: 28 20.384 2.119 0.558 0.453 0.778 0.444 CB 1.602 28 residues pruned to eliminate duplicates H: 26 25.495 2.148 0.659 0.475 0.920 0.520 CA 1.596 26 residues pruned to eliminate duplicates I: 8 10.947 2.001 0.759 0.518 1.000 0.571 CB 1.155 8 residues pruned to eliminate duplicates J: 25 33.265 2.266 0.625 0.888 0.958 0.500 CB 1.387 25 residues pruned to eliminate duplicates K: 10 7.956 1.985 0.139 0.459 0.889 0.556 CA 1.375 10 residues pruned to eliminate duplicates L: 15 15.063 2.170 0.273 0.830 1.000 0.643 CA 1.097 15 residues pruned to eliminate duplicates M: 10 10.697 2.027 0.388 0.544 0.778 0.556 CA 1.560 10 residues pruned to eliminate duplicates N: 21 12.854 1.977 0.312 0.404 0.750 0.600 CB 1.634 21 residues pruned to eliminate duplicates O: 19 8.241 1.874 0.152 0.315 0.778 0.389 CB 1.420 19 residues pruned to eliminate duplicates P: 25 13.279 1.890 0.198 0.450 0.875 0.458 CB 1.439 Q: 27 12.143 1.801 0.437 0.322 0.731 0.462 CB 1.532 21 residues pruned to eliminate duplicates R: 15 10.343 2.064 0.102 0.534 0.857 0.643 CA 1.372 S: 35 24.955 2.096 0.521 0.417 0.941 0.500 CA 1.555 36 residues pruned to eliminate duplicates T: 16 12.018 1.989 0.092 0.575 0.867 0.667 N 1.534 16 residues pruned to eliminate duplicates U: 13 10.225 2.198 0.077 0.576 0.917 0.500 CA 1.264 14 residues pruned to eliminate duplicates V: 19 17.656 2.127 0.529 0.914 1.000 0.833 CA 0.905 19 residues pruned to eliminate duplicates W: 11 14.173 2.115 0.252 0.603 1.000 0.800 CA 1.534 10 residues pruned to eliminate duplicates X: 25 34.285 2.252 0.590 0.923 1.000 0.708 CB 1.373 25 residues pruned to eliminate duplicates Y: 19 20.821 2.262 0.313 0.868 0.889 0.833 CB 1.359 19 residues pruned to eliminate duplicates Z: 30 16.845 2.066 0.571 0.348 0.759 0.483 CA 1.497 30 residues pruned to eliminate duplicates Z: 13 12.523 2.055 0.360 0.865 0.917 0.833 CA 1.033 Z: 21 14.992 2.015 0.132 0.588 0.950 0.900 N 1.422 17 residues pruned to eliminate duplicates Z: 24 25.728 2.097 0.424 0.892 1.000 0.783 CA 1.291 10 residues pruned to eliminate duplicates Z: 20 23.223 2.037 0.946 0.872 0.789 0.526 CB 1.241 20 residues pruned to eliminate duplicates Z: 26 32.195 2.123 0.590 0.907 1.000 0.760 CA 1.357 27 residues pruned to eliminate duplicates Z: 23 16.523 1.991 0.394 0.444 0.864 0.591 CB 1.558 23 residues pruned to eliminate duplicates Z: 14 8.763 2.106 0.169 0.402 0.923 0.538 CA 1.186 14 residues pruned to eliminate duplicates Z: 25 28.491 2.211 0.823 0.870 0.875 0.500 CB 1.204 24 residues pruned to eliminate duplicates Z: 28 21.188 1.969 0.605 0.393 0.926 0.556 CA 1.562 28 residues pruned to eliminate duplicates Z: 13 12.082 1.892 0.624 0.514 0.667 0.583 N 1.680 13 residues pruned to eliminate duplicates Z: 14 9.835 2.048 0.123 0.466 0.923 0.615 CA 1.329 14 residues pruned to eliminate duplicates Z: 25 32.751 2.185 0.706 0.887 0.958 0.708 CB 1.349 25 residues pruned to eliminate duplicates Z: 28 16.889 2.052 0.288 0.484 0.889 0.593 CB 1.406 28 residues pruned to eliminate duplicates Z: 9 2.513 1.629 -0.006 0.367 0.750 0.500 CB 0.844 Z: 17 14.209 1.993 0.314 0.536 0.875 0.750 N 1.496 17 residues pruned to eliminate duplicates Z: 9 12.858 2.109 0.114 0.825 1.000 0.625 CA 1.460 Z: 24 13.640 1.923 0.228 0.378 0.913 0.565 CA 1.502 24 residues pruned to eliminate duplicates Z: 22 10.276 1.746 0.179 0.409 0.857 0.476 CB 1.399 22 residues pruned to eliminate duplicates Z: 22 15.933 2.186 0.322 0.431 0.810 0.476 CA 1.595 22 residues pruned to eliminate duplicates Z: 9 7.494 1.875 0.367 0.583 0.750 0.625 CB 1.272 7 residues pruned to eliminate duplicates Z: 7 5.378 1.856 -0.156 0.684 1.000 0.833 C 1.184 Z: 25 35.487 2.105 0.783 0.872 0.958 0.458 CA 1.468 26 residues pruned to eliminate duplicates Z: 13 7.989 1.836 -0.045 0.494 0.917 0.583 CB 1.443 10 residues pruned to eliminate duplicates Z: 21 34.644 2.025 0.913 0.884 0.950 0.450 CB 1.521 21 residues pruned to eliminate duplicates Z: 24 28.171 2.201 0.502 0.850 0.957 0.652 CA 1.376 24 residues pruned to eliminate duplicates Z: 10 12.538 2.134 0.316 0.603 1.000 0.556 CA 1.349 10 residues pruned to eliminate duplicates Z: 10 4.036 1.463 0.031 0.339 0.889 0.556 C 1.196 Z: 10 12.094 2.203 0.312 0.659 0.889 0.667 CA 1.354 11 residues pruned to eliminate duplicates Z: 23 36.585 2.096 0.909 0.905 0.955 0.409 CA 1.454 23 residues pruned to eliminate duplicates Z: 15 10.935 2.133 0.142 0.445 0.857 0.500 CA 1.481 15 residues pruned to eliminate duplicates Z: 23 24.132 2.217 0.515 0.890 0.955 0.864 CA 1.155 23 residues pruned to eliminate duplicates Z: 8 6.240 1.795 0.370 0.337 0.857 0.571 CA 1.337 Z: 26 23.574 2.116 0.384 0.853 0.960 0.720 CA 1.239 26 residues pruned to eliminate duplicates Z: 15 15.414 2.152 0.212 0.626 1.000 0.929 CA 1.403 15 residues pruned to eliminate duplicates Z: 21 21.185 1.938 0.462 0.827 0.950 0.700 CA 1.326 21 residues pruned to eliminate duplicates Z: 31 16.503 1.969 0.149 0.464 0.933 0.467 CB 1.479 31 residues pruned to eliminate duplicates Z: 9 10.061 1.836 0.491 0.473 1.000 0.375 CA 1.335 9 residues pruned to eliminate duplicates Z: 12 6.268 1.656 0.180 0.391 1.000 0.545 CB 1.086 Z: 12 7.347 1.617 0.302 0.488 0.909 0.636 CB 1.172 Z: 21 28.510 2.175 0.719 0.922 0.900 0.650 CA 1.333 21 residues pruned to eliminate duplicates Z: 10 11.651 2.140 0.395 0.555 0.889 0.667 CA 1.387 10 residues pruned to eliminate duplicates Z: 31 26.948 2.121 0.599 0.474 0.900 0.633 CA 1.655 31 residues pruned to eliminate duplicates Z: 9 9.727 2.054 -0.044 0.845 1.000 0.500 CA 1.302 9 residues pruned to eliminate duplicates Z: 12 8.226 2.081 0.150 0.500 0.818 0.636 CA 1.267 12 residues pruned to eliminate duplicates Z: 25 33.369 2.264 0.801 0.906 0.917 0.375 CB 1.296 25 residues pruned to eliminate duplicates Z: 8 14.834 2.001 0.895 0.693 1.000 0.429 CA 1.239 9 residues pruned to eliminate duplicates Z: 7 6.822 1.863 0.267 0.773 0.833 0.500 CA 1.112 Z: 25 31.100 2.199 0.830 0.904 0.917 0.375 CB 1.225 25 residues pruned to eliminate duplicates Z: 6 6.359 1.798 0.220 0.850 1.000 0.800 CB 0.961 Z: 26 26.849 2.174 0.550 0.886 0.920 0.560 CB 1.250 26 residues pruned to eliminate duplicates Z: 24 32.706 2.239 0.707 0.917 1.000 0.826 CA 1.260 24 residues pruned to eliminate duplicates Z: 6 7.566 2.068 0.067 0.665 0.800 0.800 C 1.644 6 residues pruned to eliminate duplicates Z: 20 30.171 2.102 0.741 0.907 0.947 0.632 CA 1.418 20 residues pruned to eliminate duplicates Z: 17 13.417 2.005 0.396 0.376 0.875 0.375 CA 1.564 17 residues pruned to eliminate duplicates Z: 25 22.181 2.068 0.448 0.906 0.958 0.792 CA 1.122 25 residues pruned to eliminate duplicates Z: 7 2.512 1.495 0.273 0.337 0.500 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 11 7.584 1.691 0.605 0.587 0.800 0.700 N 1.016 11 residues pruned to eliminate duplicates Z: 13 7.916 1.780 0.175 0.654 1.000 0.500 CB 0.947 13 residues pruned to eliminate duplicates Z: 21 12.985 1.982 0.150 0.451 0.850 0.600 CA 1.575 21 residues pruned to eliminate duplicates Z: 6 10.748 1.829 0.785 0.756 0.800 0.600 O 1.465 6 residues pruned to eliminate duplicates Z: 11 8.995 1.569 0.392 0.738 0.900 0.500 CA 1.169 7 residues pruned to eliminate duplicates Z: 20 22.846 2.244 0.237 0.860 1.000 0.684 CA 1.388 20 residues pruned to eliminate duplicates Z: 20 26.422 1.953 1.022 0.911 0.895 0.368 CB 1.216 20 residues pruned to eliminate duplicates Z: 7 8.950 1.962 0.037 0.685 1.000 0.833 CB 1.515 8 residues pruned to eliminate duplicates Z: 14 6.810 2.097 0.077 0.466 0.692 0.385 CA 1.251 14 residues pruned to eliminate duplicates Z: 11 13.227 1.804 0.742 0.784 0.900 0.300 CB 1.152 11 residues pruned to eliminate duplicates Z: 7 5.004 1.780 0.097 0.557 1.000 0.667 CB 0.990 7 residues pruned to eliminate duplicates Z: 25 31.091 2.164 0.642 0.886 1.000 0.542 CA 1.289 25 residues pruned to eliminate duplicates Z: 15 15.800 2.067 0.560 0.875 0.929 0.643 CA 1.026 15 residues pruned to eliminate duplicates Z: 25 25.839 2.081 0.541 0.899 0.917 0.458 CA 1.283 25 residues pruned to eliminate duplicates Z: 25 39.690 2.268 0.938 0.920 0.958 0.542 CB 1.354 26 residues pruned to eliminate duplicates Z: 16 10.791 2.145 0.191 0.441 0.867 0.467 CA 1.337 14 residues pruned to eliminate duplicates Z: 20 23.491 2.030 0.664 0.842 0.895 0.632 CA 1.329 20 residues pruned to eliminate duplicates Z: 23 19.748 1.919 0.813 0.733 0.818 0.409 CA 1.200 23 residues pruned to eliminate duplicates Z: 11 12.906 2.074 0.415 0.794 0.800 0.600 CA 1.344 11 residues pruned to eliminate duplicates Z: 22 22.346 2.113 0.369 0.852 0.905 0.762 CA 1.377 22 residues pruned to eliminate duplicates Z: 16 13.281 2.063 0.238 0.432 0.933 0.467 CB 1.544 16 residues pruned to eliminate duplicates Z: 19 24.807 2.122 0.561 0.879 0.944 0.833 CA 1.356 19 residues pruned to eliminate duplicates Z: 8 4.504 1.536 0.010 0.572 1.000 0.571 N 1.023 8 residues pruned to eliminate duplicates Z: 12 11.331 2.159 0.364 0.483 0.909 0.545 CA 1.299 12 residues pruned to eliminate duplicates Z: 9 21.419 2.148 0.808 0.814 1.000 0.625 CA 1.485 9 residues pruned to eliminate duplicates Z: 7 5.491 1.626 0.631 0.536 0.833 0.667 CA 0.979 6 residues pruned to eliminate duplicates Z: 6 3.173 1.736 0.327 0.357 0.800 0.400 CA 0.899 Z: 21 19.579 1.940 0.477 0.840 0.900 0.350 CB 1.267 21 residues pruned to eliminate duplicates Z: 12 6.055 1.586 0.087 0.635 1.000 0.909 C 0.933 Z: 25 33.018 2.205 0.772 0.886 0.958 0.708 CA 1.298 25 residues pruned to eliminate duplicates Z: 6 3.921 1.775 0.074 0.601 0.800 0.600 C 1.045 6 residues pruned to eliminate duplicates Z: 12 11.285 1.914 0.390 0.487 1.000 0.636 CA 1.296 12 residues pruned to eliminate duplicates Z: 12 14.488 2.276 0.367 0.722 0.909 0.545 CA 1.264 10 residues pruned to eliminate duplicates Z: 22 14.137 1.982 0.159 0.567 0.952 0.476 CA 1.321 22 residues pruned to eliminate duplicates Z: 13 6.913 1.761 0.489 0.374 0.750 0.750 N 1.161 13 residues pruned to eliminate duplicates Z: 9 12.861 1.905 0.447 0.844 1.000 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 6 6.826 1.866 0.554 0.430 0.800 0.600 CA 1.415 6 residues pruned to eliminate duplicates Z: 6 4.069 1.556 0.224 0.598 0.800 0.400 C 1.088 Z: 7 7.680 1.801 0.423 0.695 0.833 0.833 CA 1.228 7 residues pruned to eliminate duplicates Z: 32 26.968 2.039 0.558 0.481 0.935 0.645 CA 1.661 32 residues pruned to eliminate duplicates Z: 10 5.351 1.626 0.277 0.322 0.889 0.444 CA 1.176 10 residues pruned to eliminate duplicates Z: 13 18.862 2.191 0.560 0.916 0.917 0.167 CA 1.227 13 residues pruned to eliminate duplicates Z: 7 5.278 1.903 -0.048 0.707 1.000 1.000 CB 0.986 7 residues pruned to eliminate duplicates Z: 6 2.694 1.257 0.256 0.831 1.000 1.000 CA 0.573 Z: 6 4.619 2.162 0.350 0.162 1.000 0.400 CA 1.069 7 residues pruned to eliminate duplicates Z: 9 16.261 2.190 0.733 0.855 1.000 0.625 CA 1.118 9 residues pruned to eliminate duplicates Z: 13 12.738 1.851 0.836 0.805 0.917 0.750 CB 0.905 13 residues pruned to eliminate duplicates Z: 14 9.667 2.052 0.190 0.506 0.923 0.462 CA 1.182 14 residues pruned to eliminate duplicates Z: 7 3.909 1.703 -0.090 0.677 1.000 0.500 C 0.874 7 residues pruned to eliminate duplicates Z: 6 3.097 1.762 -0.239 0.631 0.800 0.400 N 1.142 Z: 9 6.680 1.706 0.184 0.475 1.000 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 10 7.797 1.883 0.117 0.811 0.778 0.444 N 1.212 10 residues pruned to eliminate duplicates Z: 8 10.533 1.922 0.448 0.526 1.000 0.857 CB 1.394 12 residues pruned to eliminate duplicates Z: 6 5.942 1.684 0.013 0.723 1.000 0.400 CA 1.273 6 residues pruned to eliminate duplicates Z: 23 30.742 2.241 1.036 0.901 0.909 0.364 CB 1.128 23 residues pruned to eliminate duplicates Z: 6 2.822 1.445 0.666 0.440 0.800 0.600 CB 0.697 12 residues pruned to eliminate duplicates Z: 9 13.997 2.107 0.772 0.846 0.875 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 9 7.449 1.556 0.495 0.550 1.000 0.500 CA 1.078 9 residues pruned to eliminate duplicates Z: 22 33.166 2.012 0.849 0.816 1.000 0.667 CA 1.478 22 residues pruned to eliminate duplicates Z: 17 10.503 1.989 0.328 0.513 0.812 0.375 CB 1.207 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 28 26.650 2.191 0.548 0.816 0.889 0.704 CA 1.293 28 residues pruned to eliminate duplicates Z: 27 26.245 2.172 0.496 0.839 0.962 0.692 CA 1.230 27 residues pruned to eliminate duplicates Z: 29 26.543 2.112 0.649 0.799 0.964 0.571 CA 1.149 29 residues pruned to eliminate duplicates Z: 29 23.840 2.106 0.665 0.810 0.821 0.571 CA 1.194 28 residues pruned to eliminate duplicates Z: 10 20.027 2.346 0.544 0.888 1.000 0.556 CA 1.328 12 residues pruned to eliminate duplicates Z: 18 25.940 2.184 0.627 0.939 1.000 0.706 CA 1.230 18 residues pruned to eliminate duplicates Z: 26 33.387 2.192 0.659 0.835 1.000 0.440 CA 1.375 26 residues pruned to eliminate duplicates Z: 31 24.829 2.080 0.580 0.739 0.933 0.467 CA 1.193 31 residues pruned to eliminate duplicates Z: 27 31.564 2.168 0.649 0.835 0.923 0.500 CA 1.405 27 residues pruned to eliminate duplicates Z: 26 34.919 2.163 0.865 0.878 0.920 0.520 CA 1.366 26 residues pruned to eliminate duplicates Z: 27 31.918 2.076 0.750 0.857 0.962 0.538 CA 1.321 27 residues pruned to eliminate duplicates Z: 16 22.060 2.208 0.689 0.809 0.933 0.333 CA 1.250 16 residues pruned to eliminate duplicates Z: 28 26.233 2.128 0.646 0.801 0.815 0.556 CA 1.359 28 residues pruned to eliminate duplicates Z: 22 31.335 2.161 0.834 0.862 0.905 0.476 CA 1.400 22 residues pruned to eliminate duplicates Z: 28 32.911 2.157 0.770 0.818 0.889 0.630 CA 1.416 28 residues pruned to eliminate duplicates Z: 21 32.106 2.140 0.868 0.837 0.900 0.450 CA 1.493 20 residues pruned to eliminate duplicates Z: 8 14.269 1.903 0.945 0.767 0.857 0.429 CB 1.342 8 residues pruned to eliminate duplicates Z: 29 35.321 2.086 0.788 0.824 0.964 0.393 CA 1.402 28 residues pruned to eliminate duplicates Z: 12 23.385 1.918 0.910 0.777 1.000 0.364 CB 1.508 14 residues pruned to eliminate duplicates Z: 24 38.893 2.121 0.974 0.914 0.957 0.261 CB 1.431 24 residues pruned to eliminate duplicates Z: 26 30.873 2.091 0.810 0.818 0.960 0.320 CA 1.288 26 residues pruned to eliminate duplicates Z: 21 25.586 2.049 1.021 0.796 0.850 0.250 CA 1.253 21 residues pruned to eliminate duplicates Z: 12 17.293 2.050 0.606 0.780 0.818 0.273 CA 1.513 12 residues pruned to eliminate duplicates Z: 25 35.699 2.181 0.879 0.856 0.958 0.458 CA 1.369 25 residues pruned to eliminate duplicates Z: 22 23.566 2.041 0.774 0.794 0.810 0.190 CA 1.356 22 residues pruned to eliminate duplicates Z: 26 40.295 2.199 0.874 0.867 1.000 0.320 CA 1.431 26 residues pruned to eliminate duplicates Z: 10 4.272 1.760 0.101 0.183 0.889 0.444 CA 1.211 10 residues pruned to eliminate duplicates Z: 10 5.803 1.898 0.315 0.201 0.778 0.333 CA 1.422 8 residues pruned to eliminate duplicates Z: 7 2.529 1.685 0.159 0.211 0.833 0.333 CA 0.893 7 residues pruned to eliminate duplicates Z: 8 9.113 2.005 0.327 0.344 1.000 0.571 CB 1.533 9 residues pruned to eliminate duplicates Z: 6 3.675 1.518 0.574 0.348 0.800 0.800 CA 1.014 6 residues pruned to eliminate duplicates Z: 11 10.801 2.147 0.110 0.618 1.000 0.400 CA 1.282 11 residues pruned to eliminate duplicates Z: 10 11.490 2.160 0.313 0.559 1.000 0.778 CA 1.275 10 residues pruned to eliminate duplicates Z: 9 11.885 2.284 0.301 0.616 0.875 0.500 CA 1.449 9 residues pruned to eliminate duplicates Z: 10 13.584 2.160 0.358 0.615 0.889 0.556 CA 1.556 9 residues pruned to eliminate duplicates Z: 6 6.350 2.106 0.049 0.653 0.800 0.800 CA 1.393 6 residues pruned to eliminate duplicates Z: 10 12.693 2.236 0.209 0.663 0.889 0.667 CA 1.514 10 residues pruned to eliminate duplicates Z: 8 6.279 2.023 0.022 0.484 1.000 0.429 CB 1.166 8 residues pruned to eliminate duplicates Z: 9 8.384 1.943 0.359 0.602 1.000 0.500 CB 1.019 9 residues pruned to eliminate duplicates Z: 8 7.905 2.118 0.316 0.511 0.857 0.571 CB 1.236 8 residues pruned to eliminate duplicates Z: 7 12.958 2.144 0.537 0.712 1.000 0.833 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 12.495 2.122 0.603 0.613 1.000 0.667 CB 1.347 7 residues pruned to eliminate duplicates Z: 31 20.903 1.979 0.369 0.475 0.967 0.767 CB 1.494 31 residues pruned to eliminate duplicates Z: 6 7.899 1.941 0.395 0.439 1.000 0.600 N 1.388 6 residues pruned to eliminate duplicates Z: 21 12.982 1.916 0.359 0.497 0.800 0.700 CA 1.398 21 residues pruned to eliminate duplicates Z: 27 20.579 2.067 0.391 0.495 0.923 0.577 CB 1.527 29 residues pruned to eliminate duplicates Z: 6 4.903 1.779 0.416 0.467 1.000 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 7 11.388 1.995 0.386 0.745 1.000 0.833 CA 1.350 7 residues pruned to eliminate duplicates Z: 12 12.924 2.183 0.566 0.498 0.818 0.455 CA 1.397 12 residues pruned to eliminate duplicates Z: 30 23.267 2.084 0.545 0.432 0.897 0.483 CA 1.606 30 residues pruned to eliminate duplicates Z: 26 17.323 1.990 0.607 0.455 0.720 0.560 CA 1.576 26 residues pruned to eliminate duplicates Z: 26 18.665 2.067 0.696 0.441 0.760 0.520 CA 1.489 26 residues pruned to eliminate duplicates Z: 29 25.826 2.144 0.632 0.429 0.893 0.571 CB 1.682 29 residues pruned to eliminate duplicates Z: 29 26.060 2.148 0.632 0.431 0.893 0.464 CA 1.691 29 residues pruned to eliminate duplicates Z: 29 27.051 2.103 0.726 0.453 0.929 0.571 CA 1.591 29 residues pruned to eliminate duplicates Z: 28 26.857 2.048 0.786 0.455 0.889 0.556 CA 1.664 28 residues pruned to eliminate duplicates Z: 27 15.126 2.007 0.354 0.386 0.846 0.462 CA 1.456 27 residues pruned to eliminate duplicates Z: 27 22.299 2.102 0.566 0.472 0.923 0.615 CA 1.480 27 residues pruned to eliminate duplicates Z: 19 20.276 2.082 0.651 0.376 0.889 0.556 CA 1.786 19 residues pruned to eliminate duplicates Z: 19 17.403 1.975 0.666 0.379 0.833 0.500 CA 1.701 19 residues pruned to eliminate duplicates Z: 28 25.211 2.082 0.599 0.474 0.926 0.593 CA 1.617 28 residues pruned to eliminate duplicates Z: 18 20.907 2.192 0.751 0.439 0.824 0.529 CA 1.708 25 residues pruned to eliminate duplicates Z: 6 5.024 1.778 0.368 0.455 1.000 0.400 CA 0.968 6 residues pruned to eliminate duplicates Z: 13 12.605 2.253 0.104 0.629 0.917 0.500 CA 1.413 13 residues pruned to eliminate duplicates Z: 15 12.405 2.132 0.103 0.584 0.929 0.429 CA 1.401 15 residues pruned to eliminate duplicates Z: 15 10.328 2.171 0.074 0.523 0.857 0.714 CA 1.351 16 residues pruned to eliminate duplicates Z: 6 2.101 1.315 0.575 0.793 0.800 0.800 CA 0.438 6 residues pruned to eliminate duplicates Z: 9 7.101 1.840 0.353 0.641 1.000 0.500 CA 0.883 9 residues pruned to eliminate duplicates Z: 8 5.988 1.935 0.205 0.679 0.714 0.286 CA 1.153 8 residues pruned to eliminate duplicates Z: 8 5.687 1.917 0.084 0.682 0.714 0.286 CA 1.225 8 residues pruned to eliminate duplicates Z: 6 9.611 2.071 0.404 0.568 1.000 0.200 CA 1.384 6 residues pruned to eliminate duplicates Z: 10 8.291 1.774 -0.026 0.752 1.000 0.444 CA 1.277 10 residues pruned to eliminate duplicates Z: 6 5.551 2.072 0.050 0.712 0.800 0.400 CA 1.176 6 residues pruned to eliminate duplicates Z: 23 29.370 2.207 0.687 0.861 1.000 0.545 CA 1.235 23 residues pruned to eliminate duplicates Z: 26 33.035 2.212 0.825 0.851 0.960 0.760 CA 1.262 26 residues pruned to eliminate duplicates Z: 26 30.201 2.258 0.482 0.837 1.000 0.600 CA 1.350 26 residues pruned to eliminate duplicates Z: 25 30.304 2.173 0.571 0.747 1.000 0.708 CB 1.453 25 residues pruned to eliminate duplicates Z: 26 32.385 2.267 0.685 0.845 1.000 0.640 CA 1.260 26 residues pruned to eliminate duplicates Z: 25 33.580 2.245 0.701 0.908 0.958 0.583 CA 1.330 25 residues pruned to eliminate duplicates Z: 26 31.921 2.198 0.661 0.881 0.920 0.560 CB 1.376 26 residues pruned to eliminate duplicates Z: 27 30.626 2.216 0.645 0.830 0.962 0.615 CA 1.288 27 residues pruned to eliminate duplicates Z: 26 36.776 2.303 0.755 0.874 0.960 0.720 CB 1.380 26 residues pruned to eliminate duplicates Z: 21 31.278 2.291 0.657 0.917 1.000 0.550 CA 1.301 21 residues pruned to eliminate duplicates Z: 24 30.229 2.257 0.689 0.782 0.870 0.478 CA 1.484 24 residues pruned to eliminate duplicates Z: 27 30.365 2.206 0.644 0.832 0.923 0.654 CA 1.336 27 residues pruned to eliminate duplicates Z: 26 32.360 2.247 0.710 0.865 0.920 0.400 CB 1.341 26 residues pruned to eliminate duplicates Z: 26 31.202 2.258 0.542 0.857 0.960 0.560 CA 1.375 26 residues pruned to eliminate duplicates Z: 27 27.729 2.246 0.536 0.808 0.885 0.500 CA 1.362 27 residues pruned to eliminate duplicates Z: 24 27.367 2.184 0.789 0.786 0.913 0.391 CA 1.244 24 residues pruned to eliminate duplicates Z: 26 35.090 2.257 0.754 0.885 0.920 0.600 CB 1.392 26 residues pruned to eliminate duplicates Z: 25 39.419 2.267 0.899 0.916 1.000 0.375 CB 1.320 25 residues pruned to eliminate duplicates Z: 27 34.693 2.265 0.744 0.836 0.962 0.577 CB 1.340 27 residues pruned to eliminate duplicates Z: 25 38.710 2.299 0.756 0.901 1.000 0.625 CB 1.397 25 residues pruned to eliminate duplicates Z: 27 33.195 2.223 0.731 0.797 0.962 0.615 CA 1.357 27 residues pruned to eliminate duplicates Z: 28 23.371 2.199 0.697 0.807 0.852 0.370 CB 1.082 28 residues pruned to eliminate duplicates Z: 27 32.665 2.174 0.943 0.825 0.923 0.385 CB 1.241 27 residues pruned to eliminate duplicates Z: 25 34.122 2.240 0.966 0.899 0.958 0.583 CB 1.179 25 residues pruned to eliminate duplicates Z: 11 7.849 1.803 0.175 0.778 0.800 0.400 CA 1.147 11 residues pruned to eliminate duplicates Z: 9 10.278 1.938 0.197 0.830 1.000 0.625 N 1.177 9 residues pruned to eliminate duplicates Z: 9 8.472 1.936 0.098 0.735 0.875 0.500 N 1.305 9 residues pruned to eliminate duplicates Z: 8 11.537 2.160 0.344 0.795 0.857 0.714 N 1.353 8 residues pruned to eliminate duplicates Z: 9 12.473 2.159 0.212 0.817 0.875 0.625 N 1.463 9 residues pruned to eliminate duplicates Z: 8 12.583 2.163 0.217 0.854 1.000 0.857 N 1.335 8 residues pruned to eliminate duplicates Z: 8 11.457 2.184 0.262 0.816 0.857 0.571 N 1.394 8 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 25 B: 26 C: 6 D: 10 E: 29 F: 33 G: 16 H: 9 I: 8 CC for partial structure against native data = 19.81 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.613, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.744, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.752, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.757, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.760, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.763, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.764, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.766, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.767, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1481 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 19.274 2.260 0.348 0.522 0.882 0.647 CB 1.702 B: 27 27.501 2.169 0.485 0.491 0.962 0.731 CB 1.759 14 residues pruned to eliminate duplicates C: 30 24.702 2.143 0.534 0.533 0.828 0.517 CB 1.632 30 residues pruned to eliminate duplicates D: 25 28.339 2.245 0.563 0.896 0.875 0.458 CB 1.349 E: 14 12.950 2.081 0.504 0.533 0.692 0.615 CA 1.605 14 residues pruned to eliminate duplicates F: 11 11.705 2.082 0.379 0.530 0.900 0.700 CA 1.391 G: 12 10.687 2.137 0.375 0.501 0.909 0.636 CA 1.205 H: 25 29.661 2.243 0.663 0.881 0.958 0.500 CB 1.227 25 residues pruned to eliminate duplicates I: 14 14.298 2.098 0.185 0.466 0.923 0.538 CA 1.789 14 residues pruned to eliminate duplicates J: 25 26.355 2.196 0.559 0.858 0.958 0.625 CA 1.207 25 residues pruned to eliminate duplicates K: 15 9.591 2.062 0.215 0.487 0.857 0.786 CA 1.209 13 residues pruned to eliminate duplicates L: 9 4.132 1.652 0.273 0.396 0.750 0.625 CB 1.034 M: 18 19.004 2.141 0.532 0.367 0.941 0.529 CB 1.723 18 residues pruned to eliminate duplicates N: 8 9.058 2.096 0.081 0.743 0.857 0.857 CA 1.419 O: 26 25.835 2.080 0.624 0.457 0.960 0.440 CA 1.666 26 residues pruned to eliminate duplicates P: 9 11.202 2.097 0.181 0.639 0.875 0.875 CA 1.605 9 residues pruned to eliminate duplicates Q: 10 5.792 1.851 0.012 0.364 0.778 0.556 CB 1.533 7 residues pruned to eliminate duplicates R: 12 14.789 1.949 0.545 0.548 0.818 0.636 O 1.727 12 residues pruned to eliminate duplicates S: 15 11.780 1.830 0.439 0.408 0.929 0.500 CA 1.418 11 residues pruned to eliminate duplicates T: 22 17.974 2.211 0.257 0.900 0.952 0.762 CA 1.058 22 residues pruned to eliminate duplicates U: 9 5.768 1.843 0.186 0.450 0.875 0.875 CA 1.123 8 residues pruned to eliminate duplicates V: 29 22.754 2.048 0.423 0.579 0.893 0.786 CB 1.531 W: 30 19.155 2.069 0.249 0.471 0.897 0.552 CA 1.581 30 residues pruned to eliminate duplicates X: 30 23.272 2.022 0.431 0.538 0.931 0.759 N 1.545 29 residues pruned to eliminate duplicates Y: 21 13.563 2.059 0.322 0.389 0.800 0.600 N 1.567 21 residues pruned to eliminate duplicates Z: 11 10.837 2.061 0.421 0.541 0.800 0.400 CA 1.405 11 residues pruned to eliminate duplicates Z: 7 3.072 1.723 0.074 0.696 0.833 0.667 CB 0.680 7 residues pruned to eliminate duplicates Z: 10 8.078 1.975 0.163 0.512 0.889 0.444 CA 1.304 9 residues pruned to eliminate duplicates Z: 10 6.784 1.786 0.656 0.464 0.778 0.667 CB 1.020 10 residues pruned to eliminate duplicates Z: 10 12.984 2.013 0.501 0.677 0.889 0.778 CB 1.369 10 residues pruned to eliminate duplicates Z: 29 20.484 2.046 0.250 0.543 0.929 0.750 CB 1.564 29 residues pruned to eliminate duplicates 6 1.349 1.306 0.210 0.283 0.800 0.400 N 0.610 ? Z: 23 28.615 2.225 0.670 0.908 0.909 0.591 CB 1.283 24 residues pruned to eliminate duplicates Z: 12 12.518 2.181 0.224 0.644 0.909 0.636 CA 1.360 12 residues pruned to eliminate duplicates Z: 15 10.670 1.813 0.426 0.384 0.929 0.500 CB 1.343 15 residues pruned to eliminate duplicates Z: 21 17.515 2.095 0.547 0.409 0.800 0.500 CA 1.661 21 residues pruned to eliminate duplicates Z: 11 9.045 2.007 0.494 0.500 0.800 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 11 13.159 2.087 0.454 0.617 0.900 0.500 CA 1.365 13 residues pruned to eliminate duplicates Z: 10 17.919 2.151 0.776 0.882 1.000 0.889 CA 1.131 Z: 29 21.486 2.087 0.287 0.505 0.929 0.714 CB 1.620 29 residues pruned to eliminate duplicates Z: 18 23.678 2.020 0.818 0.894 0.824 0.176 CA 1.362 6 residues pruned to eliminate duplicates Z: 20 26.131 2.165 0.954 0.929 1.000 0.895 CA 0.991 18 residues pruned to eliminate duplicates Z: 9 11.668 2.056 0.589 0.607 0.875 0.625 CA 1.304 Z: 10 6.955 1.814 0.248 0.595 0.778 0.667 N 1.202 10 residues pruned to eliminate duplicates Z: 34 24.711 2.184 0.397 0.412 0.939 0.455 CA 1.646 37 residues pruned to eliminate duplicates Z: 16 12.939 2.122 0.516 0.925 0.933 0.800 CA 0.781 16 residues pruned to eliminate duplicates Z: 11 8.429 1.785 0.475 0.750 0.700 0.400 N 1.156 9 residues pruned to eliminate duplicates Z: 7 5.546 1.795 -0.115 0.553 1.000 0.833 C 1.354 Z: 34 27.314 2.197 0.491 0.460 0.909 0.545 CA 1.663 34 residues pruned to eliminate duplicates Z: 20 23.716 1.960 0.841 0.926 1.000 0.421 CA 1.057 20 residues pruned to eliminate duplicates Z: 8 2.883 1.813 0.345 0.335 0.714 0.286 CA 0.749 8 residues pruned to eliminate duplicates Z: 20 14.882 1.919 0.316 0.550 0.947 0.684 N 1.359 20 residues pruned to eliminate duplicates Z: 20 19.797 2.052 0.470 0.805 0.895 0.526 CA 1.289 20 residues pruned to eliminate duplicates Z: 10 8.056 2.076 0.154 0.655 0.889 0.444 CA 1.091 10 residues pruned to eliminate duplicates Z: 12 8.581 1.919 0.655 0.460 0.909 0.545 CA 0.933 12 residues pruned to eliminate duplicates Z: 30 28.378 2.219 0.513 0.492 0.897 0.586 CB 1.765 30 residues pruned to eliminate duplicates Z: 24 28.512 2.089 0.779 0.852 0.957 0.565 CA 1.237 24 residues pruned to eliminate duplicates Z: 21 23.966 2.101 0.795 0.892 0.950 0.600 CB 1.074 21 residues pruned to eliminate duplicates Z: 17 11.591 1.862 0.415 0.497 0.875 0.688 CA 1.261 17 residues pruned to eliminate duplicates Z: 25 18.658 2.008 0.399 0.859 0.875 0.500 CA 1.140 25 residues pruned to eliminate duplicates Z: 12 11.275 1.958 0.378 0.492 0.909 0.455 CB 1.397 12 residues pruned to eliminate duplicates Z: 23 24.451 1.979 0.661 0.848 0.955 0.364 CA 1.232 23 residues pruned to eliminate duplicates Z: 17 16.259 1.950 0.473 0.512 0.812 0.625 CA 1.721 14 residues pruned to eliminate duplicates Z: 21 26.143 2.034 0.900 0.870 0.900 0.600 CA 1.227 21 residues pruned to eliminate duplicates Z: 25 22.844 2.210 0.388 0.877 0.958 0.542 CB 1.152 25 residues pruned to eliminate duplicates Z: 6 2.841 1.825 -0.002 0.375 0.600 0.400 CA 1.329 6 residues pruned to eliminate duplicates Z: 12 6.301 1.834 0.387 0.447 0.818 0.273 CB 0.963 12 residues pruned to eliminate duplicates Z: 31 18.235 1.912 0.367 0.524 0.867 0.667 CA 1.435 31 residues pruned to eliminate duplicates Z: 13 14.804 2.273 0.283 0.835 0.917 0.583 CA 1.198 13 residues pruned to eliminate duplicates Z: 24 33.872 2.119 0.907 0.892 0.957 0.478 CA 1.313 26 residues pruned to eliminate duplicates Z: 11 11.993 2.089 0.399 0.876 0.900 0.600 CB 1.048 11 residues pruned to eliminate duplicates Z: 13 14.891 2.107 0.552 0.895 0.917 0.500 CB 1.028 12 residues pruned to eliminate duplicates Z: 22 19.188 2.190 0.262 0.904 1.000 0.524 CA 1.080 22 residues pruned to eliminate duplicates Z: 15 12.410 1.832 0.579 0.412 0.786 0.500 O 1.600 15 residues pruned to eliminate duplicates Z: 9 9.571 1.896 0.227 0.803 1.000 0.750 CA 1.116 8 residues pruned to eliminate duplicates Z: 8 6.003 1.773 0.107 0.667 0.857 0.714 CB 1.155 8 residues pruned to eliminate duplicates Z: 9 17.333 1.850 0.872 0.872 1.000 0.500 CA 1.290 9 residues pruned to eliminate duplicates Z: 21 20.935 2.012 0.529 0.871 0.900 0.400 CA 1.233 21 residues pruned to eliminate duplicates Z: 7 4.721 1.850 -0.038 0.601 1.000 1.000 CB 0.984 7 residues pruned to eliminate duplicates Z: 24 17.952 2.001 0.379 0.527 0.913 0.739 CB 1.447 24 residues pruned to eliminate duplicates Z: 9 4.602 1.800 -0.121 0.565 1.000 0.625 CA 0.965 9 residues pruned to eliminate duplicates Z: 20 20.236 1.913 0.585 0.836 0.895 0.526 CA 1.280 20 residues pruned to eliminate duplicates Z: 20 12.007 2.109 0.340 0.347 0.684 0.316 CA 1.683 20 residues pruned to eliminate duplicates Z: 18 19.444 1.880 0.735 0.870 0.882 0.412 CA 1.197 17 residues pruned to eliminate duplicates Z: 21 25.107 1.994 0.672 0.884 0.950 0.700 CA 1.281 21 residues pruned to eliminate duplicates Z: 15 15.517 2.119 0.381 0.830 0.786 0.286 CA 1.357 15 residues pruned to eliminate duplicates Z: 24 21.644 2.152 0.473 0.871 0.957 0.870 CA 1.086 24 residues pruned to eliminate duplicates Z: 8 3.667 1.585 0.350 0.236 0.857 0.571 N 1.027 Z: 22 21.039 1.965 0.670 0.838 0.857 0.667 CA 1.220 22 residues pruned to eliminate duplicates Z: 24 21.001 2.116 0.433 0.898 1.000 0.870 CA 1.033 24 residues pruned to eliminate duplicates Z: 14 9.981 2.035 0.502 0.899 0.846 0.538 CB 0.765 14 residues pruned to eliminate duplicates Z: 9 8.267 1.971 0.395 0.791 0.750 0.750 CA 1.097 9 residues pruned to eliminate duplicates Z: 9 2.216 1.562 0.416 0.062 0.875 0.125 CA 0.720 9 residues pruned to eliminate duplicates Z: 8 6.072 2.023 0.362 0.597 0.857 0.429 CB 0.886 8 residues pruned to eliminate duplicates Z: 21 15.805 1.996 0.293 0.503 0.900 0.550 CA 1.517 21 residues pruned to eliminate duplicates Z: 8 4.832 1.810 0.154 0.318 0.857 0.429 CA 1.247 Z: 21 21.295 2.134 0.572 0.838 0.950 0.850 CA 1.117 21 residues pruned to eliminate duplicates Z: 9 9.590 1.779 0.711 0.478 0.750 0.625 CA 1.519 9 residues pruned to eliminate duplicates Z: 14 20.429 1.999 0.822 0.580 0.923 0.615 CA 1.560 14 residues pruned to eliminate duplicates Z: 9 15.730 2.175 0.771 0.748 1.000 0.625 CA 1.157 9 residues pruned to eliminate duplicates Z: 22 24.249 2.119 0.578 0.922 0.952 0.810 CB 1.169 22 residues pruned to eliminate duplicates Z: 11 11.887 2.147 0.150 0.929 1.000 1.000 CA 1.065 11 residues pruned to eliminate duplicates Z: 12 8.691 1.966 0.272 0.519 0.909 0.636 CA 1.132 12 residues pruned to eliminate duplicates Z: 16 9.593 2.030 0.022 0.409 0.933 0.467 CB 1.406 16 residues pruned to eliminate duplicates Z: 6 2.499 1.469 0.006 0.322 0.800 0.600 O 1.149 Z: 15 16.758 2.102 0.567 0.428 0.857 0.643 CB 1.708 19 residues pruned to eliminate duplicates Z: 19 9.808 1.756 0.298 0.413 0.778 0.444 CB 1.427 12 residues pruned to eliminate duplicates Z: 10 16.564 1.934 0.450 0.693 1.000 0.778 CA 1.649 17 residues pruned to eliminate duplicates Z: 6 8.332 1.861 0.316 0.641 1.000 0.600 CB 1.333 Z: 6 8.831 2.187 0.130 0.803 1.000 0.800 CA 1.227 6 residues pruned to eliminate duplicates Z: 24 22.024 2.074 0.487 0.833 0.913 0.609 CA 1.224 24 residues pruned to eliminate duplicates Z: 20 23.886 2.124 0.557 0.844 0.947 0.737 CA 1.302 20 residues pruned to eliminate duplicates Z: 21 13.598 1.936 0.407 0.425 0.850 0.600 CB 1.420 21 residues pruned to eliminate duplicates Z: 10 8.954 1.857 0.316 0.623 1.000 0.778 CA 1.088 10 residues pruned to eliminate duplicates Z: 19 19.259 2.162 0.761 0.905 0.889 0.611 CB 0.955 19 residues pruned to eliminate duplicates Z: 10 7.623 1.728 0.316 0.811 0.889 0.667 CA 0.958 9 residues pruned to eliminate duplicates Z: 7 5.022 1.881 0.336 0.260 0.833 0.500 CA 1.288 7 residues pruned to eliminate duplicates Z: 7 4.771 1.658 -0.036 0.850 1.000 1.000 CA 0.903 Z: 15 10.004 2.057 0.199 0.424 0.857 0.571 CA 1.369 13 residues pruned to eliminate duplicates Z: 6 2.454 1.460 0.157 0.457 0.800 0.800 CB 0.848 Z: 10 18.371 2.155 0.775 0.881 0.889 0.333 CA 1.304 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 26.151 2.155 0.716 0.715 0.913 0.609 CA 1.329 21 residues pruned to eliminate duplicates Z: 26 23.565 2.162 0.450 0.902 0.960 0.680 CA 1.117 28 residues pruned to eliminate duplicates Z: 24 26.825 2.232 0.722 0.890 0.913 0.609 CA 1.147 24 residues pruned to eliminate duplicates Z: 25 31.151 2.243 0.715 0.889 0.958 0.833 CB 1.242 25 residues pruned to eliminate duplicates Z: 27 29.016 2.191 0.640 0.830 0.962 0.423 CA 1.238 27 residues pruned to eliminate duplicates Z: 26 36.000 2.226 0.780 0.888 1.000 0.560 CA 1.309 26 residues pruned to eliminate duplicates Z: 24 28.162 2.249 0.479 0.921 0.957 0.391 CA 1.299 24 residues pruned to eliminate duplicates Z: 25 30.069 2.254 0.685 0.909 0.917 0.583 CA 1.251 25 residues pruned to eliminate duplicates Z: 25 32.461 2.251 0.780 0.919 0.958 0.417 CA 1.216 26 residues pruned to eliminate duplicates Z: 24 30.892 2.229 0.803 0.901 0.870 0.391 CB 1.315 24 residues pruned to eliminate duplicates Z: 24 31.472 2.235 0.723 0.890 0.913 0.478 CB 1.342 24 residues pruned to eliminate duplicates Z: 26 33.470 2.240 0.796 0.867 0.960 0.360 CA 1.268 26 residues pruned to eliminate duplicates Z: 26 27.680 2.230 0.448 0.854 0.960 0.400 CA 1.319 26 residues pruned to eliminate duplicates Z: 25 26.493 2.217 0.703 0.874 0.875 0.458 CB 1.191 25 residues pruned to eliminate duplicates Z: 26 31.296 2.235 0.770 0.858 0.960 0.760 CA 1.214 26 residues pruned to eliminate duplicates Z: 14 19.315 2.125 0.862 0.910 1.000 0.538 CB 0.960 14 residues pruned to eliminate duplicates Z: 25 25.325 2.208 0.686 0.862 0.875 0.417 CB 1.165 24 residues pruned to eliminate duplicates Z: 25 33.221 2.289 0.718 0.893 0.958 0.583 CB 1.292 26 residues pruned to eliminate duplicates Z: 15 23.138 2.249 0.896 0.903 1.000 0.714 CB 1.033 15 residues pruned to eliminate duplicates Z: 9 21.168 2.206 1.118 0.899 0.875 0.750 CB 1.308 9 residues pruned to eliminate duplicates Z: 25 31.710 2.235 0.859 0.875 0.917 0.542 CB 1.237 25 residues pruned to eliminate duplicates Z: 26 23.655 2.164 0.592 0.826 0.840 0.440 CB 1.233 26 residues pruned to eliminate duplicates Z: 25 29.071 2.217 0.733 0.868 0.875 0.542 CB 1.290 25 residues pruned to eliminate duplicates Z: 17 15.370 2.183 0.615 0.734 1.000 0.750 CA 0.883 17 residues pruned to eliminate duplicates Z: 7 4.793 2.151 0.528 0.583 0.833 0.667 CA 0.660 6 residues pruned to eliminate duplicates Z: 25 31.324 2.132 0.732 0.895 1.000 0.500 CA 1.241 26 residues pruned to eliminate duplicates Z: 25 36.736 2.136 0.865 0.892 1.000 0.542 CA 1.353 25 residues pruned to eliminate duplicates Z: 22 23.585 2.074 0.459 0.882 0.952 0.619 CA 1.292 22 residues pruned to eliminate duplicates Z: 23 23.011 2.061 0.827 0.774 0.955 0.545 CA 1.071 23 residues pruned to eliminate duplicates Z: 21 24.678 2.072 0.836 0.764 0.950 0.300 CA 1.208 21 residues pruned to eliminate duplicates Z: 21 18.692 2.064 0.557 0.663 0.900 0.250 CA 1.243 21 residues pruned to eliminate duplicates Z: 25 36.088 2.168 0.849 0.903 0.958 0.375 CA 1.366 24 residues pruned to eliminate duplicates Z: 23 22.228 1.949 0.612 0.853 0.909 0.409 CA 1.227 23 residues pruned to eliminate duplicates Z: 18 29.198 2.176 1.181 0.927 0.882 0.412 CA 1.185 18 residues pruned to eliminate duplicates Z: 12 23.112 2.180 0.964 0.749 1.000 0.182 CA 1.302 12 residues pruned to eliminate duplicates Z: 19 28.117 2.116 0.880 0.850 0.889 0.333 CA 1.388 19 residues pruned to eliminate duplicates Z: 20 33.830 2.158 0.895 0.877 0.947 0.526 CA 1.455 20 residues pruned to eliminate duplicates Z: 22 23.991 1.987 0.915 0.771 0.857 0.381 CA 1.264 22 residues pruned to eliminate duplicates Z: 22 34.886 2.087 0.971 0.849 0.952 0.571 CA 1.441 22 residues pruned to eliminate duplicates Z: 24 40.146 2.149 1.069 0.887 1.000 0.522 CA 1.357 26 residues pruned to eliminate duplicates Z: 20 32.776 2.129 0.965 0.893 0.895 0.368 CA 1.442 20 residues pruned to eliminate duplicates Z: 24 30.626 2.092 0.759 0.870 0.957 0.217 CA 1.324 24 residues pruned to eliminate duplicates Z: 24 37.506 2.125 0.948 0.900 0.957 0.087 CA 1.410 24 residues pruned to eliminate duplicates Z: 11 19.272 1.965 0.791 0.814 0.900 0.300 CA 1.465 11 residues pruned to eliminate duplicates Z: 21 21.282 2.068 0.788 0.786 0.850 0.200 CA 1.178 21 residues pruned to eliminate duplicates Z: 21 31.303 2.093 0.961 0.864 0.950 0.400 CA 1.316 21 residues pruned to eliminate duplicates Z: 20 29.824 2.140 0.887 0.866 0.947 0.526 CA 1.310 20 residues pruned to eliminate duplicates Z: 7 5.831 2.124 0.213 0.132 1.000 0.333 CB 1.462 7 residues pruned to eliminate duplicates Z: 9 8.422 1.883 0.543 0.277 1.000 0.250 CB 1.318 8 residues pruned to eliminate duplicates Z: 7 4.398 1.786 0.513 0.306 1.000 0.500 CA 0.824 7 residues pruned to eliminate duplicates Z: 12 8.062 1.738 0.456 0.278 0.909 0.364 CA 1.358 8 residues pruned to eliminate duplicates Z: 6 2.938 1.567 0.119 0.330 0.800 0.800 CA 1.129 6 residues pruned to eliminate duplicates Z: 11 12.638 2.133 0.339 0.588 1.000 0.600 CA 1.286 11 residues pruned to eliminate duplicates Z: 12 11.247 2.096 0.006 0.581 1.000 0.545 CA 1.488 12 residues pruned to eliminate duplicates Z: 12 11.291 2.093 0.313 0.518 0.909 0.636 CA 1.339 12 residues pruned to eliminate duplicates Z: 6 4.631 1.895 0.054 0.539 1.000 0.400 CB 0.997 5 residues pruned to eliminate duplicates Z: 6 2.873 1.346 0.963 0.387 0.600 0.600 CA 0.913 6 residues pruned to eliminate duplicates Z: 31 18.163 1.992 0.358 0.484 0.867 0.567 CB 1.437 31 residues pruned to eliminate duplicates Z: 30 18.620 2.002 0.270 0.431 0.931 0.655 N 1.570 30 residues pruned to eliminate duplicates Z: 21 15.981 2.089 0.460 0.455 0.900 0.700 N 1.363 21 residues pruned to eliminate duplicates Z: 21 15.428 2.099 0.327 0.467 0.850 0.750 N 1.507 21 residues pruned to eliminate duplicates Z: 31 19.293 2.021 0.339 0.410 0.933 0.533 N 1.532 31 residues pruned to eliminate duplicates Z: 6 3.934 1.598 0.083 0.346 1.000 0.800 CA 1.201 6 residues pruned to eliminate duplicates Z: 21 16.722 2.039 0.404 0.457 0.900 0.650 N 1.516 21 residues pruned to eliminate duplicates Z: 21 17.261 2.020 0.376 0.509 0.900 0.750 CA 1.530 21 residues pruned to eliminate duplicates Z: 21 18.889 2.054 0.447 0.502 0.900 0.600 CA 1.576 22 residues pruned to eliminate duplicates Z: 7 4.065 1.563 0.300 0.553 0.833 0.667 CA 0.930 7 residues pruned to eliminate duplicates Z: 6 2.701 1.913 0.268 0.389 1.000 0.600 CA 0.560 6 residues pruned to eliminate duplicates Z: 34 26.361 2.205 0.469 0.459 0.879 0.515 CA 1.680 34 residues pruned to eliminate duplicates Z: 6 6.014 1.920 0.699 0.100 1.000 0.200 C 1.374 6 residues pruned to eliminate duplicates Z: 33 26.542 2.204 0.535 0.462 0.906 0.594 CA 1.591 33 residues pruned to eliminate duplicates Z: 6 5.028 1.688 0.911 0.231 1.000 0.400 CA 0.954 6 residues pruned to eliminate duplicates Z: 12 20.129 2.037 0.797 0.529 0.909 0.545 CA 1.771 12 residues pruned to eliminate duplicates Z: 19 18.827 2.011 0.709 0.412 0.889 0.556 CA 1.593 19 residues pruned to eliminate duplicates Z: 15 13.641 1.996 0.489 0.458 0.786 0.643 CA 1.629 15 residues pruned to eliminate duplicates Z: 12 18.244 1.978 0.884 0.583 0.818 0.636 CA 1.667 12 residues pruned to eliminate duplicates Z: 31 24.277 2.100 0.419 0.475 0.933 0.600 CA 1.634 29 residues pruned to eliminate duplicates Z: 6 4.777 1.749 0.453 0.446 1.000 0.400 CA 0.888 7 residues pruned to eliminate duplicates Z: 6 5.397 1.711 0.229 0.475 1.000 0.600 CA 1.178 6 residues pruned to eliminate duplicates Z: 14 10.236 2.024 0.256 0.508 0.846 0.538 CA 1.309 14 residues pruned to eliminate duplicates Z: 14 10.671 2.208 0.062 0.512 0.923 0.462 CA 1.351 14 residues pruned to eliminate duplicates Z: 17 5.725 1.810 0.034 0.320 0.812 0.312 CB 1.147 30 residues pruned to eliminate duplicates Z: 6 2.680 1.827 -0.066 0.100 0.800 0.000 C 1.463 Z: 9 12.382 1.937 0.462 0.727 1.000 0.125 CA 1.260 7 residues pruned to eliminate duplicates Z: 9 10.978 1.876 0.280 0.771 1.000 0.500 CB 1.271 9 residues pruned to eliminate duplicates Z: 8 7.932 1.966 0.055 0.802 1.000 0.571 CA 1.110 8 residues pruned to eliminate duplicates Z: 10 7.133 1.906 -0.002 0.501 0.889 0.556 CA 1.405 9 residues pruned to eliminate duplicates Z: 8 11.745 1.927 0.422 0.781 1.000 0.714 N 1.265 10 residues pruned to eliminate duplicates Z: 9 12.507 1.903 0.426 0.777 1.000 0.625 CA 1.276 8 residues pruned to eliminate duplicates Z: 8 7.739 1.913 0.355 0.748 0.857 0.571 CA 1.055 8 residues pruned to eliminate duplicates Z: 9 10.626 1.955 0.505 0.767 0.875 0.875 CA 1.151 9 residues pruned to eliminate duplicates Z: 8 11.507 1.979 0.441 0.813 1.000 0.714 CA 1.162 8 residues pruned to eliminate duplicates Z: 9 6.399 1.988 0.252 0.681 0.750 0.375 CA 1.026 9 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 25 B: 24 C: 7 D: 10 E: 29 F: 34 G: 9 H: 9 CC for partial structure against native data = 17.31 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.757, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.766, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.770, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.772, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.773, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.774, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.775, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.775, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1532 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 19.507 2.113 0.479 0.452 0.842 0.632 CB 1.786 B: 34 20.587 2.201 0.324 0.450 0.818 0.545 CB 1.582 19 residues pruned to eliminate duplicates C: 10 13.405 2.150 0.475 0.554 0.889 0.778 CA 1.504 10 residues pruned to eliminate duplicates D: 32 27.298 2.213 0.349 0.504 0.935 0.613 CA 1.748 35 residues pruned to eliminate duplicates E: 11 13.475 2.112 0.294 0.532 1.000 0.500 CA 1.510 F: 28 19.352 2.049 0.391 0.522 0.889 0.741 CA 1.439 G: 10 11.819 2.202 0.314 0.880 0.889 0.667 CB 1.110 H: 14 10.373 1.927 0.125 0.631 0.923 0.538 CB 1.271 I: 12 14.126 2.099 0.462 0.468 0.909 0.545 CA 1.577 12 residues pruned to eliminate duplicates J: 14 16.939 2.166 0.908 0.893 1.000 0.769 CA 0.816 K: 24 28.445 2.258 0.661 0.882 0.957 0.522 CA 1.196 9 residues pruned to eliminate duplicates L: 17 17.530 2.163 0.617 0.838 0.938 0.438 CB 0.999 17 residues pruned to eliminate duplicates M: 25 28.377 2.248 0.571 0.869 0.917 0.458 CA 1.306 25 residues pruned to eliminate duplicates N: 9 4.157 1.660 0.327 0.323 0.625 0.500 O 1.297 O: 14 11.207 1.932 0.381 0.459 0.846 0.538 CA 1.435 14 residues pruned to eliminate duplicates P: 12 15.484 1.991 0.559 0.526 0.909 0.455 CB 1.612 12 residues pruned to eliminate duplicates Q: 21 23.166 2.244 0.482 0.870 0.900 0.850 CA 1.264 21 residues pruned to eliminate duplicates R: 7 6.647 2.101 0.442 0.414 1.000 0.667 CA 0.980 7 residues pruned to eliminate duplicates S: 12 14.442 2.121 0.297 0.491 0.909 0.545 CA 1.756 12 residues pruned to eliminate duplicates T: 22 28.336 2.149 0.701 0.870 0.905 0.476 CA 1.366 11 residues pruned to eliminate duplicates U: 22 12.663 1.976 0.277 0.518 0.905 0.619 N 1.189 22 residues pruned to eliminate duplicates V: 11 21.402 2.248 0.792 0.910 1.000 0.500 CA 1.191 11 residues pruned to eliminate duplicates W: 32 15.903 1.919 0.297 0.421 0.903 0.645 N 1.380 32 residues pruned to eliminate duplicates X: 24 26.264 2.196 0.562 0.855 0.957 0.652 CA 1.232 24 residues pruned to eliminate duplicates Y: 14 12.733 2.220 0.339 0.835 0.846 0.462 CA 1.051 14 residues pruned to eliminate duplicates Z: 7 9.081 2.181 0.273 0.545 1.000 0.667 CA 1.277 7 residues pruned to eliminate duplicates Z: 31 25.973 2.230 0.316 0.474 0.933 0.600 CA 1.778 31 residues pruned to eliminate duplicates Z: 12 21.075 1.979 0.818 0.889 1.000 0.545 CA 1.271 13 residues pruned to eliminate duplicates Z: 17 22.706 2.218 0.662 0.838 0.812 0.625 CB 1.416 17 residues pruned to eliminate duplicates Z: 10 8.026 2.122 0.376 0.587 0.778 0.667 CA 1.084 10 residues pruned to eliminate duplicates Z: 12 18.393 1.911 0.674 0.843 0.909 0.727 CA 1.420 10 residues pruned to eliminate duplicates Z: 25 27.799 2.231 0.610 0.875 0.875 0.667 CB 1.313 25 residues pruned to eliminate duplicates Z: 10 5.208 1.850 0.249 0.413 0.778 0.333 CB 1.058 10 residues pruned to eliminate duplicates Z: 9 5.654 1.927 0.060 0.243 0.875 0.500 CA 1.505 Z: 8 8.157 1.939 0.165 0.475 1.000 0.571 CA 1.399 8 residues pruned to eliminate duplicates Z: 10 9.920 1.892 0.024 0.840 1.000 0.778 CA 1.274 10 residues pruned to eliminate duplicates Z: 6 5.131 1.840 0.550 0.399 0.800 0.600 CA 1.118 9 residues pruned to eliminate duplicates Z: 21 27.842 2.099 0.681 0.833 0.950 0.500 CB 1.393 21 residues pruned to eliminate duplicates Z: 11 9.246 2.113 0.306 0.537 0.800 0.400 CA 1.277 11 residues pruned to eliminate duplicates Z: 7 4.134 1.531 0.477 0.502 0.667 0.500 N 1.118 7 residues pruned to eliminate duplicates Z: 11 10.699 1.947 0.646 0.832 0.600 0.200 CB 1.321 11 residues pruned to eliminate duplicates Z: 20 25.839 2.173 0.588 0.880 0.947 0.789 CA 1.314 20 residues pruned to eliminate duplicates Z: 18 19.405 2.063 0.580 0.778 0.941 0.588 CA 1.200 18 residues pruned to eliminate duplicates Z: 26 27.528 2.066 0.712 0.875 0.960 0.640 CA 1.179 26 residues pruned to eliminate duplicates Z: 21 13.231 1.955 0.263 0.580 0.900 0.650 N 1.233 21 residues pruned to eliminate duplicates Z: 8 6.604 1.863 0.284 0.721 0.857 0.429 CA 0.998 Z: 36 25.036 2.139 0.432 0.469 0.886 0.543 CA 1.610 36 residues pruned to eliminate duplicates Z: 11 11.682 2.100 0.240 0.502 1.000 0.700 CA 1.417 11 residues pruned to eliminate duplicates Z: 14 10.773 1.908 0.315 0.520 0.923 0.538 CA 1.265 12 residues pruned to eliminate duplicates Z: 12 3.805 1.766 0.116 0.364 0.727 0.273 CB 0.926 12 residues pruned to eliminate duplicates Z: 18 22.940 2.070 0.781 0.848 0.882 0.235 CA 1.268 19 residues pruned to eliminate duplicates Z: 7 6.868 2.058 -0.203 0.761 1.000 0.667 CA 1.357 6 residues pruned to eliminate duplicates Z: 9 9.433 1.920 0.657 0.579 1.000 0.875 CB 0.972 Z: 21 20.641 2.249 0.321 0.860 0.950 0.400 CA 1.203 21 residues pruned to eliminate duplicates Z: 7 6.195 1.899 0.436 0.780 0.667 0.500 CA 1.087 7 residues pruned to eliminate duplicates Z: 7 8.103 2.110 0.024 0.752 1.000 0.667 N 1.223 Z: 25 25.938 2.274 0.527 0.860 0.917 0.792 CA 1.223 25 residues pruned to eliminate duplicates Z: 21 15.394 2.071 0.344 0.524 0.900 0.750 N 1.341 21 residues pruned to eliminate duplicates Z: 10 21.264 2.258 0.988 0.921 1.000 0.778 CA 1.112 10 residues pruned to eliminate duplicates Z: 18 12.828 2.025 0.480 0.385 0.765 0.529 CA 1.533 18 residues pruned to eliminate duplicates Z: 26 26.459 2.167 0.556 0.924 0.960 0.640 CB 1.148 26 residues pruned to eliminate duplicates Z: 12 14.515 2.015 0.478 0.757 0.818 0.182 CA 1.428 12 residues pruned to eliminate duplicates Z: 11 14.358 2.072 0.382 0.650 0.900 0.700 CA 1.533 11 residues pruned to eliminate duplicates Z: 6 2.339 1.750 0.048 0.298 0.600 0.400 C 1.192 Z: 8 11.993 2.084 0.323 0.821 1.000 0.857 CA 1.245 7 residues pruned to eliminate duplicates Z: 13 9.024 1.834 0.445 0.477 1.000 0.583 CA 1.006 13 residues pruned to eliminate duplicates Z: 10 18.034 2.222 0.750 0.870 1.000 0.778 CB 1.128 10 residues pruned to eliminate duplicates Z: 21 15.714 2.106 0.395 0.493 0.850 0.650 CA 1.417 21 residues pruned to eliminate duplicates Z: 24 22.889 2.230 0.448 0.825 0.913 0.478 CA 1.223 24 residues pruned to eliminate duplicates Z: 12 17.472 2.000 0.465 0.783 1.000 0.636 CA 1.402 12 residues pruned to eliminate duplicates Z: 25 26.235 2.217 0.520 0.851 0.917 0.625 CA 1.284 25 residues pruned to eliminate duplicates Z: 30 20.059 1.998 0.471 0.458 0.931 0.552 CB 1.421 28 residues pruned to eliminate duplicates Z: 27 21.254 2.091 0.533 0.836 0.846 0.385 CB 1.150 27 residues pruned to eliminate duplicates Z: 19 12.669 1.994 0.350 0.471 0.889 0.667 N 1.285 19 residues pruned to eliminate duplicates Z: 9 4.396 1.728 0.120 0.685 0.625 0.375 CB 1.084 9 residues pruned to eliminate duplicates Z: 29 27.448 2.260 0.502 0.472 0.929 0.500 CB 1.693 32 residues pruned to eliminate duplicates Z: 10 11.133 2.157 0.181 0.879 1.000 1.000 CA 1.056 10 residues pruned to eliminate duplicates Z: 25 28.787 2.212 0.673 0.894 0.917 0.625 CA 1.242 25 residues pruned to eliminate duplicates Z: 21 22.901 2.141 0.514 0.879 0.950 0.450 CA 1.206 21 residues pruned to eliminate duplicates Z: 10 9.864 2.072 0.556 0.829 0.889 0.556 CB 0.863 10 residues pruned to eliminate duplicates Z: 24 25.584 2.234 0.478 0.873 0.913 0.565 CB 1.290 25 residues pruned to eliminate duplicates Z: 11 9.981 2.076 0.414 0.475 0.900 0.400 CA 1.225 11 residues pruned to eliminate duplicates Z: 21 17.590 2.168 0.544 0.878 0.800 0.500 CB 1.066 20 residues pruned to eliminate duplicates Z: 6 3.580 1.692 -0.097 0.717 1.000 1.000 CB 0.861 Z: 25 25.627 2.139 0.468 0.871 0.958 0.542 CA 1.267 25 residues pruned to eliminate duplicates Z: 25 24.605 2.252 0.442 0.871 0.917 0.417 CB 1.231 25 residues pruned to eliminate duplicates Z: 20 27.850 2.222 1.072 0.917 0.895 0.263 CB 1.095 20 residues pruned to eliminate duplicates Z: 9 5.473 1.685 0.132 0.557 0.875 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 8 9.859 1.948 0.583 0.745 0.857 0.857 CA 1.133 7 residues pruned to eliminate duplicates Z: 18 18.995 2.174 0.438 0.488 0.882 0.647 CA 1.690 18 residues pruned to eliminate duplicates Z: 12 18.011 2.103 0.414 0.653 0.909 0.545 CA 1.742 12 residues pruned to eliminate duplicates Z: 8 10.451 2.041 1.036 0.661 0.857 0.857 CA 0.955 8 residues pruned to eliminate duplicates Z: 6 5.493 1.699 0.191 0.532 1.000 0.600 N 1.177 Z: 24 20.576 2.108 0.495 0.875 1.000 0.696 CA 0.990 24 residues pruned to eliminate duplicates Z: 16 16.440 2.167 0.330 0.586 0.933 0.800 CA 1.452 15 residues pruned to eliminate duplicates Z: 7 5.667 1.878 0.026 0.544 0.833 0.500 CB 1.380 Z: 24 19.586 2.050 0.448 0.540 0.957 0.565 N 1.384 24 residues pruned to eliminate duplicates Z: 21 26.263 2.187 0.624 0.897 0.900 0.600 CB 1.315 21 residues pruned to eliminate duplicates Z: 6 3.693 1.413 0.249 0.489 1.000 0.400 CB 0.946 6 residues pruned to eliminate duplicates Z: 23 22.231 2.110 0.392 0.623 0.955 0.864 N 1.506 23 residues pruned to eliminate duplicates Z: 25 35.896 2.181 0.988 0.901 0.958 0.667 CA 1.259 25 residues pruned to eliminate duplicates Z: 25 24.969 2.183 0.560 0.875 0.917 0.375 CB 1.188 25 residues pruned to eliminate duplicates Z: 6 2.272 1.568 -0.117 0.630 0.800 0.600 N 0.812 4 residues pruned to eliminate duplicates Z: 9 4.889 1.836 0.151 0.297 0.875 0.375 CA 1.173 9 residues pruned to eliminate duplicates 6 1.401 1.430 -0.017 0.541 0.800 0.400 CB 0.535 ? 7 1.546 1.375 0.543 0.388 0.500 0.333 CA 0.670 ? Z: 17 13.896 2.176 0.303 0.923 1.000 0.875 CA 0.861 17 residues pruned to eliminate duplicates Z: 19 13.652 1.929 0.444 0.537 0.944 0.778 N 1.179 19 residues pruned to eliminate duplicates Z: 14 11.135 1.986 0.439 0.354 0.846 0.462 CB 1.495 14 residues pruned to eliminate duplicates 6 1.697 1.343 0.279 0.499 0.600 0.600 O 0.738 ? Using tripeptides from previous cycle as seeds Z: 25 27.925 2.238 0.590 0.842 0.958 0.625 CA 1.245 24 residues pruned to eliminate duplicates Z: 20 24.450 2.320 0.460 0.864 0.842 0.421 CB 1.441 21 residues pruned to eliminate duplicates Z: 25 31.548 2.298 0.748 0.887 0.875 0.500 CA 1.321 25 residues pruned to eliminate duplicates Z: 25 30.289 2.260 0.682 0.854 0.917 0.417 CA 1.310 25 residues pruned to eliminate duplicates Z: 25 31.819 2.265 0.725 0.857 0.958 0.458 CA 1.278 26 residues pruned to eliminate duplicates Z: 24 25.308 2.268 0.406 0.882 0.913 0.565 CA 1.311 24 residues pruned to eliminate duplicates Z: 26 29.231 2.242 0.709 0.882 0.920 0.640 CA 1.200 25 residues pruned to eliminate duplicates Z: 20 25.582 2.302 0.480 0.863 0.947 0.421 CA 1.334 20 residues pruned to eliminate duplicates Z: 23 27.876 2.294 0.627 0.912 0.909 0.636 CA 1.241 23 residues pruned to eliminate duplicates Z: 27 30.256 2.210 0.760 0.831 0.923 0.538 CA 1.242 27 residues pruned to eliminate duplicates Z: 26 32.678 2.260 0.649 0.876 1.000 0.520 CA 1.274 26 residues pruned to eliminate duplicates Z: 26 28.996 2.236 0.606 0.848 0.960 0.520 CA 1.248 26 residues pruned to eliminate duplicates Z: 26 27.390 2.232 0.658 0.815 0.960 0.440 CB 1.172 26 residues pruned to eliminate duplicates Z: 25 23.875 2.281 0.331 0.868 0.917 0.458 CB 1.280 25 residues pruned to eliminate duplicates Z: 24 29.436 2.282 0.690 0.868 0.913 0.522 CA 1.274 24 residues pruned to eliminate duplicates Z: 26 28.490 2.253 0.651 0.857 0.880 0.560 CB 1.283 26 residues pruned to eliminate duplicates Z: 26 30.002 2.233 0.739 0.866 0.880 0.520 CA 1.285 26 residues pruned to eliminate duplicates Z: 26 21.341 2.218 0.523 0.823 0.760 0.400 CB 1.257 26 residues pruned to eliminate duplicates Z: 15 17.891 2.202 0.887 0.879 0.929 0.643 CB 0.899 15 residues pruned to eliminate duplicates Z: 26 23.681 2.213 0.727 0.829 0.800 0.480 CB 1.165 26 residues pruned to eliminate duplicates Z: 25 35.558 2.283 0.832 0.908 0.917 0.458 CB 1.344 25 residues pruned to eliminate duplicates Z: 14 22.741 2.197 0.949 0.931 0.923 0.769 CB 1.115 14 residues pruned to eliminate duplicates Z: 21 20.153 2.185 0.454 0.881 0.900 0.450 CB 1.142 21 residues pruned to eliminate duplicates Z: 26 30.354 2.156 0.667 0.868 1.000 0.640 CA 1.235 25 residues pruned to eliminate duplicates Z: 10 27.816 2.329 1.268 0.923 1.000 0.778 CA 1.234 10 residues pruned to eliminate duplicates Z: 18 23.633 2.216 1.054 0.885 1.000 0.588 CA 0.910 18 residues pruned to eliminate duplicates Z: 21 22.262 2.207 0.841 0.838 0.950 0.400 CA 0.964 21 residues pruned to eliminate duplicates Z: 10 22.557 2.366 0.964 0.914 0.889 0.333 CA 1.287 10 residues pruned to eliminate duplicates Z: 6 14.785 2.367 1.146 0.849 0.800 0.400 CA 1.206 6 residues pruned to eliminate duplicates Z: 20 18.343 2.221 0.675 0.832 0.947 0.579 CA 0.896 20 residues pruned to eliminate duplicates Z: 16 14.405 2.179 0.686 0.790 0.867 0.600 CA 0.905 16 residues pruned to eliminate duplicates Z: 19 14.796 2.207 0.570 0.802 0.833 0.333 CA 0.927 19 residues pruned to eliminate duplicates Z: 13 10.791 1.968 0.999 0.793 0.750 0.500 CA 0.817 13 residues pruned to eliminate duplicates Z: 20 23.650 2.083 0.745 0.858 0.947 0.579 CA 1.160 20 residues pruned to eliminate duplicates Z: 17 18.642 2.091 0.914 0.797 0.938 0.625 CA 0.957 17 residues pruned to eliminate duplicates Z: 23 34.452 2.191 0.933 0.902 0.955 0.409 CA 1.296 23 residues pruned to eliminate duplicates Z: 26 34.048 2.189 0.746 0.876 1.000 0.360 CA 1.295 26 residues pruned to eliminate duplicates Z: 19 24.897 2.145 0.830 0.829 0.889 0.500 CA 1.266 19 residues pruned to eliminate duplicates Z: 26 30.078 2.158 0.760 0.794 0.920 0.360 CA 1.330 26 residues pruned to eliminate duplicates Z: 21 29.208 2.066 0.936 0.890 1.000 0.550 CA 1.175 21 residues pruned to eliminate duplicates Z: 12 26.034 2.111 0.812 0.815 1.000 0.182 CA 1.561 12 residues pruned to eliminate duplicates Z: 17 22.967 2.097 0.692 0.836 0.938 0.375 CA 1.293 17 residues pruned to eliminate duplicates Z: 21 28.052 2.144 0.763 0.832 0.950 0.400 CA 1.311 21 residues pruned to eliminate duplicates Z: 7 7.928 2.022 0.376 0.656 0.667 0.333 CB 1.510 7 residues pruned to eliminate duplicates Z: 16 13.301 1.926 0.388 0.736 0.733 0.267 CB 1.417 16 residues pruned to eliminate duplicates Z: 17 6.728 1.611 0.581 0.204 0.875 0.375 CB 1.072 6 residues pruned to eliminate duplicates Z: 6 6.888 2.179 0.196 0.296 1.000 0.000 CA 1.485 6 residues pruned to eliminate duplicates Z: 10 6.127 1.915 0.277 0.296 0.889 0.444 CB 1.181 10 residues pruned to eliminate duplicates Z: 9 11.619 2.130 0.192 0.539 1.000 0.625 CA 1.558 9 residues pruned to eliminate duplicates Z: 12 8.927 2.102 0.019 0.551 0.818 0.545 CA 1.461 12 residues pruned to eliminate duplicates Z: 11 9.431 2.149 0.128 0.471 0.900 0.600 CA 1.408 11 residues pruned to eliminate duplicates Z: 11 9.843 1.980 0.318 0.501 0.900 0.600 CA 1.324 11 residues pruned to eliminate duplicates Z: 12 11.996 2.098 0.265 0.537 1.000 0.455 CA 1.315 12 residues pruned to eliminate duplicates Z: 11 11.923 2.113 0.376 0.460 1.000 0.600 CA 1.351 11 residues pruned to eliminate duplicates Z: 12 13.399 2.060 0.537 0.531 0.909 0.455 CA 1.361 12 residues pruned to eliminate duplicates Z: 7 5.022 1.459 0.625 0.402 1.000 0.667 CA 0.958 7 residues pruned to eliminate duplicates Z: 29 27.368 2.121 0.501 0.554 0.964 0.714 CB 1.599 30 residues pruned to eliminate duplicates Z: 6 4.206 1.661 0.741 0.339 0.800 0.600 CA 0.969 6 residues pruned to eliminate duplicates Z: 16 14.181 2.008 0.432 0.507 0.933 0.667 CA 1.354 16 residues pruned to eliminate duplicates Z: 30 21.869 2.074 0.473 0.503 0.931 0.690 N 1.424 30 residues pruned to eliminate duplicates Z: 19 21.015 2.184 0.423 0.537 0.944 0.556 N 1.627 19 residues pruned to eliminate duplicates Z: 13 7.469 1.889 0.292 0.379 0.833 0.500 CB 1.206 11 residues pruned to eliminate duplicates Z: 6 4.069 2.170 0.138 0.274 0.800 0.600 CA 1.191 4 residues pruned to eliminate duplicates Z: 7 4.336 1.634 0.344 0.471 1.000 0.667 CB 0.831 7 residues pruned to eliminate duplicates Z: 33 24.667 2.217 0.404 0.427 0.875 0.531 CB 1.727 33 residues pruned to eliminate duplicates Z: 34 27.263 2.236 0.470 0.475 0.879 0.545 CB 1.685 34 residues pruned to eliminate duplicates Z: 19 17.814 2.242 0.243 0.530 0.944 0.667 CB 1.549 17 residues pruned to eliminate duplicates Z: 6 2.052 1.731 0.219 0.265 0.800 0.400 CA 0.711 6 residues pruned to eliminate duplicates Z: 34 25.596 2.235 0.405 0.463 0.848 0.545 CA 1.737 35 residues pruned to eliminate duplicates Z: 7 5.049 1.752 0.139 0.308 1.000 0.667 CA 1.279 7 residues pruned to eliminate duplicates Z: 35 24.116 2.221 0.307 0.472 0.912 0.618 CA 1.608 35 residues pruned to eliminate duplicates Z: 29 27.032 2.227 0.529 0.466 0.893 0.536 CB 1.740 29 residues pruned to eliminate duplicates Z: 19 20.154 2.217 0.516 0.420 0.889 0.556 CA 1.727 19 residues pruned to eliminate duplicates Z: 35 20.413 2.179 0.287 0.450 0.853 0.647 CA 1.541 34 residues pruned to eliminate duplicates Z: 6 4.803 1.793 0.769 0.286 0.800 0.200 CA 1.078 6 residues pruned to eliminate duplicates Z: 15 20.071 2.135 0.435 0.537 0.929 0.643 CA 1.819 15 residues pruned to eliminate duplicates Z: 14 24.841 2.260 0.656 0.537 0.923 0.692 CA 1.924 14 residues pruned to eliminate duplicates Z: 13 18.333 1.987 0.678 0.537 0.917 0.583 O 1.670 13 residues pruned to eliminate duplicates Z: 12 20.246 2.191 0.647 0.589 0.909 0.636 CA 1.708 12 residues pruned to eliminate duplicates Z: 11 17.869 2.277 0.594 0.674 0.800 0.800 CA 1.659 11 residues pruned to eliminate duplicates Z: 16 21.403 2.138 0.748 0.528 0.867 0.400 CA 1.659 16 residues pruned to eliminate duplicates Z: 19 18.697 2.124 0.580 0.454 0.778 0.611 CB 1.771 19 residues pruned to eliminate duplicates Z: 14 18.952 2.082 0.671 0.527 0.923 0.615 CB 1.593 14 residues pruned to eliminate duplicates Z: 31 19.993 2.053 0.329 0.440 0.867 0.500 CA 1.641 31 residues pruned to eliminate duplicates Z: 10 9.512 1.970 0.453 0.750 0.889 0.222 CA 0.997 10 residues pruned to eliminate duplicates Z: 8 9.133 2.044 0.435 0.722 1.000 0.143 CA 0.963 8 residues pruned to eliminate duplicates Z: 10 9.269 1.824 0.336 0.748 0.889 0.333 CB 1.143 10 residues pruned to eliminate duplicates Z: 8 6.608 2.002 -0.080 0.653 1.000 0.286 CB 1.177 8 residues pruned to eliminate duplicates Z: 10 7.373 2.009 0.022 0.510 0.889 0.333 CA 1.333 9 residues pruned to eliminate duplicates Z: 9 10.073 1.915 0.590 0.688 0.875 0.125 CB 1.125 9 residues pruned to eliminate duplicates Z: 7 7.810 2.182 0.052 0.600 0.833 0.167 CB 1.515 7 residues pruned to eliminate duplicates Z: 9 11.161 2.015 0.354 0.641 1.000 0.625 N 1.267 8 residues pruned to eliminate duplicates Z: 9 10.656 2.117 0.263 0.765 0.875 0.500 CA 1.274 9 residues pruned to eliminate duplicates Z: 10 11.353 2.040 0.159 0.698 1.000 0.667 CA 1.336 10 residues pruned to eliminate duplicates Z: 11 8.802 2.010 0.243 0.678 0.900 0.700 CA 1.050 11 residues pruned to eliminate duplicates Z: 10 9.116 1.953 0.197 0.774 0.889 0.556 CA 1.147 10 residues pruned to eliminate duplicates Z: 10 10.991 2.034 0.349 0.701 1.000 0.889 CA 1.111 10 residues pruned to eliminate duplicates Z: 9 12.318 2.164 0.319 0.810 1.000 0.750 CA 1.164 10 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 25 B: 26 C: 7 D: 10 E: 29 F: 34 G: 9 H: 9 CC for partial structure against native data = 17.47 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.762, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.769, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.772, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.774, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.775, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.775, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.775, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.776, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1518 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 15.878 2.161 0.360 0.540 0.786 0.571 CA 1.767 B: 33 22.263 2.168 0.286 0.426 0.906 0.531 CB 1.682 15 residues pruned to eliminate duplicates C: 34 17.884 2.098 0.362 0.394 0.818 0.485 CA 1.490 34 residues pruned to eliminate duplicates D: 8 10.935 2.299 -0.038 0.702 1.000 0.714 CB 1.554 8 residues pruned to eliminate duplicates E: 11 7.387 2.093 -0.055 0.448 0.900 0.600 CA 1.384 F: 8 7.889 2.107 0.086 0.474 1.000 0.857 CA 1.338 8 residues pruned to eliminate duplicates G: 12 9.946 2.128 0.191 0.826 0.818 0.636 CA 1.090 H: 11 12.709 2.089 0.467 0.623 1.000 0.700 CA 1.167 11 residues pruned to eliminate duplicates I: 25 29.868 2.117 0.678 0.882 0.917 0.583 CA 1.355 J: 22 12.461 1.954 0.195 0.492 0.857 0.571 N 1.370 K: 26 29.942 2.188 0.717 0.872 0.920 0.360 CA 1.263 12 residues pruned to eliminate duplicates L: 8 12.533 1.869 0.504 0.803 1.000 0.857 N 1.293 M: 11 7.391 1.821 0.252 0.585 0.800 0.600 N 1.181 11 residues pruned to eliminate duplicates N: 9 4.622 1.882 -0.024 0.458 0.875 0.625 CB 1.062 O: 20 21.494 2.263 0.333 0.894 1.000 0.632 CA 1.173 20 residues pruned to eliminate duplicates P: 9 12.403 2.173 0.397 0.840 0.875 0.500 CB 1.232 9 residues pruned to eliminate duplicates Q: 34 21.366 2.140 0.423 0.377 0.818 0.515 CA 1.704 34 residues pruned to eliminate duplicates R: 26 27.400 2.153 0.552 0.858 0.920 0.680 CA 1.313 25 residues pruned to eliminate duplicates S: 8 7.526 1.870 0.029 0.709 0.857 0.857 CB 1.428 9 residues pruned to eliminate duplicates T: 11 16.429 2.101 0.294 0.694 0.900 0.700 CA 1.778 11 residues pruned to eliminate duplicates U: 20 17.451 2.196 0.282 0.878 0.895 0.526 CA 1.153 20 residues pruned to eliminate duplicates V: 13 8.104 1.712 0.467 0.366 1.000 0.500 CA 1.075 W: 24 14.328 2.093 0.462 0.336 0.826 0.348 CA 1.414 24 residues pruned to eliminate duplicates X: 26 18.265 1.992 0.414 0.498 0.920 0.640 CB 1.412 28 residues pruned to eliminate duplicates Y: 12 6.700 1.790 0.093 0.602 0.818 0.636 CB 1.145 12 residues pruned to eliminate duplicates Z: 11 17.186 1.961 0.474 0.830 1.000 0.400 N 1.413 11 residues pruned to eliminate duplicates Z: 22 23.311 2.102 0.448 0.877 0.905 0.619 CB 1.342 22 residues pruned to eliminate duplicates Z: 9 9.292 2.103 0.028 0.795 1.000 0.625 N 1.174 Z: 14 15.984 2.202 0.447 0.793 0.923 0.692 CA 1.165 14 residues pruned to eliminate duplicates Z: 21 17.561 2.190 0.436 0.828 0.850 0.800 CA 1.106 21 residues pruned to eliminate duplicates Z: 10 11.093 1.904 0.250 0.838 1.000 0.889 CA 1.161 9 residues pruned to eliminate duplicates Z: 11 16.537 2.048 0.211 0.791 1.000 0.700 N 1.634 11 residues pruned to eliminate duplicates Z: 7 2.693 1.717 0.231 0.242 0.667 0.333 CB 1.051 7 residues pruned to eliminate duplicates Z: 23 19.596 2.179 0.301 0.832 0.955 0.773 CA 1.158 23 residues pruned to eliminate duplicates Z: 13 5.682 1.602 0.215 0.510 0.750 0.500 CB 1.113 13 residues pruned to eliminate duplicates Z: 7 3.413 1.636 0.083 0.538 0.667 0.500 CB 1.136 Z: 18 15.899 2.206 0.486 0.361 0.824 0.412 CA 1.658 18 residues pruned to eliminate duplicates Z: 11 5.161 1.828 0.043 0.458 0.900 0.400 CA 0.994 11 residues pruned to eliminate duplicates Z: 24 15.961 2.192 0.234 0.855 0.826 0.652 CA 1.098 24 residues pruned to eliminate duplicates Z: 9 7.520 2.092 0.226 0.508 0.750 0.750 CA 1.372 8 residues pruned to eliminate duplicates Z: 10 10.459 1.842 0.447 0.624 0.889 0.778 CA 1.309 10 residues pruned to eliminate duplicates Z: 23 12.338 1.974 0.397 0.395 0.864 0.545 N 1.234 24 residues pruned to eliminate duplicates Z: 35 18.803 2.138 0.337 0.446 0.794 0.500 CA 1.501 35 residues pruned to eliminate duplicates Z: 23 22.532 2.220 0.379 0.890 0.955 0.455 CB 1.182 23 residues pruned to eliminate duplicates Z: 6 4.466 2.047 -0.240 0.751 0.800 0.400 CA 1.282 Z: 11 20.726 2.261 0.862 0.884 1.000 0.500 CA 1.125 11 residues pruned to eliminate duplicates Z: 8 5.545 1.804 0.410 0.340 0.857 0.429 CA 1.144 Z: 7 4.377 1.874 0.771 0.268 0.667 0.500 CB 1.052 9 residues pruned to eliminate duplicates Z: 10 9.811 1.727 0.395 0.589 1.000 0.667 CB 1.247 Z: 20 27.545 2.064 0.701 0.889 0.947 0.737 CA 1.368 20 residues pruned to eliminate duplicates Z: 12 19.410 2.006 0.594 0.837 1.000 0.909 CB 1.369 12 residues pruned to eliminate duplicates Z: 24 22.863 2.200 0.359 0.866 0.957 0.652 CA 1.220 24 residues pruned to eliminate duplicates Z: 26 25.378 2.168 0.461 0.853 0.960 0.600 CA 1.233 26 residues pruned to eliminate duplicates Z: 25 25.420 2.229 0.401 0.894 0.958 0.750 CA 1.244 25 residues pruned to eliminate duplicates Z: 12 15.576 2.041 0.462 0.776 0.909 0.545 CB 1.357 12 residues pruned to eliminate duplicates Z: 11 17.853 2.205 0.346 0.678 1.000 0.900 CA 1.615 11 residues pruned to eliminate duplicates Z: 10 7.182 1.800 -0.036 0.808 1.000 0.667 CA 1.054 10 residues pruned to eliminate duplicates Z: 25 23.423 2.091 0.352 0.872 1.000 0.833 CA 1.232 25 residues pruned to eliminate duplicates Z: 21 18.627 2.090 0.387 0.855 0.900 0.600 CA 1.179 21 residues pruned to eliminate duplicates Z: 34 26.239 2.155 0.454 0.394 0.939 0.545 CA 1.735 34 residues pruned to eliminate duplicates Z: 11 9.786 2.112 0.334 0.557 0.900 0.600 CA 1.154 12 residues pruned to eliminate duplicates Z: 30 21.206 1.994 0.376 0.542 0.931 0.655 CB 1.479 30 residues pruned to eliminate duplicates Z: 25 26.931 2.223 0.486 0.907 0.958 0.750 CB 1.234 25 residues pruned to eliminate duplicates Z: 12 15.031 2.263 0.278 0.890 0.909 0.818 CA 1.240 12 residues pruned to eliminate duplicates Z: 11 12.194 2.140 0.338 0.526 1.000 0.500 CA 1.314 11 residues pruned to eliminate duplicates Z: 18 7.301 1.762 0.318 0.436 0.765 0.471 CA 1.065 18 residues pruned to eliminate duplicates Z: 15 11.001 1.756 0.533 0.571 0.929 0.429 CB 1.098 15 residues pruned to eliminate duplicates Z: 17 11.990 1.958 0.909 0.793 0.812 0.500 CA 0.764 17 residues pruned to eliminate duplicates Z: 23 20.041 2.109 0.468 0.850 0.955 0.682 CA 1.071 23 residues pruned to eliminate duplicates Z: 12 13.528 1.987 0.214 0.832 1.000 0.818 CA 1.269 12 residues pruned to eliminate duplicates Z: 9 3.675 1.617 -0.194 0.652 1.000 0.375 CB 0.865 9 residues pruned to eliminate duplicates Z: 12 11.304 1.875 0.765 0.811 0.909 0.545 CB 0.864 12 residues pruned to eliminate duplicates Z: 13 18.206 2.135 0.850 0.871 0.917 0.500 CB 1.059 14 residues pruned to eliminate duplicates Z: 7 6.267 1.864 -0.029 0.513 1.000 0.833 O 1.395 7 residues pruned to eliminate duplicates Z: 8 6.289 1.675 0.609 0.391 0.714 0.571 N 1.385 5 residues pruned to eliminate duplicates Z: 15 15.418 2.199 0.296 0.565 0.857 0.571 CA 1.585 15 residues pruned to eliminate duplicates Z: 35 22.839 2.147 0.297 0.438 0.912 0.647 CB 1.645 35 residues pruned to eliminate duplicates Z: 26 18.433 2.024 0.365 0.515 0.880 0.560 CA 1.494 25 residues pruned to eliminate duplicates Z: 13 17.604 2.201 0.549 0.896 0.917 0.583 CB 1.165 13 residues pruned to eliminate duplicates Z: 9 11.193 1.912 0.236 0.705 1.000 0.875 CA 1.390 10 residues pruned to eliminate duplicates Z: 33 25.757 2.239 0.487 0.441 0.875 0.562 CA 1.661 33 residues pruned to eliminate duplicates Z: 24 25.612 2.242 0.493 0.901 0.957 0.435 CA 1.191 24 residues pruned to eliminate duplicates Z: 7 7.531 2.081 0.113 0.666 1.000 0.500 N 1.138 7 residues pruned to eliminate duplicates Z: 25 15.358 1.798 0.272 0.554 0.958 0.625 N 1.357 25 residues pruned to eliminate duplicates Z: 33 26.786 2.155 0.558 0.455 0.906 0.594 CA 1.630 34 residues pruned to eliminate duplicates Z: 21 11.340 1.970 0.299 0.378 0.800 0.550 CB 1.411 21 residues pruned to eliminate duplicates Z: 7 4.192 1.534 -0.213 0.526 1.000 0.500 O 1.382 Z: 26 25.587 2.109 0.530 0.856 0.920 0.640 CA 1.271 26 residues pruned to eliminate duplicates Z: 14 14.580 1.967 0.572 0.628 1.000 0.769 N 1.160 14 residues pruned to eliminate duplicates Z: 30 18.006 1.969 0.314 0.534 0.862 0.690 CB 1.450 29 residues pruned to eliminate duplicates Z: 7 3.044 1.712 -0.155 0.636 1.000 0.667 CB 0.757 Z: 26 20.960 2.165 0.349 0.900 0.920 0.560 CA 1.114 26 residues pruned to eliminate duplicates Z: 23 23.660 2.217 0.547 0.852 0.909 0.545 CA 1.197 23 residues pruned to eliminate duplicates Z: 14 4.146 1.687 -0.052 0.445 0.923 0.462 CB 0.824 Z: 9 7.088 1.631 0.572 0.440 0.875 0.625 O 1.188 8 residues pruned to eliminate duplicates Z: 15 6.836 1.809 0.377 0.410 0.786 0.571 CA 1.026 15 residues pruned to eliminate duplicates Z: 11 9.593 1.883 0.599 0.407 0.900 0.700 CA 1.234 11 residues pruned to eliminate duplicates Z: 7 2.450 1.469 0.125 0.535 0.667 0.333 CB 0.877 7 residues pruned to eliminate duplicates Z: 19 13.521 2.145 0.223 0.885 0.778 0.389 CB 1.128 19 residues pruned to eliminate duplicates Z: 7 10.427 2.212 0.096 0.730 1.000 1.000 CA 1.427 7 residues pruned to eliminate duplicates Z: 15 14.791 2.053 0.529 0.775 0.929 0.571 CA 1.063 15 residues pruned to eliminate duplicates Z: 26 23.724 2.024 0.787 0.806 0.960 0.600 CA 1.047 26 residues pruned to eliminate duplicates Z: 7 4.136 1.850 0.014 0.393 1.000 0.333 CA 1.009 6 1.788 1.579 0.261 0.476 0.600 0.600 CA 0.686 ? Z: 25 24.990 2.102 0.569 0.852 0.917 0.625 CA 1.249 25 residues pruned to eliminate duplicates Z: 10 13.389 2.073 0.542 0.838 0.889 0.333 CA 1.174 10 residues pruned to eliminate duplicates Z: 10 6.145 1.844 0.292 0.508 0.889 0.556 N 0.960 10 residues pruned to eliminate duplicates Z: 7 4.341 1.810 0.349 0.670 0.833 0.833 CA 0.744 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 32.322 2.276 0.794 0.878 0.917 0.542 CA 1.279 25 residues pruned to eliminate duplicates Z: 25 20.731 2.254 0.349 0.860 0.875 0.458 CA 1.170 25 residues pruned to eliminate duplicates Z: 24 29.220 2.264 0.713 0.894 0.957 0.391 CA 1.178 24 residues pruned to eliminate duplicates Z: 25 28.321 2.267 0.636 0.877 0.917 0.667 CA 1.235 25 residues pruned to eliminate duplicates Z: 18 18.691 2.182 0.560 0.709 0.941 0.235 CB 1.171 18 residues pruned to eliminate duplicates Z: 26 25.032 2.183 0.482 0.858 0.960 0.480 CA 1.187 26 residues pruned to eliminate duplicates Z: 26 28.233 2.230 0.676 0.836 0.960 0.560 CB 1.179 26 residues pruned to eliminate duplicates Z: 18 19.407 2.188 0.520 0.692 0.941 0.353 CB 1.261 17 residues pruned to eliminate duplicates Z: 24 26.166 2.257 0.463 0.881 0.913 0.522 CA 1.311 24 residues pruned to eliminate duplicates Z: 27 26.306 2.163 0.686 0.846 0.885 0.538 CB 1.188 27 residues pruned to eliminate duplicates Z: 26 24.310 2.217 0.517 0.851 0.840 0.440 CB 1.274 26 residues pruned to eliminate duplicates Z: 22 20.123 2.179 0.381 0.866 0.857 0.333 CA 1.247 22 residues pruned to eliminate duplicates Z: 26 27.144 2.233 0.571 0.837 0.920 0.600 CB 1.258 26 residues pruned to eliminate duplicates Z: 13 15.280 2.208 0.566 0.892 0.833 0.583 CB 1.099 13 residues pruned to eliminate duplicates Z: 13 17.765 2.213 0.697 0.838 0.917 0.417 CB 1.113 13 residues pruned to eliminate duplicates Z: 26 23.910 2.204 0.524 0.817 0.920 0.440 CA 1.175 26 residues pruned to eliminate duplicates Z: 26 30.036 2.232 0.757 0.851 0.920 0.560 CB 1.232 26 residues pruned to eliminate duplicates Z: 26 23.031 2.167 0.421 0.850 0.920 0.400 CB 1.205 26 residues pruned to eliminate duplicates Z: 25 26.619 2.249 0.701 0.873 0.833 0.375 CB 1.242 25 residues pruned to eliminate duplicates Z: 20 35.256 2.309 0.846 0.910 1.000 0.632 CA 1.346 20 residues pruned to eliminate duplicates Z: 25 30.339 2.257 0.641 0.857 0.917 0.500 CA 1.344 25 residues pruned to eliminate duplicates Z: 26 29.874 2.219 0.682 0.851 0.920 0.440 CB 1.287 26 residues pruned to eliminate duplicates Z: 25 22.814 2.194 0.638 0.862 0.792 0.417 CB 1.202 24 residues pruned to eliminate duplicates Z: 25 28.582 2.136 0.471 0.883 1.000 0.708 CA 1.342 25 residues pruned to eliminate duplicates Z: 12 18.965 2.246 0.674 0.880 1.000 0.727 CA 1.102 12 residues pruned to eliminate duplicates Z: 20 22.431 2.070 0.817 0.819 1.000 0.526 CA 1.037 20 residues pruned to eliminate duplicates Z: 22 19.858 2.112 0.791 0.827 0.952 0.810 CA 0.907 22 residues pruned to eliminate duplicates Z: 25 28.438 2.168 0.648 0.849 0.958 0.625 CA 1.258 25 residues pruned to eliminate duplicates Z: 28 29.809 2.063 0.823 0.837 0.963 0.667 CA 1.184 28 residues pruned to eliminate duplicates Z: 15 16.302 2.179 0.919 0.777 0.857 0.571 CA 0.952 15 residues pruned to eliminate duplicates Z: 25 36.666 2.184 0.856 0.905 1.000 0.625 CA 1.315 25 residues pruned to eliminate duplicates Z: 24 27.401 2.177 0.522 0.856 0.957 0.652 CA 1.330 24 residues pruned to eliminate duplicates Z: 21 25.759 2.148 1.100 0.851 0.950 0.750 CA 0.995 21 residues pruned to eliminate duplicates Z: 19 22.112 2.155 0.996 0.832 0.889 0.722 CA 1.023 19 residues pruned to eliminate duplicates Z: 23 18.995 2.076 0.624 0.831 0.955 0.500 CA 0.945 23 residues pruned to eliminate duplicates Z: 25 31.106 2.173 0.694 0.899 1.000 0.542 CA 1.233 25 residues pruned to eliminate duplicates Z: 26 31.985 2.123 0.794 0.851 1.000 0.440 CA 1.243 26 residues pruned to eliminate duplicates Z: 21 28.424 2.084 0.868 0.860 0.950 0.850 CA 1.264 21 residues pruned to eliminate duplicates Z: 19 27.914 2.187 0.898 0.941 1.000 0.500 CA 1.100 19 residues pruned to eliminate duplicates Z: 25 32.348 2.148 0.758 0.885 0.958 0.500 CA 1.318 25 residues pruned to eliminate duplicates Z: 28 25.826 2.095 0.729 0.814 0.926 0.556 CA 1.128 28 residues pruned to eliminate duplicates Z: 23 26.982 2.030 0.875 0.828 0.909 0.364 CA 1.252 23 residues pruned to eliminate duplicates Z: 22 25.239 2.101 0.869 0.840 0.857 0.381 CA 1.221 22 residues pruned to eliminate duplicates Z: 28 34.591 2.129 0.759 0.825 1.000 0.630 CA 1.342 28 residues pruned to eliminate duplicates Z: 12 22.541 2.092 0.747 0.816 0.909 0.364 CA 1.555 12 residues pruned to eliminate duplicates Z: 12 25.401 2.070 0.841 0.844 1.000 0.545 CA 1.496 12 residues pruned to eliminate duplicates Z: 13 17.010 2.000 0.672 0.801 0.833 0.583 CB 1.355 13 residues pruned to eliminate duplicates Z: 13 6.193 1.893 0.128 0.263 0.917 0.417 CB 1.198 11 residues pruned to eliminate duplicates Z: 6 4.804 2.134 0.180 0.263 0.800 0.200 CA 1.397 8 residues pruned to eliminate duplicates Z: 6 6.346 1.803 0.588 0.323 0.800 0.800 N 1.505 6 residues pruned to eliminate duplicates Z: 12 13.864 2.109 0.458 0.627 1.000 0.545 CA 1.206 11 residues pruned to eliminate duplicates Z: 7 6.011 2.069 0.230 0.429 0.833 0.500 CA 1.245 7 residues pruned to eliminate duplicates Z: 11 8.413 2.117 0.280 0.504 0.800 0.600 CA 1.222 11 residues pruned to eliminate duplicates Z: 13 15.190 2.096 0.436 0.506 1.000 0.500 CB 1.448 11 residues pruned to eliminate duplicates Z: 6 5.511 1.664 0.528 0.393 1.000 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 24 22.043 2.070 0.527 0.592 0.913 0.783 CA 1.459 25 residues pruned to eliminate duplicates Z: 6 2.682 1.469 0.308 0.462 0.800 0.800 CB 0.811 6 residues pruned to eliminate duplicates Z: 21 19.110 2.017 0.655 0.394 0.850 0.550 CB 1.684 19 residues pruned to eliminate duplicates Z: 6 6.340 1.961 0.796 0.104 1.000 0.200 C 1.332 6 residues pruned to eliminate duplicates Z: 33 22.940 2.138 0.423 0.444 0.906 0.500 CA 1.559 33 residues pruned to eliminate duplicates Z: 18 16.283 2.145 0.584 0.369 0.824 0.353 CA 1.624 18 residues pruned to eliminate duplicates Z: 32 26.751 2.197 0.441 0.445 0.935 0.484 CB 1.716 33 residues pruned to eliminate duplicates Z: 6 5.519 1.779 0.713 0.298 1.000 0.800 CA 1.015 Z: 6 4.697 1.766 0.465 0.419 1.000 0.600 CA 0.883 Z: 6 4.976 1.369 0.740 0.466 1.000 0.800 CA 0.967 Z: 6 4.502 1.798 0.634 0.492 0.600 0.400 CA 1.151 6 residues pruned to eliminate duplicates Z: 20 16.658 2.125 0.428 0.426 0.789 0.526 CB 1.722 21 residues pruned to eliminate duplicates Z: 10 9.721 1.913 0.280 0.703 0.889 0.222 CA 1.238 6 residues pruned to eliminate duplicates Z: 9 11.406 1.921 0.454 0.668 1.000 0.125 CA 1.236 10 residues pruned to eliminate duplicates Z: 9 6.995 1.931 0.048 0.714 1.000 0.500 CA 1.007 9 residues pruned to eliminate duplicates Z: 12 6.151 1.921 0.053 0.565 0.909 0.182 CA 0.947 12 residues pruned to eliminate duplicates Z: 6 8.928 2.213 0.345 0.525 1.000 0.200 CA 1.309 6 residues pruned to eliminate duplicates Z: 11 8.377 1.983 0.487 0.565 0.800 0.300 CA 1.054 11 residues pruned to eliminate duplicates Z: 12 8.868 1.816 0.388 0.582 1.000 0.818 CA 0.981 12 residues pruned to eliminate duplicates Z: 12 9.118 1.866 0.408 0.612 0.909 0.727 CA 1.035 12 residues pruned to eliminate duplicates Z: 9 11.425 2.172 0.205 0.847 1.000 0.750 CA 1.146 9 residues pruned to eliminate duplicates Z: 10 8.937 1.948 0.261 0.730 1.000 1.000 CA 0.986 10 residues pruned to eliminate duplicates Z: 10 11.270 2.072 0.203 0.717 1.000 0.889 CA 1.238 10 residues pruned to eliminate duplicates Z: 10 8.348 2.009 0.211 0.642 0.889 0.444 CA 1.127 10 residues pruned to eliminate duplicates Z: 13 10.613 1.776 0.423 0.632 1.000 0.583 CA 1.071 14 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 27 B: 26 C: 7 D: 10 E: 29 F: 32 G: 8 H: 9 CC for partial structure against native data = 16.90 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.641, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.766, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.775, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.779, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.780, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.781, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.781, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.780, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1507 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.483 2.189 0.214 0.274 0.750 0.375 CA 1.715 B: 32 18.863 2.174 0.237 0.437 0.806 0.548 CA 1.667 9 residues pruned to eliminate duplicates C: 24 20.511 2.082 0.433 0.591 0.913 0.826 CA 1.439 D: 26 12.311 1.948 0.256 0.361 0.800 0.480 CA 1.460 25 residues pruned to eliminate duplicates E: 9 6.344 1.753 0.176 0.516 1.000 0.375 CB 1.071 F: 15 12.176 2.078 0.157 0.491 0.929 0.643 CA 1.470 15 residues pruned to eliminate duplicates G: 6 5.640 2.001 0.174 0.300 0.800 0.600 CA 1.678 H: 11 7.785 2.096 0.283 0.523 0.900 0.600 CA 0.995 I: 9 7.810 1.931 0.454 0.319 0.875 0.625 CB 1.372 6 residues pruned to eliminate duplicates J: 10 9.008 2.150 0.371 0.571 0.889 0.556 CA 1.070 11 residues pruned to eliminate duplicates K: 30 22.305 2.058 0.444 0.526 0.897 0.655 CA 1.516 25 residues pruned to eliminate duplicates L: 8 15.266 2.080 0.318 0.861 1.000 0.857 N 1.547 8 residues pruned to eliminate duplicates M: 8 9.659 1.875 0.556 0.719 1.000 0.714 CB 1.026 N: 24 28.083 2.229 0.736 0.845 0.913 0.478 CB 1.232 O: 24 24.535 2.251 0.435 0.867 0.957 0.609 CA 1.211 24 residues pruned to eliminate duplicates P: 13 16.556 2.229 0.457 0.439 0.833 0.500 CA 1.881 13 residues pruned to eliminate duplicates Q: 11 18.431 2.236 0.840 0.906 1.000 0.800 CA 1.007 R: 26 18.105 2.182 0.196 0.874 0.920 0.880 CA 1.098 26 residues pruned to eliminate duplicates S: 15 18.498 2.001 0.535 0.813 0.929 0.500 CA 1.321 T: 20 17.865 2.088 0.422 0.438 0.895 0.474 CA 1.645 19 residues pruned to eliminate duplicates U: 23 18.910 2.069 0.417 0.845 0.909 0.636 CA 1.125 23 residues pruned to eliminate duplicates V: 23 19.073 2.213 0.415 0.838 0.818 0.455 CB 1.186 23 residues pruned to eliminate duplicates W: 16 17.931 2.167 0.389 0.564 0.933 0.600 CA 1.549 16 residues pruned to eliminate duplicates X: 8 5.280 1.903 -0.071 0.709 0.857 0.714 CA 1.089 Y: 15 4.949 1.764 -0.094 0.355 0.857 0.571 CB 1.129 15 residues pruned to eliminate duplicates Z: 9 7.916 1.925 0.372 0.442 0.875 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 12 11.288 2.012 0.123 0.442 0.909 0.545 CA 1.758 12 residues pruned to eliminate duplicates Z: 10 12.201 2.001 0.487 0.704 0.889 0.889 CB 1.278 10 residues pruned to eliminate duplicates Z: 8 9.172 1.997 0.150 0.823 0.857 0.571 CA 1.331 8 residues pruned to eliminate duplicates Z: 21 12.223 1.958 0.224 0.506 0.900 0.650 N 1.260 21 residues pruned to eliminate duplicates Z: 7 4.397 1.619 0.250 0.468 0.833 0.500 CB 1.100 7 residues pruned to eliminate duplicates Z: 24 27.534 2.167 0.578 0.853 0.957 0.565 CA 1.297 26 residues pruned to eliminate duplicates Z: 9 3.366 1.910 0.113 0.516 1.000 0.500 CA 0.550 9 residues pruned to eliminate duplicates Z: 23 30.719 2.178 0.863 0.889 0.909 0.455 CA 1.278 24 residues pruned to eliminate duplicates Z: 25 26.111 2.092 0.525 0.872 1.000 0.792 CA 1.218 25 residues pruned to eliminate duplicates Z: 18 12.810 1.882 0.421 0.486 0.824 0.647 CA 1.430 18 residues pruned to eliminate duplicates Z: 15 9.546 2.049 0.393 0.414 0.714 0.429 CA 1.368 15 residues pruned to eliminate duplicates Z: 7 5.343 1.951 0.320 0.745 1.000 0.667 CA 0.681 7 residues pruned to eliminate duplicates Z: 14 13.692 2.134 0.056 0.790 0.846 0.615 CA 1.544 13 residues pruned to eliminate duplicates Z: 25 20.549 2.211 0.295 0.885 0.875 0.625 CA 1.208 25 residues pruned to eliminate duplicates Z: 20 20.546 2.187 0.508 0.864 0.895 0.632 CA 1.171 20 residues pruned to eliminate duplicates Z: 13 18.455 1.971 0.477 0.797 1.000 0.500 CB 1.410 11 residues pruned to eliminate duplicates Z: 6 4.937 2.032 -0.278 0.728 1.000 0.600 CB 1.226 6 residues pruned to eliminate duplicates Z: 30 20.598 2.029 0.384 0.511 0.862 0.621 CB 1.564 30 residues pruned to eliminate duplicates Z: 13 18.787 2.058 0.439 0.789 1.000 0.583 CB 1.420 13 residues pruned to eliminate duplicates Z: 21 14.062 2.013 0.344 0.493 0.900 0.550 CB 1.301 21 residues pruned to eliminate duplicates Z: 10 11.391 2.132 0.527 0.600 1.000 0.556 CA 1.060 10 residues pruned to eliminate duplicates Z: 12 15.820 2.124 0.634 0.914 1.000 0.909 CA 0.972 12 residues pruned to eliminate duplicates Z: 20 12.561 1.970 0.277 0.471 0.895 0.789 N 1.318 20 residues pruned to eliminate duplicates Z: 9 5.217 1.407 0.517 0.423 0.875 0.625 CB 1.070 Z: 24 23.298 2.181 0.421 0.866 0.957 0.739 CA 1.200 24 residues pruned to eliminate duplicates Z: 24 31.469 2.128 0.819 0.846 0.957 0.522 CA 1.316 24 residues pruned to eliminate duplicates Z: 9 9.178 2.049 0.041 0.772 1.000 0.875 N 1.196 Z: 8 4.501 1.696 0.132 0.356 0.714 0.286 CB 1.450 5 residues pruned to eliminate duplicates Z: 9 8.227 2.162 0.119 0.667 1.000 0.750 CA 1.030 8 residues pruned to eliminate duplicates Z: 7 6.174 1.899 0.059 0.506 0.833 0.667 C 1.495 Z: 24 15.785 2.148 0.236 0.881 0.870 0.522 CB 1.032 24 residues pruned to eliminate duplicates Z: 22 15.934 2.017 0.332 0.473 0.905 0.667 N 1.470 22 residues pruned to eliminate duplicates Z: 29 18.241 2.007 0.412 0.546 0.857 0.679 CB 1.357 29 residues pruned to eliminate duplicates Z: 11 6.348 1.900 0.067 0.565 0.800 0.500 CB 1.161 11 residues pruned to eliminate duplicates Z: 15 18.967 2.074 0.375 0.611 0.929 0.714 CA 1.722 15 residues pruned to eliminate duplicates Z: 13 9.536 2.032 0.564 0.340 0.667 0.417 CB 1.547 13 residues pruned to eliminate duplicates Z: 22 14.916 2.103 0.416 0.375 0.810 0.476 CB 1.543 22 residues pruned to eliminate duplicates Z: 17 18.535 2.130 0.538 0.488 0.938 0.688 CA 1.527 17 residues pruned to eliminate duplicates Z: 11 15.529 2.169 0.638 0.912 1.000 0.900 CA 0.979 11 residues pruned to eliminate duplicates Z: 24 23.036 2.190 0.635 0.870 0.870 0.565 CA 1.126 24 residues pruned to eliminate duplicates Z: 10 4.920 1.519 0.379 0.333 0.889 0.444 N 1.057 Z: 6 3.345 1.668 0.318 0.549 0.800 0.600 CB 0.810 Z: 8 9.777 2.094 0.376 0.794 1.000 0.857 CA 0.991 9 residues pruned to eliminate duplicates Z: 18 20.729 2.077 0.531 0.833 0.882 0.294 CA 1.344 18 residues pruned to eliminate duplicates Z: 7 8.467 1.794 0.368 0.817 1.000 1.000 CA 1.070 8 residues pruned to eliminate duplicates Z: 12 16.813 1.952 0.428 0.822 1.000 0.455 CB 1.376 12 residues pruned to eliminate duplicates Z: 11 15.419 1.834 0.900 0.891 0.900 0.400 CB 1.118 11 residues pruned to eliminate duplicates Z: 20 17.495 2.249 0.292 0.832 0.895 0.632 CA 1.159 20 residues pruned to eliminate duplicates Z: 22 19.705 2.061 0.326 0.630 0.952 0.857 N 1.461 22 residues pruned to eliminate duplicates Z: 15 13.658 2.196 0.298 0.442 0.786 0.500 CA 1.730 15 residues pruned to eliminate duplicates Z: 9 4.010 1.791 0.408 0.291 0.750 0.500 CB 0.948 9 residues pruned to eliminate duplicates Z: 26 20.526 2.110 0.560 0.875 1.000 0.760 CA 0.907 26 residues pruned to eliminate duplicates Z: 15 16.753 2.048 0.582 0.597 0.929 0.714 N 1.357 15 residues pruned to eliminate duplicates Z: 6 4.692 2.243 0.094 0.465 1.000 0.400 CA 0.886 6 residues pruned to eliminate duplicates Z: 10 5.776 1.690 0.498 0.836 0.667 0.444 CA 0.854 10 residues pruned to eliminate duplicates Z: 26 22.759 2.209 0.608 0.865 0.800 0.480 CB 1.174 25 residues pruned to eliminate duplicates Z: 16 14.910 2.196 0.389 0.877 0.800 0.533 CB 1.146 16 residues pruned to eliminate duplicates Z: 31 28.416 2.286 0.396 0.493 0.933 0.500 CA 1.754 33 residues pruned to eliminate duplicates 6 1.959 1.504 -0.136 0.389 1.000 0.400 O 0.758 ? Z: 25 24.461 2.076 0.603 0.822 0.917 0.583 CA 1.238 25 residues pruned to eliminate duplicates 6 1.754 1.348 0.175 0.297 0.800 0.400 C 0.777 ? Z: 19 14.877 1.968 0.302 0.495 0.889 0.611 N 1.548 19 residues pruned to eliminate duplicates Z: 22 19.716 2.009 0.511 0.572 0.952 0.714 CA 1.388 29 residues pruned to eliminate duplicates Z: 26 20.572 2.042 0.581 0.456 0.800 0.480 CA 1.666 26 residues pruned to eliminate duplicates Z: 7 4.732 1.515 0.141 0.492 1.000 0.667 CA 1.126 7 residues pruned to eliminate duplicates Z: 19 15.852 2.079 0.288 0.417 0.889 0.556 CA 1.711 19 residues pruned to eliminate duplicates Z: 15 11.764 2.085 0.605 0.851 0.857 0.357 CB 0.812 15 residues pruned to eliminate duplicates Z: 11 7.987 1.815 0.169 0.687 0.800 0.800 CB 1.253 11 residues pruned to eliminate duplicates Z: 7 5.072 1.690 0.607 0.501 0.667 0.667 CB 1.142 Z: 9 6.332 1.768 0.174 0.853 0.875 0.625 CA 0.911 9 residues pruned to eliminate duplicates Z: 32 22.316 2.160 0.380 0.439 0.871 0.516 CA 1.645 32 residues pruned to eliminate duplicates Z: 8 7.501 2.096 0.134 0.769 0.857 0.714 CA 1.097 8 residues pruned to eliminate duplicates Z: 6 6.187 1.661 0.331 0.660 0.800 0.600 N 1.348 6 residues pruned to eliminate duplicates Z: 7 9.292 2.248 0.066 0.722 1.000 0.833 CA 1.296 7 residues pruned to eliminate duplicates Z: 11 17.292 2.208 0.634 0.630 0.800 0.700 CA 1.677 11 residues pruned to eliminate duplicates Z: 25 22.083 2.124 0.381 0.887 0.958 0.708 CA 1.156 25 residues pruned to eliminate duplicates Z: 22 22.896 2.124 0.626 0.847 0.905 0.619 CB 1.187 22 residues pruned to eliminate duplicates Z: 6 2.326 1.625 -0.253 0.249 1.000 0.600 CA 1.144 Z: 17 14.171 2.018 0.844 0.925 0.875 0.375 CA 0.763 17 residues pruned to eliminate duplicates Z: 24 35.490 2.173 0.875 0.902 1.000 0.565 CA 1.295 25 residues pruned to eliminate duplicates Z: 24 22.658 2.214 0.544 0.882 1.000 0.870 CB 1.000 24 residues pruned to eliminate duplicates Z: 15 12.543 1.935 0.354 0.508 0.857 0.643 CA 1.481 15 residues pruned to eliminate duplicates Z: 25 26.285 2.086 0.703 0.886 1.000 0.500 CA 1.089 25 residues pruned to eliminate duplicates Z: 11 10.850 2.088 0.226 0.552 0.800 0.500 CA 1.592 11 residues pruned to eliminate duplicates Z: 10 9.192 1.960 0.057 0.861 1.000 0.889 CA 1.086 10 residues pruned to eliminate duplicates Z: 8 3.584 1.672 -0.176 0.548 0.857 0.429 C 1.095 8 residues pruned to eliminate duplicates Z: 8 11.127 2.020 0.377 0.823 1.000 1.000 N 1.143 8 residues pruned to eliminate duplicates Z: 10 6.296 1.807 -0.017 0.293 1.000 0.222 CB 1.490 10 residues pruned to eliminate duplicates Z: 20 20.922 2.019 0.682 0.883 0.895 0.474 CB 1.142 20 residues pruned to eliminate duplicates Z: 12 11.423 2.060 0.844 0.885 0.909 0.727 CA 0.720 12 residues pruned to eliminate duplicates Z: 12 11.916 2.015 0.592 0.667 0.727 0.455 CA 1.319 12 residues pruned to eliminate duplicates Z: 10 3.233 1.380 -0.131 0.491 0.889 0.444 C 1.020 4 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 8.333 2.032 0.471 0.562 0.800 0.400 CA 1.038 10 residues pruned to eliminate duplicates Z: 26 27.186 2.233 0.511 0.876 0.960 0.560 CB 1.220 27 residues pruned to eliminate duplicates Z: 19 16.162 2.200 0.576 0.800 0.667 0.500 CA 1.268 19 residues pruned to eliminate duplicates Z: 26 28.523 2.232 0.490 0.852 1.000 0.560 CB 1.268 25 residues pruned to eliminate duplicates Z: 25 26.120 2.242 0.649 0.855 0.875 0.583 CB 1.216 25 residues pruned to eliminate duplicates Z: 27 24.421 2.250 0.470 0.826 0.846 0.615 CB 1.290 27 residues pruned to eliminate duplicates Z: 26 27.910 2.221 0.580 0.850 0.960 0.600 CB 1.228 26 residues pruned to eliminate duplicates Z: 24 27.659 2.281 0.604 0.878 0.913 0.478 CB 1.253 24 residues pruned to eliminate duplicates Z: 26 25.868 2.218 0.701 0.836 0.840 0.520 CB 1.223 26 residues pruned to eliminate duplicates Z: 26 33.215 2.218 0.769 0.860 0.960 0.680 CA 1.296 26 residues pruned to eliminate duplicates Z: 25 27.434 2.272 0.608 0.871 0.875 0.583 CB 1.278 25 residues pruned to eliminate duplicates Z: 25 27.501 2.240 0.648 0.853 0.833 0.375 CB 1.349 25 residues pruned to eliminate duplicates Z: 26 25.232 2.250 0.520 0.815 0.880 0.440 CB 1.275 26 residues pruned to eliminate duplicates Z: 25 24.045 2.223 0.611 0.839 0.833 0.500 CB 1.228 25 residues pruned to eliminate duplicates Z: 26 23.589 2.248 0.418 0.821 0.880 0.440 CB 1.273 26 residues pruned to eliminate duplicates Z: 14 16.439 2.139 0.517 0.914 0.923 0.615 CA 1.077 14 residues pruned to eliminate duplicates Z: 26 19.076 2.209 0.411 0.790 0.760 0.280 CB 1.249 26 residues pruned to eliminate duplicates Z: 26 23.859 2.223 0.463 0.828 0.880 0.600 CB 1.256 26 residues pruned to eliminate duplicates Z: 25 31.159 2.257 0.764 0.873 0.917 0.417 CB 1.269 25 residues pruned to eliminate duplicates Z: 13 19.961 2.205 0.944 0.887 0.917 0.583 CB 1.057 13 residues pruned to eliminate duplicates Z: 27 24.853 2.147 0.672 0.831 0.808 0.385 CB 1.263 27 residues pruned to eliminate duplicates Z: 25 23.515 2.184 0.890 0.854 0.792 0.292 CB 1.085 25 residues pruned to eliminate duplicates Z: 27 23.569 2.149 0.779 0.812 0.808 0.346 CB 1.141 27 residues pruned to eliminate duplicates Z: 24 25.626 2.218 0.765 0.841 0.826 0.348 CB 1.232 24 residues pruned to eliminate duplicates Z: 12 13.230 2.151 0.347 0.870 0.909 0.545 CB 1.106 12 residues pruned to eliminate duplicates Z: 19 16.875 2.153 0.753 0.804 0.889 0.889 CA 0.909 19 residues pruned to eliminate duplicates Z: 27 27.030 2.129 0.631 0.845 0.885 0.577 CA 1.284 24 residues pruned to eliminate duplicates Z: 25 29.487 2.115 0.702 0.883 1.000 0.542 CA 1.209 25 residues pruned to eliminate duplicates Z: 12 18.792 2.226 0.809 0.824 1.000 0.545 CA 1.062 12 residues pruned to eliminate duplicates Z: 27 29.752 2.147 0.658 0.850 1.000 0.538 CA 1.214 28 residues pruned to eliminate duplicates Z: 25 27.801 2.087 0.811 0.860 0.917 0.583 CA 1.204 25 residues pruned to eliminate duplicates Z: 22 19.015 2.179 0.753 0.828 0.857 0.476 CA 0.954 22 residues pruned to eliminate duplicates Z: 24 26.524 2.198 0.591 0.885 0.957 0.609 CA 1.194 24 residues pruned to eliminate duplicates Z: 13 16.791 2.241 0.532 0.914 0.917 0.500 CA 1.088 13 residues pruned to eliminate duplicates Z: 13 12.547 2.275 0.578 0.864 0.833 0.667 CA 0.887 13 residues pruned to eliminate duplicates Z: 13 14.594 2.196 0.571 0.897 0.917 0.250 CA 0.954 13 residues pruned to eliminate duplicates Z: 26 30.220 2.166 0.796 0.850 0.920 0.640 CA 1.252 26 residues pruned to eliminate duplicates Z: 26 25.998 2.129 0.540 0.853 0.920 0.440 CA 1.274 26 residues pruned to eliminate duplicates Z: 22 21.027 2.118 0.709 0.844 0.905 0.667 CA 1.043 22 residues pruned to eliminate duplicates Z: 15 19.968 2.129 0.646 0.865 0.929 0.786 CA 1.202 15 residues pruned to eliminate duplicates Z: 6 13.546 2.054 1.111 0.877 1.000 0.600 CA 1.015 6 residues pruned to eliminate duplicates Z: 25 34.718 2.201 0.772 0.906 1.000 0.417 CA 1.292 25 residues pruned to eliminate duplicates Z: 25 29.609 2.208 0.602 0.862 1.000 0.417 CA 1.254 25 residues pruned to eliminate duplicates Z: 26 26.535 2.101 0.677 0.854 0.920 0.440 CA 1.209 26 residues pruned to eliminate duplicates Z: 11 19.575 2.054 0.608 0.739 0.900 0.400 N 1.681 11 residues pruned to eliminate duplicates Z: 10 25.126 2.227 0.647 0.745 1.000 0.222 N 1.834 10 residues pruned to eliminate duplicates Z: 10 8.231 2.040 0.568 0.731 0.444 0.333 CB 1.568 10 residues pruned to eliminate duplicates Z: 13 11.762 1.836 0.440 0.578 0.833 0.250 CB 1.429 13 residues pruned to eliminate duplicates Z: 13 14.826 1.996 0.689 0.756 0.750 0.167 CB 1.348 13 residues pruned to eliminate duplicates Z: 8 9.003 2.032 0.152 0.423 1.000 0.571 CA 1.574 9 residues pruned to eliminate duplicates Z: 6 4.007 2.017 0.593 0.342 0.600 0.600 CA 1.104 6 residues pruned to eliminate duplicates Z: 11 9.028 2.126 0.068 0.535 1.000 0.500 CA 1.215 11 residues pruned to eliminate duplicates Z: 12 10.095 2.103 0.240 0.494 0.909 0.636 CA 1.291 12 residues pruned to eliminate duplicates Z: 11 9.222 2.209 0.197 0.505 0.800 0.600 CA 1.372 11 residues pruned to eliminate duplicates Z: 12 10.045 2.097 0.302 0.585 1.000 0.636 CA 1.023 12 residues pruned to eliminate duplicates Z: 11 12.479 2.183 0.365 0.560 1.000 0.600 CA 1.249 11 residues pruned to eliminate duplicates Z: 22 20.483 2.056 0.467 0.594 0.905 0.762 CB 1.496 23 residues pruned to eliminate duplicates Z: 6 4.794 1.736 0.485 0.352 1.000 0.800 N 0.975 6 residues pruned to eliminate duplicates Z: 21 17.577 2.071 0.474 0.467 0.900 0.600 CA 1.479 21 residues pruned to eliminate duplicates Z: 19 16.742 2.084 0.399 0.510 0.889 0.611 CA 1.507 19 residues pruned to eliminate duplicates Z: 29 15.723 2.040 0.251 0.372 0.929 0.500 CA 1.437 29 residues pruned to eliminate duplicates Z: 18 12.660 2.043 0.107 0.455 0.941 0.706 N 1.511 18 residues pruned to eliminate duplicates Z: 11 6.260 1.760 0.438 0.335 0.800 0.400 CB 1.172 7 residues pruned to eliminate duplicates 6 1.897 1.483 0.095 0.401 0.600 0.400 N 0.967 ? Z: 7 2.789 1.958 0.192 0.346 0.833 0.500 CA 0.692 6 residues pruned to eliminate duplicates Z: 6 4.210 1.692 0.627 0.260 0.800 0.800 CA 1.124 6 residues pruned to eliminate duplicates Z: 14 14.019 2.223 0.402 0.478 0.846 0.615 CA 1.508 14 residues pruned to eliminate duplicates Z: 17 17.490 2.258 0.356 0.484 0.875 0.562 CB 1.658 17 residues pruned to eliminate duplicates 6 1.663 1.277 0.716 0.319 0.800 0.000 CA 0.517 ? Z: 6 5.023 1.903 0.534 0.294 0.800 0.200 CA 1.211 6 residues pruned to eliminate duplicates Z: 15 22.382 2.160 0.559 0.560 1.000 0.500 CA 1.676 15 residues pruned to eliminate duplicates Z: 12 13.635 2.050 0.384 0.551 0.909 0.636 CA 1.516 12 residues pruned to eliminate duplicates Z: 14 12.952 2.144 0.186 0.519 0.846 0.615 CA 1.639 14 residues pruned to eliminate duplicates Z: 20 17.642 2.155 0.383 0.417 0.842 0.474 CA 1.758 20 residues pruned to eliminate duplicates Z: 16 18.911 2.096 0.445 0.559 0.933 0.467 CA 1.630 16 residues pruned to eliminate duplicates Z: 10 18.170 2.334 0.300 0.702 0.889 0.778 CA 1.868 11 residues pruned to eliminate duplicates Z: 8 5.084 1.716 0.075 0.680 0.857 0.429 CB 1.029 Z: 8 9.524 1.973 0.090 0.781 1.000 0.429 CB 1.306 13 residues pruned to eliminate duplicates Z: 10 10.135 1.932 0.241 0.704 0.889 0.222 CA 1.317 10 residues pruned to eliminate duplicates Z: 6 5.211 2.076 0.060 0.568 0.800 0.200 CA 1.240 5 residues pruned to eliminate duplicates Z: 7 6.485 1.891 0.052 0.681 1.000 0.167 CA 1.126 7 residues pruned to eliminate duplicates Z: 8 10.461 2.152 0.204 0.829 1.000 0.714 CA 1.148 8 residues pruned to eliminate duplicates Z: 7 9.121 2.139 0.425 0.799 1.000 0.667 CA 0.940 7 residues pruned to eliminate duplicates Z: 10 7.447 1.951 0.139 0.793 0.889 0.667 CA 0.972 10 residues pruned to eliminate duplicates Z: 11 9.109 1.875 0.437 0.626 0.900 0.800 CA 1.055 9 residues pruned to eliminate duplicates Z: 10 9.692 1.983 0.175 0.762 1.000 0.556 CA 1.100 10 residues pruned to eliminate duplicates Z: 10 6.848 1.995 0.294 0.618 0.778 0.333 CA 1.017 10 residues pruned to eliminate duplicates Z: 10 8.339 2.061 0.339 0.672 0.889 0.667 CA 0.967 11 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 10 B: 27 C: 26 D: 7 E: 27 F: 32 G: 9 H: 9 CC for partial structure against native data = 18.16 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.649, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.778, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.784, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.786, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.786, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.786, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.784, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1509 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 16.586 2.198 0.307 0.616 0.846 0.692 CA 1.696 B: 28 22.935 2.198 0.499 0.431 0.852 0.519 CA 1.690 14 residues pruned to eliminate duplicates C: 17 16.349 2.244 0.231 0.511 0.875 0.438 CB 1.672 17 residues pruned to eliminate duplicates D: 7 10.125 2.221 0.375 0.471 0.833 0.667 CB 1.673 E: 7 3.975 1.969 -0.063 0.471 0.667 0.667 CB 1.358 7 residues pruned to eliminate duplicates F: 11 8.359 2.081 0.262 0.542 0.900 0.800 CA 1.073 G: 7 6.284 1.846 0.036 0.519 1.000 0.667 CB 1.317 H: 7 10.193 1.929 0.229 0.810 1.000 0.833 CB 1.340 I: 26 21.650 2.193 0.305 0.848 0.960 0.720 CA 1.169 J: 21 23.338 2.093 0.700 0.813 0.900 0.400 CA 1.241 K: 20 10.071 1.816 0.404 0.353 0.842 0.632 N 1.262 L: 14 10.562 1.946 0.233 0.438 0.923 0.615 CA 1.410 14 residues pruned to eliminate duplicates M: 11 7.167 2.083 0.081 0.601 1.000 0.700 CA 0.914 11 residues pruned to eliminate duplicates N: 7 6.730 1.985 0.328 0.491 1.000 0.667 CB 1.052 7 residues pruned to eliminate duplicates O: 26 23.393 2.240 0.403 0.856 0.920 0.760 CA 1.193 26 residues pruned to eliminate duplicates P: 30 19.707 2.082 0.404 0.336 0.862 0.448 CA 1.738 18 residues pruned to eliminate duplicates Q: 20 18.735 2.040 0.436 0.775 0.842 0.474 CB 1.367 20 residues pruned to eliminate duplicates R: 10 11.472 1.980 0.267 0.699 0.889 0.667 CB 1.430 6 residues pruned to eliminate duplicates S: 11 7.965 1.820 0.400 0.558 0.800 0.700 CA 1.168 T: 30 21.443 2.059 0.401 0.556 0.862 0.690 CB 1.517 24 residues pruned to eliminate duplicates U: 25 21.278 2.220 0.403 0.882 0.833 0.500 CA 1.211 25 residues pruned to eliminate duplicates V: 14 18.269 2.239 0.376 0.641 0.846 0.769 CA 1.704 14 residues pruned to eliminate duplicates W: 32 24.871 2.260 0.397 0.444 0.871 0.484 CA 1.720 32 residues pruned to eliminate duplicates X: 7 4.342 1.751 -0.078 0.544 1.000 0.833 C 1.052 Y: 22 15.170 2.222 0.441 0.348 0.714 0.524 CA 1.708 22 residues pruned to eliminate duplicates Z: 24 19.816 2.184 0.698 0.880 0.783 0.478 CB 1.031 24 residues pruned to eliminate duplicates Z: 22 23.440 2.185 0.523 0.918 0.905 0.810 CB 1.199 22 residues pruned to eliminate duplicates Z: 22 22.933 2.228 0.471 0.873 0.905 0.524 CA 1.229 22 residues pruned to eliminate duplicates Z: 13 20.195 2.085 0.642 0.860 1.000 0.667 CA 1.252 14 residues pruned to eliminate duplicates Z: 19 15.430 1.986 0.333 0.561 0.944 0.778 N 1.371 19 residues pruned to eliminate duplicates Z: 23 18.478 2.186 0.418 0.857 0.909 0.773 CA 1.031 23 residues pruned to eliminate duplicates Z: 26 22.862 2.139 0.665 0.417 0.840 0.440 CA 1.666 26 residues pruned to eliminate duplicates Z: 22 24.531 2.156 0.579 0.862 1.000 0.619 CB 1.154 22 residues pruned to eliminate duplicates Z: 9 11.476 2.130 0.114 0.894 1.000 1.000 CA 1.227 Z: 6 5.847 1.639 0.468 0.593 1.000 0.600 N 0.994 Z: 25 26.791 2.163 0.446 0.880 0.958 0.583 CA 1.323 20 residues pruned to eliminate duplicates Z: 20 18.192 2.145 0.444 0.834 0.947 0.632 CA 1.066 20 residues pruned to eliminate duplicates Z: 14 10.858 1.924 0.367 0.440 0.769 0.538 CA 1.583 12 residues pruned to eliminate duplicates Z: 21 24.213 2.122 0.528 0.837 0.800 0.150 CA 1.561 21 residues pruned to eliminate duplicates Z: 26 23.731 2.107 0.517 0.898 0.880 0.600 CA 1.208 26 residues pruned to eliminate duplicates Z: 10 6.049 1.890 -0.176 0.714 0.889 0.667 CA 1.200 10 residues pruned to eliminate duplicates Z: 27 18.005 2.143 0.290 0.882 0.962 0.846 CA 0.962 27 residues pruned to eliminate duplicates Z: 11 17.087 1.931 0.666 0.849 0.900 0.300 CB 1.384 11 residues pruned to eliminate duplicates Z: 23 22.922 2.031 0.472 0.627 0.955 0.864 N 1.519 23 residues pruned to eliminate duplicates Z: 7 10.361 1.776 0.653 0.694 1.000 0.833 CA 1.206 7 residues pruned to eliminate duplicates Z: 26 24.179 2.093 0.608 0.872 0.920 0.600 CA 1.139 26 residues pruned to eliminate duplicates Z: 11 15.821 2.248 0.494 0.848 1.000 0.800 CA 1.105 11 residues pruned to eliminate duplicates Z: 6 3.281 1.658 0.929 0.453 0.600 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 33 22.920 2.177 0.444 0.436 0.844 0.500 CA 1.632 33 residues pruned to eliminate duplicates Z: 7 5.397 1.901 0.376 0.409 0.667 0.667 CB 1.390 7 residues pruned to eliminate duplicates Z: 13 17.888 1.813 0.807 0.804 1.000 0.500 CB 1.209 12 residues pruned to eliminate duplicates Z: 7 8.857 2.056 0.811 0.865 1.000 0.500 CA 0.711 7 residues pruned to eliminate duplicates Z: 6 3.960 2.000 -0.152 0.534 1.000 0.600 CB 1.010 7 residues pruned to eliminate duplicates Z: 24 21.183 2.104 0.540 0.860 0.913 0.435 CA 1.097 24 residues pruned to eliminate duplicates Z: 13 12.732 1.936 0.262 0.802 0.833 0.750 CB 1.387 13 residues pruned to eliminate duplicates Z: 7 4.453 1.591 0.178 0.463 0.833 0.500 C 1.209 7 residues pruned to eliminate duplicates Z: 28 18.806 2.065 0.342 0.524 0.852 0.704 CB 1.497 28 residues pruned to eliminate duplicates Z: 6 3.550 1.681 0.097 0.591 1.000 0.600 CB 0.789 4 residues pruned to eliminate duplicates Z: 30 19.717 2.199 0.211 0.458 0.828 0.552 CA 1.734 29 residues pruned to eliminate duplicates Z: 33 22.666 2.126 0.434 0.428 0.844 0.594 CA 1.678 33 residues pruned to eliminate duplicates Z: 6 4.361 2.033 0.597 0.357 0.800 0.600 CA 0.877 Z: 9 6.275 1.872 0.382 0.250 0.875 0.500 CA 1.306 9 residues pruned to eliminate duplicates Z: 23 26.808 2.250 0.759 0.848 0.909 0.455 CB 1.178 23 residues pruned to eliminate duplicates Z: 11 9.464 2.082 0.138 0.516 1.000 0.700 CA 1.244 11 residues pruned to eliminate duplicates Z: 10 6.106 1.897 -0.090 0.753 1.000 0.556 CA 0.940 10 residues pruned to eliminate duplicates Z: 24 21.869 2.099 0.362 0.567 0.957 0.826 N 1.562 24 residues pruned to eliminate duplicates Z: 8 3.386 1.489 0.257 0.729 0.714 0.429 CB 0.779 Z: 23 19.093 2.006 0.508 0.915 1.000 0.636 CA 0.952 23 residues pruned to eliminate duplicates Z: 9 6.783 1.972 0.372 0.780 0.500 0.375 CB 1.384 9 residues pruned to eliminate duplicates Z: 6 7.769 1.898 0.314 0.788 1.000 0.800 CA 1.082 Z: 26 27.365 2.155 0.749 0.890 0.920 0.280 CB 1.136 26 residues pruned to eliminate duplicates Z: 8 6.559 1.765 0.211 0.710 0.857 0.857 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 4.683 1.717 0.073 0.439 0.857 0.286 CB 1.194 8 residues pruned to eliminate duplicates Z: 11 9.091 2.035 0.345 0.577 1.000 0.500 CA 0.975 11 residues pruned to eliminate duplicates Z: 10 9.448 2.138 0.345 0.586 1.000 0.667 CA 1.009 10 residues pruned to eliminate duplicates Z: 9 5.977 1.647 0.361 0.799 0.625 0.375 CA 1.160 6 residues pruned to eliminate duplicates Z: 14 16.251 1.941 0.681 0.795 0.769 0.538 CB 1.387 14 residues pruned to eliminate duplicates Z: 33 25.288 2.191 0.480 0.429 0.875 0.531 CA 1.696 33 residues pruned to eliminate duplicates Z: 10 12.313 1.933 0.342 0.719 0.889 0.778 CB 1.460 10 residues pruned to eliminate duplicates Z: 6 3.247 1.661 -0.078 0.631 0.800 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 26 15.878 1.843 0.380 0.571 0.920 0.720 N 1.268 26 residues pruned to eliminate duplicates Z: 11 19.018 2.042 0.857 0.833 0.900 0.400 CA 1.322 13 residues pruned to eliminate duplicates Z: 30 22.327 2.059 0.438 0.509 0.931 0.690 N 1.490 30 residues pruned to eliminate duplicates Z: 26 19.772 2.027 0.322 0.885 1.000 0.840 CA 1.066 26 residues pruned to eliminate duplicates Z: 9 9.100 1.858 0.544 0.769 1.000 0.500 CA 0.884 9 residues pruned to eliminate duplicates Z: 7 4.697 1.826 0.061 0.445 0.833 0.333 CA 1.257 Z: 12 16.082 1.995 0.463 0.731 0.909 0.727 CA 1.484 12 residues pruned to eliminate duplicates Z: 9 12.225 2.041 0.571 0.884 1.000 0.625 CA 0.974 9 residues pruned to eliminate duplicates Z: 6 4.865 1.538 0.308 0.609 0.800 0.800 O 1.219 6 residues pruned to eliminate duplicates Z: 32 24.087 2.265 0.555 0.430 0.774 0.516 CA 1.706 32 residues pruned to eliminate duplicates Z: 10 8.776 1.926 0.197 0.801 0.889 0.889 CA 1.097 10 residues pruned to eliminate duplicates Z: 8 5.788 1.858 0.392 0.384 0.857 0.429 CB 1.116 9 residues pruned to eliminate duplicates Z: 20 19.741 2.131 0.712 0.723 0.947 0.526 CA 1.071 20 residues pruned to eliminate duplicates Z: 7 6.552 1.963 0.132 0.637 0.833 0.667 CA 1.270 7 residues pruned to eliminate duplicates Z: 10 13.841 2.031 0.489 0.700 0.889 0.333 CB 1.431 10 residues pruned to eliminate duplicates Z: 11 10.432 2.000 0.282 0.799 1.000 0.900 CA 0.991 11 residues pruned to eliminate duplicates Z: 11 6.454 1.755 -0.001 0.702 0.900 0.800 CB 1.075 11 residues pruned to eliminate duplicates Z: 9 7.100 1.823 0.472 0.490 0.750 0.625 CB 1.259 9 residues pruned to eliminate duplicates Z: 8 4.736 1.866 0.649 0.364 0.714 0.286 CB 0.942 8 residues pruned to eliminate duplicates Z: 30 25.027 2.230 0.344 0.515 0.931 0.586 CA 1.640 37 residues pruned to eliminate duplicates Z: 7 4.134 2.027 0.020 0.243 0.833 0.333 CA 1.318 7 residues pruned to eliminate duplicates Z: 24 18.851 2.189 0.367 0.853 0.826 0.609 CB 1.175 24 residues pruned to eliminate duplicates Z: 9 4.781 1.697 0.120 0.456 0.875 0.500 CB 1.063 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 10.800 2.156 0.446 0.520 1.000 0.600 CA 1.074 11 residues pruned to eliminate duplicates Z: 6 5.275 1.798 0.362 0.346 1.000 0.800 CB 1.139 6 residues pruned to eliminate duplicates Z: 7 7.622 2.293 0.178 0.566 1.000 0.833 CA 1.081 7 residues pruned to eliminate duplicates Z: 12 11.160 2.071 0.224 0.582 1.000 0.636 CA 1.227 11 residues pruned to eliminate duplicates Z: 20 25.906 2.282 0.463 0.883 0.947 0.526 CA 1.358 20 residues pruned to eliminate duplicates Z: 26 32.193 2.208 0.725 0.880 1.000 0.640 CA 1.225 25 residues pruned to eliminate duplicates Z: 23 28.057 2.269 0.621 0.882 0.955 0.636 CB 1.233 23 residues pruned to eliminate duplicates Z: 26 27.949 2.245 0.513 0.862 0.920 0.560 CB 1.313 26 residues pruned to eliminate duplicates Z: 27 23.955 2.191 0.512 0.800 0.846 0.462 CB 1.289 27 residues pruned to eliminate duplicates Z: 27 30.251 2.229 0.638 0.836 0.962 0.500 CB 1.265 27 residues pruned to eliminate duplicates Z: 25 30.485 2.260 0.741 0.873 0.917 0.583 CA 1.257 26 residues pruned to eliminate duplicates Z: 24 23.226 2.261 0.443 0.860 0.913 0.696 CA 1.196 24 residues pruned to eliminate duplicates Z: 27 28.080 2.236 0.608 0.825 0.923 0.577 CB 1.252 27 residues pruned to eliminate duplicates Z: 24 24.916 2.248 0.502 0.875 0.913 0.478 CA 1.225 24 residues pruned to eliminate duplicates Z: 26 25.141 2.248 0.440 0.838 0.920 0.360 CA 1.262 26 residues pruned to eliminate duplicates Z: 25 21.898 2.248 0.417 0.862 0.875 0.375 CA 1.178 25 residues pruned to eliminate duplicates Z: 27 26.435 2.230 0.542 0.838 0.923 0.538 CA 1.221 27 residues pruned to eliminate duplicates Z: 26 23.602 2.239 0.474 0.815 0.880 0.560 CA 1.236 26 residues pruned to eliminate duplicates Z: 27 25.901 2.246 0.447 0.819 0.885 0.654 CA 1.340 27 residues pruned to eliminate duplicates Z: 25 25.924 2.207 0.594 0.838 0.958 0.542 CA 1.173 25 residues pruned to eliminate duplicates Z: 27 24.664 2.222 0.607 0.846 0.846 0.500 CB 1.189 26 residues pruned to eliminate duplicates Z: 24 21.548 2.193 0.571 0.835 0.826 0.478 CB 1.182 24 residues pruned to eliminate duplicates Z: 26 21.609 2.218 0.605 0.821 0.800 0.280 CB 1.149 26 residues pruned to eliminate duplicates Z: 26 23.941 2.190 0.745 0.812 0.840 0.360 CB 1.137 26 residues pruned to eliminate duplicates Z: 22 21.238 2.191 0.632 0.901 0.905 0.524 CB 1.023 22 residues pruned to eliminate duplicates Z: 23 22.150 2.167 0.733 0.856 0.818 0.409 CB 1.133 23 residues pruned to eliminate duplicates Z: 28 24.773 2.138 0.628 0.789 0.852 0.481 CB 1.248 28 residues pruned to eliminate duplicates Z: 27 32.502 2.243 0.686 0.846 0.962 0.615 CB 1.302 27 residues pruned to eliminate duplicates Z: 28 25.991 2.108 0.723 0.869 0.889 0.556 CB 1.132 28 residues pruned to eliminate duplicates Z: 27 28.294 2.160 0.599 0.861 0.962 0.577 CA 1.228 26 residues pruned to eliminate duplicates Z: 11 15.399 2.142 0.673 0.885 1.000 0.700 CA 0.981 11 residues pruned to eliminate duplicates Z: 23 21.719 2.151 0.687 0.802 0.909 0.727 CA 1.078 23 residues pruned to eliminate duplicates Z: 12 11.898 2.065 0.659 0.658 0.818 0.455 CA 1.105 12 residues pruned to eliminate duplicates Z: 9 9.590 2.104 0.686 0.771 0.875 0.375 CA 0.859 9 residues pruned to eliminate duplicates Z: 12 14.036 2.169 0.717 0.800 0.818 0.364 CA 1.069 12 residues pruned to eliminate duplicates Z: 24 24.741 2.108 0.553 0.718 0.957 0.304 CA 1.352 23 residues pruned to eliminate duplicates Z: 17 23.899 2.170 0.958 0.924 0.875 0.312 CA 1.129 17 residues pruned to eliminate duplicates Z: 27 32.875 2.169 0.756 0.855 0.923 0.346 CA 1.353 25 residues pruned to eliminate duplicates Z: 26 24.919 2.120 0.647 0.892 0.880 0.320 CA 1.166 26 residues pruned to eliminate duplicates Z: 9 9.105 2.045 0.717 0.797 0.875 0.250 CA 0.808 9 residues pruned to eliminate duplicates Z: 20 21.939 2.164 0.839 0.891 0.895 0.368 CA 1.016 20 residues pruned to eliminate duplicates Z: 24 29.986 2.169 0.700 0.866 0.913 0.304 CA 1.359 24 residues pruned to eliminate duplicates Z: 26 28.536 2.145 0.686 0.854 0.920 0.200 CA 1.267 26 residues pruned to eliminate duplicates Z: 22 27.245 2.103 0.526 0.793 0.952 0.429 CA 1.504 22 residues pruned to eliminate duplicates Z: 14 20.473 1.988 0.593 0.825 0.923 0.462 CA 1.466 14 residues pruned to eliminate duplicates Z: 12 28.716 2.113 0.953 0.858 1.000 0.182 CB 1.546 13 residues pruned to eliminate duplicates Z: 22 27.713 2.055 0.914 0.879 0.905 0.333 CA 1.232 22 residues pruned to eliminate duplicates Z: 11 16.637 2.062 0.547 0.681 0.900 0.100 CA 1.552 11 residues pruned to eliminate duplicates Z: 13 25.765 2.156 0.784 0.785 0.917 0.250 CA 1.642 13 residues pruned to eliminate duplicates Z: 12 25.284 2.123 0.836 0.809 0.909 0.364 CB 1.643 12 residues pruned to eliminate duplicates Z: 12 11.991 1.931 0.632 0.614 0.727 0.091 N 1.416 12 residues pruned to eliminate duplicates Z: 12 29.685 2.107 0.960 0.825 1.000 0.182 CA 1.637 12 residues pruned to eliminate duplicates Z: 12 17.143 2.123 0.674 0.794 0.727 0.091 CB 1.545 12 residues pruned to eliminate duplicates Z: 9 10.313 2.126 0.275 0.485 0.875 0.375 CB 1.561 8 residues pruned to eliminate duplicates Z: 6 3.464 1.795 -0.149 0.427 1.000 0.400 CA 1.094 6 residues pruned to eliminate duplicates Z: 9 7.932 1.927 0.152 0.397 0.875 0.625 CB 1.610 9 residues pruned to eliminate duplicates Z: 9 9.686 2.000 0.267 0.346 1.000 0.500 CA 1.597 10 residues pruned to eliminate duplicates Z: 6 3.944 1.664 0.906 0.294 0.800 0.600 CA 0.876 6 residues pruned to eliminate duplicates Z: 29 22.389 2.094 0.447 0.512 0.893 0.643 CB 1.546 29 residues pruned to eliminate duplicates Z: 22 21.991 2.129 0.546 0.528 0.905 0.714 CB 1.567 22 residues pruned to eliminate duplicates Z: 6 3.379 1.629 0.175 0.385 0.800 0.200 N 1.115 6 residues pruned to eliminate duplicates Z: 25 24.337 2.069 0.659 0.556 0.875 0.750 CA 1.566 25 residues pruned to eliminate duplicates Z: 10 4.788 1.481 0.606 0.375 0.778 0.667 CA 0.986 10 residues pruned to eliminate duplicates Z: 31 20.504 2.040 0.411 0.471 0.867 0.567 N 1.546 31 residues pruned to eliminate duplicates Z: 29 23.300 2.066 0.521 0.528 0.893 0.750 CA 1.527 29 residues pruned to eliminate duplicates Z: 6 4.305 1.664 0.787 0.290 0.800 0.400 CA 1.024 6 residues pruned to eliminate duplicates Z: 13 5.337 1.902 0.087 0.346 0.667 0.333 CB 1.320 13 residues pruned to eliminate duplicates Z: 18 13.487 2.158 0.221 0.486 0.824 0.529 CA 1.529 18 residues pruned to eliminate duplicates Z: 33 25.545 2.208 0.455 0.408 0.906 0.469 CA 1.708 32 residues pruned to eliminate duplicates Z: 6 3.370 2.067 0.295 0.297 0.800 0.400 CA 0.883 6 residues pruned to eliminate duplicates Z: 32 24.955 2.184 0.384 0.438 0.935 0.581 CA 1.690 16 residues pruned to eliminate duplicates Z: 6 4.256 1.813 0.450 0.363 0.800 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 32 23.644 2.227 0.432 0.480 0.806 0.548 CA 1.684 32 residues pruned to eliminate duplicates Z: 33 23.654 2.225 0.438 0.459 0.812 0.500 CA 1.676 33 residues pruned to eliminate duplicates Z: 6 2.126 1.484 0.577 0.144 1.000 0.200 CA 0.631 6 residues pruned to eliminate duplicates Z: 31 26.912 2.291 0.501 0.460 0.867 0.600 CA 1.718 32 residues pruned to eliminate duplicates Z: 6 2.018 1.747 0.294 0.285 0.800 0.800 CA 0.636 6 residues pruned to eliminate duplicates Z: 33 20.935 2.215 0.369 0.415 0.812 0.469 CA 1.642 33 residues pruned to eliminate duplicates Z: 33 20.955 2.165 0.423 0.384 0.844 0.562 CA 1.613 33 residues pruned to eliminate duplicates Z: 32 28.333 2.244 0.485 0.442 0.935 0.613 CA 1.733 32 residues pruned to eliminate duplicates Z: 32 27.103 2.226 0.503 0.435 0.935 0.613 CA 1.663 32 residues pruned to eliminate duplicates Z: 31 26.502 2.269 0.393 0.465 0.900 0.567 CA 1.763 31 residues pruned to eliminate duplicates Z: 32 22.075 2.204 0.340 0.427 0.871 0.484 CA 1.663 31 residues pruned to eliminate duplicates Z: 6 2.580 1.305 0.982 0.351 1.000 0.600 CA 0.524 6 residues pruned to eliminate duplicates Z: 16 16.342 2.052 0.456 0.584 0.800 0.600 CA 1.629 16 residues pruned to eliminate duplicates Z: 14 16.392 2.096 0.451 0.589 0.769 0.615 CA 1.785 14 residues pruned to eliminate duplicates Z: 10 8.176 1.965 0.071 0.578 0.889 0.222 CA 1.352 8 residues pruned to eliminate duplicates Z: 8 9.479 1.902 0.165 0.752 1.000 0.143 CB 1.291 8 residues pruned to eliminate duplicates Z: 6 2.926 1.974 -0.316 0.594 0.800 0.600 CB 1.107 6 residues pruned to eliminate duplicates Z: 6 3.256 1.843 -0.118 0.385 1.000 0.000 CA 1.013 6 residues pruned to eliminate duplicates Z: 9 5.989 2.001 0.065 0.514 0.750 0.375 CA 1.307 9 residues pruned to eliminate duplicates Z: 6 6.083 1.936 0.402 0.730 0.600 0.400 CA 1.357 6 residues pruned to eliminate duplicates Z: 9 4.321 1.521 0.679 0.183 0.875 0.375 N 1.001 9 residues pruned to eliminate duplicates Z: 7 8.174 2.102 0.196 0.812 0.833 0.500 CA 1.214 7 residues pruned to eliminate duplicates Z: 6 9.393 2.148 0.388 0.790 1.000 0.800 CA 1.092 6 residues pruned to eliminate duplicates Z: 10 9.751 1.964 0.238 0.802 1.000 0.667 CA 1.027 9 residues pruned to eliminate duplicates Z: 10 12.392 1.992 0.444 0.768 1.000 0.667 CA 1.133 10 residues pruned to eliminate duplicates Z: 10 10.308 1.990 0.214 0.750 1.000 0.444 CA 1.137 10 residues pruned to eliminate duplicates Z: 10 9.022 2.035 0.384 0.683 0.889 0.444 CA 1.015 10 residues pruned to eliminate duplicates Z: 10 10.226 2.017 0.512 0.627 0.889 0.444 CA 1.116 10 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 10 B: 27 C: 27 D: 6 E: 29 F: 30 G: 10 H: 8 CC for partial structure against native data = 16.46 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.605, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.756, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.768, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.774, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.776, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.777, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.778, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.778, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.777, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1500 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 17.894 2.076 0.220 0.416 0.833 0.567 CB 1.690 B: 10 12.317 2.078 0.498 0.557 1.000 0.444 CA 1.247 C: 27 18.037 2.160 0.226 0.421 0.846 0.423 CB 1.714 25 residues pruned to eliminate duplicates D: 24 19.125 2.115 0.519 0.418 0.783 0.565 CB 1.726 20 residues pruned to eliminate duplicates E: 12 8.156 2.180 -0.128 0.433 0.909 0.545 CB 1.526 12 residues pruned to eliminate duplicates F: 32 18.983 2.135 0.449 0.344 0.806 0.548 CA 1.619 32 residues pruned to eliminate duplicates G: 21 23.784 2.109 0.582 0.899 0.900 0.600 CA 1.266 H: 9 8.714 1.800 0.418 0.479 0.875 0.625 CA 1.408 I: 8 6.359 2.060 0.265 0.388 0.857 0.571 CA 1.211 8 residues pruned to eliminate duplicates J: 30 21.020 2.149 0.370 0.349 0.897 0.483 CB 1.741 30 residues pruned to eliminate duplicates K: 11 5.320 1.825 0.009 0.347 0.900 0.500 CB 1.198 L: 6 6.538 2.104 -0.295 0.704 1.000 1.000 CB 1.638 M: 23 18.931 2.057 0.270 0.538 0.955 0.773 CA 1.560 N: 27 17.456 2.050 0.365 0.404 0.808 0.577 CA 1.675 27 residues pruned to eliminate duplicates O: 10 12.537 2.094 0.252 0.698 0.889 0.778 N 1.497 10 residues pruned to eliminate duplicates P: 18 16.909 2.224 0.149 0.859 0.941 0.824 CA 1.255 Q: 21 16.816 2.133 0.267 0.858 0.950 0.750 CA 1.078 18 residues pruned to eliminate duplicates R: 15 12.118 2.113 0.090 0.821 0.929 0.643 CA 1.147 15 residues pruned to eliminate duplicates S: 20 18.189 2.086 0.377 0.815 0.842 0.526 CA 1.313 20 residues pruned to eliminate duplicates T: 7 7.296 2.224 0.219 0.583 1.000 0.833 CA 1.015 7 residues pruned to eliminate duplicates U: 35 20.631 2.098 0.271 0.385 0.882 0.588 CA 1.700 27 residues pruned to eliminate duplicates V: 23 19.931 2.133 0.562 0.862 0.909 0.682 CA 1.030 19 residues pruned to eliminate duplicates W: 10 12.952 2.219 0.411 0.894 1.000 0.778 CA 0.989 10 residues pruned to eliminate duplicates X: 32 21.748 2.130 0.354 0.434 0.871 0.548 CA 1.666 22 residues pruned to eliminate duplicates Y: 9 9.483 1.764 0.552 0.647 0.875 0.625 CB 1.220 Z: 22 17.078 2.023 0.362 0.545 0.905 0.667 N 1.431 22 residues pruned to eliminate duplicates Z: 7 9.980 2.083 0.613 0.319 1.000 0.500 CB 1.481 Z: 10 4.919 2.047 -0.031 0.869 0.889 0.778 CA 0.679 10 residues pruned to eliminate duplicates Z: 24 28.474 2.110 0.797 0.873 0.913 0.391 CA 1.249 21 residues pruned to eliminate duplicates Z: 9 11.855 2.094 0.139 0.771 1.000 0.875 CB 1.382 9 residues pruned to eliminate duplicates Z: 31 23.287 2.156 0.426 0.399 0.900 0.533 CA 1.709 30 residues pruned to eliminate duplicates Z: 6 6.795 1.877 0.262 0.458 1.000 0.800 O 1.338 4 residues pruned to eliminate duplicates Z: 25 22.193 2.203 0.674 0.858 0.917 0.667 CA 0.987 23 residues pruned to eliminate duplicates Z: 8 8.824 2.080 0.069 0.742 1.000 0.714 CA 1.208 Z: 10 9.143 2.223 0.308 0.496 0.889 0.556 CA 1.184 9 residues pruned to eliminate duplicates Z: 15 20.494 2.208 0.638 0.892 1.000 0.714 CB 1.088 15 residues pruned to eliminate duplicates Z: 21 19.167 2.217 0.465 0.874 0.850 0.650 CB 1.130 21 residues pruned to eliminate duplicates Z: 7 10.275 1.951 0.425 0.402 1.000 0.500 CB 1.673 6 residues pruned to eliminate duplicates Z: 10 9.641 1.915 0.311 0.488 1.000 0.667 CA 1.295 Z: 27 18.969 2.149 0.451 0.325 0.846 0.462 CA 1.709 27 residues pruned to eliminate duplicates Z: 17 17.383 2.240 0.366 0.835 0.875 0.625 CB 1.216 17 residues pruned to eliminate duplicates Z: 22 15.715 2.078 0.310 0.495 0.857 0.714 N 1.478 21 residues pruned to eliminate duplicates Z: 27 19.279 2.165 0.307 0.448 0.846 0.577 CA 1.666 27 residues pruned to eliminate duplicates Z: 21 18.857 2.088 0.261 0.588 0.950 0.850 CA 1.550 22 residues pruned to eliminate duplicates Z: 22 13.999 2.040 0.324 0.750 0.905 0.714 CA 1.000 22 residues pruned to eliminate duplicates Z: 11 9.668 1.864 0.052 0.807 1.000 0.600 CA 1.193 9 residues pruned to eliminate duplicates Z: 27 25.207 2.109 0.621 0.899 0.885 0.577 CA 1.169 26 residues pruned to eliminate duplicates Z: 24 21.839 2.143 0.566 0.839 0.957 0.609 CA 1.059 24 residues pruned to eliminate duplicates Z: 24 15.420 2.020 0.439 0.840 0.783 0.565 CA 1.055 24 residues pruned to eliminate duplicates Z: 19 22.268 2.059 0.403 0.833 0.944 0.444 CA 1.443 19 residues pruned to eliminate duplicates Z: 22 19.801 2.068 0.521 0.513 0.857 0.667 N 1.581 22 residues pruned to eliminate duplicates Z: 10 8.364 1.938 0.270 0.457 0.778 0.667 CB 1.522 Z: 12 6.900 1.778 0.117 0.472 0.818 0.545 CA 1.316 12 residues pruned to eliminate duplicates Z: 23 18.162 2.075 0.679 0.830 0.682 0.364 CA 1.226 23 residues pruned to eliminate duplicates Z: 21 19.825 2.126 0.466 0.533 0.900 0.700 N 1.530 21 residues pruned to eliminate duplicates Z: 11 8.798 2.175 0.123 0.384 0.800 0.500 CB 1.610 11 residues pruned to eliminate duplicates Z: 24 18.912 2.016 0.293 0.606 0.913 0.739 CA 1.498 24 residues pruned to eliminate duplicates Z: 12 14.230 2.091 0.312 0.625 0.909 0.818 N 1.529 12 residues pruned to eliminate duplicates Z: 14 20.951 2.218 1.052 0.896 0.846 0.462 CB 1.081 15 residues pruned to eliminate duplicates Z: 23 24.239 2.152 0.638 0.885 1.000 0.591 CA 1.058 24 residues pruned to eliminate duplicates Z: 7 4.121 1.944 -0.135 0.626 0.833 0.833 CB 1.066 Z: 13 12.489 2.005 0.405 0.503 0.833 0.750 CA 1.532 13 residues pruned to eliminate duplicates Z: 9 3.817 1.573 0.550 0.402 1.000 0.750 CB 0.613 10 residues pruned to eliminate duplicates Z: 9 4.930 1.813 -0.137 0.518 0.750 0.500 O 1.459 9 residues pruned to eliminate duplicates Z: 8 5.374 2.029 -0.176 0.665 1.000 0.571 CA 1.043 8 residues pruned to eliminate duplicates Z: 14 13.115 2.029 0.323 0.435 0.846 0.538 CA 1.714 14 residues pruned to eliminate duplicates Z: 18 15.761 2.094 0.516 0.833 0.941 0.471 CA 0.960 17 residues pruned to eliminate duplicates Z: 6 6.601 1.931 0.216 0.730 1.000 0.600 CA 1.022 Z: 15 10.854 2.056 0.433 0.857 0.786 0.500 CA 0.923 15 residues pruned to eliminate duplicates Z: 16 15.235 2.051 0.627 0.882 0.867 0.267 CA 0.984 16 residues pruned to eliminate duplicates Z: 26 24.275 2.163 0.659 0.897 0.800 0.400 CA 1.211 26 residues pruned to eliminate duplicates Z: 14 17.175 1.993 0.474 0.820 1.000 0.769 CA 1.227 14 residues pruned to eliminate duplicates Z: 23 18.332 2.045 0.400 0.532 0.909 0.636 N 1.455 23 residues pruned to eliminate duplicates Z: 22 28.730 2.171 0.732 0.852 0.905 0.286 CA 1.363 23 residues pruned to eliminate duplicates Z: 31 19.810 2.182 0.348 0.316 0.900 0.600 CA 1.675 38 residues pruned to eliminate duplicates Z: 9 4.689 1.901 0.293 0.823 0.875 0.750 CA 0.583 9 residues pruned to eliminate duplicates Z: 8 3.457 1.946 0.529 0.826 1.000 1.000 CA 0.331 8 residues pruned to eliminate duplicates Z: 12 19.835 1.982 0.662 0.806 0.818 0.364 CB 1.699 12 residues pruned to eliminate duplicates Z: 9 7.030 1.951 0.075 0.834 0.875 0.750 CA 1.015 9 residues pruned to eliminate duplicates Z: 6 2.055 1.515 0.147 0.489 0.800 0.600 CB 0.668 Z: 31 19.633 2.171 0.344 0.302 0.900 0.400 CA 1.703 31 residues pruned to eliminate duplicates Z: 10 5.701 1.940 0.501 0.903 1.000 0.444 CB 0.465 10 residues pruned to eliminate duplicates Z: 9 10.702 1.972 0.366 0.778 1.000 0.750 CA 1.099 9 residues pruned to eliminate duplicates Z: 31 19.185 2.153 0.339 0.287 0.933 0.500 CA 1.655 31 residues pruned to eliminate duplicates Z: 22 15.583 2.071 0.238 0.843 0.857 0.571 CA 1.151 22 residues pruned to eliminate duplicates Z: 8 3.889 1.357 0.677 0.302 0.857 0.571 C 0.940 Z: 7 3.990 1.938 0.312 0.415 0.833 0.167 CA 0.840 7 residues pruned to eliminate duplicates Z: 32 19.413 2.147 0.336 0.317 0.871 0.452 CA 1.708 32 residues pruned to eliminate duplicates Z: 12 6.083 1.986 0.214 0.420 0.818 0.545 CA 1.011 11 residues pruned to eliminate duplicates Z: 12 6.288 1.715 0.261 0.339 0.818 0.273 CB 1.278 12 residues pruned to eliminate duplicates Z: 22 23.992 1.989 0.649 0.870 0.952 0.524 CA 1.224 21 residues pruned to eliminate duplicates Z: 7 6.143 1.666 0.811 0.471 0.833 0.500 CB 1.027 7 residues pruned to eliminate duplicates Z: 20 17.702 1.947 0.318 0.819 0.895 0.474 CA 1.341 20 residues pruned to eliminate duplicates 9 1.562 1.373 0.212 0.203 0.625 0.250 N 0.755 ? Z: 9 6.736 1.887 0.005 0.628 1.000 0.875 CB 1.114 Z: 15 16.672 2.170 0.941 0.847 0.786 0.429 CB 0.999 15 residues pruned to eliminate duplicates Z: 6 3.428 2.048 -0.104 0.342 0.800 0.400 CA 1.239 Z: 8 9.487 2.117 0.454 0.798 0.714 0.286 CB 1.256 8 residues pruned to eliminate duplicates Z: 20 24.145 2.248 0.549 0.853 1.000 0.737 CA 1.176 20 residues pruned to eliminate duplicates Z: 14 12.106 2.026 0.397 0.420 0.846 0.615 N 1.523 14 residues pruned to eliminate duplicates Z: 6 2.770 1.452 0.450 0.566 1.000 0.600 CB 0.552 Z: 11 12.731 1.899 0.541 0.721 0.900 0.700 CA 1.252 11 residues pruned to eliminate duplicates Z: 17 14.497 2.132 0.604 0.736 0.625 0.250 CA 1.372 17 residues pruned to eliminate duplicates Z: 29 18.502 2.072 0.345 0.373 0.857 0.500 CB 1.676 29 residues pruned to eliminate duplicates Z: 6 12.852 2.018 0.914 0.838 1.000 0.600 CA 1.113 6 residues pruned to eliminate duplicates Z: 6 7.934 1.841 0.391 0.521 1.000 0.800 CB 1.356 Z: 8 5.060 1.831 0.209 0.571 1.000 0.857 CA 0.807 8 residues pruned to eliminate duplicates Z: 20 9.622 1.811 0.660 0.620 0.895 0.737 CA 0.732 20 residues pruned to eliminate duplicates Z: 7 2.320 1.149 0.403 0.471 0.667 0.500 N 0.908 Z: 6 5.605 1.641 0.417 0.401 1.000 0.600 O 1.196 Z: 10 4.888 1.799 0.131 0.295 0.778 0.222 CA 1.294 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.408 2.265 0.198 0.477 0.833 0.667 CA 1.369 7 residues pruned to eliminate duplicates Z: 10 10.078 2.273 0.243 0.516 1.000 0.778 CA 1.171 10 residues pruned to eliminate duplicates Z: 12 10.668 2.017 0.378 0.573 1.000 0.545 CA 1.079 11 residues pruned to eliminate duplicates Z: 7 8.300 1.992 0.723 0.496 0.833 0.667 CA 1.189 7 residues pruned to eliminate duplicates Z: 11 10.321 2.044 0.519 0.541 0.900 0.500 CA 1.121 13 residues pruned to eliminate duplicates Z: 27 28.238 2.156 0.834 0.913 0.923 0.538 CA 1.073 27 residues pruned to eliminate duplicates Z: 26 28.062 2.231 0.712 0.854 0.960 0.640 CA 1.131 25 residues pruned to eliminate duplicates Z: 26 20.544 2.184 0.250 0.902 0.960 0.800 CA 1.118 26 residues pruned to eliminate duplicates Z: 27 21.877 2.171 0.542 0.849 0.962 0.654 CA 0.988 27 residues pruned to eliminate duplicates Z: 27 21.825 2.092 0.360 0.873 0.962 0.654 CA 1.140 27 residues pruned to eliminate duplicates Z: 27 24.914 2.185 0.655 0.837 0.962 0.692 CA 1.051 27 residues pruned to eliminate duplicates Z: 26 31.040 2.213 0.719 0.867 1.000 0.560 CA 1.193 26 residues pruned to eliminate duplicates Z: 18 25.742 2.285 0.726 0.874 0.941 0.412 CA 1.224 18 residues pruned to eliminate duplicates Z: 27 30.332 2.262 0.651 0.835 0.962 0.577 CA 1.241 27 residues pruned to eliminate duplicates Z: 26 30.959 2.245 0.713 0.886 0.960 0.560 CB 1.210 26 residues pruned to eliminate duplicates Z: 26 26.693 2.246 0.645 0.883 0.960 0.600 CA 1.088 26 residues pruned to eliminate duplicates Z: 17 18.251 2.242 0.750 0.735 0.812 0.375 CB 1.159 17 residues pruned to eliminate duplicates Z: 26 20.050 2.205 0.312 0.824 0.960 0.600 CA 1.090 26 residues pruned to eliminate duplicates Z: 26 26.967 2.231 0.691 0.845 0.960 0.600 CA 1.107 26 residues pruned to eliminate duplicates Z: 26 30.272 2.252 0.710 0.868 0.960 0.560 CA 1.197 26 residues pruned to eliminate duplicates Z: 26 25.079 2.220 0.673 0.855 0.880 0.600 CB 1.132 26 residues pruned to eliminate duplicates Z: 26 30.136 2.250 0.705 0.878 0.920 0.600 CA 1.240 26 residues pruned to eliminate duplicates Z: 25 29.438 2.246 0.989 0.883 0.833 0.750 CB 1.167 25 residues pruned to eliminate duplicates Z: 28 22.621 2.141 0.623 0.822 0.815 0.519 CA 1.163 28 residues pruned to eliminate duplicates Z: 27 29.183 2.197 0.830 0.849 0.846 0.615 CA 1.247 27 residues pruned to eliminate duplicates Z: 26 34.646 2.235 0.825 0.897 0.960 0.520 CB 1.267 26 residues pruned to eliminate duplicates Z: 17 19.997 2.096 0.969 0.881 0.875 0.312 CB 1.003 17 residues pruned to eliminate duplicates Z: 15 22.516 2.143 1.054 0.896 1.000 0.714 CB 0.980 15 residues pruned to eliminate duplicates Z: 18 20.570 2.077 0.913 0.804 0.882 0.353 CB 1.091 18 residues pruned to eliminate duplicates Z: 26 26.157 2.169 0.793 0.893 0.920 0.600 CA 1.050 25 residues pruned to eliminate duplicates Z: 28 19.073 2.038 0.418 0.844 0.963 0.667 CA 0.982 28 residues pruned to eliminate duplicates Z: 11 11.969 2.130 0.478 0.715 0.900 0.600 CA 1.099 8 residues pruned to eliminate duplicates Z: 26 22.159 2.116 0.548 0.846 0.920 0.400 CA 1.093 26 residues pruned to eliminate duplicates Z: 16 10.932 1.976 0.259 0.790 0.867 0.467 CA 1.015 16 residues pruned to eliminate duplicates Z: 17 10.157 2.130 0.170 0.730 0.938 0.562 CA 0.883 17 residues pruned to eliminate duplicates Z: 14 17.293 2.270 0.481 0.897 0.923 0.308 CA 1.107 14 residues pruned to eliminate duplicates Z: 25 30.661 2.209 0.676 0.881 1.000 0.458 CA 1.224 25 residues pruned to eliminate duplicates Z: 12 10.536 2.194 0.694 0.806 0.818 0.000 CA 0.800 12 residues pruned to eliminate duplicates Z: 23 28.972 2.080 0.724 0.788 0.955 0.273 CA 1.402 23 residues pruned to eliminate duplicates Z: 16 11.856 2.190 0.483 0.800 0.867 0.400 CA 0.836 16 residues pruned to eliminate duplicates Z: 22 26.666 2.233 0.577 0.851 0.905 0.524 CA 1.352 22 residues pruned to eliminate duplicates Z: 21 28.219 2.205 0.612 0.807 0.900 0.500 CA 1.510 22 residues pruned to eliminate duplicates Z: 22 20.185 2.040 0.426 0.809 0.857 0.190 CA 1.349 22 residues pruned to eliminate duplicates Z: 20 19.379 2.189 0.301 0.913 0.947 0.316 CA 1.166 20 residues pruned to eliminate duplicates Z: 26 30.502 2.228 0.578 0.860 0.960 0.320 CA 1.328 26 residues pruned to eliminate duplicates Z: 19 16.347 2.112 0.528 0.822 0.667 0.056 CA 1.354 19 residues pruned to eliminate duplicates Z: 16 12.958 1.939 0.472 0.639 0.867 0.200 CA 1.187 16 residues pruned to eliminate duplicates Z: 25 22.895 2.171 0.635 0.857 0.875 0.167 CA 1.109 25 residues pruned to eliminate duplicates Z: 22 25.763 2.211 0.731 0.873 0.810 0.381 CA 1.322 22 residues pruned to eliminate duplicates Z: 12 23.616 2.156 0.955 0.799 0.909 0.273 CA 1.431 12 residues pruned to eliminate duplicates Z: 23 26.729 2.088 0.806 0.880 0.909 0.318 CA 1.205 23 residues pruned to eliminate duplicates Z: 11 16.274 2.158 0.664 0.660 0.700 0.200 N 1.764 11 residues pruned to eliminate duplicates Z: 11 18.259 2.163 0.754 0.673 0.800 0.300 CA 1.622 11 residues pruned to eliminate duplicates Z: 20 19.727 2.089 0.435 0.757 0.789 0.158 CB 1.520 20 residues pruned to eliminate duplicates Z: 11 19.456 2.137 0.693 0.703 0.900 0.100 CA 1.571 11 residues pruned to eliminate duplicates Z: 6 6.063 1.969 -0.071 0.430 1.000 0.600 CA 1.594 12 residues pruned to eliminate duplicates Z: 6 9.600 2.237 0.552 0.274 1.000 0.800 CA 1.597 6 residues pruned to eliminate duplicates Z: 6 5.445 1.596 0.570 0.457 1.000 0.600 CA 1.015 6 residues pruned to eliminate duplicates Z: 30 21.654 2.042 0.421 0.492 0.897 0.621 CA 1.559 30 residues pruned to eliminate duplicates Z: 22 21.969 2.152 0.445 0.573 0.905 0.810 CA 1.588 22 residues pruned to eliminate duplicates Z: 26 19.444 2.029 0.523 0.533 0.840 0.600 N 1.449 26 residues pruned to eliminate duplicates Z: 10 16.105 2.168 0.476 0.756 0.889 0.778 CA 1.503 10 residues pruned to eliminate duplicates Z: 26 18.047 2.038 0.375 0.523 0.880 0.720 N 1.430 26 residues pruned to eliminate duplicates Z: 22 18.287 2.144 0.372 0.496 0.905 0.762 N 1.505 22 residues pruned to eliminate duplicates Z: 30 16.719 2.023 0.285 0.452 0.862 0.621 N 1.455 29 residues pruned to eliminate duplicates Z: 6 3.345 1.721 0.495 0.428 1.000 0.200 N 0.626 6 residues pruned to eliminate duplicates Z: 22 18.060 2.138 0.361 0.476 0.905 0.714 N 1.534 22 residues pruned to eliminate duplicates Z: 21 11.539 2.062 0.079 0.398 0.800 0.600 N 1.615 21 residues pruned to eliminate duplicates Z: 25 18.773 2.085 0.399 0.523 0.875 0.667 N 1.468 25 residues pruned to eliminate duplicates Z: 16 11.363 2.001 0.348 0.508 0.867 0.600 N 1.246 16 residues pruned to eliminate duplicates Z: 23 19.405 2.090 0.419 0.497 0.864 0.727 CB 1.619 24 residues pruned to eliminate duplicates Z: 6 3.059 1.410 0.725 0.333 0.800 0.800 CA 0.844 6 residues pruned to eliminate duplicates Z: 8 7.596 1.934 0.262 0.523 0.857 0.571 CB 1.342 9 residues pruned to eliminate duplicates Z: 6 4.619 1.625 0.510 0.223 1.000 0.200 CA 1.165 Z: 6 6.034 2.026 0.178 0.371 1.000 0.400 CA 1.298 6 residues pruned to eliminate duplicates Z: 11 11.784 2.288 0.188 0.320 1.000 0.500 CA 1.670 11 residues pruned to eliminate duplicates Z: 16 12.022 2.185 0.286 0.340 0.867 0.533 CB 1.517 16 residues pruned to eliminate duplicates Z: 33 19.641 2.104 0.304 0.360 0.844 0.500 CA 1.744 33 residues pruned to eliminate duplicates Z: 30 25.498 2.188 0.382 0.414 0.966 0.448 CA 1.774 30 residues pruned to eliminate duplicates Z: 15 11.033 2.192 0.232 0.372 0.786 0.500 CA 1.595 15 residues pruned to eliminate duplicates Z: 18 13.726 2.178 0.279 0.329 0.882 0.529 CB 1.635 18 residues pruned to eliminate duplicates Z: 31 16.469 2.151 0.374 0.269 0.800 0.400 CA 1.654 31 residues pruned to eliminate duplicates Z: 31 16.274 2.142 0.172 0.296 0.933 0.433 CA 1.593 31 residues pruned to eliminate duplicates Z: 15 13.628 2.191 0.294 0.327 0.929 0.429 CA 1.673 15 residues pruned to eliminate duplicates Z: 10 12.348 2.053 0.431 0.741 1.000 0.667 CA 1.129 10 residues pruned to eliminate duplicates Z: 10 13.988 2.025 0.591 0.831 1.000 0.889 CA 1.087 10 residues pruned to eliminate duplicates Z: 11 11.130 1.951 0.409 0.811 1.000 0.900 CA 0.977 11 residues pruned to eliminate duplicates Z: 11 10.344 1.954 0.402 0.615 1.000 0.600 CA 1.070 11 residues pruned to eliminate duplicates Z: 11 10.836 1.958 0.373 0.680 0.900 0.500 CA 1.201 11 residues pruned to eliminate duplicates Z: 11 10.195 1.934 0.347 0.700 0.900 0.500 CA 1.145 11 residues pruned to eliminate duplicates Z: 11 9.582 1.934 0.519 0.573 0.900 0.400 CA 1.068 11 residues pruned to eliminate duplicates Z: 11 10.834 1.965 0.406 0.710 0.900 0.600 CA 1.139 11 residues pruned to eliminate duplicates Z: 10 9.864 1.776 0.229 0.556 1.000 0.222 CA 1.426 4 residues pruned to eliminate duplicates Z: 8 7.321 1.824 0.029 0.747 1.000 0.571 CA 1.182 8 residues pruned to eliminate duplicates Z: 8 4.129 2.006 -0.059 0.530 0.714 0.429 CA 1.123 8 residues pruned to eliminate duplicates Z: 9 5.078 1.836 0.051 0.487 1.000 0.250 CB 0.943 8 residues pruned to eliminate duplicates Z: 7 8.621 1.944 0.222 0.812 0.833 0.333 CA 1.356 8 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 30 B: 9 C: 28 D: 27 E: 7 F: 29 G: 10 H: 9 CC for partial structure against native data = 16.05 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.598, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.630, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.749, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.763, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.769, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.773, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.775, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.777, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.777, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.778, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1513 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 20.269 2.142 0.373 0.383 0.821 0.607 CA 1.796 B: 11 22.149 2.136 0.734 0.816 0.900 0.300 CA 1.597 C: 31 20.041 2.125 0.504 0.309 0.867 0.433 CA 1.633 18 residues pruned to eliminate duplicates D: 9 6.215 1.877 0.466 0.327 0.875 0.500 CB 1.103 E: 6 2.739 1.765 -0.146 0.396 1.000 0.600 CB 0.907 F: 23 24.327 2.162 0.650 0.890 0.955 0.727 CB 1.096 G: 10 15.558 2.264 0.151 0.582 1.000 0.778 CB 1.839 10 residues pruned to eliminate duplicates H: 29 20.082 2.119 0.376 0.451 0.786 0.571 CB 1.741 30 residues pruned to eliminate duplicates I: 28 14.902 2.133 0.205 0.278 0.815 0.481 CA 1.760 28 residues pruned to eliminate duplicates J: 7 8.021 2.212 0.445 0.291 0.833 0.500 CA 1.555 9 residues pruned to eliminate duplicates K: 32 17.384 2.005 0.430 0.384 0.806 0.516 CA 1.528 26 residues pruned to eliminate duplicates L: 14 7.310 1.803 0.334 0.398 0.923 0.462 CA 1.016 M: 13 9.780 2.026 0.199 0.381 0.833 0.583 CB 1.583 13 residues pruned to eliminate duplicates N: 9 9.927 1.889 0.121 0.730 1.000 0.875 CB 1.347 O: 14 9.966 2.098 0.235 0.828 0.769 0.615 CA 1.044 13 residues pruned to eliminate duplicates P: 29 16.979 2.117 0.246 0.361 0.857 0.500 CA 1.647 28 residues pruned to eliminate duplicates Q: 20 26.988 2.106 0.650 0.853 0.895 0.579 CA 1.472 10 residues pruned to eliminate duplicates R: 9 8.684 1.699 0.650 0.633 0.875 0.750 N 1.104 S: 10 11.243 1.901 0.454 0.752 0.778 0.556 CA 1.393 10 residues pruned to eliminate duplicates T: 14 10.059 1.965 0.263 0.506 0.846 0.692 N 1.321 U: 20 18.086 2.207 0.378 0.842 0.895 0.632 CA 1.137 20 residues pruned to eliminate duplicates V: 30 26.255 2.158 0.407 0.489 0.897 0.621 CA 1.812 30 residues pruned to eliminate duplicates W: 9 7.986 2.017 0.418 0.399 0.750 0.625 CA 1.464 X: 18 11.947 2.141 0.372 0.839 0.941 0.706 CA 0.783 19 residues pruned to eliminate duplicates Y: 29 21.627 2.206 0.313 0.380 0.893 0.500 CA 1.795 29 residues pruned to eliminate duplicates Z: 10 13.679 2.033 0.783 0.463 0.889 0.667 CB 1.469 14 residues pruned to eliminate duplicates Z: 32 18.914 2.121 0.326 0.374 0.806 0.548 CA 1.713 24 residues pruned to eliminate duplicates Z: 9 11.481 2.118 0.445 0.811 0.625 0.250 CB 1.620 9 residues pruned to eliminate duplicates Z: 6 3.779 1.833 0.084 0.380 0.800 0.400 CA 1.208 6 residues pruned to eliminate duplicates Z: 31 21.655 2.130 0.389 0.393 0.867 0.500 CA 1.727 18 residues pruned to eliminate duplicates Z: 12 22.080 2.058 0.784 0.865 0.909 0.364 CB 1.461 12 residues pruned to eliminate duplicates Z: 8 5.938 1.736 0.260 0.525 0.857 0.571 CB 1.168 Z: 16 14.511 2.115 0.349 0.435 0.867 0.467 CA 1.621 16 residues pruned to eliminate duplicates Z: 9 7.026 2.168 -0.024 0.378 0.875 0.500 N 1.527 9 residues pruned to eliminate duplicates Z: 26 26.089 2.180 0.743 0.858 0.880 0.280 CB 1.149 22 residues pruned to eliminate duplicates Z: 24 19.500 2.160 0.282 0.898 1.000 0.913 CA 1.051 24 residues pruned to eliminate duplicates Z: 27 21.007 2.117 0.643 0.882 0.962 0.769 CA 0.891 27 residues pruned to eliminate duplicates Z: 21 24.213 2.157 0.493 0.873 0.850 0.350 CA 1.440 21 residues pruned to eliminate duplicates Z: 26 19.782 2.123 0.575 0.876 0.880 0.760 CA 0.977 26 residues pruned to eliminate duplicates Z: 12 14.988 2.085 0.358 0.796 1.000 0.545 CA 1.231 12 residues pruned to eliminate duplicates Z: 10 9.910 1.800 0.306 0.883 0.889 0.222 CB 1.144 10 residues pruned to eliminate duplicates Z: 21 16.519 2.151 0.370 0.875 0.900 0.650 CA 1.013 21 residues pruned to eliminate duplicates Z: 13 10.342 2.099 0.250 0.396 0.917 0.667 N 1.386 16 residues pruned to eliminate duplicates Z: 14 10.705 1.930 0.363 0.399 0.923 0.615 CA 1.360 Z: 20 12.166 1.966 0.225 0.509 0.895 0.737 N 1.284 10 residues pruned to eliminate duplicates Z: 9 5.184 1.946 -0.231 0.755 0.875 0.750 CA 1.115 Z: 9 10.729 2.031 -0.034 0.679 1.000 0.625 N 1.640 9 residues pruned to eliminate duplicates Z: 26 20.613 2.059 0.307 0.871 1.000 0.720 CA 1.118 26 residues pruned to eliminate duplicates Z: 6 4.267 1.793 0.091 0.379 1.000 0.600 N 1.110 Z: 22 15.982 2.108 0.153 0.492 0.952 0.714 N 1.520 23 residues pruned to eliminate duplicates Z: 11 8.058 1.881 -0.002 0.863 1.000 0.700 CA 0.996 9 residues pruned to eliminate duplicates Z: 22 24.651 2.174 0.507 0.822 0.905 0.429 CA 1.373 22 residues pruned to eliminate duplicates Z: 22 22.055 2.188 0.565 0.832 0.762 0.238 CA 1.385 21 residues pruned to eliminate duplicates Z: 10 5.912 1.655 0.482 0.493 0.667 0.556 CA 1.213 10 residues pruned to eliminate duplicates Z: 12 7.833 1.927 0.323 0.427 1.000 0.455 CA 1.000 12 residues pruned to eliminate duplicates Z: 25 28.548 2.153 0.708 0.894 0.958 0.500 CA 1.186 25 residues pruned to eliminate duplicates Z: 7 3.562 1.827 -0.255 0.543 1.000 0.500 CB 1.025 7 residues pruned to eliminate duplicates Z: 23 22.947 2.170 0.717 0.894 0.818 0.500 CA 1.152 23 residues pruned to eliminate duplicates Z: 6 2.757 1.794 -0.396 0.395 1.000 0.400 CB 1.270 5 residues pruned to eliminate duplicates Z: 11 5.397 1.602 0.602 0.394 0.900 0.500 CB 0.826 10 residues pruned to eliminate duplicates Z: 20 14.551 2.110 0.122 0.447 0.947 0.579 N 1.572 20 residues pruned to eliminate duplicates Z: 30 17.810 2.097 0.300 0.450 0.793 0.552 CA 1.610 30 residues pruned to eliminate duplicates Z: 15 17.387 2.143 0.570 0.535 0.857 0.786 CA 1.556 15 residues pruned to eliminate duplicates Z: 9 4.461 1.582 0.268 0.495 0.875 0.750 N 0.903 6 residues pruned to eliminate duplicates Z: 8 6.690 1.807 0.386 0.483 0.857 0.714 CA 1.199 8 residues pruned to eliminate duplicates Z: 23 19.713 2.097 0.614 0.873 0.909 0.591 CB 0.995 23 residues pruned to eliminate duplicates Z: 24 25.781 2.066 0.584 0.827 1.000 0.565 CA 1.237 24 residues pruned to eliminate duplicates Z: 18 17.979 2.167 0.596 0.836 0.882 0.529 CA 1.070 18 residues pruned to eliminate duplicates Z: 27 21.809 2.132 0.334 0.464 0.923 0.615 CA 1.690 41 residues pruned to eliminate duplicates Z: 19 17.675 2.174 0.372 0.881 1.000 0.778 CA 1.011 19 residues pruned to eliminate duplicates Z: 8 12.748 2.065 0.507 0.909 0.857 0.429 CB 1.282 8 residues pruned to eliminate duplicates Z: 6 6.190 1.806 0.093 0.833 0.800 0.800 CB 1.315 Z: 24 24.364 2.154 0.652 0.901 0.913 0.696 CB 1.116 24 residues pruned to eliminate duplicates Z: 14 10.373 1.920 0.101 0.538 1.000 0.692 N 1.311 14 residues pruned to eliminate duplicates Z: 20 10.781 2.045 0.198 0.343 0.789 0.421 CB 1.517 20 residues pruned to eliminate duplicates Z: 6 2.668 1.562 -0.007 0.484 0.800 0.800 CA 0.977 Z: 9 9.473 2.102 -0.028 0.864 1.000 0.875 CA 1.201 9 residues pruned to eliminate duplicates Z: 23 20.689 2.029 0.747 0.697 0.727 0.273 CA 1.430 23 residues pruned to eliminate duplicates Z: 14 15.251 1.944 0.486 0.754 1.000 0.385 CA 1.168 14 residues pruned to eliminate duplicates Z: 13 9.550 1.905 0.263 0.453 1.000 0.750 CB 1.202 13 residues pruned to eliminate duplicates Z: 8 6.882 1.904 0.462 0.853 1.000 0.429 CA 0.690 5 residues pruned to eliminate duplicates Z: 19 18.628 2.090 0.366 0.848 0.889 0.611 CA 1.283 19 residues pruned to eliminate duplicates Z: 15 12.341 2.094 0.210 0.485 0.857 0.643 CB 1.541 15 residues pruned to eliminate duplicates Z: 10 12.997 2.071 0.238 0.833 1.000 0.778 CA 1.268 11 residues pruned to eliminate duplicates Z: 29 16.450 1.992 0.403 0.324 0.857 0.571 CA 1.576 29 residues pruned to eliminate duplicates Z: 22 19.472 2.056 0.707 0.853 0.714 0.286 CA 1.252 22 residues pruned to eliminate duplicates Z: 6 4.886 1.822 0.369 0.717 1.000 0.800 CB 0.720 Z: 17 14.188 2.160 0.329 0.835 0.938 0.500 CA 0.988 17 residues pruned to eliminate duplicates Z: 10 4.753 1.817 0.056 0.260 1.000 0.444 CB 1.087 10 residues pruned to eliminate duplicates Z: 11 6.958 1.869 0.165 0.472 0.900 0.500 CA 1.156 9 residues pruned to eliminate duplicates Z: 25 20.854 2.091 0.623 0.863 0.917 0.667 CA 1.004 24 residues pruned to eliminate duplicates Z: 14 14.244 2.067 0.509 0.851 0.692 0.231 CB 1.354 14 residues pruned to eliminate duplicates Z: 13 9.885 1.824 0.574 0.512 0.833 0.500 N 1.179 9 residues pruned to eliminate duplicates Z: 10 10.554 1.977 0.299 0.878 1.000 1.000 CA 0.995 10 residues pruned to eliminate duplicates Z: 26 22.140 2.057 0.709 0.887 0.880 0.240 CB 1.032 26 residues pruned to eliminate duplicates Z: 12 12.512 2.065 0.426 0.474 0.909 0.636 CA 1.447 Z: 18 19.072 2.138 0.534 0.883 0.941 0.588 CB 1.083 18 residues pruned to eliminate duplicates Z: 18 14.965 2.084 0.295 0.440 0.824 0.647 CA 1.737 18 residues pruned to eliminate duplicates Z: 15 18.239 2.027 0.684 0.898 1.000 0.786 CB 1.021 15 residues pruned to eliminate duplicates Z: 9 6.708 1.629 0.418 0.632 0.750 0.625 N 1.210 9 residues pruned to eliminate duplicates Z: 13 14.078 2.071 0.877 0.891 0.833 0.583 CB 0.902 13 residues pruned to eliminate duplicates Z: 7 12.285 2.033 0.542 0.867 1.000 0.833 CA 1.170 7 residues pruned to eliminate duplicates Z: 16 7.253 1.934 0.081 0.247 0.867 0.333 CB 1.385 16 residues pruned to eliminate duplicates Z: 8 10.781 2.062 0.329 0.521 0.857 0.571 CB 1.699 8 residues pruned to eliminate duplicates Z: 7 3.476 1.787 0.316 0.429 0.833 0.500 CA 0.779 7 residues pruned to eliminate duplicates Z: 12 18.685 2.128 0.656 0.783 0.818 0.455 CA 1.524 13 residues pruned to eliminate duplicates Z: 10 3.130 1.725 0.158 0.288 0.778 0.333 CA 0.852 10 residues pruned to eliminate duplicates Z: 15 15.752 2.203 0.255 0.742 0.929 0.500 CA 1.321 15 residues pruned to eliminate duplicates Z: 20 13.664 2.170 0.420 0.847 0.947 0.789 CA 0.797 20 residues pruned to eliminate duplicates Z: 6 4.458 1.687 0.422 0.425 0.800 0.400 C 1.123 Z: 27 25.665 2.121 0.668 0.911 0.962 0.846 CA 1.049 27 residues pruned to eliminate duplicates Z: 11 10.566 2.182 0.390 0.356 0.700 0.500 CA 1.838 11 residues pruned to eliminate duplicates Z: 7 8.830 2.107 -0.079 0.832 1.000 1.000 CA 1.395 7 residues pruned to eliminate duplicates Z: 24 21.143 2.175 0.647 0.877 0.783 0.522 CA 1.142 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 16.355 2.141 0.370 0.354 0.846 0.577 CA 1.513 27 residues pruned to eliminate duplicates Z: 30 21.346 2.225 0.394 0.377 0.828 0.586 CA 1.761 47 residues pruned to eliminate duplicates Z: 6 5.871 1.629 0.401 0.445 1.000 0.600 CA 1.218 Z: 6 2.223 1.801 0.631 0.106 0.600 0.000 CA 0.931 Z: 6 4.370 1.711 0.626 0.266 1.000 0.200 CA 0.917 Z: 6 4.716 1.807 0.400 0.353 1.000 0.400 CA 0.978 5 residues pruned to eliminate duplicates Z: 6 2.305 1.837 -0.066 0.270 0.600 0.400 CB 1.300 6 residues pruned to eliminate duplicates Z: 31 18.984 2.166 0.263 0.339 0.900 0.567 CA 1.678 31 residues pruned to eliminate duplicates Z: 31 21.329 2.165 0.424 0.406 0.833 0.467 CA 1.673 45 residues pruned to eliminate duplicates Z: 6 5.257 1.802 0.754 0.306 0.600 0.200 CA 1.537 6 residues pruned to eliminate duplicates Z: 31 18.232 2.183 0.264 0.369 0.833 0.500 CA 1.665 16 residues pruned to eliminate duplicates Z: 6 3.155 1.976 -0.068 0.207 0.800 0.600 CB 1.354 6 residues pruned to eliminate duplicates Z: 32 21.823 2.157 0.387 0.424 0.871 0.613 CA 1.627 31 residues pruned to eliminate duplicates Z: 6 3.828 1.749 0.056 0.281 1.000 0.600 CA 1.187 6 residues pruned to eliminate duplicates Z: 15 14.270 2.202 0.232 0.359 0.929 0.643 CA 1.762 15 residues pruned to eliminate duplicates Z: 31 17.535 2.124 0.288 0.323 0.833 0.467 CA 1.707 22 residues pruned to eliminate duplicates Z: 7 4.273 1.880 0.443 0.400 0.667 0.500 CA 1.072 7 residues pruned to eliminate duplicates Z: 12 10.323 2.013 0.338 0.495 1.000 0.455 CA 1.161 12 residues pruned to eliminate duplicates Z: 19 17.373 2.161 0.507 0.830 0.889 0.556 CA 1.063 19 residues pruned to eliminate duplicates Z: 27 25.645 2.182 0.519 0.890 1.000 0.692 CA 1.092 27 residues pruned to eliminate duplicates Z: 27 28.103 2.184 0.569 0.868 1.000 0.692 CA 1.176 27 residues pruned to eliminate duplicates Z: 26 23.856 2.206 0.507 0.911 0.920 0.520 CA 1.105 26 residues pruned to eliminate duplicates Z: 26 30.441 2.222 0.694 0.916 1.000 0.440 CA 1.142 26 residues pruned to eliminate duplicates Z: 23 23.848 2.084 0.657 0.879 0.955 0.545 CB 1.118 23 residues pruned to eliminate duplicates Z: 27 28.534 2.210 0.602 0.871 0.962 0.654 CA 1.199 27 residues pruned to eliminate duplicates Z: 26 28.283 2.209 0.793 0.905 0.920 0.640 CA 1.105 26 residues pruned to eliminate duplicates Z: 28 24.179 2.097 0.696 0.817 0.889 0.519 CA 1.117 28 residues pruned to eliminate duplicates Z: 20 25.754 2.231 0.927 0.882 1.000 0.632 CA 0.994 20 residues pruned to eliminate duplicates Z: 26 28.341 2.213 0.707 0.913 0.920 0.440 CA 1.155 26 residues pruned to eliminate duplicates Z: 22 26.209 2.171 0.720 0.907 1.000 0.429 CA 1.088 22 residues pruned to eliminate duplicates Z: 27 27.811 2.172 0.790 0.860 0.885 0.500 CA 1.166 27 residues pruned to eliminate duplicates Z: 28 27.158 2.176 0.528 0.844 0.963 0.556 CB 1.214 28 residues pruned to eliminate duplicates Z: 26 28.093 2.226 0.683 0.877 0.920 0.600 CB 1.184 26 residues pruned to eliminate duplicates Z: 27 27.338 2.182 0.846 0.841 0.885 0.423 CB 1.122 27 residues pruned to eliminate duplicates Z: 24 21.391 2.136 0.679 0.806 0.870 0.435 CB 1.095 24 residues pruned to eliminate duplicates Z: 27 32.176 2.188 0.839 0.883 0.923 0.462 CA 1.228 27 residues pruned to eliminate duplicates Z: 10 15.876 2.194 0.985 0.900 0.889 0.556 CB 0.976 10 residues pruned to eliminate duplicates Z: 28 24.090 2.058 0.790 0.857 0.889 0.519 CB 1.043 28 residues pruned to eliminate duplicates Z: 27 28.564 2.193 0.751 0.882 0.885 0.462 CA 1.193 27 residues pruned to eliminate duplicates Z: 25 26.048 2.210 0.716 0.839 0.833 0.458 CB 1.256 25 residues pruned to eliminate duplicates Z: 28 28.032 2.125 0.791 0.813 0.926 0.556 CA 1.166 28 residues pruned to eliminate duplicates Z: 27 23.124 2.155 0.832 0.875 0.769 0.308 CB 1.086 27 residues pruned to eliminate duplicates Z: 28 30.623 2.194 0.758 0.825 0.926 0.593 CA 1.245 27 residues pruned to eliminate duplicates Z: 25 23.757 2.182 0.853 0.865 0.792 0.458 CB 1.110 25 residues pruned to eliminate duplicates Z: 26 27.249 2.197 0.733 0.868 0.920 0.680 CA 1.137 26 residues pruned to eliminate duplicates Z: 11 7.939 2.044 0.392 0.746 0.900 0.500 CA 0.787 11 residues pruned to eliminate duplicates Z: 15 13.910 2.103 0.626 0.797 1.000 0.571 CA 0.838 12 residues pruned to eliminate duplicates Z: 27 19.752 2.137 0.399 0.881 0.885 0.615 CA 1.060 27 residues pruned to eliminate duplicates Z: 10 10.008 2.202 0.729 0.806 1.000 0.778 CA 0.671 10 residues pruned to eliminate duplicates Z: 25 26.811 2.241 0.517 0.860 0.958 0.500 CA 1.236 25 residues pruned to eliminate duplicates Z: 16 14.246 2.234 0.550 0.783 0.867 0.267 CA 0.955 17 residues pruned to eliminate duplicates Z: 25 23.433 2.167 0.574 0.848 0.833 0.250 CA 1.248 25 residues pruned to eliminate duplicates Z: 22 25.271 2.156 0.525 0.758 0.905 0.429 CA 1.474 22 residues pruned to eliminate duplicates Z: 28 29.342 2.165 0.685 0.837 0.926 0.333 CA 1.251 28 residues pruned to eliminate duplicates Z: 17 19.567 2.052 0.511 0.895 0.938 0.375 CA 1.206 17 residues pruned to eliminate duplicates Z: 24 24.005 2.186 0.774 0.825 0.739 0.174 CA 1.318 24 residues pruned to eliminate duplicates Z: 19 19.021 2.095 0.671 0.860 0.722 0.500 CA 1.304 19 residues pruned to eliminate duplicates Z: 21 17.711 2.174 0.567 0.762 0.750 0.150 CA 1.228 21 residues pruned to eliminate duplicates Z: 18 23.481 2.232 0.639 0.786 0.824 0.176 CA 1.470 18 residues pruned to eliminate duplicates Z: 22 18.262 2.105 0.688 0.770 0.619 0.333 CA 1.427 22 residues pruned to eliminate duplicates Z: 21 18.864 2.100 0.707 0.765 0.900 0.350 CA 1.033 21 residues pruned to eliminate duplicates Z: 23 19.848 2.173 0.501 0.740 0.727 0.364 CA 1.438 23 residues pruned to eliminate duplicates Z: 21 28.903 2.173 0.872 0.821 0.850 0.150 CA 1.416 21 residues pruned to eliminate duplicates Z: 18 22.265 2.181 0.644 0.887 0.882 0.235 CA 1.230 18 residues pruned to eliminate duplicates Z: 11 15.763 2.088 0.477 0.697 0.900 0.200 CA 1.501 11 residues pruned to eliminate duplicates Z: 24 38.364 2.225 0.826 0.880 1.000 0.261 CA 1.426 27 residues pruned to eliminate duplicates Z: 18 19.320 2.124 0.503 0.805 0.706 0.176 CA 1.593 18 residues pruned to eliminate duplicates Z: 21 28.935 2.181 0.755 0.809 0.900 0.350 CA 1.434 21 residues pruned to eliminate duplicates Z: 10 8.212 2.037 0.630 0.698 0.444 0.222 CB 1.548 10 residues pruned to eliminate duplicates Z: 10 8.032 1.829 0.448 0.405 0.889 0.444 CB 1.257 8 residues pruned to eliminate duplicates Z: 7 3.777 1.669 -0.048 0.512 0.833 0.500 CB 1.151 7 residues pruned to eliminate duplicates Z: 11 6.515 1.699 0.442 0.237 0.800 0.400 CA 1.426 11 residues pruned to eliminate duplicates Z: 9 7.348 1.749 0.466 0.290 1.000 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 10 7.135 1.790 0.182 0.383 0.889 0.444 CA 1.432 10 residues pruned to eliminate duplicates Z: 10 13.819 2.140 0.291 0.717 0.889 0.778 CA 1.541 10 residues pruned to eliminate duplicates 6 1.786 1.252 -0.093 0.470 0.800 0.400 O 0.907 ? Z: 6 4.248 1.464 0.653 0.314 1.000 0.600 O 0.964 6 residues pruned to eliminate duplicates Z: 11 7.964 1.832 0.312 0.320 0.900 0.500 CB 1.420 15 residues pruned to eliminate duplicates Z: 11 10.989 1.930 0.335 0.737 1.000 0.700 CA 1.090 10 residues pruned to eliminate duplicates Z: 10 13.270 2.028 0.440 0.810 1.000 0.667 CA 1.156 10 residues pruned to eliminate duplicates Z: 11 12.329 1.941 0.555 0.748 0.900 0.900 CA 1.150 11 residues pruned to eliminate duplicates Z: 9 11.729 2.028 0.593 0.816 1.000 0.875 CA 0.976 10 residues pruned to eliminate duplicates Z: 10 12.728 2.029 0.535 0.838 1.000 0.889 CA 1.018 10 residues pruned to eliminate duplicates Z: 10 12.731 2.059 0.356 0.823 1.000 0.778 CA 1.148 10 residues pruned to eliminate duplicates Z: 11 9.205 1.937 0.434 0.695 0.800 0.600 CA 1.097 11 residues pruned to eliminate duplicates Z: 11 10.063 1.902 0.613 0.649 0.800 0.500 CA 1.129 11 residues pruned to eliminate duplicates Z: 9 8.811 1.916 0.378 0.704 0.875 0.250 CA 1.120 6 residues pruned to eliminate duplicates Z: 10 5.183 1.805 0.202 0.575 0.667 0.111 CA 1.111 10 residues pruned to eliminate duplicates Z: 7 3.873 2.090 -0.125 0.620 0.667 0.500 CA 1.159 7 residues pruned to eliminate duplicates Z: 8 6.916 1.927 0.093 0.528 0.857 0.286 CA 1.408 8 residues pruned to eliminate duplicates Z: 10 6.971 1.853 0.239 0.530 0.778 0.222 CB 1.263 10 residues pruned to eliminate duplicates Z: 7 7.806 1.888 0.248 0.703 1.000 0.667 CB 1.123 5 residues pruned to eliminate duplicates 139 residues left after pruning, divided into chains as follows: A: 30 B: 10 C: 28 D: 24 E: 27 F: 10 G: 10 CC for partial structure against native data = 15.03 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.625, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.763, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.778, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.783, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.786, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.787, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.788, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1531 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 192 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 21.603 2.184 0.362 0.386 0.897 0.586 CA 1.698 B: 28 20.753 2.238 0.302 0.370 0.889 0.556 CA 1.771 28 residues pruned to eliminate duplicates C: 11 12.334 2.005 0.717 0.761 0.700 0.300 CB 1.283 D: 8 9.168 1.654 0.853 0.566 1.000 0.714 N 1.060 E: 18 24.692 2.175 0.553 0.838 0.882 0.412 CA 1.501 11 residues pruned to eliminate duplicates F: 30 17.062 2.026 0.368 0.352 0.862 0.552 CA 1.557 20 residues pruned to eliminate duplicates G: 28 20.604 2.226 0.287 0.373 0.926 0.593 CA 1.712 28 residues pruned to eliminate duplicates H: 11 10.184 1.992 0.305 0.457 1.000 0.600 CA 1.295 I: 27 33.483 2.252 0.710 0.849 0.962 0.346 CA 1.315 J: 27 15.757 2.043 0.253 0.872 0.962 0.808 CA 0.915 27 residues pruned to eliminate duplicates K: 26 19.845 2.176 0.390 0.855 0.960 0.720 CA 1.009 26 residues pruned to eliminate duplicates L: 15 9.694 1.760 0.285 0.348 0.857 0.571 N 1.576 M: 31 17.069 2.187 0.279 0.291 0.867 0.400 CA 1.625 17 residues pruned to eliminate duplicates N: 27 23.669 2.200 0.592 0.855 0.885 0.615 CA 1.106 27 residues pruned to eliminate duplicates O: 19 12.194 2.034 0.244 0.369 0.833 0.556 CA 1.569 10 residues pruned to eliminate duplicates P: 10 10.159 2.089 0.207 0.524 0.889 0.889 N 1.476 9 residues pruned to eliminate duplicates Q: 9 8.055 1.792 0.601 0.475 0.875 0.500 N 1.164 R: 9 12.357 1.966 0.487 0.780 0.750 0.625 CB 1.557 9 residues pruned to eliminate duplicates S: 28 18.484 2.120 0.225 0.524 0.889 0.667 CA 1.505 21 residues pruned to eliminate duplicates T: 6 9.612 2.148 0.536 0.616 0.800 0.600 N 1.459 7 residues pruned to eliminate duplicates U: 20 18.374 2.100 0.362 0.578 0.895 0.789 N 1.527 19 residues pruned to eliminate duplicates V: 6 3.749 1.857 -0.188 0.378 1.000 0.600 C 1.267 W: 6 5.009 1.820 -0.031 0.529 0.800 0.800 CA 1.543 X: 28 18.797 2.114 0.226 0.525 0.889 0.667 CA 1.533 27 residues pruned to eliminate duplicates Y: 12 14.195 2.069 0.583 0.796 0.727 0.545 CB 1.387 12 residues pruned to eliminate duplicates Z: 16 20.936 1.930 0.853 0.887 1.000 0.333 CB 1.090 15 residues pruned to eliminate duplicates Z: 7 9.765 2.194 0.464 0.483 0.833 0.667 CA 1.516 7 residues pruned to eliminate duplicates Z: 16 9.983 1.944 0.253 0.833 0.933 0.733 CA 0.851 16 residues pruned to eliminate duplicates Z: 7 7.852 1.793 0.609 0.772 0.833 0.833 CB 1.048 15 residues pruned to eliminate duplicates Z: 9 7.427 1.896 0.304 0.517 0.750 0.500 CB 1.392 7 residues pruned to eliminate duplicates Z: 6 7.257 1.459 0.746 0.867 1.000 0.800 CA 0.932 6 residues pruned to eliminate duplicates Z: 26 25.800 2.195 0.606 0.883 0.920 0.760 CA 1.151 26 residues pruned to eliminate duplicates Z: 20 19.687 2.103 0.651 0.883 0.684 0.158 CB 1.374 20 residues pruned to eliminate duplicates Z: 7 8.371 1.933 0.256 0.771 0.833 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 10 11.358 2.076 0.199 0.853 1.000 0.889 CA 1.124 Z: 24 18.083 2.072 0.347 0.546 0.913 0.783 N 1.415 24 residues pruned to eliminate duplicates Z: 12 17.740 2.102 0.453 0.813 0.909 0.636 CA 1.467 12 residues pruned to eliminate duplicates Z: 7 3.325 1.729 -0.055 0.522 0.833 0.833 C 0.975 Z: 11 8.037 1.765 0.318 0.726 0.900 0.500 CA 0.990 Z: 24 16.860 2.180 0.254 0.867 0.870 0.609 CA 1.082 24 residues pruned to eliminate duplicates Z: 31 19.845 2.086 0.481 0.375 0.867 0.500 CA 1.548 7 residues pruned to eliminate duplicates Z: 8 5.816 1.844 -0.019 0.647 0.857 0.714 CA 1.236 Z: 30 19.831 2.033 0.357 0.473 0.862 0.586 CA 1.592 32 residues pruned to eliminate duplicates Z: 9 5.135 1.953 0.424 0.314 0.750 0.500 CA 1.070 9 residues pruned to eliminate duplicates Z: 21 18.083 2.170 0.286 0.825 1.000 0.650 CA 1.094 21 residues pruned to eliminate duplicates Z: 27 19.198 2.132 0.218 0.538 0.923 0.692 N 1.513 27 residues pruned to eliminate duplicates Z: 18 20.727 2.058 0.475 0.803 0.824 0.294 CB 1.543 17 residues pruned to eliminate duplicates Z: 11 11.358 2.079 0.277 0.501 1.000 0.800 CA 1.351 11 residues pruned to eliminate duplicates Z: 13 14.778 1.914 0.551 0.772 0.833 0.417 CB 1.356 13 residues pruned to eliminate duplicates Z: 24 19.559 2.169 0.598 0.843 0.739 0.522 CA 1.185 19 residues pruned to eliminate duplicates Z: 24 19.520 2.084 0.411 0.868 1.000 0.826 CA 1.012 24 residues pruned to eliminate duplicates Z: 20 18.150 2.138 0.380 0.373 0.947 0.474 N 1.707 20 residues pruned to eliminate duplicates Z: 21 24.724 2.233 0.525 0.932 0.950 0.500 CA 1.194 21 residues pruned to eliminate duplicates Z: 7 4.606 2.090 -0.169 0.865 0.833 0.500 CA 0.951 7 residues pruned to eliminate duplicates Z: 22 20.623 2.029 0.788 0.795 0.714 0.238 CA 1.341 21 residues pruned to eliminate duplicates Z: 12 14.036 2.050 0.566 0.755 0.727 0.364 CB 1.444 13 residues pruned to eliminate duplicates Z: 22 14.856 2.017 0.313 0.405 0.810 0.619 CA 1.672 Z: 27 19.986 2.179 0.370 0.374 0.885 0.615 CA 1.698 27 residues pruned to eliminate duplicates Z: 26 21.282 2.207 0.436 0.883 0.960 0.760 CA 1.012 26 residues pruned to eliminate duplicates Z: 14 14.720 2.111 0.397 0.521 0.846 0.615 CA 1.602 14 residues pruned to eliminate duplicates Z: 11 12.142 2.015 0.410 0.779 0.800 0.700 CA 1.320 11 residues pruned to eliminate duplicates Z: 24 20.218 2.060 0.533 0.901 0.913 0.609 CB 1.043 24 residues pruned to eliminate duplicates Z: 26 27.782 2.221 0.632 0.854 0.920 0.560 CA 1.230 26 residues pruned to eliminate duplicates Z: 31 19.397 2.200 0.383 0.325 0.867 0.467 CA 1.627 42 residues pruned to eliminate duplicates Z: 24 20.523 2.132 0.557 0.835 0.870 0.652 CA 1.110 23 residues pruned to eliminate duplicates Z: 25 20.387 2.122 0.823 0.873 0.792 0.375 CB 0.990 25 residues pruned to eliminate duplicates Z: 22 14.336 2.042 0.241 0.509 0.952 0.714 N 1.285 22 residues pruned to eliminate duplicates Z: 11 5.869 2.055 0.264 0.429 0.700 0.600 CA 1.099 11 residues pruned to eliminate duplicates Z: 22 29.893 2.159 0.743 0.879 0.952 0.524 CA 1.321 22 residues pruned to eliminate duplicates Z: 6 8.422 1.726 0.356 0.791 1.000 0.800 N 1.246 5 residues pruned to eliminate duplicates Z: 7 3.039 1.395 -0.090 0.812 0.833 0.500 C 0.893 6 residues pruned to eliminate duplicates Z: 11 10.777 1.838 0.553 0.738 0.900 0.500 CA 1.072 11 residues pruned to eliminate duplicates Z: 13 18.736 2.167 0.654 0.890 1.000 0.583 CB 1.086 14 residues pruned to eliminate duplicates Z: 23 22.472 2.152 0.585 0.885 0.955 0.545 CA 1.062 23 residues pruned to eliminate duplicates Z: 16 7.439 1.761 0.213 0.393 0.867 0.533 CA 1.162 16 residues pruned to eliminate duplicates Z: 33 20.738 2.134 0.397 0.357 0.875 0.500 CA 1.640 33 residues pruned to eliminate duplicates Z: 11 8.990 2.028 0.325 0.501 1.000 0.400 CA 1.057 11 residues pruned to eliminate duplicates Z: 6 3.648 1.601 0.064 0.678 0.800 0.800 CA 1.016 Z: 29 19.716 2.238 0.269 0.374 0.857 0.500 CA 1.751 29 residues pruned to eliminate duplicates Z: 22 20.946 2.202 0.385 0.915 0.952 0.571 CA 1.112 22 residues pruned to eliminate duplicates Z: 10 16.968 2.047 0.539 0.745 0.889 0.444 N 1.622 10 residues pruned to eliminate duplicates Z: 11 12.374 2.075 0.602 0.879 1.000 0.800 CA 0.854 11 residues pruned to eliminate duplicates Z: 6 5.614 1.731 0.270 0.465 1.000 0.800 CB 1.183 Z: 10 5.600 1.568 0.068 0.569 0.889 0.667 C 1.173 7 residues pruned to eliminate duplicates Z: 7 5.633 1.773 0.025 0.800 1.000 0.833 CA 0.973 7 residues pruned to eliminate duplicates Z: 24 31.125 2.204 0.826 0.900 1.000 0.478 CA 1.152 24 residues pruned to eliminate duplicates Z: 25 15.877 2.153 0.329 0.374 0.833 0.667 CA 1.556 25 residues pruned to eliminate duplicates Z: 9 3.008 1.688 0.317 0.625 1.000 0.500 CA 0.425 9 residues pruned to eliminate duplicates Z: 26 20.121 2.058 0.665 0.856 0.880 0.640 CA 0.984 26 residues pruned to eliminate duplicates Z: 12 7.261 1.910 0.356 0.864 1.000 0.818 CA 0.620 12 residues pruned to eliminate duplicates 6 1.703 1.548 -0.139 0.439 0.600 0.600 CA 1.014 ? Z: 10 13.705 2.150 0.735 0.863 1.000 0.667 CB 0.899 10 residues pruned to eliminate duplicates Z: 14 9.593 1.949 0.311 0.466 0.692 0.538 N 1.557 14 residues pruned to eliminate duplicates Z: 13 16.907 2.139 0.548 0.752 0.750 0.500 CA 1.570 13 residues pruned to eliminate duplicates Z: 13 9.326 2.035 0.512 0.412 0.833 0.500 N 1.150 13 residues pruned to eliminate duplicates Z: 6 3.627 1.222 0.201 0.669 1.000 0.800 CA 0.945 Z: 8 2.902 1.596 0.039 0.213 1.000 0.429 CA 0.928 8 residues pruned to eliminate duplicates Z: 18 9.737 1.745 0.602 0.654 0.765 0.412 CB 0.957 18 residues pruned to eliminate duplicates Z: 11 11.606 1.888 0.447 0.772 0.900 0.900 N 1.174 11 residues pruned to eliminate duplicates Z: 9 8.178 1.957 0.271 0.652 0.875 0.375 N 1.153 9 residues pruned to eliminate duplicates Z: 27 26.492 2.197 0.558 0.879 0.923 0.615 CA 1.192 27 residues pruned to eliminate duplicates Z: 15 11.732 2.002 0.466 0.694 1.000 0.857 CA 0.895 15 residues pruned to eliminate duplicates Z: 6 2.463 1.494 0.312 0.334 0.800 0.400 CB 0.842 Z: 6 5.141 1.519 0.454 0.379 1.000 0.800 CA 1.185 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.130 2.053 0.343 0.293 0.800 0.200 CA 1.312 6 residues pruned to eliminate duplicates Z: 31 18.835 2.187 0.259 0.361 0.900 0.633 CA 1.612 28 residues pruned to eliminate duplicates Z: 6 4.066 1.810 0.254 0.233 0.800 0.200 CA 1.366 Z: 7 6.535 1.617 0.465 0.344 1.000 0.667 CA 1.335 Z: 6 4.491 1.813 0.755 0.302 0.600 0.200 N 1.311 13 residues pruned to eliminate duplicates Z: 31 19.942 2.224 0.335 0.355 0.867 0.533 CA 1.654 31 residues pruned to eliminate duplicates Z: 32 17.424 2.100 0.320 0.398 0.839 0.613 CA 1.498 37 residues pruned to eliminate duplicates Z: 6 3.689 2.078 -0.070 0.237 0.800 0.400 CB 1.448 6 residues pruned to eliminate duplicates Z: 32 14.179 2.072 0.344 0.299 0.806 0.387 CA 1.420 32 residues pruned to eliminate duplicates Z: 13 7.820 1.954 0.313 0.410 0.917 0.417 CA 1.055 12 residues pruned to eliminate duplicates Z: 7 5.048 2.011 0.009 0.451 1.000 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 13 9.424 1.974 0.442 0.501 0.833 0.500 CA 1.146 12 residues pruned to eliminate duplicates Z: 7 7.664 1.942 0.143 0.530 1.000 0.667 CA 1.368 9 residues pruned to eliminate duplicates Z: 28 23.793 2.125 0.627 0.846 0.963 0.519 CA 1.022 28 residues pruned to eliminate duplicates Z: 27 24.894 2.234 0.548 0.825 0.962 0.500 CA 1.108 27 residues pruned to eliminate duplicates Z: 13 9.560 1.916 0.575 0.462 0.833 0.333 CA 1.140 13 residues pruned to eliminate duplicates Z: 26 18.398 2.136 0.515 0.690 0.960 0.600 CA 0.996 26 residues pruned to eliminate duplicates Z: 27 24.764 2.221 0.619 0.858 0.923 0.654 CA 1.078 27 residues pruned to eliminate duplicates Z: 28 22.328 2.141 0.604 0.806 0.926 0.593 CA 1.034 28 residues pruned to eliminate duplicates Z: 25 22.458 2.224 0.660 0.850 0.875 0.667 CA 1.051 25 residues pruned to eliminate duplicates Z: 28 24.978 2.221 0.635 0.839 1.000 0.593 CA 0.988 28 residues pruned to eliminate duplicates Z: 25 22.401 2.252 0.424 0.846 0.875 0.458 CA 1.211 25 residues pruned to eliminate duplicates Z: 27 21.610 2.217 0.337 0.824 0.923 0.577 CA 1.170 27 residues pruned to eliminate duplicates Z: 27 15.959 2.217 0.290 0.831 0.846 0.538 CA 0.972 27 residues pruned to eliminate duplicates Z: 27 27.908 2.260 0.569 0.878 1.000 0.500 CA 1.121 26 residues pruned to eliminate duplicates Z: 22 17.843 2.087 0.506 0.858 0.857 0.429 CB 1.065 22 residues pruned to eliminate duplicates Z: 27 27.920 2.254 0.683 0.814 0.885 0.500 CA 1.242 27 residues pruned to eliminate duplicates Z: 24 26.813 2.271 0.611 0.897 0.870 0.348 CA 1.257 24 residues pruned to eliminate duplicates Z: 27 25.958 2.231 0.557 0.818 0.846 0.423 CA 1.314 27 residues pruned to eliminate duplicates Z: 28 22.340 2.149 0.658 0.827 0.815 0.444 CA 1.116 28 residues pruned to eliminate duplicates Z: 21 18.435 2.143 0.542 0.791 0.900 0.400 CA 1.073 21 residues pruned to eliminate duplicates Z: 27 26.402 2.225 0.673 0.821 0.808 0.346 CB 1.304 27 residues pruned to eliminate duplicates Z: 27 27.489 2.218 0.612 0.829 0.885 0.423 CA 1.282 27 residues pruned to eliminate duplicates Z: 26 23.655 2.080 0.710 0.909 0.920 0.440 CB 1.026 26 residues pruned to eliminate duplicates Z: 26 28.292 2.182 0.844 0.875 0.840 0.440 CA 1.217 26 residues pruned to eliminate duplicates Z: 28 27.979 2.211 0.646 0.827 0.926 0.444 CA 1.204 28 residues pruned to eliminate duplicates Z: 23 28.097 2.241 0.782 0.820 0.909 0.591 CA 1.250 23 residues pruned to eliminate duplicates Z: 28 29.764 2.176 0.733 0.869 0.926 0.370 CA 1.198 28 residues pruned to eliminate duplicates Z: 14 16.666 2.048 0.538 0.845 1.000 0.385 CA 1.091 14 residues pruned to eliminate duplicates Z: 10 8.647 1.993 0.547 0.689 0.667 0.333 CA 1.179 10 residues pruned to eliminate duplicates Z: 13 14.208 2.312 0.543 0.815 0.833 0.417 CA 1.049 13 residues pruned to eliminate duplicates Z: 12 14.945 2.339 0.664 0.837 0.818 0.364 CA 1.058 12 residues pruned to eliminate duplicates Z: 13 20.615 2.251 0.684 0.922 1.000 0.333 CA 1.104 13 residues pruned to eliminate duplicates Z: 25 29.858 2.172 0.754 0.883 0.875 0.208 CA 1.322 25 residues pruned to eliminate duplicates Z: 19 21.132 2.162 0.700 0.878 0.889 0.333 CA 1.107 19 residues pruned to eliminate duplicates Z: 13 19.106 2.245 0.579 0.911 0.917 0.167 CA 1.203 13 residues pruned to eliminate duplicates Z: 7 6.962 2.314 0.208 0.716 0.833 0.333 CA 1.003 7 residues pruned to eliminate duplicates Z: 11 16.508 2.270 0.693 0.891 0.900 0.300 CA 1.085 11 residues pruned to eliminate duplicates Z: 22 25.798 2.154 0.569 0.791 0.905 0.286 CA 1.426 22 residues pruned to eliminate duplicates Z: 27 23.234 2.146 0.484 0.820 0.808 0.346 CA 1.342 27 residues pruned to eliminate duplicates Z: 21 27.866 2.186 0.680 0.818 0.850 0.250 CA 1.515 21 residues pruned to eliminate duplicates Z: 21 27.929 2.131 0.594 0.893 0.900 0.400 CA 1.467 21 residues pruned to eliminate duplicates Z: 13 28.710 2.252 0.746 0.833 0.917 0.167 CA 1.725 13 residues pruned to eliminate duplicates Z: 12 26.046 2.232 0.854 0.814 0.909 0.273 CA 1.589 12 residues pruned to eliminate duplicates Z: 19 20.471 2.122 0.596 0.798 0.778 0.444 CA 1.411 19 residues pruned to eliminate duplicates Z: 13 14.800 2.084 0.893 0.693 0.583 0.167 CB 1.555 13 residues pruned to eliminate duplicates Z: 12 25.624 2.204 0.806 0.806 0.909 0.273 CB 1.634 12 residues pruned to eliminate duplicates Z: 23 29.172 2.177 0.721 0.819 0.864 0.227 CA 1.457 23 residues pruned to eliminate duplicates Z: 20 23.791 2.110 0.651 0.776 0.842 0.158 CB 1.459 20 residues pruned to eliminate duplicates Z: 7 10.241 2.064 0.403 0.520 0.833 0.167 CB 1.698 7 residues pruned to eliminate duplicates Z: 25 31.009 2.139 0.712 0.843 0.958 0.125 CA 1.343 25 residues pruned to eliminate duplicates Z: 11 7.273 1.959 0.228 0.472 0.700 0.400 CA 1.405 11 residues pruned to eliminate duplicates Z: 29 20.513 2.140 0.208 0.494 0.929 0.607 CA 1.624 29 residues pruned to eliminate duplicates Z: 6 2.454 1.657 0.523 0.448 0.800 0.600 CB 0.573 6 residues pruned to eliminate duplicates Z: 10 11.708 1.802 0.473 0.613 0.889 0.778 C 1.486 10 residues pruned to eliminate duplicates Z: 10 10.256 2.119 0.358 0.796 0.778 0.667 CA 1.178 10 residues pruned to eliminate duplicates Z: 10 9.599 1.983 0.545 0.693 0.778 0.556 CA 1.126 10 residues pruned to eliminate duplicates Z: 11 9.102 1.957 0.434 0.707 0.800 0.600 CA 1.062 11 residues pruned to eliminate duplicates Z: 10 11.195 2.072 0.507 0.703 0.889 0.556 CA 1.117 10 residues pruned to eliminate duplicates Z: 10 10.926 2.040 0.456 0.704 0.889 0.556 CA 1.146 10 residues pruned to eliminate duplicates Z: 9 7.308 2.145 0.307 0.675 0.750 0.625 CA 1.045 9 residues pruned to eliminate duplicates Z: 11 6.779 1.919 0.320 0.489 0.800 0.300 CA 1.069 11 residues pruned to eliminate duplicates Z: 12 11.402 1.861 0.732 0.692 0.909 0.545 CA 0.984 12 residues pruned to eliminate duplicates Z: 11 9.424 1.802 0.578 0.684 0.800 0.300 CA 1.107 11 residues pruned to eliminate duplicates Z: 11 5.229 1.785 0.275 0.452 0.700 0.200 CB 1.090 11 residues pruned to eliminate duplicates Z: 11 6.098 1.898 -0.178 0.470 0.900 0.400 CB 1.416 11 residues pruned to eliminate duplicates Z: 9 8.242 1.951 0.123 0.538 1.000 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 7 8.938 2.117 0.053 0.598 1.000 0.167 CB 1.491 7 residues pruned to eliminate duplicates Z: 10 6.138 1.867 0.098 0.627 0.889 0.111 CB 0.996 10 residues pruned to eliminate duplicates Z: 7 9.526 2.072 0.407 0.696 0.833 0.500 CB 1.338 7 residues pruned to eliminate duplicates Z: 6 7.149 1.967 0.437 0.617 1.000 0.400 CA 1.013 6 residues pruned to eliminate duplicates 141 residues left after pruning, divided into chains as follows: A: 9 B: 30 C: 12 D: 28 E: 25 F: 26 G: 11 CC for partial structure against native data = 14.88 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.623, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.649, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.763, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.779, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.784, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.787, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.788, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.788, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.788, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1524 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 18.395 2.231 0.292 0.378 0.840 0.480 CA 1.730 B: 26 18.025 2.190 0.228 0.459 0.840 0.640 CA 1.663 23 residues pruned to eliminate duplicates C: 17 14.209 1.983 0.345 0.527 0.875 0.688 CA 1.482 D: 13 23.244 2.144 0.585 0.835 0.917 0.583 CA 1.613 E: 9 6.547 1.761 0.367 0.588 0.750 0.625 CB 1.178 F: 23 16.266 2.016 0.205 0.576 0.955 0.636 N 1.389 17 residues pruned to eliminate duplicates G: 30 19.361 2.149 0.133 0.415 0.931 0.483 CA 1.733 30 residues pruned to eliminate duplicates H: 14 14.607 1.938 0.883 0.882 0.846 0.538 CB 0.949 I: 11 19.311 2.066 0.841 0.920 0.900 0.700 CA 1.256 7 residues pruned to eliminate duplicates J: 22 25.441 2.237 0.722 0.879 0.762 0.190 CA 1.372 17 residues pruned to eliminate duplicates K: 22 13.189 1.932 0.263 0.512 0.905 0.619 CA 1.288 22 residues pruned to eliminate duplicates L: 13 11.847 2.007 0.560 0.370 0.917 0.417 CA 1.370 M: 13 11.195 2.127 0.287 0.462 0.833 0.333 CA 1.473 12 residues pruned to eliminate duplicates N: 6 4.782 1.876 -0.272 0.812 1.000 1.000 N 1.193 O: 6 7.392 1.929 0.077 0.828 1.000 1.000 N 1.198 6 residues pruned to eliminate duplicates P: 20 10.990 2.175 0.268 0.805 0.789 0.474 CA 0.888 7 residues pruned to eliminate duplicates Q: 29 22.406 2.101 0.361 0.501 0.929 0.607 CA 1.593 23 residues pruned to eliminate duplicates R: 7 5.251 1.759 0.243 0.312 0.833 0.333 N 1.449 S: 10 7.851 2.105 0.149 0.873 1.000 0.667 CB 0.788 10 residues pruned to eliminate duplicates T: 8 4.618 1.696 0.285 0.508 0.857 0.857 CB 0.927 7 residues pruned to eliminate duplicates U: 11 11.494 2.032 0.398 0.734 0.800 0.400 CA 1.296 10 residues pruned to eliminate duplicates V: 19 20.471 2.222 0.315 0.497 0.944 0.611 CA 1.755 19 residues pruned to eliminate duplicates W: 11 4.679 1.708 -0.170 0.388 0.900 0.700 C 1.306 X: 26 25.068 2.188 0.613 0.867 0.880 0.400 CA 1.182 27 residues pruned to eliminate duplicates Y: 10 13.649 2.190 0.531 0.547 0.889 0.667 CA 1.458 11 residues pruned to eliminate duplicates Z: 21 17.928 2.137 0.400 0.531 0.900 0.700 N 1.444 21 residues pruned to eliminate duplicates Z: 33 17.582 2.098 0.390 0.348 0.812 0.594 CA 1.548 9 residues pruned to eliminate duplicates Z: 25 29.179 2.190 0.705 0.884 0.917 0.250 CA 1.257 23 residues pruned to eliminate duplicates Z: 30 16.818 2.025 0.160 0.372 0.931 0.517 N 1.638 30 residues pruned to eliminate duplicates Z: 8 6.558 1.963 0.404 0.494 0.857 0.714 CB 1.056 8 residues pruned to eliminate duplicates Z: 9 11.120 2.075 0.187 0.758 1.000 0.250 CB 1.269 7 residues pruned to eliminate duplicates Z: 23 18.871 2.053 0.344 0.565 0.909 0.773 CA 1.505 24 residues pruned to eliminate duplicates Z: 26 18.269 2.155 0.417 0.871 0.960 0.600 CA 0.909 26 residues pruned to eliminate duplicates Z: 25 24.513 2.189 0.562 0.881 0.917 0.500 CA 1.156 25 residues pruned to eliminate duplicates Z: 11 7.978 1.912 0.082 0.860 1.000 0.900 CA 0.896 Z: 9 7.253 2.029 -0.028 0.522 1.000 0.625 CA 1.272 9 residues pruned to eliminate duplicates Z: 10 10.196 1.740 0.318 0.746 1.000 0.889 CA 1.189 Z: 17 12.352 2.112 0.231 0.376 0.875 0.562 CB 1.551 17 residues pruned to eliminate duplicates Z: 10 5.415 1.821 0.045 0.443 0.889 0.667 N 1.132 10 residues pruned to eliminate duplicates Z: 30 20.397 2.170 0.308 0.390 0.862 0.483 CA 1.739 20 residues pruned to eliminate duplicates Z: 27 15.760 2.139 0.131 0.877 0.846 0.538 CA 1.097 27 residues pruned to eliminate duplicates Z: 20 20.316 2.191 0.592 0.854 0.895 0.526 CA 1.103 20 residues pruned to eliminate duplicates Z: 7 5.974 1.775 0.265 0.481 0.833 0.500 CB 1.329 Z: 19 18.353 2.200 0.621 0.854 0.833 0.611 CA 1.075 20 residues pruned to eliminate duplicates Z: 31 18.918 2.158 0.372 0.323 0.933 0.467 CA 1.519 31 residues pruned to eliminate duplicates Z: 28 20.595 2.056 0.540 0.870 0.889 0.704 CA 1.028 28 residues pruned to eliminate duplicates Z: 6 2.177 1.574 0.126 0.242 0.600 0.400 N 1.233 Z: 11 11.942 2.067 0.323 0.462 0.900 0.600 CA 1.594 11 residues pruned to eliminate duplicates Z: 19 23.607 2.100 0.611 0.869 0.833 0.556 CA 1.441 18 residues pruned to eliminate duplicates Z: 26 23.057 2.225 0.561 0.900 0.880 0.600 CA 1.078 26 residues pruned to eliminate duplicates Z: 28 16.841 2.026 0.346 0.505 0.852 0.704 N 1.389 28 residues pruned to eliminate duplicates Z: 25 21.101 2.118 0.426 0.867 0.875 0.542 CA 1.192 25 residues pruned to eliminate duplicates Z: 11 8.005 2.070 0.242 0.344 0.800 0.400 CB 1.458 11 residues pruned to eliminate duplicates Z: 10 7.470 1.999 0.145 0.734 0.778 0.667 CA 1.133 10 residues pruned to eliminate duplicates Z: 26 12.283 2.014 0.208 0.323 0.840 0.600 CA 1.461 26 residues pruned to eliminate duplicates Z: 24 25.841 2.207 0.638 0.840 0.913 0.696 CA 1.218 24 residues pruned to eliminate duplicates Z: 27 19.851 2.153 0.299 0.850 0.885 0.654 CB 1.166 27 residues pruned to eliminate duplicates Z: 6 3.297 1.741 0.227 0.485 0.600 0.600 C 1.168 6 residues pruned to eliminate duplicates Z: 7 6.070 1.819 0.242 0.619 0.833 0.667 CB 1.176 8 residues pruned to eliminate duplicates Z: 10 11.797 2.050 0.217 0.801 1.000 0.667 CA 1.211 11 residues pruned to eliminate duplicates Z: 23 21.657 2.090 0.546 0.892 1.000 0.818 CA 1.026 23 residues pruned to eliminate duplicates Z: 12 6.360 1.839 0.202 0.340 0.818 0.455 CA 1.262 Z: 11 12.017 2.104 0.202 0.602 1.000 0.900 CA 1.364 11 residues pruned to eliminate duplicates Z: 13 18.527 1.905 0.711 0.775 0.917 0.500 CB 1.404 13 residues pruned to eliminate duplicates Z: 10 6.948 1.726 0.259 0.800 0.889 0.556 CB 0.922 5 residues pruned to eliminate duplicates Z: 8 4.121 1.637 0.281 0.463 0.714 0.571 CA 1.079 8 residues pruned to eliminate duplicates Z: 23 17.343 2.197 0.394 0.897 0.909 0.727 CA 0.951 23 residues pruned to eliminate duplicates Z: 20 17.116 2.046 0.696 0.841 0.947 0.526 CA 0.891 20 residues pruned to eliminate duplicates Z: 14 17.172 2.092 0.525 0.827 0.923 0.385 CA 1.219 14 residues pruned to eliminate duplicates Z: 19 25.197 2.169 0.733 0.922 0.944 0.111 CA 1.176 19 residues pruned to eliminate duplicates Z: 11 4.827 1.750 0.025 0.514 0.800 0.700 CA 1.049 11 residues pruned to eliminate duplicates Z: 6 2.877 1.372 0.982 0.380 0.600 0.400 C 0.896 Z: 26 29.789 2.172 0.660 0.882 1.000 0.440 CA 1.196 26 residues pruned to eliminate duplicates Z: 6 2.711 1.699 -0.418 0.779 1.000 1.000 N 0.958 Z: 28 20.401 2.125 0.290 0.483 0.889 0.667 CA 1.640 28 residues pruned to eliminate duplicates Z: 10 8.212 2.087 0.372 0.730 0.556 0.444 CA 1.398 11 residues pruned to eliminate duplicates Z: 11 8.834 1.932 0.307 0.776 1.000 0.600 CA 0.867 11 residues pruned to eliminate duplicates Z: 6 2.016 1.761 -0.224 0.151 0.800 0.400 CB 1.267 6 residues pruned to eliminate duplicates Z: 23 20.974 2.013 0.530 0.583 0.864 0.773 N 1.551 23 residues pruned to eliminate duplicates Z: 21 20.666 2.005 0.549 0.881 0.800 0.250 CA 1.347 21 residues pruned to eliminate duplicates Z: 7 6.116 1.933 0.101 0.560 0.833 0.667 CA 1.328 7 residues pruned to eliminate duplicates Z: 18 23.579 2.170 0.639 0.912 0.882 0.353 CA 1.291 18 residues pruned to eliminate duplicates Z: 27 18.630 2.072 0.160 0.585 0.923 0.731 CA 1.517 27 residues pruned to eliminate duplicates Z: 7 9.111 1.923 0.333 0.849 0.833 0.333 CB 1.291 7 residues pruned to eliminate duplicates Z: 15 13.134 1.932 0.403 0.895 1.000 0.929 CA 0.928 14 residues pruned to eliminate duplicates Z: 23 26.486 2.070 0.963 0.892 0.909 0.409 CB 1.098 23 residues pruned to eliminate duplicates Z: 6 2.069 1.502 0.535 0.297 0.600 0.400 N 0.839 Z: 8 4.609 1.782 0.356 0.216 0.857 0.571 CB 1.175 6 residues pruned to eliminate duplicates Z: 20 18.491 2.094 0.470 0.906 1.000 0.842 CB 0.980 20 residues pruned to eliminate duplicates Z: 9 2.417 1.196 0.356 0.429 0.875 0.625 CB 0.648 Z: 7 5.161 2.070 0.257 0.858 1.000 1.000 CA 0.596 7 residues pruned to eliminate duplicates 6 1.915 1.305 0.111 0.510 0.800 0.400 C 0.731 ? Z: 6 3.569 1.412 1.052 0.711 1.000 0.600 CB 0.455 Z: 9 9.367 1.980 0.669 0.845 0.875 0.625 CA 0.851 9 residues pruned to eliminate duplicates Z: 9 9.622 2.140 0.038 0.526 0.875 0.750 CB 1.706 9 residues pruned to eliminate duplicates Z: 6 4.316 1.661 0.407 0.802 0.800 0.400 CA 0.793 Using tripeptides from previous cycle as seeds Z: 9 7.435 1.895 0.081 0.618 0.875 0.375 CA 1.312 9 residues pruned to eliminate duplicates Z: 6 8.745 1.911 0.257 0.782 1.000 0.600 CA 1.270 6 residues pruned to eliminate duplicates Z: 13 6.491 1.700 -0.044 0.524 0.917 0.583 CA 1.229 13 residues pruned to eliminate duplicates Z: 6 5.366 1.837 0.275 0.654 0.800 0.400 CB 1.110 6 residues pruned to eliminate duplicates Z: 8 10.094 1.897 0.183 0.769 1.000 0.571 CB 1.339 8 residues pruned to eliminate duplicates Z: 6 9.230 1.994 0.170 0.823 1.000 0.800 N 1.337 6 residues pruned to eliminate duplicates Z: 6 2.213 1.953 0.261 0.100 0.800 0.200 CA 0.837 6 residues pruned to eliminate duplicates Z: 30 16.399 2.217 0.157 0.338 0.828 0.483 CA 1.712 30 residues pruned to eliminate duplicates Z: 31 13.952 2.175 0.173 0.339 0.733 0.500 CA 1.622 31 residues pruned to eliminate duplicates Z: 32 18.762 2.187 0.351 0.253 0.935 0.290 CA 1.618 21 residues pruned to eliminate duplicates Z: 6 6.382 1.841 0.366 0.322 1.000 0.400 CA 1.381 6 residues pruned to eliminate duplicates Z: 27 16.557 2.232 0.296 0.362 0.808 0.615 CA 1.611 21 residues pruned to eliminate duplicates Z: 6 3.446 1.691 0.575 0.358 0.600 0.400 N 1.125 6 1.801 1.744 0.234 0.286 0.400 0.000 CA 1.190 ? Z: 6 2.325 1.898 0.448 0.290 0.600 0.600 CA 0.798 6 residues pruned to eliminate duplicates Z: 11 9.041 2.088 0.268 0.566 0.800 0.600 CA 1.267 11 residues pruned to eliminate duplicates Z: 13 11.522 2.138 0.349 0.367 0.917 0.500 CA 1.450 13 residues pruned to eliminate duplicates Z: 12 11.791 2.091 0.349 0.491 0.909 0.727 CA 1.400 12 residues pruned to eliminate duplicates Z: 12 11.333 2.094 0.280 0.440 0.909 0.545 CA 1.493 12 residues pruned to eliminate duplicates Z: 16 11.117 1.933 0.378 0.439 0.933 0.333 CB 1.230 12 residues pruned to eliminate duplicates Z: 21 23.362 2.275 0.597 0.863 0.900 0.350 CA 1.173 21 residues pruned to eliminate duplicates Z: 27 19.493 2.178 0.417 0.881 0.808 0.577 CB 1.111 27 residues pruned to eliminate duplicates Z: 25 27.056 2.255 0.592 0.887 0.958 0.625 CA 1.158 25 residues pruned to eliminate duplicates Z: 27 30.448 2.233 0.623 0.887 0.962 0.538 CA 1.236 28 residues pruned to eliminate duplicates Z: 28 25.460 2.112 0.557 0.898 1.000 0.704 CA 1.067 28 residues pruned to eliminate duplicates Z: 25 27.245 2.152 0.635 0.883 0.958 0.375 CA 1.192 25 residues pruned to eliminate duplicates Z: 23 23.956 2.254 0.663 0.864 0.864 0.545 CA 1.157 23 residues pruned to eliminate duplicates Z: 21 23.347 2.244 0.627 0.875 0.950 0.750 CA 1.094 21 residues pruned to eliminate duplicates Z: 24 22.206 2.269 0.522 0.868 0.826 0.478 CA 1.186 24 residues pruned to eliminate duplicates Z: 27 28.989 2.201 0.644 0.858 0.962 0.500 CB 1.203 27 residues pruned to eliminate duplicates Z: 29 29.720 2.132 0.665 0.850 0.964 0.500 CB 1.216 28 residues pruned to eliminate duplicates Z: 22 21.936 2.149 0.633 0.915 0.952 0.571 CA 1.012 22 residues pruned to eliminate duplicates Z: 26 29.058 2.271 0.655 0.891 0.960 0.640 CA 1.158 26 residues pruned to eliminate duplicates Z: 27 28.218 2.275 0.629 0.860 0.885 0.577 CA 1.241 27 residues pruned to eliminate duplicates Z: 29 23.669 2.112 0.513 0.848 0.893 0.250 CA 1.163 29 residues pruned to eliminate duplicates Z: 25 26.118 2.282 0.444 0.848 0.958 0.542 CA 1.252 25 residues pruned to eliminate duplicates Z: 13 11.185 2.125 0.162 0.896 0.917 0.667 CB 1.022 13 residues pruned to eliminate duplicates Z: 28 21.628 2.182 0.604 0.775 0.741 0.407 CB 1.259 28 residues pruned to eliminate duplicates Z: 13 17.161 2.147 0.686 0.817 1.000 0.583 CB 1.039 13 residues pruned to eliminate duplicates Z: 26 35.041 2.271 0.780 0.899 0.920 0.600 CA 1.347 27 residues pruned to eliminate duplicates Z: 22 20.564 2.184 0.775 0.888 0.714 0.381 CA 1.167 22 residues pruned to eliminate duplicates Z: 26 25.874 2.229 0.846 0.874 0.760 0.240 CB 1.204 26 residues pruned to eliminate duplicates Z: 26 25.355 2.092 0.875 0.899 0.800 0.360 CB 1.156 24 residues pruned to eliminate duplicates Z: 15 18.349 2.169 0.758 0.911 0.857 0.429 CB 1.064 15 residues pruned to eliminate duplicates Z: 23 25.589 2.187 0.699 0.904 0.909 0.500 CB 1.150 23 residues pruned to eliminate duplicates Z: 27 26.517 2.134 0.672 0.891 0.885 0.615 CA 1.185 27 residues pruned to eliminate duplicates Z: 25 30.151 2.261 0.680 0.891 0.958 0.333 CA 1.215 25 residues pruned to eliminate duplicates Z: 13 11.675 1.922 0.383 0.636 0.917 0.250 CA 1.218 11 residues pruned to eliminate duplicates Z: 26 29.328 2.184 0.898 0.839 0.880 0.480 CA 1.201 28 residues pruned to eliminate duplicates Z: 26 33.651 2.189 0.813 0.912 0.960 0.240 CA 1.251 25 residues pruned to eliminate duplicates Z: 24 27.804 2.093 0.803 0.854 0.957 0.522 CA 1.186 24 residues pruned to eliminate duplicates Z: 17 18.908 2.109 0.662 0.738 1.000 0.312 CA 1.089 14 residues pruned to eliminate duplicates Z: 25 24.969 2.217 0.693 0.850 0.875 0.417 CA 1.150 25 residues pruned to eliminate duplicates Z: 18 12.884 2.077 0.367 0.694 0.941 0.353 CA 0.979 18 residues pruned to eliminate duplicates Z: 21 24.197 2.111 0.422 0.836 0.950 0.400 CA 1.420 21 residues pruned to eliminate duplicates Z: 7 4.193 2.111 0.371 0.722 0.500 0.333 CB 0.968 7 residues pruned to eliminate duplicates Z: 8 6.331 2.276 0.329 0.698 0.714 0.429 CA 0.924 8 residues pruned to eliminate duplicates Z: 16 15.306 2.032 0.698 0.693 0.800 0.400 CA 1.200 16 residues pruned to eliminate duplicates Z: 21 33.273 2.224 0.751 0.861 0.950 0.400 CA 1.478 22 residues pruned to eliminate duplicates Z: 19 23.873 2.200 0.562 0.835 0.833 0.278 CB 1.472 19 residues pruned to eliminate duplicates Z: 24 25.550 2.255 0.606 0.858 0.826 0.217 CA 1.312 24 residues pruned to eliminate duplicates Z: 20 25.431 2.150 0.764 0.815 0.789 0.368 CA 1.481 20 residues pruned to eliminate duplicates Z: 17 24.029 2.247 0.712 0.817 0.750 0.188 CA 1.581 17 residues pruned to eliminate duplicates Z: 11 17.651 2.195 0.647 0.670 0.800 0.100 CA 1.649 11 residues pruned to eliminate duplicates Z: 22 16.309 2.011 0.542 0.660 0.714 0.190 CB 1.385 22 residues pruned to eliminate duplicates Z: 14 20.424 2.127 0.538 0.816 0.846 0.077 CA 1.555 14 residues pruned to eliminate duplicates Z: 24 26.663 2.267 0.605 0.868 0.913 0.304 CA 1.223 24 residues pruned to eliminate duplicates Z: 26 25.747 2.152 0.599 0.850 0.800 0.120 CA 1.385 29 residues pruned to eliminate duplicates Z: 24 23.936 2.105 0.574 0.880 0.783 0.174 CA 1.395 24 residues pruned to eliminate duplicates Z: 10 4.404 1.821 0.179 0.439 0.778 0.667 N 0.936 10 residues pruned to eliminate duplicates Z: 28 18.638 2.122 0.277 0.456 0.889 0.667 CA 1.557 28 residues pruned to eliminate duplicates Z: 24 17.551 2.023 0.369 0.511 0.913 0.739 N 1.432 23 residues pruned to eliminate duplicates Z: 6 2.882 1.574 0.384 0.352 0.800 0.400 N 0.868 6 residues pruned to eliminate duplicates Z: 25 19.295 1.981 0.417 0.512 0.917 0.708 N 1.513 26 residues pruned to eliminate duplicates 6 1.970 1.721 0.198 0.323 0.800 0.800 CA 0.649 ? Z: 6 4.570 1.652 0.545 0.325 1.000 0.600 N 0.971 6 residues pruned to eliminate duplicates Z: 28 20.040 2.133 0.331 0.488 0.889 0.630 CA 1.548 28 residues pruned to eliminate duplicates Z: 29 20.422 2.113 0.331 0.469 0.893 0.571 N 1.586 29 residues pruned to eliminate duplicates Z: 28 22.529 2.174 0.309 0.502 0.926 0.741 N 1.643 28 residues pruned to eliminate duplicates Z: 12 10.802 2.020 0.427 0.362 0.818 0.545 CA 1.602 11 residues pruned to eliminate duplicates Z: 11 14.833 2.038 0.609 0.781 1.000 0.800 CA 1.117 10 residues pruned to eliminate duplicates Z: 10 10.178 2.074 0.325 0.780 0.889 0.556 CA 1.085 10 residues pruned to eliminate duplicates Z: 11 13.676 2.039 0.671 0.722 0.900 0.700 CA 1.154 11 residues pruned to eliminate duplicates Z: 13 9.650 1.867 0.590 0.559 0.917 0.333 CA 0.967 13 residues pruned to eliminate duplicates Z: 12 7.253 1.889 0.425 0.646 0.818 0.273 CA 0.867 11 residues pruned to eliminate duplicates Z: 9 8.794 1.979 0.075 0.750 1.000 0.625 CA 1.169 10 residues pruned to eliminate duplicates Z: 10 10.996 1.969 0.575 0.714 1.000 0.333 CA 0.973 10 residues pruned to eliminate duplicates Z: 9 9.572 2.048 0.490 0.784 0.875 0.750 CA 0.988 9 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 8 B: 30 C: 17 D: 29 E: 25 F: 28 G: 11 CC for partial structure against native data = 15.28 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.610, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.638, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.754, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.770, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.777, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.780, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.783, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.784, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.784, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1525 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 18.677 2.170 0.259 0.358 0.862 0.552 CA 1.716 B: 9 10.039 2.085 0.375 0.703 0.625 0.375 N 1.645 C: 16 9.618 2.108 0.388 0.423 0.733 0.400 CA 1.254 D: 14 17.401 2.213 0.372 0.594 0.923 0.846 CA 1.573 E: 8 3.574 1.933 -0.232 0.253 1.000 0.429 CB 1.208 F: 10 10.481 1.934 0.293 0.864 0.778 0.444 CB 1.318 9 residues pruned to eliminate duplicates G: 33 16.427 1.996 0.353 0.277 0.875 0.438 CA 1.580 19 residues pruned to eliminate duplicates H: 9 13.489 1.835 1.113 0.787 0.875 0.500 CB 1.093 8 residues pruned to eliminate duplicates I: 21 16.720 2.166 0.384 0.509 0.800 0.650 CA 1.546 15 residues pruned to eliminate duplicates J: 30 16.943 2.074 0.219 0.449 0.828 0.586 CA 1.583 21 residues pruned to eliminate duplicates K: 28 30.550 2.226 0.697 0.851 0.926 0.481 CB 1.244 L: 13 7.702 1.932 0.236 0.404 0.833 0.417 CA 1.235 13 residues pruned to eliminate duplicates M: 6 6.581 1.773 0.378 0.575 0.800 0.800 N 1.401 N: 23 17.555 2.067 0.396 0.537 0.909 0.727 N 1.376 23 residues pruned to eliminate duplicates O: 12 19.435 2.041 0.600 0.870 1.000 0.455 CA 1.310 10 residues pruned to eliminate duplicates P: 15 15.363 2.070 0.561 0.617 0.929 0.786 N 1.225 15 residues pruned to eliminate duplicates Q: 10 8.714 2.139 0.231 0.827 0.778 0.556 CB 1.069 10 residues pruned to eliminate duplicates R: 16 9.976 2.118 0.154 0.367 0.800 0.600 CA 1.520 S: 6 5.161 1.975 0.024 0.423 0.800 0.400 CB 1.545 5 residues pruned to eliminate duplicates T: 8 7.161 1.740 0.077 0.707 0.857 0.857 CB 1.395 U: 32 16.112 2.067 0.293 0.372 0.839 0.452 CA 1.480 32 residues pruned to eliminate duplicates V: 24 19.270 2.078 0.455 0.454 0.957 0.696 N 1.457 24 residues pruned to eliminate duplicates W: 8 7.628 2.188 0.389 0.439 0.714 0.429 CB 1.415 8 residues pruned to eliminate duplicates X: 12 10.697 1.952 0.097 0.898 1.000 0.909 CB 1.078 12 residues pruned to eliminate duplicates Y: 28 23.364 2.136 0.649 0.859 0.815 0.444 CB 1.153 28 residues pruned to eliminate duplicates Z: 21 14.469 2.164 0.267 0.390 0.800 0.600 N 1.657 21 residues pruned to eliminate duplicates Z: 8 9.017 1.814 0.433 0.769 0.857 0.714 CA 1.206 Z: 19 20.477 2.154 0.410 0.832 0.889 0.222 CA 1.342 13 residues pruned to eliminate duplicates Z: 25 20.593 2.037 0.472 0.874 1.000 0.833 CA 1.020 25 residues pruned to eliminate duplicates Z: 10 11.214 1.922 0.516 0.830 1.000 1.000 CA 0.965 Z: 28 20.937 2.120 0.452 0.467 0.815 0.519 N 1.661 29 residues pruned to eliminate duplicates Z: 15 19.364 2.033 0.693 0.884 1.000 0.357 CB 1.087 15 residues pruned to eliminate duplicates Z: 29 19.671 2.093 0.351 0.447 0.929 0.714 CA 1.496 28 residues pruned to eliminate duplicates Z: 21 14.900 2.118 0.362 0.861 0.950 0.700 CA 0.893 21 residues pruned to eliminate duplicates Z: 18 19.722 2.054 0.353 0.804 0.882 0.471 CA 1.496 18 residues pruned to eliminate duplicates Z: 14 12.534 1.952 0.501 0.385 0.923 0.385 N 1.453 14 residues pruned to eliminate duplicates Z: 29 18.683 2.125 0.242 0.427 0.857 0.607 CA 1.684 45 residues pruned to eliminate duplicates Z: 19 11.332 2.009 0.282 0.808 0.722 0.444 CA 1.097 19 residues pruned to eliminate duplicates Z: 7 3.163 1.463 0.012 0.384 0.833 0.333 C 1.184 Z: 9 5.955 2.116 0.201 0.317 0.750 0.500 CA 1.351 9 residues pruned to eliminate duplicates Z: 8 7.031 1.993 0.329 0.624 0.857 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 6 7.700 2.042 0.290 0.845 1.000 0.800 CA 0.972 6 residues pruned to eliminate duplicates Z: 24 16.086 2.082 0.293 0.427 0.826 0.696 CA 1.628 24 residues pruned to eliminate duplicates Z: 15 12.046 1.871 0.419 0.817 1.000 0.714 CA 0.920 14 residues pruned to eliminate duplicates Z: 7 9.405 1.988 0.258 0.719 0.833 0.833 N 1.511 Z: 8 6.141 1.776 0.589 0.425 0.714 0.571 N 1.245 8 residues pruned to eliminate duplicates Z: 24 18.234 2.079 0.375 0.427 0.913 0.522 N 1.572 24 residues pruned to eliminate duplicates Z: 17 13.142 1.921 0.421 0.863 1.000 0.688 CA 0.883 17 residues pruned to eliminate duplicates Z: 17 12.305 2.000 0.170 0.431 0.938 0.562 CB 1.507 17 residues pruned to eliminate duplicates Z: 30 15.535 2.039 0.242 0.324 0.897 0.517 CA 1.541 30 residues pruned to eliminate duplicates Z: 14 11.505 1.919 0.410 0.392 0.846 0.538 CB 1.561 14 residues pruned to eliminate duplicates Z: 15 11.479 2.145 0.062 0.476 0.857 0.643 CB 1.610 12 residues pruned to eliminate duplicates Z: 21 18.274 2.130 0.426 0.453 0.850 0.650 CA 1.662 22 residues pruned to eliminate duplicates Z: 24 22.363 2.080 0.544 0.554 0.913 0.696 CA 1.509 24 residues pruned to eliminate duplicates Z: 13 5.429 1.965 0.006 0.356 0.750 0.500 CA 1.236 13 residues pruned to eliminate duplicates Z: 13 10.223 1.970 0.385 0.790 0.667 0.250 CB 1.258 13 residues pruned to eliminate duplicates Z: 12 21.267 2.123 0.873 0.852 0.818 0.455 CA 1.458 12 residues pruned to eliminate duplicates Z: 32 14.686 1.952 0.305 0.347 0.839 0.452 CA 1.456 16 residues pruned to eliminate duplicates Z: 21 16.891 2.053 0.486 0.410 0.950 0.500 N 1.432 21 residues pruned to eliminate duplicates Z: 7 3.179 1.674 0.368 0.376 0.667 0.500 CB 0.971 5 residues pruned to eliminate duplicates Z: 15 17.793 2.114 0.584 0.626 0.929 0.929 N 1.359 15 residues pruned to eliminate duplicates Z: 24 19.861 2.112 0.711 0.845 0.913 0.391 CA 0.933 24 residues pruned to eliminate duplicates Z: 13 17.138 2.039 0.566 0.858 1.000 0.583 CA 1.141 13 residues pruned to eliminate duplicates Z: 31 20.415 2.142 0.306 0.387 0.900 0.600 CA 1.669 32 residues pruned to eliminate duplicates Z: 21 24.857 2.081 0.691 0.873 1.000 0.550 CA 1.150 19 residues pruned to eliminate duplicates Z: 12 10.899 1.946 0.177 0.613 0.909 0.818 CA 1.418 12 residues pruned to eliminate duplicates Z: 23 23.264 2.181 0.571 0.843 1.000 0.500 CA 1.078 23 residues pruned to eliminate duplicates Z: 6 3.741 1.650 0.500 0.295 0.800 0.600 O 1.063 5 residues pruned to eliminate duplicates Z: 22 14.872 2.048 0.431 0.409 0.905 0.667 CA 1.347 22 residues pruned to eliminate duplicates Z: 9 9.989 1.979 0.320 0.783 0.875 0.625 CA 1.204 9 residues pruned to eliminate duplicates Z: 27 21.573 2.046 0.495 0.878 0.962 0.769 CA 1.044 27 residues pruned to eliminate duplicates Z: 28 22.943 2.135 0.401 0.867 0.926 0.741 CA 1.166 28 residues pruned to eliminate duplicates Z: 6 3.515 1.517 0.050 0.551 1.000 0.800 N 0.939 Z: 21 17.510 1.984 0.676 0.714 0.950 0.800 CA 1.022 21 residues pruned to eliminate duplicates Z: 7 3.047 1.672 0.012 0.367 0.833 0.167 CB 1.018 7 residues pruned to eliminate duplicates Z: 29 17.613 1.969 0.482 0.865 0.929 0.714 CA 0.900 29 residues pruned to eliminate duplicates Z: 28 18.792 2.065 0.294 0.848 0.963 0.593 CA 1.043 28 residues pruned to eliminate duplicates Z: 15 20.317 2.052 0.926 0.862 0.929 0.571 CA 1.087 15 residues pruned to eliminate duplicates Z: 7 4.199 1.489 0.023 0.789 1.000 0.667 CB 0.873 Z: 14 21.051 2.080 1.006 0.856 1.000 0.538 CB 1.031 15 residues pruned to eliminate duplicates Z: 8 7.112 2.008 0.416 0.657 0.857 0.857 CA 0.953 7 residues pruned to eliminate duplicates Z: 31 15.966 2.162 0.157 0.286 0.900 0.333 CA 1.648 24 residues pruned to eliminate duplicates Z: 8 4.750 1.702 0.294 0.544 1.000 0.571 CB 0.781 Z: 10 7.635 1.897 0.061 0.834 0.889 0.556 CA 1.067 9 residues pruned to eliminate duplicates Z: 10 9.016 1.961 0.062 0.817 1.000 0.889 CA 1.095 10 residues pruned to eliminate duplicates Z: 8 6.541 1.703 0.296 0.736 0.857 0.857 N 1.057 8 residues pruned to eliminate duplicates Z: 26 26.234 2.215 0.626 0.873 0.840 0.360 CA 1.263 26 residues pruned to eliminate duplicates Z: 11 5.659 1.798 -0.154 0.745 0.900 0.800 C 1.049 6 1.259 1.195 0.523 0.295 0.600 0.200 CA 0.649 ? Z: 17 15.808 2.112 0.345 0.707 0.812 0.375 CA 1.419 17 residues pruned to eliminate duplicates Z: 21 18.528 2.143 0.338 0.464 0.900 0.750 CA 1.666 21 residues pruned to eliminate duplicates Z: 26 21.830 2.060 0.701 0.881 0.920 0.840 CA 0.981 26 residues pruned to eliminate duplicates Z: 8 8.299 1.912 0.634 0.788 0.857 0.714 CA 0.909 8 residues pruned to eliminate duplicates Z: 28 14.394 2.012 0.211 0.427 0.778 0.407 CA 1.577 28 residues pruned to eliminate duplicates Z: 13 14.943 2.103 0.359 0.566 1.000 0.917 N 1.416 13 residues pruned to eliminate duplicates Z: 10 2.282 1.435 0.069 0.240 0.889 0.556 CA 0.754 Z: 17 10.489 1.934 0.310 0.391 0.812 0.562 CA 1.429 17 residues pruned to eliminate duplicates Z: 29 21.206 2.107 0.446 0.795 0.929 0.500 CA 1.094 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 6.693 1.797 0.098 0.735 0.889 0.778 CA 1.030 17 residues pruned to eliminate duplicates Z: 8 4.395 2.035 -0.080 0.722 0.714 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 8 5.173 1.883 -0.044 0.738 0.857 0.571 CB 1.023 8 residues pruned to eliminate duplicates Z: 6 6.471 2.123 0.274 0.608 0.800 0.600 CB 1.206 6 residues pruned to eliminate duplicates Z: 9 4.252 1.872 -0.238 0.663 1.000 0.625 CB 0.906 9 residues pruned to eliminate duplicates Z: 7 4.772 1.855 -0.022 0.725 1.000 0.667 CB 0.876 7 residues pruned to eliminate duplicates Z: 27 15.637 2.159 0.258 0.350 0.846 0.462 CA 1.570 27 residues pruned to eliminate duplicates Z: 32 17.762 2.097 0.332 0.308 0.871 0.452 CA 1.622 32 residues pruned to eliminate duplicates Z: 27 13.821 2.119 0.194 0.324 0.846 0.385 CA 1.536 27 residues pruned to eliminate duplicates Z: 36 16.318 2.091 0.209 0.325 0.800 0.514 CA 1.654 36 residues pruned to eliminate duplicates Z: 29 22.056 2.223 0.324 0.433 0.857 0.679 CA 1.771 29 residues pruned to eliminate duplicates Z: 31 17.431 2.129 0.320 0.427 0.767 0.500 CA 1.594 31 residues pruned to eliminate duplicates Z: 26 19.882 2.166 0.348 0.398 0.880 0.600 CA 1.724 26 residues pruned to eliminate duplicates Z: 29 17.212 2.153 0.254 0.370 0.857 0.571 CA 1.616 29 residues pruned to eliminate duplicates Z: 26 19.340 2.204 0.480 0.392 0.840 0.680 CA 1.582 26 residues pruned to eliminate duplicates Z: 28 14.764 2.051 0.306 0.353 0.852 0.667 CA 1.460 28 residues pruned to eliminate duplicates Z: 23 15.902 2.155 0.311 0.394 0.818 0.545 CA 1.641 23 residues pruned to eliminate duplicates Z: 22 18.006 2.204 0.378 0.401 0.810 0.571 N 1.773 22 residues pruned to eliminate duplicates Z: 26 17.475 2.200 0.267 0.368 0.880 0.680 CA 1.642 26 residues pruned to eliminate duplicates Z: 18 10.304 2.057 0.126 0.334 0.824 0.529 CB 1.570 18 residues pruned to eliminate duplicates Z: 15 11.702 2.262 -0.022 0.370 0.929 0.500 CB 1.749 15 residues pruned to eliminate duplicates Z: 34 17.436 1.963 0.298 0.381 0.939 0.545 CB 1.440 34 residues pruned to eliminate duplicates Z: 20 10.449 2.014 0.128 0.380 0.895 0.579 CB 1.340 20 residues pruned to eliminate duplicates Z: 21 8.790 1.935 0.130 0.286 0.900 0.550 CA 1.271 21 residues pruned to eliminate duplicates Z: 19 11.426 2.005 0.270 0.364 0.889 0.611 CB 1.378 19 residues pruned to eliminate duplicates Z: 14 8.918 2.117 0.089 0.334 0.769 0.615 CB 1.672 14 residues pruned to eliminate duplicates Z: 11 8.650 2.271 -0.068 0.425 0.900 0.800 CB 1.553 11 residues pruned to eliminate duplicates Z: 32 17.747 2.036 0.267 0.363 0.903 0.484 CA 1.586 32 residues pruned to eliminate duplicates Z: 30 16.508 2.143 0.252 0.374 0.793 0.517 CA 1.648 30 residues pruned to eliminate duplicates Z: 16 11.129 2.158 0.045 0.355 0.867 0.467 N 1.721 16 residues pruned to eliminate duplicates Z: 18 11.250 2.067 0.178 0.337 0.882 0.471 CA 1.517 18 residues pruned to eliminate duplicates Z: 16 11.086 2.185 0.148 0.337 0.800 0.400 CA 1.703 16 residues pruned to eliminate duplicates Z: 31 18.502 2.156 0.401 0.366 0.800 0.633 CA 1.616 31 residues pruned to eliminate duplicates Z: 32 14.178 2.026 0.233 0.383 0.774 0.516 CB 1.491 9 residues pruned to eliminate duplicates Z: 6 2.357 1.737 0.215 0.178 0.800 0.000 CA 0.921 6 residues pruned to eliminate duplicates Z: 16 8.755 2.055 0.290 0.306 0.800 0.333 CA 1.323 16 residues pruned to eliminate duplicates 6 1.948 1.963 -0.010 0.225 0.600 0.600 CA 1.031 ? Z: 7 5.577 1.974 0.318 0.446 0.667 0.500 CA 1.387 7 residues pruned to eliminate duplicates Z: 7 8.299 1.946 0.463 0.643 0.833 0.833 CA 1.249 6 residues pruned to eliminate duplicates Z: 6 2.299 1.522 0.737 0.577 0.600 0.600 CB 0.602 5 residues pruned to eliminate duplicates Z: 29 20.989 2.076 0.289 0.857 1.000 0.714 CA 1.093 29 residues pruned to eliminate duplicates Z: 30 22.760 2.107 0.567 0.810 0.966 0.552 CA 1.012 29 residues pruned to eliminate duplicates Z: 22 18.678 2.106 0.456 0.766 1.000 0.381 CB 1.050 22 residues pruned to eliminate duplicates Z: 25 19.691 2.207 0.573 0.849 0.958 0.500 CA 0.896 25 residues pruned to eliminate duplicates Z: 30 29.294 2.154 0.709 0.815 1.000 0.552 CA 1.124 30 residues pruned to eliminate duplicates Z: 18 15.398 2.129 0.504 0.872 0.765 0.471 CA 1.112 18 residues pruned to eliminate duplicates Z: 31 22.008 2.054 0.559 0.794 0.933 0.567 CA 1.038 31 residues pruned to eliminate duplicates Z: 25 24.574 2.244 0.686 0.847 0.875 0.583 CA 1.125 25 residues pruned to eliminate duplicates Z: 25 20.064 2.252 0.414 0.810 0.917 0.500 CA 1.072 25 residues pruned to eliminate duplicates Z: 30 22.297 2.095 0.712 0.781 0.862 0.552 CA 1.046 30 residues pruned to eliminate duplicates Z: 29 21.163 2.085 0.473 0.830 0.893 0.571 CA 1.096 29 residues pruned to eliminate duplicates Z: 13 13.265 2.252 0.955 0.739 0.833 0.417 CB 0.842 13 residues pruned to eliminate duplicates Z: 30 22.791 2.075 0.616 0.807 0.897 0.552 CB 1.077 30 residues pruned to eliminate duplicates Z: 27 20.750 2.136 0.486 0.785 0.885 0.423 CB 1.128 27 residues pruned to eliminate duplicates Z: 29 23.391 2.182 0.510 0.818 0.821 0.393 CA 1.239 29 residues pruned to eliminate duplicates Z: 18 11.795 1.937 0.376 0.726 0.882 0.529 CB 0.992 18 residues pruned to eliminate duplicates Z: 18 20.017 2.069 0.590 0.808 0.941 0.529 CA 1.198 18 residues pruned to eliminate duplicates Z: 21 19.672 2.096 0.845 0.836 0.850 0.350 CB 1.002 21 residues pruned to eliminate duplicates Z: 30 22.349 2.126 0.572 0.786 0.828 0.414 CA 1.167 30 residues pruned to eliminate duplicates Z: 15 18.623 2.048 0.742 0.811 0.929 0.500 CB 1.146 15 residues pruned to eliminate duplicates Z: 18 17.031 2.016 0.630 0.787 0.882 0.471 CB 1.107 18 residues pruned to eliminate duplicates Z: 26 26.252 2.188 0.784 0.822 0.920 0.400 CB 1.106 26 residues pruned to eliminate duplicates Z: 31 22.468 2.105 0.709 0.777 0.767 0.300 CB 1.164 31 residues pruned to eliminate duplicates Z: 30 26.674 2.124 0.710 0.828 0.862 0.379 CA 1.191 30 residues pruned to eliminate duplicates Z: 25 26.039 2.151 0.808 0.831 0.917 0.583 CB 1.120 25 residues pruned to eliminate duplicates Z: 16 19.953 2.083 0.704 0.809 0.933 0.533 CA 1.188 16 residues pruned to eliminate duplicates Z: 26 22.304 2.115 0.630 0.810 0.840 0.440 CB 1.175 26 residues pruned to eliminate duplicates Z: 15 14.850 2.015 0.513 0.833 1.000 0.286 CA 0.977 9 residues pruned to eliminate duplicates Z: 7 6.098 1.684 0.522 0.851 1.000 0.167 CA 0.719 7 residues pruned to eliminate duplicates Z: 21 18.935 2.131 0.769 0.832 0.850 0.350 CA 0.992 21 residues pruned to eliminate duplicates Z: 12 13.721 2.185 0.798 0.905 0.909 0.182 CA 0.824 12 residues pruned to eliminate duplicates Z: 21 12.711 1.960 0.402 0.614 1.000 0.400 CA 0.929 21 residues pruned to eliminate duplicates Z: 27 30.953 2.139 0.724 0.844 0.962 0.269 CA 1.274 27 residues pruned to eliminate duplicates Z: 25 24.587 2.114 0.691 0.838 0.792 0.208 CA 1.326 25 residues pruned to eliminate duplicates Z: 13 13.011 2.178 0.657 0.870 1.000 0.333 CA 0.760 13 residues pruned to eliminate duplicates Z: 26 24.509 2.145 0.571 0.831 0.800 0.160 CA 1.366 26 residues pruned to eliminate duplicates Z: 16 22.734 2.173 0.586 0.842 0.933 0.333 CA 1.359 16 residues pruned to eliminate duplicates Z: 25 20.389 2.132 0.542 0.796 0.792 0.292 CA 1.234 25 residues pruned to eliminate duplicates Z: 19 21.197 2.104 0.409 0.794 0.889 0.222 CB 1.464 19 residues pruned to eliminate duplicates Z: 18 24.385 2.235 0.451 0.829 0.882 0.176 CA 1.555 18 residues pruned to eliminate duplicates Z: 25 22.658 2.122 0.714 0.827 0.792 0.417 CA 1.210 25 residues pruned to eliminate duplicates Z: 26 25.645 2.181 0.515 0.853 0.880 0.280 CA 1.303 26 residues pruned to eliminate duplicates Z: 20 12.494 1.977 0.478 0.710 0.737 0.211 CA 1.101 20 residues pruned to eliminate duplicates Z: 20 17.687 2.106 0.505 0.777 0.737 0.211 CA 1.360 20 residues pruned to eliminate duplicates Z: 22 22.611 2.194 0.544 0.856 0.905 0.238 CA 1.188 22 residues pruned to eliminate duplicates Z: 21 19.196 2.161 0.446 0.857 0.900 0.350 CA 1.124 21 residues pruned to eliminate duplicates Z: 20 21.316 2.121 0.479 0.771 0.842 0.158 CA 1.456 20 residues pruned to eliminate duplicates Z: 19 16.815 2.024 0.685 0.719 0.667 0.222 CA 1.430 19 residues pruned to eliminate duplicates Z: 19 22.260 2.094 0.675 0.817 0.778 0.111 CB 1.460 19 residues pruned to eliminate duplicates Z: 12 27.806 2.183 0.769 0.799 1.000 0.273 CA 1.672 12 residues pruned to eliminate duplicates Z: 29 20.253 2.150 0.232 0.486 0.929 0.679 CA 1.578 29 residues pruned to eliminate duplicates Z: 11 10.847 1.895 0.355 0.552 0.900 0.800 CA 1.411 10 residues pruned to eliminate duplicates Z: 6 9.380 2.017 0.574 0.639 1.000 0.800 N 1.160 6 residues pruned to eliminate duplicates Z: 29 21.803 2.125 0.397 0.419 0.929 0.500 N 1.626 29 residues pruned to eliminate duplicates Z: 6 4.014 1.822 0.238 0.341 1.000 0.600 CA 0.946 6 residues pruned to eliminate duplicates Z: 20 16.312 1.996 0.668 0.460 0.895 0.632 CA 1.310 20 residues pruned to eliminate duplicates Z: 20 17.842 2.172 0.487 0.507 0.842 0.684 CA 1.495 20 residues pruned to eliminate duplicates Z: 19 13.698 1.986 0.519 0.429 0.833 0.611 CA 1.382 19 residues pruned to eliminate duplicates Z: 10 6.127 2.036 0.053 0.367 0.667 0.222 CA 1.648 10 residues pruned to eliminate duplicates Z: 29 20.113 2.115 0.292 0.460 0.929 0.643 CA 1.559 30 residues pruned to eliminate duplicates Z: 6 2.511 1.592 0.348 0.191 0.800 0.400 CA 0.947 6 residues pruned to eliminate duplicates Z: 12 8.704 2.051 0.255 0.340 0.909 0.364 CA 1.336 10 residues pruned to eliminate duplicates Z: 11 14.113 1.998 0.498 0.812 1.000 0.900 CA 1.136 11 residues pruned to eliminate duplicates Z: 11 10.352 1.898 0.318 0.820 1.000 1.000 CA 0.992 11 residues pruned to eliminate duplicates Z: 12 11.394 1.937 0.495 0.718 0.909 0.545 CA 1.072 12 residues pruned to eliminate duplicates Z: 11 12.487 2.016 0.493 0.775 0.900 0.700 CA 1.143 11 residues pruned to eliminate duplicates Z: 11 11.118 1.975 0.476 0.733 1.000 0.600 CA 0.978 11 residues pruned to eliminate duplicates Z: 11 11.887 2.036 0.467 0.793 0.900 0.700 CA 1.081 11 residues pruned to eliminate duplicates Z: 11 11.781 2.043 0.478 0.761 0.900 0.400 CA 1.088 11 residues pruned to eliminate duplicates Z: 9 12.563 2.079 0.489 0.731 1.000 0.750 CA 1.166 9 residues pruned to eliminate duplicates 145 residues left after pruning, divided into chains as follows: A: 30 B: 19 C: 29 D: 27 E: 29 F: 11 CC for partial structure against native data = 15.18 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.610, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.750, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.766, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.773, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.776, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.779, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.780, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.781, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1529 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 15.743 2.143 0.253 0.354 0.852 0.481 CA 1.551 B: 20 11.737 2.034 0.297 0.442 0.842 0.421 CA 1.286 7 1.742 1.616 -0.148 0.248 0.667 0.500 C 1.035 ? C: 10 12.078 2.163 0.741 0.900 0.778 0.444 CA 0.982 D: 10 6.722 1.734 0.321 0.406 0.778 0.444 O 1.388 E: 17 9.201 2.055 0.335 0.312 0.750 0.312 CA 1.376 17 residues pruned to eliminate duplicates F: 10 22.421 2.237 0.621 0.814 0.889 0.333 CA 1.764 G: 24 17.996 2.122 0.326 0.488 0.957 0.565 CA 1.411 H: 17 13.278 2.110 0.376 0.440 0.875 0.500 CA 1.389 16 residues pruned to eliminate duplicates I: 7 4.141 1.865 0.142 0.478 0.667 0.333 CA 1.217 J: 20 13.097 2.049 0.447 0.912 0.895 0.579 CA 0.803 5 residues pruned to eliminate duplicates K: 23 23.666 2.090 0.778 0.879 0.909 0.591 CA 1.083 22 residues pruned to eliminate duplicates L: 20 14.385 2.244 0.145 0.382 0.947 0.684 CA 1.537 16 residues pruned to eliminate duplicates M: 8 4.821 1.494 0.242 0.610 0.857 0.714 CB 1.031 8 residues pruned to eliminate duplicates N: 15 11.879 2.175 0.098 0.447 0.857 0.643 CB 1.639 12 residues pruned to eliminate duplicates O: 22 16.190 2.064 0.418 0.349 0.952 0.476 CA 1.493 22 residues pruned to eliminate duplicates P: 18 16.031 2.236 0.308 0.540 0.882 0.765 CA 1.449 20 residues pruned to eliminate duplicates Q: 11 10.767 1.976 0.094 0.816 1.000 0.700 CA 1.197 R: 24 21.549 2.115 0.587 0.853 0.870 0.304 CA 1.137 25 residues pruned to eliminate duplicates S: 7 7.515 1.769 0.236 0.605 1.000 0.667 CB 1.270 T: 9 6.574 1.826 -0.136 0.550 1.000 0.750 N 1.403 9 residues pruned to eliminate duplicates U: 24 17.746 2.159 0.448 0.506 0.870 0.696 CA 1.352 24 residues pruned to eliminate duplicates V: 7 7.268 2.038 0.181 0.715 0.667 0.500 CB 1.522 7 residues pruned to eliminate duplicates W: 18 8.034 1.936 0.266 0.300 0.824 0.235 CA 1.207 18 residues pruned to eliminate duplicates X: 17 8.365 2.005 0.122 0.398 0.812 0.375 CA 1.273 17 residues pruned to eliminate duplicates Y: 15 12.724 1.837 0.692 0.821 0.929 0.500 CB 0.892 11 residues pruned to eliminate duplicates Z: 15 17.519 2.074 0.450 0.575 1.000 0.571 CB 1.449 15 residues pruned to eliminate duplicates Z: 9 9.100 1.896 0.191 0.701 0.875 0.750 N 1.356 Z: 22 14.639 2.134 0.353 0.377 0.857 0.619 CA 1.472 18 residues pruned to eliminate duplicates Z: 24 12.071 1.993 0.429 0.877 0.696 0.435 CB 0.923 17 residues pruned to eliminate duplicates Z: 16 13.548 2.077 0.398 0.581 0.867 0.667 CA 1.285 16 residues pruned to eliminate duplicates Z: 12 9.491 2.075 0.257 0.883 1.000 0.909 CA 0.793 12 residues pruned to eliminate duplicates Z: 20 22.086 2.165 0.630 0.863 0.895 0.316 CA 1.177 20 residues pruned to eliminate duplicates Z: 8 12.794 1.997 0.709 0.902 1.000 0.714 CA 1.011 8 residues pruned to eliminate duplicates Z: 19 15.236 2.004 0.565 0.898 0.833 0.444 CA 0.983 19 residues pruned to eliminate duplicates Z: 6 2.991 2.070 0.291 0.764 0.600 0.400 CB 0.660 6 residues pruned to eliminate duplicates Z: 15 12.116 2.097 0.506 0.824 0.929 0.643 CA 0.834 15 residues pruned to eliminate duplicates Z: 25 18.611 2.135 0.652 0.887 0.792 0.500 CA 0.982 25 residues pruned to eliminate duplicates Z: 29 13.679 2.075 0.281 0.309 0.786 0.464 CA 1.531 29 residues pruned to eliminate duplicates Z: 9 8.919 1.974 0.374 0.761 0.750 0.375 CA 1.229 9 residues pruned to eliminate duplicates Z: 29 24.825 2.136 0.639 0.871 0.857 0.607 CA 1.140 28 residues pruned to eliminate duplicates Z: 25 20.797 2.159 0.499 0.880 0.833 0.542 CA 1.141 25 residues pruned to eliminate duplicates Z: 15 12.012 2.038 0.303 0.840 0.857 0.571 CA 1.053 15 residues pruned to eliminate duplicates Z: 6 7.148 1.770 0.243 0.649 1.000 0.800 CA 1.264 Z: 20 17.736 2.205 0.343 0.510 0.895 0.684 CA 1.521 21 residues pruned to eliminate duplicates Z: 17 11.774 2.091 0.074 0.385 0.938 0.625 CB 1.580 17 residues pruned to eliminate duplicates Z: 12 11.754 2.112 0.421 0.336 0.909 0.455 CB 1.554 12 residues pruned to eliminate duplicates Z: 8 3.758 1.686 0.441 0.383 0.714 0.571 CB 0.927 8 residues pruned to eliminate duplicates Z: 13 13.771 1.901 0.638 0.853 0.833 0.583 CB 1.132 13 residues pruned to eliminate duplicates Z: 15 14.906 2.029 0.491 0.521 0.857 0.714 CA 1.504 15 residues pruned to eliminate duplicates Z: 30 14.902 2.094 0.267 0.313 0.862 0.483 CA 1.488 30 residues pruned to eliminate duplicates Z: 29 22.200 2.232 0.308 0.492 0.893 0.607 CA 1.623 30 residues pruned to eliminate duplicates Z: 6 4.911 1.723 1.037 0.621 0.800 0.600 N 0.698 Z: 13 19.626 1.907 0.643 0.820 1.000 0.500 CB 1.369 13 residues pruned to eliminate duplicates Z: 8 10.352 2.042 0.214 0.654 0.857 0.714 CA 1.596 8 residues pruned to eliminate duplicates Z: 9 6.658 1.786 0.010 0.629 0.875 0.625 C 1.322 Z: 23 14.689 2.131 0.265 0.466 0.909 0.636 CA 1.322 23 residues pruned to eliminate duplicates Z: 16 19.779 2.160 0.606 0.582 0.867 0.667 CA 1.569 16 residues pruned to eliminate duplicates Z: 9 7.429 1.711 0.420 0.624 0.875 0.750 CA 1.099 Z: 12 9.051 2.119 0.181 0.788 0.909 0.455 CA 0.931 12 residues pruned to eliminate duplicates Z: 14 9.022 1.752 -0.034 0.773 0.923 0.846 CB 1.259 9 residues pruned to eliminate duplicates Z: 17 13.400 1.940 0.398 0.536 0.875 0.438 CA 1.363 17 residues pruned to eliminate duplicates Z: 20 21.597 2.088 0.644 0.866 1.000 0.684 CA 1.056 20 residues pruned to eliminate duplicates Z: 18 19.129 2.165 0.413 0.877 0.941 0.765 CA 1.170 18 residues pruned to eliminate duplicates Z: 23 12.999 2.022 0.257 0.870 0.864 0.591 CB 0.922 23 residues pruned to eliminate duplicates Z: 10 10.530 1.864 0.622 0.889 1.000 0.889 CA 0.836 10 residues pruned to eliminate duplicates Z: 17 12.013 1.993 0.335 0.448 0.812 0.562 CB 1.467 17 residues pruned to eliminate duplicates Z: 6 3.342 1.878 -0.430 0.776 1.000 1.000 CB 1.095 6 residues pruned to eliminate duplicates Z: 27 19.024 2.129 0.252 0.358 1.000 0.462 CA 1.631 27 residues pruned to eliminate duplicates Z: 19 18.337 2.038 0.644 0.899 1.000 0.556 CB 0.923 19 residues pruned to eliminate duplicates Z: 15 9.396 1.936 0.238 0.422 0.857 0.429 CA 1.325 16 residues pruned to eliminate duplicates Z: 31 16.347 2.128 0.243 0.351 0.867 0.500 CA 1.530 31 residues pruned to eliminate duplicates Z: 7 3.299 1.547 0.203 0.265 0.833 0.333 C 1.136 Z: 20 18.177 2.056 0.528 0.500 0.947 0.632 CA 1.402 20 residues pruned to eliminate duplicates Z: 23 24.952 2.171 0.489 0.543 0.955 0.727 N 1.654 23 residues pruned to eliminate duplicates Z: 29 24.991 2.082 0.616 0.895 0.964 0.571 CA 1.043 29 residues pruned to eliminate duplicates Z: 17 19.974 2.144 0.333 0.846 0.875 0.688 CA 1.483 17 residues pruned to eliminate duplicates Z: 6 7.424 1.960 0.119 0.776 1.000 0.600 CA 1.186 6 residues pruned to eliminate duplicates Z: 10 7.585 2.037 -0.023 0.804 1.000 0.667 CA 0.974 10 residues pruned to eliminate duplicates Z: 8 3.939 1.642 -0.107 0.581 1.000 0.571 C 0.939 7 residues pruned to eliminate duplicates Z: 31 19.298 2.104 0.360 0.447 0.867 0.467 CA 1.501 30 residues pruned to eliminate duplicates Z: 18 9.473 1.976 0.338 0.396 0.765 0.412 CA 1.268 18 residues pruned to eliminate duplicates Z: 17 13.415 1.960 0.473 0.533 0.812 0.750 CA 1.385 17 residues pruned to eliminate duplicates Z: 24 14.344 2.118 0.352 0.792 0.870 0.565 CA 0.929 24 residues pruned to eliminate duplicates Z: 26 21.460 2.152 0.353 0.417 0.960 0.560 CA 1.675 31 residues pruned to eliminate duplicates Z: 8 6.483 1.740 0.342 0.415 1.000 0.429 CA 1.147 8 residues pruned to eliminate duplicates Z: 14 17.219 2.042 0.718 0.798 1.000 0.462 CB 1.049 14 residues pruned to eliminate duplicates Z: 18 19.405 2.089 0.493 0.862 0.882 0.706 CA 1.256 18 residues pruned to eliminate duplicates Z: 9 9.915 1.933 0.097 0.773 1.000 0.625 CA 1.298 9 residues pruned to eliminate duplicates Z: 25 17.080 2.030 0.303 0.865 0.958 0.750 CA 1.008 25 residues pruned to eliminate duplicates Z: 18 13.263 2.013 0.353 0.878 1.000 0.647 CA 0.857 18 residues pruned to eliminate duplicates Z: 15 7.442 1.715 0.384 0.357 0.714 0.500 CA 1.369 Z: 27 18.176 2.147 0.366 0.847 0.923 0.615 CA 0.978 27 residues pruned to eliminate duplicates Z: 29 16.093 2.056 0.252 0.845 0.821 0.607 CB 1.070 29 residues pruned to eliminate duplicates Z: 10 8.061 1.967 0.279 0.774 0.778 0.556 CA 1.078 10 residues pruned to eliminate duplicates Z: 11 10.644 2.065 0.450 0.446 0.900 0.500 CA 1.320 11 residues pruned to eliminate duplicates Z: 9 7.676 2.000 0.259 0.701 0.875 0.500 CA 1.026 9 residues pruned to eliminate duplicates Z: 6 2.210 1.339 0.008 0.139 1.000 0.400 O 1.145 Z: 11 13.851 1.769 0.496 0.852 1.000 0.800 CA 1.225 11 residues pruned to eliminate duplicates Z: 20 13.538 2.135 0.432 0.781 0.684 0.263 CB 1.159 20 residues pruned to eliminate duplicates Z: 6 3.761 1.900 -0.090 0.479 0.800 0.800 CB 1.242 Z: 7 2.492 1.733 0.119 0.452 0.667 0.500 N 0.827 7 residues pruned to eliminate duplicates Z: 17 21.464 2.098 0.585 0.896 0.938 0.500 CB 1.233 17 residues pruned to eliminate duplicates Z: 8 5.366 1.808 -0.154 0.854 1.000 1.000 N 0.980 8 residues pruned to eliminate duplicates Z: 14 15.616 1.862 0.640 0.755 0.923 0.154 CB 1.225 14 residues pruned to eliminate duplicates Z: 17 16.823 1.987 0.658 0.799 0.812 0.500 CA 1.210 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 17.843 2.172 0.273 0.339 0.897 0.621 CA 1.593 30 residues pruned to eliminate duplicates Z: 31 16.126 2.138 0.244 0.344 0.867 0.533 CA 1.514 31 residues pruned to eliminate duplicates Z: 26 17.139 2.198 0.301 0.378 0.880 0.600 CA 1.551 26 residues pruned to eliminate duplicates Z: 30 19.010 2.172 0.331 0.361 0.897 0.483 CA 1.582 30 residues pruned to eliminate duplicates Z: 32 15.791 2.108 0.307 0.375 0.806 0.516 CA 1.459 32 residues pruned to eliminate duplicates Z: 25 13.936 2.189 0.313 0.328 0.792 0.542 CA 1.510 25 residues pruned to eliminate duplicates Z: 25 14.941 2.210 0.281 0.325 0.833 0.500 CA 1.567 25 residues pruned to eliminate duplicates Z: 32 16.137 2.106 0.230 0.337 0.871 0.548 CA 1.535 32 residues pruned to eliminate duplicates Z: 28 13.540 2.109 0.211 0.348 0.815 0.519 CA 1.477 28 residues pruned to eliminate duplicates Z: 31 22.297 2.161 0.334 0.421 0.933 0.600 CA 1.642 26 residues pruned to eliminate duplicates Z: 9 8.735 1.600 0.881 0.411 1.000 0.625 CA 1.126 9 residues pruned to eliminate duplicates Z: 28 19.555 2.201 0.312 0.366 0.889 0.556 CA 1.693 28 residues pruned to eliminate duplicates Z: 27 17.409 2.162 0.360 0.384 0.846 0.577 CA 1.551 42 residues pruned to eliminate duplicates Z: 24 16.593 2.146 0.321 0.415 0.870 0.696 CA 1.534 24 residues pruned to eliminate duplicates Z: 27 11.177 2.092 0.218 0.268 0.769 0.462 CA 1.457 27 residues pruned to eliminate duplicates Z: 31 13.869 2.077 0.065 0.379 0.867 0.567 CA 1.503 31 residues pruned to eliminate duplicates Z: 30 14.555 2.077 0.157 0.375 0.828 0.483 CA 1.553 30 residues pruned to eliminate duplicates Z: 19 9.900 2.038 0.116 0.315 0.944 0.556 CB 1.332 19 residues pruned to eliminate duplicates Z: 14 10.168 2.222 -0.100 0.358 1.000 0.692 CB 1.644 14 residues pruned to eliminate duplicates Z: 15 13.509 2.228 0.107 0.419 1.000 0.643 CB 1.593 15 residues pruned to eliminate duplicates Z: 17 10.803 2.140 0.069 0.342 0.812 0.500 CA 1.727 17 residues pruned to eliminate duplicates Z: 30 20.200 2.067 0.396 0.380 0.931 0.483 CA 1.586 7 residues pruned to eliminate duplicates Z: 6 3.697 2.088 0.451 0.314 1.000 0.200 CA 0.670 6 residues pruned to eliminate duplicates Z: 18 11.922 2.152 0.187 0.489 0.824 0.471 CA 1.389 20 residues pruned to eliminate duplicates Z: 8 5.207 1.939 0.203 0.548 0.714 0.571 CA 1.127 8 residues pruned to eliminate duplicates Z: 12 12.504 2.124 0.326 0.561 0.818 0.727 CB 1.542 12 residues pruned to eliminate duplicates Z: 6 7.585 1.807 0.762 0.635 0.800 0.400 CB 1.174 6 residues pruned to eliminate duplicates Z: 20 12.908 2.073 0.420 0.413 0.842 0.316 CA 1.309 18 residues pruned to eliminate duplicates Z: 7 4.069 1.584 0.117 0.738 0.833 0.667 CB 0.910 5 residues pruned to eliminate duplicates Z: 19 17.251 2.075 0.514 0.841 0.944 0.611 CA 1.022 19 residues pruned to eliminate duplicates Z: 22 21.704 2.220 0.720 0.750 0.905 0.476 CA 1.096 22 residues pruned to eliminate duplicates Z: 27 24.711 2.163 0.617 0.798 0.923 0.462 CA 1.156 28 residues pruned to eliminate duplicates Z: 26 21.546 2.105 0.484 0.866 1.000 0.600 CA 1.010 26 residues pruned to eliminate duplicates Z: 31 27.062 2.107 0.665 0.769 0.933 0.733 CB 1.189 31 residues pruned to eliminate duplicates Z: 25 24.011 2.225 0.672 0.834 0.917 0.542 CA 1.078 25 residues pruned to eliminate duplicates Z: 29 25.975 2.163 0.642 0.826 0.893 0.429 CA 1.168 29 residues pruned to eliminate duplicates Z: 30 27.392 2.152 0.623 0.807 0.931 0.517 CA 1.196 30 residues pruned to eliminate duplicates Z: 29 22.867 2.167 0.512 0.788 0.893 0.464 CA 1.147 29 residues pruned to eliminate duplicates Z: 13 7.457 2.249 0.402 0.829 0.583 0.333 CB 0.881 13 residues pruned to eliminate duplicates Z: 29 22.243 2.169 0.474 0.785 0.857 0.464 CA 1.193 29 residues pruned to eliminate duplicates Z: 23 21.445 2.263 0.355 0.889 0.909 0.364 CB 1.181 23 residues pruned to eliminate duplicates Z: 30 21.853 2.145 0.538 0.782 0.793 0.448 CA 1.210 30 residues pruned to eliminate duplicates Z: 29 20.341 2.153 0.441 0.783 0.821 0.357 CA 1.175 29 residues pruned to eliminate duplicates Z: 30 21.600 2.095 0.496 0.796 0.862 0.448 CA 1.145 30 residues pruned to eliminate duplicates Z: 31 25.020 2.107 0.627 0.766 0.933 0.433 CB 1.128 31 residues pruned to eliminate duplicates Z: 32 25.893 2.068 0.644 0.757 0.968 0.452 CB 1.125 32 residues pruned to eliminate duplicates Z: 15 16.922 1.958 0.709 0.764 0.929 0.571 CA 1.151 15 residues pruned to eliminate duplicates Z: 24 24.764 2.161 0.631 0.838 0.957 0.652 CB 1.144 24 residues pruned to eliminate duplicates Z: 30 23.305 2.154 0.542 0.782 0.828 0.345 CB 1.228 30 residues pruned to eliminate duplicates Z: 17 18.756 2.167 0.799 0.820 0.812 0.312 CB 1.121 17 residues pruned to eliminate duplicates Z: 24 21.060 2.166 0.526 0.818 0.870 0.478 CA 1.160 23 residues pruned to eliminate duplicates Z: 16 19.346 2.020 0.949 0.808 0.933 0.467 CA 1.039 16 residues pruned to eliminate duplicates Z: 30 26.975 2.140 0.619 0.807 0.931 0.345 CB 1.188 30 residues pruned to eliminate duplicates Z: 15 20.419 2.042 0.801 0.786 1.000 0.571 CA 1.154 15 residues pruned to eliminate duplicates Z: 15 15.846 2.011 0.631 0.809 0.857 0.429 CA 1.151 15 residues pruned to eliminate duplicates Z: 27 26.768 2.144 0.707 0.846 0.923 0.462 CA 1.155 25 residues pruned to eliminate duplicates Z: 16 10.122 2.053 0.444 0.843 0.733 0.267 CA 0.895 16 residues pruned to eliminate duplicates Z: 29 24.352 2.057 0.565 0.818 0.964 0.321 CA 1.125 29 residues pruned to eliminate duplicates Z: 27 29.868 2.168 0.636 0.852 0.962 0.308 CA 1.271 27 residues pruned to eliminate duplicates Z: 26 26.024 2.117 0.632 0.883 0.920 0.360 CA 1.183 26 residues pruned to eliminate duplicates Z: 26 24.752 2.140 0.600 0.846 0.880 0.320 CA 1.220 26 residues pruned to eliminate duplicates Z: 10 12.134 2.207 0.653 0.896 0.889 0.333 CA 0.893 10 residues pruned to eliminate duplicates Z: 28 27.651 2.117 0.724 0.810 0.926 0.407 CA 1.202 28 residues pruned to eliminate duplicates Z: 25 25.182 2.127 0.720 0.858 0.875 0.208 CA 1.183 25 residues pruned to eliminate duplicates Z: 24 25.402 2.197 0.704 0.860 0.870 0.261 CA 1.197 24 residues pruned to eliminate duplicates Z: 19 21.209 2.175 0.498 0.864 0.889 0.278 CA 1.265 19 residues pruned to eliminate duplicates Z: 17 24.757 2.202 0.626 0.853 0.938 0.375 CA 1.363 17 residues pruned to eliminate duplicates Z: 28 21.190 2.081 0.533 0.786 0.778 0.296 CA 1.278 28 residues pruned to eliminate duplicates Z: 19 27.464 2.171 0.577 0.809 0.944 0.389 CB 1.530 19 residues pruned to eliminate duplicates Z: 27 25.230 2.111 0.674 0.837 0.885 0.269 CA 1.184 27 residues pruned to eliminate duplicates Z: 14 14.252 2.036 0.512 0.674 0.846 0.231 CA 1.293 14 residues pruned to eliminate duplicates Z: 20 20.772 2.159 0.495 0.833 0.842 0.263 CA 1.315 20 residues pruned to eliminate duplicates Z: 21 13.717 1.881 0.695 0.586 0.850 0.300 CA 1.042 21 residues pruned to eliminate duplicates Z: 18 20.762 2.096 0.566 0.887 0.824 0.235 CA 1.344 18 residues pruned to eliminate duplicates Z: 10 14.700 1.983 0.942 0.788 0.778 0.444 CA 1.270 10 residues pruned to eliminate duplicates Z: 23 17.025 2.011 0.479 0.713 0.773 0.318 CB 1.302 23 residues pruned to eliminate duplicates Z: 19 21.537 2.128 0.513 0.819 0.889 0.389 CA 1.345 19 residues pruned to eliminate duplicates Z: 18 20.038 2.143 0.635 0.797 0.765 0.294 CA 1.399 18 residues pruned to eliminate duplicates Z: 9 16.465 2.211 0.468 0.781 0.875 0.500 CA 1.600 9 residues pruned to eliminate duplicates Z: 13 15.200 2.004 0.562 0.840 0.750 0.250 CA 1.395 12 residues pruned to eliminate duplicates Z: 6 5.953 1.814 0.742 0.336 0.800 0.600 N 1.259 6 residues pruned to eliminate duplicates Z: 15 17.284 2.220 0.607 0.492 0.857 0.643 N 1.523 15 residues pruned to eliminate duplicates Z: 22 22.692 2.168 0.600 0.499 0.905 0.619 N 1.580 23 residues pruned to eliminate duplicates Z: 6 2.729 1.664 0.039 0.411 0.800 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 12 8.937 2.025 0.092 0.380 0.818 0.545 N 1.693 12 residues pruned to eliminate duplicates Z: 9 4.595 1.756 -0.009 0.370 0.750 0.500 CA 1.431 9 residues pruned to eliminate duplicates Z: 11 8.955 2.037 0.317 0.736 0.800 0.500 CA 1.067 11 residues pruned to eliminate duplicates Z: 8 4.792 1.673 0.552 0.564 0.857 0.571 CA 0.764 8 residues pruned to eliminate duplicates Z: 11 10.391 2.038 0.356 0.742 0.900 0.600 CA 1.064 11 residues pruned to eliminate duplicates Z: 10 10.364 2.102 0.303 0.833 0.889 0.667 CA 1.064 10 residues pruned to eliminate duplicates Z: 10 9.167 2.025 0.147 0.840 1.000 0.667 CA 0.982 10 residues pruned to eliminate duplicates Z: 9 8.688 2.027 0.184 0.783 0.875 0.625 CA 1.141 9 residues pruned to eliminate duplicates Z: 11 14.075 2.027 0.434 0.721 1.000 0.400 CA 1.254 11 residues pruned to eliminate duplicates Z: 9 10.555 2.083 0.566 0.798 0.875 0.625 CA 1.007 9 residues pruned to eliminate duplicates Z: 12 14.000 1.943 0.422 0.707 1.000 0.545 CA 1.266 11 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 30 B: 21 C: 29 D: 28 E: 27 F: 12 CC for partial structure against native data = 14.86 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.605, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.750, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.764, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.770, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.774, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.777, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.779, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.782, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1542 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 10.320 2.097 0.411 0.449 0.765 0.412 CA 1.165 B: 30 18.529 2.034 0.231 0.418 0.966 0.621 CA 1.551 6 1.790 1.599 -0.184 0.473 0.600 0.400 CB 1.050 ? C: 21 15.209 2.146 0.355 0.446 0.800 0.600 N 1.545 D: 18 24.667 2.048 0.798 0.910 1.000 0.412 CB 1.153 E: 11 4.885 1.679 0.114 0.417 0.800 0.500 N 1.126 F: 14 9.580 2.172 0.083 0.408 0.846 0.615 CB 1.470 14 residues pruned to eliminate duplicates G: 20 18.566 2.096 0.710 0.882 0.684 0.211 CA 1.256 H: 11 8.580 1.984 -0.028 0.791 1.000 0.600 CA 1.090 I: 21 11.270 1.991 0.167 0.487 0.750 0.700 N 1.465 8 residues pruned to eliminate duplicates J: 22 15.378 2.192 0.294 0.385 0.905 0.381 N 1.478 21 residues pruned to eliminate duplicates K: 21 15.550 2.189 0.169 0.501 0.900 0.650 CA 1.509 22 residues pruned to eliminate duplicates L: 16 15.504 2.106 0.371 0.555 0.933 0.733 N 1.409 15 residues pruned to eliminate duplicates M: 18 13.291 1.938 0.415 0.894 0.824 0.647 CA 1.024 18 residues pruned to eliminate duplicates N: 19 21.315 2.073 0.486 0.866 0.889 0.444 CB 1.343 20 residues pruned to eliminate duplicates O: 20 12.800 2.129 0.365 0.423 0.842 0.368 CA 1.301 18 residues pruned to eliminate duplicates P: 13 20.507 1.948 0.840 0.767 0.917 0.583 CA 1.422 13 residues pruned to eliminate duplicates Q: 15 17.818 1.947 0.834 0.800 0.857 0.571 CB 1.197 15 residues pruned to eliminate duplicates R: 15 11.722 1.960 0.290 0.882 1.000 0.929 CA 0.897 15 residues pruned to eliminate duplicates S: 10 8.192 1.702 0.576 0.642 0.778 0.667 CB 1.146 T: 8 5.344 1.788 0.115 0.345 0.857 0.571 O 1.400 7 residues pruned to eliminate duplicates U: 33 16.286 1.998 0.286 0.323 0.906 0.531 CA 1.503 14 residues pruned to eliminate duplicates V: 10 13.742 1.886 0.408 0.892 1.000 0.667 CA 1.239 10 residues pruned to eliminate duplicates W: 23 11.433 2.000 0.163 0.318 0.909 0.545 CB 1.409 23 residues pruned to eliminate duplicates X: 22 12.476 2.056 0.268 0.453 0.810 0.381 CA 1.354 21 residues pruned to eliminate duplicates Y: 17 15.849 1.951 0.586 0.819 0.938 0.250 CA 1.036 17 residues pruned to eliminate duplicates Z: 8 9.462 1.848 0.331 0.749 1.000 0.571 CA 1.165 Z: 29 14.561 2.009 0.193 0.391 0.857 0.536 CB 1.504 29 residues pruned to eliminate duplicates Z: 26 17.910 2.132 0.400 0.431 0.920 0.680 CA 1.402 28 residues pruned to eliminate duplicates Z: 22 16.375 2.116 0.363 0.443 0.905 0.619 CA 1.451 22 residues pruned to eliminate duplicates Z: 6 4.329 1.739 0.126 0.299 1.000 0.400 CA 1.237 6 residues pruned to eliminate duplicates Z: 12 9.601 2.070 0.036 0.915 0.909 0.545 CA 1.050 12 residues pruned to eliminate duplicates Z: 18 12.379 1.925 0.436 0.405 0.882 0.471 CB 1.360 18 residues pruned to eliminate duplicates Z: 15 11.593 1.971 0.251 0.457 0.857 0.714 CA 1.533 Z: 7 10.638 2.068 0.331 0.806 1.000 1.000 CA 1.208 7 residues pruned to eliminate duplicates Z: 8 6.357 1.694 -0.009 0.601 1.000 0.714 C 1.300 8 residues pruned to eliminate duplicates Z: 13 15.421 2.104 0.513 0.896 1.000 0.750 CB 1.002 13 residues pruned to eliminate duplicates Z: 11 14.282 1.915 0.692 0.899 1.000 1.000 CA 0.996 11 residues pruned to eliminate duplicates Z: 11 7.450 1.965 0.582 0.804 1.000 0.600 CA 0.581 Z: 21 17.772 2.075 0.407 0.504 0.950 0.650 CA 1.427 21 residues pruned to eliminate duplicates Z: 13 10.620 2.027 0.063 0.599 1.000 0.833 N 1.295 13 residues pruned to eliminate duplicates Z: 19 16.001 2.084 0.236 0.854 0.944 0.667 CA 1.145 19 residues pruned to eliminate duplicates Z: 14 14.028 2.008 0.371 0.838 0.923 0.615 CB 1.144 15 residues pruned to eliminate duplicates Z: 10 23.226 2.107 0.753 0.790 1.000 0.444 CB 1.626 10 residues pruned to eliminate duplicates Z: 13 10.791 2.026 0.366 0.890 1.000 0.917 CA 0.810 13 residues pruned to eliminate duplicates Z: 11 12.545 2.031 0.617 0.848 1.000 0.700 CA 0.896 11 residues pruned to eliminate duplicates Z: 23 15.730 2.145 0.407 0.434 0.818 0.682 N 1.454 23 residues pruned to eliminate duplicates Z: 23 12.849 2.015 0.404 0.884 1.000 0.636 CA 0.699 22 residues pruned to eliminate duplicates Z: 7 9.775 1.915 0.496 0.781 0.833 0.833 CB 1.305 7 residues pruned to eliminate duplicates Z: 21 19.442 2.114 0.610 0.884 0.900 0.700 CA 1.026 19 residues pruned to eliminate duplicates Z: 25 16.699 2.041 0.370 0.461 0.875 0.500 CA 1.449 25 residues pruned to eliminate duplicates Z: 29 21.472 2.128 0.477 0.474 0.857 0.643 CA 1.546 28 residues pruned to eliminate duplicates Z: 11 10.630 1.996 0.210 0.763 1.000 0.900 CA 1.103 11 residues pruned to eliminate duplicates Z: 10 8.485 1.700 0.244 0.699 0.778 0.778 CB 1.433 9 residues pruned to eliminate duplicates Z: 14 22.584 2.103 0.819 0.886 0.923 0.692 CA 1.280 14 residues pruned to eliminate duplicates Z: 10 6.441 2.024 0.144 0.683 0.667 0.556 CA 1.176 10 residues pruned to eliminate duplicates Z: 13 13.537 1.980 0.303 0.598 0.917 0.750 N 1.505 Z: 20 14.512 2.139 0.146 0.460 0.947 0.632 CA 1.494 20 residues pruned to eliminate duplicates Z: 10 9.704 2.124 0.031 0.686 0.778 0.667 CA 1.602 10 residues pruned to eliminate duplicates Z: 10 10.808 2.222 0.210 0.472 0.889 0.444 CB 1.550 10 residues pruned to eliminate duplicates Z: 30 16.655 2.092 0.275 0.371 0.828 0.621 CB 1.610 30 residues pruned to eliminate duplicates Z: 16 14.201 1.920 0.285 0.884 0.933 0.600 CA 1.151 16 residues pruned to eliminate duplicates Z: 30 14.964 2.106 0.191 0.304 0.862 0.414 CB 1.600 35 residues pruned to eliminate duplicates Z: 9 4.641 1.825 0.289 0.286 0.750 0.500 CA 1.184 Z: 20 11.626 2.076 0.333 0.379 0.895 0.316 CA 1.226 20 residues pruned to eliminate duplicates Z: 25 18.897 1.843 0.777 0.870 0.875 0.708 CA 0.983 22 residues pruned to eliminate duplicates Z: 14 19.946 2.079 0.644 0.905 0.923 0.692 CA 1.247 14 residues pruned to eliminate duplicates Z: 21 13.813 2.043 0.235 0.432 0.850 0.600 CA 1.545 21 residues pruned to eliminate duplicates Z: 17 11.566 1.995 0.200 0.468 0.938 0.625 CB 1.330 17 residues pruned to eliminate duplicates Z: 11 9.159 1.816 0.435 0.558 0.800 0.600 CB 1.313 11 residues pruned to eliminate duplicates Z: 24 12.878 1.961 0.333 0.406 0.913 0.522 N 1.242 24 residues pruned to eliminate duplicates Z: 22 22.141 2.021 0.676 0.895 0.905 0.524 CA 1.130 22 residues pruned to eliminate duplicates Z: 6 5.280 1.458 0.967 0.689 1.000 1.000 CB 0.692 5 residues pruned to eliminate duplicates Z: 32 17.767 2.029 0.321 0.400 0.839 0.613 CA 1.578 32 residues pruned to eliminate duplicates Z: 16 11.532 1.829 0.416 0.603 0.867 0.533 CA 1.202 16 residues pruned to eliminate duplicates Z: 9 4.195 1.891 0.216 0.352 0.750 0.375 CA 1.009 9 residues pruned to eliminate duplicates Z: 15 12.529 2.115 0.279 0.511 0.857 0.643 CA 1.428 15 residues pruned to eliminate duplicates Z: 6 2.012 1.388 0.097 0.415 0.800 0.600 CA 0.807 Z: 32 18.605 2.072 0.309 0.419 0.871 0.613 CB 1.539 32 residues pruned to eliminate duplicates Z: 7 6.038 1.901 0.428 0.727 0.833 0.333 CB 0.888 Z: 6 3.378 1.805 -0.051 0.767 0.800 0.400 CB 0.870 6 residues pruned to eliminate duplicates Z: 6 2.120 1.282 0.500 0.295 0.600 0.400 N 1.034 Z: 14 13.284 2.058 0.396 0.865 1.000 0.846 CA 0.940 15 residues pruned to eliminate duplicates Z: 11 13.865 2.090 0.783 0.887 1.000 0.400 CA 0.848 11 residues pruned to eliminate duplicates Z: 13 13.373 2.206 0.151 0.686 0.917 0.667 N 1.399 13 residues pruned to eliminate duplicates Z: 22 18.059 2.052 0.560 0.905 1.000 0.857 CA 0.876 23 residues pruned to eliminate duplicates Z: 10 5.666 1.746 0.207 0.643 0.778 0.667 CB 1.008 3 residues pruned to eliminate duplicates Z: 11 11.370 2.042 0.582 0.889 0.900 0.900 CA 0.890 11 residues pruned to eliminate duplicates Z: 11 6.978 1.745 0.637 0.879 1.000 0.700 CA 0.560 11 residues pruned to eliminate duplicates Z: 10 10.944 2.086 0.222 0.809 0.889 0.556 CA 1.230 10 residues pruned to eliminate duplicates Z: 8 2.381 1.440 0.015 0.453 1.000 0.571 CB 0.646 Z: 11 6.941 1.818 0.285 0.369 0.800 0.400 CB 1.352 11 residues pruned to eliminate duplicates Z: 8 4.520 1.549 0.263 0.580 0.857 0.571 CA 0.944 Z: 6 6.083 1.696 -0.012 0.825 1.000 1.000 O 1.225 Z: 6 2.467 1.330 0.399 0.322 0.800 0.800 CA 0.901 Z: 10 4.589 1.805 -0.298 0.666 0.889 0.667 N 1.165 Z: 6 3.427 1.457 -0.077 0.640 1.000 0.400 CB 0.999 Z: 7 8.112 1.856 0.291 0.739 1.000 1.000 CA 1.115 Z: 28 16.422 2.037 0.258 0.348 0.889 0.556 N 1.636 28 residues pruned to eliminate duplicates Z: 14 16.686 2.024 0.552 0.887 0.923 0.385 CB 1.151 13 residues pruned to eliminate duplicates Z: 29 14.549 2.048 0.167 0.392 0.786 0.643 CB 1.641 29 residues pruned to eliminate duplicates Z: 9 7.142 1.699 0.538 0.622 0.875 0.750 CA 0.985 9 residues pruned to eliminate duplicates Z: 6 4.236 1.976 -0.186 0.755 1.000 0.600 CA 0.938 6 residues pruned to eliminate duplicates Z: 11 8.223 2.084 0.245 0.470 0.900 0.500 CA 1.148 11 residues pruned to eliminate duplicates Z: 18 12.939 2.068 0.528 0.855 0.824 0.588 CA 0.889 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 26 15.831 2.145 0.237 0.365 0.840 0.480 N 1.643 26 residues pruned to eliminate duplicates Z: 31 17.441 2.086 0.200 0.389 0.900 0.533 CB 1.590 31 residues pruned to eliminate duplicates Z: 26 17.372 2.184 0.391 0.389 0.800 0.520 CA 1.608 33 residues pruned to eliminate duplicates Z: 6 3.156 1.722 0.239 0.268 0.800 0.600 CA 1.076 Z: 7 4.312 1.769 0.210 0.211 1.000 0.333 CA 1.157 6 residues pruned to eliminate duplicates Z: 6 2.466 1.618 0.020 0.357 1.000 0.400 CA 0.779 6 residues pruned to eliminate duplicates Z: 21 12.876 2.116 0.252 0.413 0.850 0.400 CA 1.400 21 residues pruned to eliminate duplicates Z: 6 4.244 1.737 0.487 0.432 1.000 0.400 CA 0.788 6 residues pruned to eliminate duplicates Z: 19 12.781 2.099 0.407 0.291 0.889 0.333 CA 1.451 19 residues pruned to eliminate duplicates Z: 7 3.555 1.539 0.232 0.464 1.000 0.500 CA 0.795 7 residues pruned to eliminate duplicates Z: 20 10.265 2.092 0.295 0.353 0.789 0.316 CA 1.290 20 residues pruned to eliminate duplicates Z: 18 11.176 2.203 0.325 0.347 0.824 0.294 CA 1.332 18 residues pruned to eliminate duplicates Z: 12 13.185 2.160 0.317 0.582 0.818 0.636 CA 1.579 13 residues pruned to eliminate duplicates Z: 6 10.500 1.922 0.661 0.789 0.800 0.800 CB 1.427 5 residues pruned to eliminate duplicates Z: 6 8.036 1.921 0.456 0.760 0.800 0.400 CB 1.274 6 residues pruned to eliminate duplicates Z: 14 11.715 2.111 0.288 0.495 0.846 0.462 CA 1.419 14 residues pruned to eliminate duplicates Z: 12 13.073 2.159 0.547 0.754 0.909 0.455 CA 1.034 12 residues pruned to eliminate duplicates Z: 11 7.480 2.043 0.212 0.789 1.000 0.500 CA 0.741 11 residues pruned to eliminate duplicates Z: 30 27.691 2.115 0.700 0.823 1.000 0.586 CA 1.081 29 residues pruned to eliminate duplicates Z: 11 9.053 2.033 0.420 0.788 1.000 0.500 CA 0.770 11 residues pruned to eliminate duplicates Z: 11 11.095 2.283 0.281 0.777 0.900 0.400 CA 1.044 11 residues pruned to eliminate duplicates Z: 11 12.467 2.247 0.520 0.791 1.000 0.500 CA 0.894 11 residues pruned to eliminate duplicates Z: 24 12.558 2.045 0.648 0.869 0.783 0.565 CA 0.725 24 residues pruned to eliminate duplicates Z: 27 18.622 2.032 0.544 0.795 0.962 0.577 CA 0.935 27 residues pruned to eliminate duplicates Z: 11 9.977 2.248 0.769 0.787 0.800 0.300 CA 0.771 11 residues pruned to eliminate duplicates Z: 30 24.107 2.095 0.653 0.762 0.966 0.552 CA 1.061 30 residues pruned to eliminate duplicates Z: 30 21.786 2.106 0.479 0.752 0.931 0.483 CA 1.114 30 residues pruned to eliminate duplicates Z: 29 17.697 2.124 0.453 0.825 0.893 0.536 CA 0.916 29 residues pruned to eliminate duplicates Z: 30 21.077 2.114 0.487 0.787 0.966 0.483 CA 1.003 30 residues pruned to eliminate duplicates Z: 15 19.434 2.090 0.743 0.851 1.000 0.571 CA 1.055 15 residues pruned to eliminate duplicates Z: 29 19.062 2.072 0.684 0.790 0.821 0.500 CA 0.974 29 residues pruned to eliminate duplicates Z: 29 19.595 2.148 0.370 0.809 0.893 0.429 CA 1.076 29 residues pruned to eliminate duplicates Z: 17 22.248 2.019 0.880 0.767 1.000 0.562 CA 1.156 17 residues pruned to eliminate duplicates Z: 30 27.871 2.089 0.822 0.808 0.897 0.345 CA 1.159 30 residues pruned to eliminate duplicates Z: 18 22.675 2.127 0.755 0.793 0.882 0.529 CB 1.292 19 residues pruned to eliminate duplicates Z: 16 25.182 2.097 0.935 0.886 0.933 0.667 CB 1.238 16 residues pruned to eliminate duplicates Z: 13 15.530 2.147 0.668 0.817 0.917 0.500 CA 1.037 13 residues pruned to eliminate duplicates Z: 18 24.980 2.086 0.863 0.841 0.941 0.529 CB 1.235 18 residues pruned to eliminate duplicates Z: 14 19.179 2.064 0.601 0.853 1.000 0.538 CA 1.189 14 residues pruned to eliminate duplicates Z: 16 16.375 2.005 0.694 0.728 0.933 0.533 CA 1.086 16 residues pruned to eliminate duplicates Z: 29 27.037 2.168 0.577 0.825 0.964 0.429 CA 1.169 29 residues pruned to eliminate duplicates Z: 17 20.634 2.046 0.600 0.769 1.000 0.562 CA 1.242 17 residues pruned to eliminate duplicates Z: 19 16.371 2.004 0.585 0.730 0.833 0.444 CB 1.185 19 residues pruned to eliminate duplicates Z: 28 26.042 2.168 0.614 0.864 0.889 0.370 CA 1.181 32 residues pruned to eliminate duplicates Z: 9 6.327 2.121 0.735 0.879 0.625 0.250 CA 0.706 9 residues pruned to eliminate duplicates Z: 28 24.828 2.175 0.533 0.858 0.889 0.259 CA 1.188 28 residues pruned to eliminate duplicates Z: 27 22.508 2.112 0.667 0.793 0.885 0.423 CA 1.096 27 residues pruned to eliminate duplicates Z: 27 24.234 2.187 0.616 0.846 0.885 0.500 CA 1.129 27 residues pruned to eliminate duplicates Z: 28 23.900 2.125 0.538 0.850 0.963 0.370 CA 1.083 28 residues pruned to eliminate duplicates Z: 20 16.124 2.044 0.745 0.880 0.789 0.211 CA 0.952 20 residues pruned to eliminate duplicates Z: 14 11.951 2.048 0.488 0.726 0.923 0.308 CA 0.961 14 residues pruned to eliminate duplicates Z: 27 28.580 2.180 0.738 0.849 0.962 0.346 CA 1.140 27 residues pruned to eliminate duplicates Z: 25 26.985 2.148 0.949 0.880 0.833 0.167 CA 1.144 25 residues pruned to eliminate duplicates Z: 28 21.330 2.114 0.628 0.799 0.815 0.296 CA 1.127 28 residues pruned to eliminate duplicates Z: 21 19.069 2.065 0.580 0.778 0.850 0.300 CA 1.203 21 residues pruned to eliminate duplicates Z: 27 28.508 2.174 0.715 0.849 0.962 0.462 CA 1.156 27 residues pruned to eliminate duplicates Z: 18 20.387 2.181 0.705 0.869 0.765 0.412 CA 1.270 18 residues pruned to eliminate duplicates Z: 31 18.079 2.047 0.579 0.713 0.833 0.467 CA 1.010 31 residues pruned to eliminate duplicates Z: 28 18.215 2.080 0.526 0.811 0.889 0.407 CA 0.948 28 residues pruned to eliminate duplicates Z: 30 20.299 2.082 0.622 0.785 0.828 0.448 CA 1.049 30 residues pruned to eliminate duplicates Z: 27 20.325 2.165 0.535 0.835 0.846 0.538 CA 1.061 27 residues pruned to eliminate duplicates Z: 14 19.790 2.132 0.672 0.853 0.846 0.462 CA 1.345 14 residues pruned to eliminate duplicates Z: 24 19.807 2.127 0.826 0.862 0.696 0.304 CA 1.123 24 residues pruned to eliminate duplicates Z: 18 18.211 2.183 0.640 0.866 0.706 0.353 CA 1.279 18 residues pruned to eliminate duplicates Z: 17 24.232 2.175 0.613 0.866 0.875 0.375 CA 1.444 17 residues pruned to eliminate duplicates Z: 13 17.699 2.096 0.901 0.739 0.833 0.333 CA 1.242 13 residues pruned to eliminate duplicates Z: 13 16.784 1.851 0.710 0.767 0.833 0.417 CA 1.450 13 residues pruned to eliminate duplicates Z: 29 19.944 2.047 0.552 0.802 0.821 0.250 CA 1.109 29 residues pruned to eliminate duplicates Z: 12 18.933 2.109 0.909 0.771 0.818 0.273 CA 1.364 12 residues pruned to eliminate duplicates Z: 8 10.249 1.952 0.450 0.667 0.857 0.714 N 1.368 8 residues pruned to eliminate duplicates Z: 8 7.796 1.955 0.543 0.446 0.857 0.571 CA 1.204 8 residues pruned to eliminate duplicates Z: 28 19.284 2.175 0.323 0.435 0.852 0.481 CA 1.619 28 residues pruned to eliminate duplicates Z: 27 19.052 2.107 0.451 0.409 0.885 0.615 CB 1.519 27 residues pruned to eliminate duplicates Z: 24 16.200 2.060 0.468 0.428 0.870 0.565 CA 1.384 24 residues pruned to eliminate duplicates Z: 30 19.524 2.111 0.368 0.427 0.897 0.517 CA 1.511 30 residues pruned to eliminate duplicates Z: 22 19.600 2.164 0.415 0.481 0.952 0.571 N 1.495 22 residues pruned to eliminate duplicates Z: 23 20.019 2.156 0.539 0.490 0.864 0.591 CA 1.504 23 residues pruned to eliminate duplicates Z: 27 16.260 2.185 0.267 0.369 0.846 0.500 CA 1.567 27 residues pruned to eliminate duplicates Z: 28 20.868 2.116 0.415 0.452 0.926 0.630 N 1.522 28 residues pruned to eliminate duplicates Z: 26 20.712 2.175 0.413 0.482 0.880 0.640 CB 1.560 26 residues pruned to eliminate duplicates Z: 19 13.670 2.139 0.317 0.429 0.833 0.611 CA 1.477 19 residues pruned to eliminate duplicates Z: 23 19.269 2.127 0.421 0.467 0.955 0.591 CA 1.473 23 residues pruned to eliminate duplicates Z: 28 19.447 2.145 0.320 0.428 0.926 0.556 CA 1.538 28 residues pruned to eliminate duplicates Z: 29 21.578 2.088 0.392 0.474 0.929 0.500 CA 1.551 29 residues pruned to eliminate duplicates Z: 24 22.870 2.111 0.678 0.482 0.913 0.565 CA 1.500 24 residues pruned to eliminate duplicates Z: 12 13.763 1.983 0.435 0.480 0.909 0.545 N 1.637 12 residues pruned to eliminate duplicates Z: 24 18.768 2.108 0.476 0.496 0.913 0.696 CA 1.383 24 residues pruned to eliminate duplicates Z: 21 17.770 2.257 0.438 0.467 0.800 0.700 CA 1.583 21 residues pruned to eliminate duplicates Z: 13 9.437 1.877 0.160 0.401 0.833 0.417 CB 1.666 13 residues pruned to eliminate duplicates Z: 20 17.590 2.227 0.471 0.509 0.842 0.737 CA 1.451 20 residues pruned to eliminate duplicates Z: 28 19.689 2.197 0.279 0.457 0.889 0.556 CA 1.586 28 residues pruned to eliminate duplicates Z: 30 17.920 2.092 0.353 0.353 0.897 0.414 CA 1.537 30 residues pruned to eliminate duplicates Z: 11 15.406 2.067 0.477 0.766 1.000 0.600 CA 1.261 11 residues pruned to eliminate duplicates Z: 11 14.362 2.071 0.477 0.792 1.000 0.700 CA 1.150 11 residues pruned to eliminate duplicates Z: 13 10.754 1.901 0.133 0.603 1.000 0.583 CA 1.307 13 residues pruned to eliminate duplicates Z: 12 10.023 1.979 0.247 0.694 0.818 0.455 CA 1.255 12 residues pruned to eliminate duplicates Z: 10 10.660 2.109 0.223 0.754 0.778 0.667 CA 1.412 10 residues pruned to eliminate duplicates Z: 12 14.864 2.052 0.331 0.699 1.000 0.636 N 1.368 11 residues pruned to eliminate duplicates Z: 11 10.572 1.993 0.280 0.808 0.800 0.500 CA 1.252 11 residues pruned to eliminate duplicates Z: 12 12.296 2.051 0.508 0.653 0.818 0.364 CA 1.271 12 residues pruned to eliminate duplicates Z: 15 11.405 1.870 0.399 0.549 0.929 0.571 CA 1.196 15 residues pruned to eliminate duplicates Z: 14 10.583 1.908 0.280 0.539 0.923 0.462 CA 1.252 14 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 30 B: 22 C: 29 D: 28 E: 29 F: 12 CC for partial structure against native data = 14.31 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.596, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.623, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.760, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.765, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.769, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.772, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.774, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.776, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1568 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 9.540 2.060 0.396 0.410 0.688 0.375 CA 1.325 B: 16 6.844 2.037 0.054 0.353 0.733 0.467 CB 1.316 C: 8 2.351 1.784 0.063 0.226 0.571 0.571 CB 1.131 D: 16 18.630 1.987 0.649 0.889 0.933 0.467 CA 1.132 E: 11 11.734 1.999 0.370 0.815 0.800 0.400 CA 1.288 F: 20 12.775 2.017 0.389 0.434 0.895 0.579 CB 1.252 G: 9 3.960 1.964 0.164 0.274 0.750 0.500 CB 1.056 9 residues pruned to eliminate duplicates H: 10 6.291 2.030 0.013 0.706 1.000 0.778 CA 0.846 I: 20 12.134 2.134 0.213 0.365 0.947 0.421 CA 1.312 13 residues pruned to eliminate duplicates J: 28 17.468 2.158 0.223 0.429 0.889 0.519 CB 1.542 20 residues pruned to eliminate duplicates K: 12 12.112 1.880 0.316 0.782 0.909 0.818 CA 1.266 L: 7 8.832 1.776 0.472 0.614 1.000 0.833 CA 1.238 M: 18 9.911 2.157 0.372 0.338 0.765 0.235 CA 1.268 18 residues pruned to eliminate duplicates N: 31 17.451 2.045 0.357 0.381 0.867 0.400 CB 1.504 31 residues pruned to eliminate duplicates O: 20 16.613 2.039 0.531 0.830 0.842 0.421 CA 1.090 11 residues pruned to eliminate duplicates P: 7 12.692 1.910 0.431 0.792 1.000 0.833 CA 1.467 7 residues pruned to eliminate duplicates Q: 23 13.276 2.048 0.354 0.876 0.909 0.864 CA 0.816 21 residues pruned to eliminate duplicates R: 20 7.224 1.858 -0.041 0.416 0.789 0.579 CB 1.286 9 residues pruned to eliminate duplicates S: 29 16.776 2.102 0.256 0.423 0.893 0.500 CB 1.458 28 residues pruned to eliminate duplicates T: 24 17.112 2.031 0.430 0.510 0.913 0.609 CA 1.333 24 residues pruned to eliminate duplicates U: 18 25.487 2.065 0.713 0.867 0.941 0.412 CA 1.358 18 residues pruned to eliminate duplicates V: 30 10.547 1.953 -0.004 0.430 0.828 0.552 CB 1.309 16 residues pruned to eliminate duplicates W: 14 13.621 2.082 0.523 0.883 0.923 0.692 CA 0.934 14 residues pruned to eliminate duplicates X: 11 11.579 1.987 0.269 0.825 0.900 0.900 CA 1.217 11 residues pruned to eliminate duplicates Y: 13 12.132 2.255 0.019 0.498 1.000 0.833 N 1.527 13 residues pruned to eliminate duplicates Z: 20 16.901 1.991 0.462 0.884 1.000 0.684 CA 0.962 20 residues pruned to eliminate duplicates Z: 16 14.506 2.002 0.270 0.909 0.933 0.800 CA 1.120 16 residues pruned to eliminate duplicates Z: 20 19.635 2.016 0.429 0.875 0.947 0.526 CA 1.201 20 residues pruned to eliminate duplicates Z: 20 12.283 2.003 0.246 0.483 0.895 0.474 CB 1.284 20 residues pruned to eliminate duplicates Z: 19 13.936 2.078 0.075 0.578 0.889 0.556 N 1.535 18 residues pruned to eliminate duplicates Z: 6 2.773 1.652 0.112 0.361 0.600 0.600 CA 1.307 Z: 7 6.025 1.674 -0.145 0.868 1.000 0.833 N 1.256 Z: 28 19.901 2.106 0.435 0.842 0.815 0.556 CA 1.159 27 residues pruned to eliminate duplicates Z: 11 7.243 1.766 0.231 0.460 0.900 0.500 CA 1.220 11 residues pruned to eliminate duplicates Z: 15 10.922 2.000 0.189 0.479 0.857 0.643 CB 1.464 12 residues pruned to eliminate duplicates Z: 6 3.850 1.803 -0.148 0.607 0.800 0.600 N 1.265 Z: 9 5.351 1.780 -0.095 0.481 1.000 0.500 CB 1.197 9 residues pruned to eliminate duplicates Z: 15 13.387 2.029 0.288 0.495 0.929 0.643 CB 1.482 15 residues pruned to eliminate duplicates Z: 11 6.386 1.621 0.065 0.541 0.900 0.500 N 1.249 16 residues pruned to eliminate duplicates Z: 26 22.773 2.023 0.579 0.885 1.000 0.600 CA 1.029 20 residues pruned to eliminate duplicates Z: 17 17.506 2.094 0.755 0.851 0.938 0.500 CB 0.940 18 residues pruned to eliminate duplicates Z: 12 13.049 2.085 0.550 0.769 0.909 0.273 CA 1.055 10 residues pruned to eliminate duplicates Z: 7 6.449 1.944 0.231 0.470 0.833 0.500 N 1.360 7 residues pruned to eliminate duplicates Z: 13 6.740 1.578 0.280 0.387 0.917 0.583 CB 1.185 Z: 11 10.843 2.005 0.394 0.741 0.800 0.400 N 1.236 11 residues pruned to eliminate duplicates Z: 15 15.196 1.989 0.605 0.867 0.857 0.357 CB 1.086 15 residues pruned to eliminate duplicates Z: 8 2.324 1.625 0.026 0.253 0.571 0.571 N 1.224 8 residues pruned to eliminate duplicates Z: 25 13.839 2.015 0.253 0.394 0.833 0.542 CB 1.501 27 residues pruned to eliminate duplicates Z: 22 13.557 2.079 0.615 0.843 0.905 0.571 CA 0.725 22 residues pruned to eliminate duplicates Z: 12 11.054 2.051 0.442 0.533 0.818 0.545 CA 1.334 12 residues pruned to eliminate duplicates Z: 14 13.634 1.683 0.672 0.843 0.846 0.615 CA 1.183 14 residues pruned to eliminate duplicates Z: 17 10.861 2.036 0.266 0.458 0.812 0.750 CA 1.352 19 residues pruned to eliminate duplicates Z: 6 3.820 1.766 0.256 0.370 0.800 0.400 CA 1.107 6 residues pruned to eliminate duplicates Z: 12 8.109 1.885 0.171 0.860 0.909 0.545 CA 0.895 12 residues pruned to eliminate duplicates Z: 6 4.643 1.228 0.684 0.711 1.000 1.000 CB 0.828 6 residues pruned to eliminate duplicates Z: 19 19.937 2.015 0.586 0.843 0.833 0.333 CA 1.314 19 residues pruned to eliminate duplicates Z: 11 13.949 2.136 0.619 0.904 1.000 0.700 CA 0.909 11 residues pruned to eliminate duplicates Z: 14 11.103 2.118 0.071 0.445 1.000 0.615 CA 1.437 14 residues pruned to eliminate duplicates Z: 6 6.690 1.926 -0.012 0.828 1.000 1.000 CA 1.184 Z: 15 11.940 2.063 0.253 0.498 0.929 0.714 CA 1.332 15 residues pruned to eliminate duplicates Z: 21 11.924 1.989 0.141 0.364 0.950 0.500 CB 1.430 21 residues pruned to eliminate duplicates Z: 20 13.377 2.164 0.153 0.430 0.842 0.579 CA 1.571 20 residues pruned to eliminate duplicates Z: 14 14.602 2.004 0.423 0.868 0.923 0.692 CA 1.125 14 residues pruned to eliminate duplicates Z: 27 14.054 1.976 0.249 0.434 0.885 0.654 CB 1.352 27 residues pruned to eliminate duplicates Z: 24 17.777 2.017 0.457 0.520 0.826 0.565 CB 1.498 25 residues pruned to eliminate duplicates Z: 19 15.504 2.039 0.216 0.837 0.889 0.444 CA 1.241 19 residues pruned to eliminate duplicates Z: 11 14.816 2.053 0.310 0.721 1.000 0.800 N 1.426 11 residues pruned to eliminate duplicates Z: 14 20.864 2.126 0.649 0.878 1.000 0.538 CA 1.198 16 residues pruned to eliminate duplicates Z: 27 15.253 2.011 0.610 0.871 0.731 0.346 CA 0.922 27 residues pruned to eliminate duplicates Z: 12 3.750 1.490 0.673 0.179 0.727 0.364 CB 0.919 Z: 9 10.759 1.965 0.496 0.704 0.875 0.750 CA 1.228 9 residues pruned to eliminate duplicates Z: 10 8.387 1.797 0.363 0.653 0.778 0.667 CB 1.273 8 residues pruned to eliminate duplicates Z: 9 5.592 1.674 0.112 0.770 0.750 0.625 CA 1.116 9 residues pruned to eliminate duplicates Z: 8 3.647 1.902 0.373 0.842 0.857 0.714 CA 0.459 7 residues pruned to eliminate duplicates Z: 15 14.599 1.957 0.641 0.875 0.786 0.500 CA 1.124 13 residues pruned to eliminate duplicates Z: 14 16.524 2.024 0.471 0.849 0.923 0.615 CB 1.237 14 residues pruned to eliminate duplicates Z: 31 14.332 2.056 0.139 0.372 0.867 0.433 CB 1.479 31 residues pruned to eliminate duplicates Z: 22 19.145 1.946 0.689 0.743 0.857 0.429 CB 1.193 22 residues pruned to eliminate duplicates Z: 24 16.101 2.136 0.249 0.435 0.913 0.609 N 1.474 24 residues pruned to eliminate duplicates 6 1.800 1.465 0.479 0.299 0.800 0.600 CB 0.581 ? Z: 6 2.406 1.741 -0.242 0.349 0.800 0.400 N 1.200 6 residues pruned to eliminate duplicates 8 1.819 1.703 -0.200 0.118 0.714 0.286 CA 1.143 ? Z: 6 4.292 1.910 0.680 0.386 0.800 0.600 CA 0.844 5 residues pruned to eliminate duplicates Z: 8 7.671 1.933 0.435 0.653 0.857 0.857 CA 1.058 8 residues pruned to eliminate duplicates Z: 22 15.301 2.003 0.449 0.504 0.952 0.571 CA 1.203 22 residues pruned to eliminate duplicates Z: 13 9.733 1.829 0.681 0.833 1.000 0.917 CA 0.685 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 10.373 1.881 0.202 0.461 0.923 0.692 CA 1.434 14 residues pruned to eliminate duplicates 6 0.872 1.074 0.527 0.246 0.600 0.600 C 0.531 ? Z: 6 2.437 1.379 0.769 0.141 0.800 0.600 CB 0.871 6 residues pruned to eliminate duplicates Z: 22 12.918 2.141 0.266 0.387 0.952 0.333 CA 1.231 22 residues pruned to eliminate duplicates Z: 9 4.390 1.907 0.326 0.122 0.750 0.125 CA 1.315 8 residues pruned to eliminate duplicates 6 1.707 1.865 0.104 0.154 0.800 0.000 CA 0.709 ? Z: 6 3.928 1.980 0.168 0.347 0.800 0.000 CA 1.121 6 residues pruned to eliminate duplicates Z: 22 11.049 2.032 0.235 0.298 0.952 0.333 CA 1.264 22 residues pruned to eliminate duplicates Z: 17 11.189 2.262 0.247 0.286 0.875 0.250 CA 1.443 18 residues pruned to eliminate duplicates Z: 6 3.735 1.731 0.310 0.347 0.800 0.600 CA 1.087 Z: 6 2.243 1.605 -0.121 0.360 1.000 0.600 N 0.827 Z: 10 7.238 1.733 0.182 0.614 0.889 0.556 CA 1.190 10 residues pruned to eliminate duplicates Z: 16 11.569 2.037 0.322 0.469 0.867 0.467 CA 1.320 16 residues pruned to eliminate duplicates Z: 20 11.345 2.198 0.300 0.352 0.789 0.474 CA 1.353 20 residues pruned to eliminate duplicates Z: 18 11.467 2.012 0.310 0.480 0.824 0.647 CA 1.307 30 residues pruned to eliminate duplicates Z: 7 10.231 1.643 0.449 0.840 1.000 0.833 CB 1.309 6 residues pruned to eliminate duplicates Z: 7 10.601 1.733 0.356 0.808 1.000 0.667 CB 1.407 7 residues pruned to eliminate duplicates Z: 11 12.403 2.233 0.387 0.823 1.000 0.800 CA 0.957 12 residues pruned to eliminate duplicates Z: 11 11.139 2.183 0.373 0.759 1.000 0.500 CA 0.933 11 residues pruned to eliminate duplicates Z: 11 13.528 2.254 0.469 0.805 1.000 0.200 CA 0.989 11 residues pruned to eliminate duplicates Z: 13 14.369 2.222 0.554 0.794 1.000 0.417 CA 0.929 13 residues pruned to eliminate duplicates Z: 30 22.945 2.109 0.552 0.784 1.000 0.517 CA 1.014 30 residues pruned to eliminate duplicates Z: 29 16.732 2.090 0.391 0.775 0.893 0.643 CA 0.955 29 residues pruned to eliminate duplicates Z: 30 21.251 2.097 0.584 0.792 0.862 0.448 CA 1.066 30 residues pruned to eliminate duplicates Z: 6 5.538 2.321 0.420 0.852 1.000 0.200 CA 0.556 6 residues pruned to eliminate duplicates Z: 28 20.266 2.117 0.508 0.864 1.000 0.444 CA 0.896 28 residues pruned to eliminate duplicates Z: 22 16.820 2.048 0.471 0.796 0.952 0.619 CA 0.987 22 residues pruned to eliminate duplicates Z: 26 25.777 2.057 0.793 0.856 1.000 0.800 CA 1.031 25 residues pruned to eliminate duplicates Z: 23 18.090 2.133 0.402 0.847 0.955 0.545 CA 1.003 23 residues pruned to eliminate duplicates Z: 29 20.063 2.141 0.431 0.818 0.929 0.536 CA 1.011 29 residues pruned to eliminate duplicates Z: 27 21.349 2.020 0.578 0.800 0.962 0.577 CA 1.051 27 residues pruned to eliminate duplicates Z: 16 20.394 2.133 0.615 0.793 1.000 0.667 CA 1.182 16 residues pruned to eliminate duplicates Z: 19 15.849 1.987 0.601 0.753 0.889 0.444 CB 1.055 19 residues pruned to eliminate duplicates Z: 30 23.691 2.104 0.624 0.799 0.897 0.414 CA 1.105 30 residues pruned to eliminate duplicates Z: 15 14.632 2.067 0.625 0.839 0.857 0.357 CB 1.014 15 residues pruned to eliminate duplicates Z: 16 17.690 2.006 0.535 0.746 1.000 0.533 CA 1.191 16 residues pruned to eliminate duplicates Z: 16 18.039 2.047 0.571 0.725 0.933 0.533 CA 1.267 16 residues pruned to eliminate duplicates Z: 17 21.328 1.999 0.736 0.750 1.000 0.500 CB 1.229 17 residues pruned to eliminate duplicates Z: 29 24.531 2.153 0.640 0.800 0.857 0.500 CA 1.178 30 residues pruned to eliminate duplicates Z: 14 16.108 2.037 0.625 0.867 0.846 0.462 CA 1.168 14 residues pruned to eliminate duplicates Z: 19 17.856 1.985 0.495 0.777 0.944 0.722 CB 1.176 19 residues pruned to eliminate duplicates Z: 16 17.523 1.981 0.632 0.724 1.000 0.533 CB 1.143 16 residues pruned to eliminate duplicates Z: 17 18.739 2.036 0.684 0.736 0.938 0.500 CA 1.179 16 residues pruned to eliminate duplicates Z: 16 17.191 1.974 0.745 0.739 0.867 0.533 CB 1.200 16 residues pruned to eliminate duplicates Z: 26 21.602 2.173 0.543 0.845 0.880 0.560 CA 1.089 26 residues pruned to eliminate duplicates Z: 28 21.423 2.099 0.621 0.863 0.889 0.370 CA 1.000 28 residues pruned to eliminate duplicates Z: 29 21.527 2.094 0.559 0.808 0.893 0.500 CA 1.067 29 residues pruned to eliminate duplicates Z: 15 5.193 1.928 0.264 0.606 0.857 0.500 CA 0.600 15 residues pruned to eliminate duplicates Z: 29 21.965 2.092 0.523 0.842 0.964 0.464 CA 1.007 29 residues pruned to eliminate duplicates Z: 12 10.079 2.141 0.617 0.743 1.000 0.273 CA 0.706 12 residues pruned to eliminate duplicates Z: 29 23.421 2.089 0.727 0.831 0.857 0.464 CA 1.075 29 residues pruned to eliminate duplicates Z: 20 17.014 1.991 0.825 0.811 0.895 0.526 CA 0.916 20 residues pruned to eliminate duplicates Z: 15 15.177 2.112 0.787 0.829 1.000 0.357 CA 0.809 15 residues pruned to eliminate duplicates Z: 27 20.236 2.117 0.690 0.846 0.808 0.385 CA 1.020 27 residues pruned to eliminate duplicates Z: 21 20.633 2.113 0.738 0.868 0.850 0.550 CA 1.081 21 residues pruned to eliminate duplicates Z: 19 25.879 2.157 0.681 0.862 0.889 0.389 CA 1.390 20 residues pruned to eliminate duplicates Z: 19 22.005 2.114 0.574 0.864 0.889 0.389 CA 1.285 19 residues pruned to eliminate duplicates Z: 18 23.636 2.164 0.691 0.855 0.824 0.529 CA 1.404 18 residues pruned to eliminate duplicates Z: 18 23.148 2.176 0.670 0.882 0.882 0.471 CA 1.267 18 residues pruned to eliminate duplicates Z: 28 21.026 2.166 0.485 0.829 0.889 0.333 CA 1.065 28 residues pruned to eliminate duplicates Z: 14 16.890 2.121 0.499 0.842 0.846 0.385 CA 1.298 14 residues pruned to eliminate duplicates Z: 27 22.231 2.174 0.753 0.882 0.808 0.385 CA 1.024 27 residues pruned to eliminate duplicates Z: 22 18.123 2.104 0.655 0.861 0.762 0.429 CA 1.095 22 residues pruned to eliminate duplicates Z: 14 14.790 2.166 0.550 0.817 0.692 0.231 CA 1.339 14 residues pruned to eliminate duplicates Z: 21 20.049 2.176 0.438 0.859 0.950 0.300 CA 1.110 21 residues pruned to eliminate duplicates Z: 19 14.032 2.080 0.652 0.629 0.833 0.278 CA 1.024 19 residues pruned to eliminate duplicates Z: 23 17.644 2.095 0.682 0.778 0.727 0.273 CA 1.148 23 residues pruned to eliminate duplicates Z: 22 18.619 2.081 0.507 0.804 0.762 0.238 CA 1.304 22 residues pruned to eliminate duplicates Z: 19 16.497 2.017 0.652 0.777 0.833 0.278 CA 1.097 19 residues pruned to eliminate duplicates Z: 29 19.388 2.170 0.348 0.417 0.929 0.536 CA 1.471 29 residues pruned to eliminate duplicates Z: 7 8.411 1.992 0.462 0.427 1.000 0.500 CB 1.272 7 residues pruned to eliminate duplicates Z: 29 19.622 2.112 0.479 0.432 0.857 0.607 CB 1.485 29 residues pruned to eliminate duplicates Z: 23 15.453 2.129 0.431 0.410 0.955 0.455 CA 1.246 23 residues pruned to eliminate duplicates Z: 7 3.736 1.627 0.280 0.210 0.833 0.167 CA 1.237 7 residues pruned to eliminate duplicates Z: 29 18.831 2.130 0.375 0.415 0.893 0.393 CB 1.487 29 residues pruned to eliminate duplicates Z: 15 12.620 2.155 0.199 0.485 0.929 0.571 N 1.427 15 residues pruned to eliminate duplicates Z: 22 17.242 2.159 0.362 0.491 0.952 0.571 CA 1.357 22 residues pruned to eliminate duplicates Z: 30 15.155 2.073 0.235 0.389 0.828 0.517 CB 1.494 30 residues pruned to eliminate duplicates Z: 20 15.845 2.246 0.286 0.371 0.842 0.579 CA 1.715 20 residues pruned to eliminate duplicates Z: 29 16.168 2.096 0.320 0.450 0.857 0.536 CB 1.356 29 residues pruned to eliminate duplicates Z: 13 8.461 1.939 0.197 0.366 0.750 0.417 CA 1.621 13 residues pruned to eliminate duplicates Z: 22 16.271 2.151 0.245 0.450 0.857 0.476 N 1.630 22 residues pruned to eliminate duplicates Z: 20 14.193 2.237 0.168 0.442 0.789 0.474 CA 1.675 20 residues pruned to eliminate duplicates Z: 22 14.601 2.059 0.212 0.502 0.857 0.524 N 1.486 22 residues pruned to eliminate duplicates Z: 19 15.576 2.259 0.117 0.501 0.889 0.611 N 1.636 19 residues pruned to eliminate duplicates Z: 20 11.127 2.231 0.088 0.389 0.737 0.421 N 1.605 20 residues pruned to eliminate duplicates Z: 6 2.954 2.147 -0.041 0.103 0.600 0.000 CA 1.774 6 residues pruned to eliminate duplicates Z: 11 6.755 1.943 0.093 0.373 0.800 0.100 N 1.441 11 residues pruned to eliminate duplicates Z: 9 4.082 1.692 0.202 0.214 0.875 0.375 CB 1.136 9 residues pruned to eliminate duplicates Z: 13 12.840 1.962 0.399 0.586 0.917 0.417 CA 1.356 12 residues pruned to eliminate duplicates Z: 11 11.505 2.036 0.254 0.782 0.900 0.600 CA 1.235 12 residues pruned to eliminate duplicates Z: 12 14.677 1.952 0.517 0.739 1.000 0.364 CA 1.207 12 residues pruned to eliminate duplicates Z: 11 13.481 2.009 0.380 0.749 1.000 0.600 CA 1.231 11 residues pruned to eliminate duplicates Z: 13 9.396 1.898 0.439 0.567 0.833 0.417 CA 1.118 13 residues pruned to eliminate duplicates Z: 13 10.176 1.873 0.349 0.572 0.833 0.417 CA 1.302 13 residues pruned to eliminate duplicates Z: 15 11.320 1.813 0.373 0.569 1.000 0.643 CA 1.137 14 residues pruned to eliminate duplicates Z: 11 14.230 2.021 0.398 0.752 1.000 0.500 CA 1.272 13 residues pruned to eliminate duplicates Z: 10 11.676 2.096 0.337 0.750 0.889 0.333 CA 1.250 10 residues pruned to eliminate duplicates Z: 11 10.104 2.028 0.360 0.745 0.800 0.700 CA 1.162 11 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 30 B: 22 C: 30 D: 27 E: 29 F: 11 CC for partial structure against native data = 14.46 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.599, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.623, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.733, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.752, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.760, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.765, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.769, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.772, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.774, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.776, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1529 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 192 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 10.745 2.104 0.205 0.374 0.818 0.409 CA 1.263 B: 21 9.891 1.930 0.181 0.371 0.750 0.500 CB 1.484 C: 20 22.812 2.061 0.474 0.866 0.895 0.421 CA 1.410 D: 9 11.599 2.200 0.486 0.882 0.750 0.625 CB 1.210 E: 7 5.504 2.088 0.096 0.488 0.833 0.667 CB 1.193 F: 11 11.373 1.981 0.482 0.776 0.700 0.600 CB 1.371 11 residues pruned to eliminate duplicates G: 10 10.676 2.001 0.370 0.796 0.889 0.778 CA 1.126 H: 12 8.492 2.157 0.115 0.355 0.818 0.273 CB 1.523 12 residues pruned to eliminate duplicates I: 21 10.632 2.065 0.064 0.432 0.750 0.550 CA 1.549 J: 21 9.306 2.110 0.266 0.386 0.700 0.300 CA 1.256 21 residues pruned to eliminate duplicates K: 18 13.682 2.118 0.300 0.444 0.941 0.706 N 1.357 21 residues pruned to eliminate duplicates L: 21 14.955 1.948 0.525 0.791 0.750 0.400 CB 1.162 21 residues pruned to eliminate duplicates M: 13 16.272 2.017 0.462 0.823 0.833 0.333 CB 1.445 13 residues pruned to eliminate duplicates N: 23 17.345 2.142 0.311 0.486 0.955 0.636 CA 1.398 18 residues pruned to eliminate duplicates O: 11 8.905 2.010 0.169 0.829 0.900 0.900 CA 1.003 P: 17 21.568 2.155 0.429 0.890 0.875 0.562 CA 1.440 17 residues pruned to eliminate duplicates Q: 14 7.402 1.782 0.056 0.512 0.923 0.615 CB 1.168 14 residues pruned to eliminate duplicates R: 6 3.536 1.674 0.290 0.443 0.800 0.600 N 0.970 S: 28 25.456 2.092 0.678 0.867 0.889 0.444 CA 1.148 20 residues pruned to eliminate duplicates T: 21 20.516 2.117 0.606 0.888 0.900 0.500 CB 1.080 17 residues pruned to eliminate duplicates U: 16 18.580 2.070 0.732 0.888 0.867 0.533 CA 1.112 12 residues pruned to eliminate duplicates V: 6 5.612 1.671 0.352 0.794 0.800 0.600 CA 1.074 6 residues pruned to eliminate duplicates W: 16 12.359 2.058 0.460 0.890 0.933 0.733 CB 0.819 16 residues pruned to eliminate duplicates X: 32 20.216 1.985 0.291 0.530 0.935 0.645 CB 1.471 17 residues pruned to eliminate duplicates Y: 8 8.133 1.852 0.496 0.685 0.857 0.571 N 1.093 Z: 13 8.715 1.989 0.204 0.576 0.750 0.500 CA 1.302 11 residues pruned to eliminate duplicates Z: 6 6.936 1.994 0.078 0.785 1.000 0.800 CA 1.122 6 residues pruned to eliminate duplicates Z: 25 15.996 1.957 0.325 0.904 0.875 0.625 CB 1.025 25 residues pruned to eliminate duplicates Z: 16 13.132 1.945 0.280 0.572 0.800 0.667 CB 1.589 15 residues pruned to eliminate duplicates Z: 8 4.513 1.385 0.905 0.335 0.714 0.714 C 1.084 Z: 7 3.636 1.504 -0.013 0.669 0.833 0.667 CB 1.026 7 residues pruned to eliminate duplicates Z: 15 16.399 1.969 0.491 0.863 0.857 0.357 CB 1.277 15 residues pruned to eliminate duplicates Z: 12 11.427 1.818 0.303 0.805 0.909 0.818 CA 1.227 12 residues pruned to eliminate duplicates Z: 14 17.402 2.022 0.659 0.913 0.846 0.615 CA 1.204 13 residues pruned to eliminate duplicates Z: 7 8.560 2.117 0.452 0.521 0.833 0.500 CA 1.336 7 residues pruned to eliminate duplicates Z: 29 15.418 2.045 0.325 0.417 0.893 0.571 CB 1.314 24 residues pruned to eliminate duplicates Z: 10 8.046 1.937 0.051 0.610 0.889 0.778 N 1.336 10 residues pruned to eliminate duplicates Z: 9 7.122 1.960 0.205 0.493 0.875 0.750 CA 1.227 9 residues pruned to eliminate duplicates Z: 23 23.938 2.165 0.788 0.870 0.864 0.455 CA 1.114 23 residues pruned to eliminate duplicates Z: 15 19.983 2.105 0.724 0.873 0.786 0.357 CB 1.364 15 residues pruned to eliminate duplicates Z: 26 16.397 2.036 0.317 0.464 0.840 0.560 CB 1.512 15 residues pruned to eliminate duplicates Z: 12 10.194 1.880 0.283 0.624 0.909 0.545 CB 1.248 12 residues pruned to eliminate duplicates Z: 13 17.223 2.126 0.428 0.844 1.000 0.667 CA 1.219 13 residues pruned to eliminate duplicates Z: 14 11.394 1.827 0.474 0.391 0.846 0.385 CB 1.557 14 residues pruned to eliminate duplicates Z: 17 18.500 2.097 0.319 0.872 0.938 0.625 CA 1.299 17 residues pruned to eliminate duplicates Z: 13 17.398 2.014 0.758 0.862 1.000 0.417 CA 1.041 13 residues pruned to eliminate duplicates Z: 29 17.980 2.076 0.413 0.469 0.857 0.536 CB 1.395 31 residues pruned to eliminate duplicates Z: 13 10.133 2.024 -0.009 0.707 0.917 0.667 CA 1.319 13 residues pruned to eliminate duplicates Z: 22 11.824 2.118 0.107 0.367 0.857 0.476 N 1.480 22 residues pruned to eliminate duplicates Z: 29 13.827 2.052 0.297 0.327 0.893 0.464 CA 1.329 29 residues pruned to eliminate duplicates Z: 18 17.393 2.061 0.332 0.886 1.000 0.706 CA 1.109 18 residues pruned to eliminate duplicates Z: 29 18.721 2.083 0.296 0.469 0.964 0.536 CB 1.402 29 residues pruned to eliminate duplicates Z: 33 18.218 1.973 0.433 0.764 0.844 0.500 CA 1.068 33 residues pruned to eliminate duplicates Z: 27 19.091 2.151 0.392 0.851 0.923 0.615 CA 1.003 27 residues pruned to eliminate duplicates Z: 18 18.471 2.089 0.403 0.828 0.824 0.529 CA 1.397 18 residues pruned to eliminate duplicates Z: 6 4.893 1.888 -0.008 0.631 0.800 0.600 N 1.292 Z: 9 11.717 2.005 0.657 0.606 1.000 1.000 CB 1.128 9 residues pruned to eliminate duplicates Z: 20 9.454 2.000 -0.002 0.422 0.842 0.579 CB 1.400 20 residues pruned to eliminate duplicates Z: 6 5.190 2.092 0.143 0.843 1.000 0.800 CA 0.723 6 residues pruned to eliminate duplicates Z: 9 3.601 1.618 0.042 0.335 0.875 0.500 CB 1.033 9 residues pruned to eliminate duplicates Z: 11 9.589 2.000 0.306 0.692 0.800 0.400 N 1.218 11 residues pruned to eliminate duplicates Z: 11 9.315 2.189 0.239 0.761 0.900 0.400 CA 0.956 11 residues pruned to eliminate duplicates Z: 21 20.830 1.992 0.313 0.859 0.950 0.500 CB 1.379 21 residues pruned to eliminate duplicates Z: 6 6.933 1.953 0.417 0.695 0.800 0.800 CB 1.172 Z: 8 9.095 1.718 0.295 0.712 1.000 0.714 N 1.274 6 residues pruned to eliminate duplicates Z: 11 9.073 1.914 0.078 0.788 0.900 0.900 CA 1.200 11 residues pruned to eliminate duplicates Z: 9 6.537 1.726 0.127 0.854 1.000 0.750 CA 0.877 9 residues pruned to eliminate duplicates Z: 6 4.170 1.685 0.329 0.354 1.000 0.600 CB 0.975 6 residues pruned to eliminate duplicates Z: 16 20.256 2.154 0.561 0.823 0.933 0.400 CB 1.260 16 residues pruned to eliminate duplicates Z: 8 6.665 1.813 0.216 0.631 0.857 0.714 N 1.179 8 residues pruned to eliminate duplicates Z: 9 7.400 1.708 0.422 0.813 0.750 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 12 7.911 1.979 0.201 0.471 0.818 0.545 CB 1.264 12 residues pruned to eliminate duplicates Z: 19 14.180 2.091 0.617 0.850 0.667 0.389 CA 1.098 19 residues pruned to eliminate duplicates Z: 16 9.846 2.002 0.138 0.429 0.867 0.600 CB 1.387 16 residues pruned to eliminate duplicates Z: 29 18.304 2.016 0.295 0.882 0.964 0.643 CA 0.994 28 residues pruned to eliminate duplicates Z: 16 19.299 2.122 0.596 0.864 0.933 0.467 CB 1.156 16 residues pruned to eliminate duplicates Z: 24 20.006 1.996 0.404 0.856 0.957 0.609 CA 1.148 24 residues pruned to eliminate duplicates Z: 11 10.455 1.848 0.522 0.573 0.800 0.600 CB 1.369 11 residues pruned to eliminate duplicates Z: 18 11.940 2.119 0.018 0.463 0.941 0.588 CA 1.482 18 residues pruned to eliminate duplicates Z: 7 6.129 1.707 0.241 0.509 0.833 0.500 CB 1.405 Z: 10 5.261 1.662 0.234 0.407 0.778 0.667 CA 1.212 12 residues pruned to eliminate duplicates Z: 10 8.003 1.873 0.366 0.666 0.889 0.667 CB 1.006 10 residues pruned to eliminate duplicates Z: 6 9.541 1.930 0.212 0.787 1.000 1.000 CA 1.417 Z: 6 3.950 1.731 -0.190 0.450 1.000 0.600 CB 1.326 5 residues pruned to eliminate duplicates Z: 13 9.812 2.138 0.227 0.354 0.833 0.250 CA 1.518 13 residues pruned to eliminate duplicates Z: 7 6.092 2.108 0.264 0.889 1.000 0.833 CA 0.672 7 residues pruned to eliminate duplicates Z: 27 25.951 2.163 0.522 0.880 0.885 0.577 CA 1.266 27 residues pruned to eliminate duplicates Z: 7 4.579 1.730 0.147 0.467 0.833 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 4.504 1.725 0.204 0.505 0.800 0.600 CA 1.206 6 residues pruned to eliminate duplicates Z: 15 11.711 2.051 0.094 0.897 0.786 0.571 CB 1.271 15 residues pruned to eliminate duplicates Z: 10 12.581 1.781 0.529 0.738 0.889 0.667 CA 1.399 10 residues pruned to eliminate duplicates Z: 13 11.467 2.095 0.425 0.899 1.000 0.667 CA 0.792 13 residues pruned to eliminate duplicates Z: 13 9.696 2.047 0.470 0.742 0.667 0.250 CB 1.123 13 residues pruned to eliminate duplicates Z: 7 3.243 1.621 0.476 0.240 0.667 0.500 CA 1.122 7 residues pruned to eliminate duplicates Z: 14 8.470 2.047 -0.084 0.387 1.000 0.385 CB 1.413 14 residues pruned to eliminate duplicates Z: 16 10.279 1.916 0.270 0.484 0.933 0.667 CB 1.188 16 residues pruned to eliminate duplicates Z: 12 14.401 2.078 0.156 0.736 1.000 0.636 N 1.462 14 residues pruned to eliminate duplicates Z: 16 9.545 1.985 0.185 0.563 0.867 0.533 CA 1.138 16 residues pruned to eliminate duplicates Z: 8 4.606 1.548 -0.030 0.553 1.000 0.714 N 1.101 Z: 22 17.024 2.150 0.469 0.836 1.000 0.667 CA 0.881 22 residues pruned to eliminate duplicates Z: 9 5.387 1.821 0.318 0.669 0.875 0.750 CA 0.776 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.093 1.889 0.214 0.561 0.833 0.500 N 1.429 7 residues pruned to eliminate duplicates Z: 13 9.731 1.889 0.235 0.597 0.833 0.583 N 1.316 13 residues pruned to eliminate duplicates Z: 13 11.072 1.898 0.254 0.586 0.833 0.667 CB 1.484 13 residues pruned to eliminate duplicates Z: 32 14.699 2.037 0.239 0.423 0.774 0.516 CA 1.463 23 residues pruned to eliminate duplicates Z: 6 3.938 1.782 -0.036 0.436 1.000 0.800 CA 1.095 6 residues pruned to eliminate duplicates Z: 18 10.861 1.939 0.212 0.339 0.941 0.529 CB 1.419 18 residues pruned to eliminate duplicates Z: 17 11.651 2.133 0.190 0.402 0.875 0.438 CB 1.454 17 residues pruned to eliminate duplicates Z: 24 11.777 2.079 0.100 0.403 0.826 0.435 CB 1.439 24 residues pruned to eliminate duplicates Z: 13 9.179 2.127 0.124 0.408 0.917 0.583 CB 1.331 13 residues pruned to eliminate duplicates Z: 32 16.289 1.919 0.249 0.429 0.903 0.581 CA 1.454 32 residues pruned to eliminate duplicates Z: 18 12.228 2.144 0.050 0.459 0.824 0.529 CA 1.669 18 residues pruned to eliminate duplicates Z: 28 17.704 2.094 0.265 0.521 0.815 0.556 CB 1.547 33 residues pruned to eliminate duplicates 6 1.538 1.624 -0.090 0.186 0.600 0.400 CA 1.131 ? Z: 7 3.069 2.019 0.130 0.209 0.833 0.167 CA 0.930 7 residues pruned to eliminate duplicates Z: 20 13.173 2.056 0.412 0.301 0.947 0.474 CA 1.371 20 residues pruned to eliminate duplicates Z: 22 11.432 2.141 0.111 0.401 0.857 0.429 CA 1.357 22 residues pruned to eliminate duplicates Z: 28 12.162 1.909 0.352 0.336 0.852 0.407 CA 1.272 23 residues pruned to eliminate duplicates Z: 6 2.699 2.039 0.298 0.292 0.800 0.200 CA 0.720 6 residues pruned to eliminate duplicates Z: 22 12.227 2.091 0.215 0.368 0.952 0.381 CA 1.269 22 residues pruned to eliminate duplicates Z: 23 12.557 2.104 0.268 0.384 0.864 0.318 CA 1.314 28 residues pruned to eliminate duplicates Z: 10 6.388 1.893 0.024 0.597 0.778 0.556 N 1.287 10 residues pruned to eliminate duplicates Z: 10 13.812 2.157 0.267 0.688 0.889 0.778 CA 1.595 10 residues pruned to eliminate duplicates Z: 20 11.403 2.135 0.332 0.410 0.789 0.368 CA 1.280 20 residues pruned to eliminate duplicates Z: 15 16.022 2.167 0.446 0.498 0.929 0.714 CA 1.475 15 residues pruned to eliminate duplicates Z: 7 10.552 1.702 0.323 0.854 1.000 1.000 CA 1.413 6 residues pruned to eliminate duplicates Z: 6 8.354 1.726 0.226 0.811 1.000 0.800 N 1.346 6 residues pruned to eliminate duplicates Z: 10 11.136 1.817 0.553 0.676 0.889 0.222 CA 1.259 10 residues pruned to eliminate duplicates Z: 6 7.424 2.049 0.763 0.531 0.600 0.400 CA 1.486 6 residues pruned to eliminate duplicates Z: 27 16.497 2.095 0.405 0.817 0.962 0.500 CA 0.868 27 residues pruned to eliminate duplicates Z: 10 7.815 2.123 0.280 0.674 1.000 0.444 CA 0.816 10 residues pruned to eliminate duplicates Z: 15 11.481 2.073 0.561 0.703 0.786 0.214 CA 1.003 15 residues pruned to eliminate duplicates Z: 28 15.778 2.095 0.382 0.778 0.852 0.481 CA 0.963 28 residues pruned to eliminate duplicates Z: 6 8.000 2.292 0.707 0.877 1.000 0.600 CA 0.664 6 residues pruned to eliminate duplicates Z: 27 15.140 2.054 0.366 0.757 0.885 0.346 CA 0.952 27 residues pruned to eliminate duplicates Z: 7 8.640 2.141 0.783 0.851 1.000 0.500 CA 0.684 7 residues pruned to eliminate duplicates Z: 32 17.263 1.998 0.273 0.726 0.903 0.484 CA 1.101 32 residues pruned to eliminate duplicates Z: 24 19.247 2.090 0.609 0.829 1.000 0.565 CA 0.898 24 residues pruned to eliminate duplicates Z: 30 20.482 2.164 0.319 0.778 0.931 0.483 CA 1.120 30 residues pruned to eliminate duplicates Z: 25 23.307 2.117 0.629 0.829 1.000 0.458 CA 1.038 23 residues pruned to eliminate duplicates Z: 15 21.715 2.058 0.683 0.896 1.000 0.643 CA 1.199 17 residues pruned to eliminate duplicates Z: 22 20.982 2.033 0.731 0.891 0.857 0.667 CA 1.091 22 residues pruned to eliminate duplicates Z: 18 19.641 2.088 0.633 0.808 0.941 0.647 CA 1.135 18 residues pruned to eliminate duplicates Z: 30 22.446 2.122 0.508 0.788 0.862 0.448 CA 1.173 28 residues pruned to eliminate duplicates Z: 13 12.926 2.036 0.526 0.835 0.750 0.417 CA 1.200 13 residues pruned to eliminate duplicates Z: 16 17.263 2.051 0.636 0.734 0.867 0.533 CA 1.242 16 residues pruned to eliminate duplicates Z: 31 24.904 2.054 0.589 0.780 0.933 0.467 CA 1.166 31 residues pruned to eliminate duplicates Z: 26 26.316 2.079 0.762 0.779 1.000 0.600 CA 1.123 25 residues pruned to eliminate duplicates Z: 22 23.156 2.048 0.884 0.912 0.857 0.619 CA 1.082 22 residues pruned to eliminate duplicates Z: 27 24.050 2.051 0.752 0.788 0.923 0.423 CA 1.103 27 residues pruned to eliminate duplicates Z: 14 16.773 2.062 0.736 0.889 0.923 0.615 CA 1.014 14 residues pruned to eliminate duplicates Z: 17 19.004 2.042 0.500 0.701 1.000 0.562 CA 1.291 17 residues pruned to eliminate duplicates Z: 28 18.284 2.053 0.634 0.768 0.852 0.370 CA 0.971 28 residues pruned to eliminate duplicates Z: 26 25.761 2.118 0.750 0.776 0.960 0.440 CA 1.134 26 residues pruned to eliminate duplicates Z: 30 26.517 2.156 0.652 0.764 0.862 0.483 CA 1.269 30 residues pruned to eliminate duplicates Z: 7 4.893 1.670 0.864 0.308 0.667 0.500 CB 1.192 7 residues pruned to eliminate duplicates Z: 26 29.821 2.090 0.744 0.866 0.960 0.560 CA 1.248 29 residues pruned to eliminate duplicates Z: 28 28.853 2.106 0.601 0.877 1.000 0.481 CA 1.195 26 residues pruned to eliminate duplicates Z: 24 21.884 2.030 0.573 0.889 1.000 0.696 CA 1.029 24 residues pruned to eliminate duplicates Z: 28 25.954 2.169 0.588 0.798 0.963 0.593 CA 1.160 28 residues pruned to eliminate duplicates Z: 27 22.616 2.123 0.542 0.874 0.885 0.462 CA 1.115 27 residues pruned to eliminate duplicates Z: 27 23.093 2.063 0.629 0.862 0.962 0.654 CA 1.029 27 residues pruned to eliminate duplicates Z: 28 26.786 2.145 0.557 0.826 0.963 0.556 CA 1.208 29 residues pruned to eliminate duplicates Z: 26 24.582 2.179 0.718 0.885 0.920 0.440 CA 1.030 26 residues pruned to eliminate duplicates Z: 22 23.099 2.208 0.813 0.858 0.810 0.381 CA 1.146 22 residues pruned to eliminate duplicates Z: 28 25.473 2.163 0.607 0.814 0.963 0.333 CA 1.114 28 residues pruned to eliminate duplicates Z: 26 23.080 2.178 0.604 0.896 0.840 0.600 CA 1.126 26 residues pruned to eliminate duplicates Z: 28 25.803 2.156 0.551 0.833 0.963 0.593 CA 1.156 28 residues pruned to eliminate duplicates Z: 27 24.130 2.138 0.592 0.830 0.923 0.538 CA 1.133 27 residues pruned to eliminate duplicates Z: 23 18.982 2.058 0.609 0.865 0.818 0.500 CA 1.095 23 residues pruned to eliminate duplicates Z: 15 23.714 2.060 0.756 0.791 0.929 0.571 CB 1.462 15 residues pruned to eliminate duplicates Z: 22 27.926 2.207 0.787 0.862 0.905 0.476 CA 1.254 22 residues pruned to eliminate duplicates Z: 18 26.756 2.211 0.536 0.846 0.941 0.353 CA 1.508 18 residues pruned to eliminate duplicates Z: 18 18.842 2.079 0.736 0.788 0.706 0.294 CB 1.393 18 residues pruned to eliminate duplicates Z: 22 26.875 2.081 0.839 0.871 0.857 0.286 CA 1.303 22 residues pruned to eliminate duplicates Z: 21 22.902 2.027 0.833 0.835 0.750 0.350 CB 1.376 21 residues pruned to eliminate duplicates Z: 19 20.171 2.154 0.617 0.667 0.889 0.333 CA 1.316 19 residues pruned to eliminate duplicates Z: 25 25.721 2.164 0.612 0.892 0.875 0.417 CA 1.235 25 residues pruned to eliminate duplicates Z: 7 18.293 2.353 0.586 0.769 0.833 0.333 CA 1.893 7 residues pruned to eliminate duplicates Z: 6 4.078 1.446 0.813 0.420 0.800 0.200 O 0.945 6 residues pruned to eliminate duplicates Z: 24 15.677 2.076 0.452 0.445 0.870 0.652 CA 1.320 24 residues pruned to eliminate duplicates Z: 29 19.762 2.205 0.221 0.445 0.929 0.500 CA 1.581 35 residues pruned to eliminate duplicates Z: 7 6.301 1.545 0.702 0.465 0.833 0.667 CA 1.216 7 residues pruned to eliminate duplicates Z: 23 21.318 2.166 0.586 0.513 0.955 0.636 CA 1.368 23 residues pruned to eliminate duplicates Z: 6 2.245 1.385 0.034 0.292 0.800 0.200 N 1.106 6 residues pruned to eliminate duplicates Z: 7 3.028 1.756 0.181 0.112 0.667 0.000 CA 1.461 7 residues pruned to eliminate duplicates Z: 22 14.338 2.117 0.439 0.438 0.714 0.571 N 1.533 22 residues pruned to eliminate duplicates Z: 11 11.007 2.087 0.448 0.654 0.700 0.500 N 1.426 11 residues pruned to eliminate duplicates Z: 11 16.169 2.037 0.496 0.755 1.000 0.800 N 1.336 11 residues pruned to eliminate duplicates Z: 13 11.703 1.839 0.435 0.712 0.833 0.667 CA 1.267 13 residues pruned to eliminate duplicates Z: 13 10.700 1.902 0.384 0.619 0.833 0.500 CA 1.258 13 residues pruned to eliminate duplicates Z: 11 13.675 2.059 0.415 0.680 0.900 0.600 CA 1.399 11 residues pruned to eliminate duplicates Z: 12 11.494 1.995 0.498 0.634 0.818 0.727 N 1.250 12 residues pruned to eliminate duplicates Z: 13 8.819 1.918 0.264 0.595 0.750 0.500 CA 1.279 13 residues pruned to eliminate duplicates Z: 14 8.520 1.793 0.322 0.551 0.846 0.385 N 1.120 14 residues pruned to eliminate duplicates Z: 12 9.706 1.977 0.428 0.697 0.727 0.545 N 1.191 12 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 30 B: 23 C: 31 D: 27 E: 27 F: 11 CC for partial structure against native data = 14.13 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.593, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.627, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.750, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.757, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.762, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.765, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.768, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.769, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.770, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1530 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 196 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 6.953 2.015 -0.011 0.395 0.818 0.364 N 1.437 B: 14 10.741 2.195 0.233 0.499 0.769 0.462 CA 1.432 C: 20 13.466 2.068 0.047 0.450 0.895 0.579 CA 1.677 D: 12 19.997 2.117 0.697 0.827 0.909 0.273 CA 1.391 E: 26 15.014 2.148 0.112 0.382 0.880 0.560 CA 1.619 27 residues pruned to eliminate duplicates F: 12 11.150 2.099 0.387 0.575 0.909 0.727 CA 1.182 9 residues pruned to eliminate duplicates G: 16 7.761 1.953 0.027 0.331 0.867 0.467 CB 1.387 16 residues pruned to eliminate duplicates H: 12 4.350 1.765 0.023 0.370 0.636 0.455 CA 1.311 12 residues pruned to eliminate duplicates I: 6 2.443 1.683 0.273 0.627 0.800 0.800 CB 0.566 J: 25 19.522 2.026 0.492 0.508 0.917 0.583 CB 1.426 K: 19 14.614 2.160 0.156 0.480 0.889 0.611 N 1.584 19 residues pruned to eliminate duplicates L: 11 12.645 2.204 0.506 0.767 1.000 0.800 CA 0.952 M: 11 16.412 2.114 1.088 0.849 0.900 0.500 CA 0.969 N: 19 16.706 2.152 0.261 0.562 0.833 0.500 CB 1.640 15 residues pruned to eliminate duplicates O: 16 8.617 2.131 0.172 0.381 0.733 0.400 CA 1.379 12 residues pruned to eliminate duplicates P: 9 5.206 2.002 -0.040 0.298 0.875 0.375 CB 1.371 9 residues pruned to eliminate duplicates Q: 16 12.297 1.933 0.643 0.824 0.933 0.400 CB 0.808 14 residues pruned to eliminate duplicates R: 8 4.822 1.784 0.036 0.664 0.857 0.714 CA 0.988 8 residues pruned to eliminate duplicates S: 15 19.097 2.002 0.531 0.924 1.000 0.429 CA 1.169 11 residues pruned to eliminate duplicates T: 14 8.981 1.855 0.204 0.389 0.846 0.538 CA 1.483 9 residues pruned to eliminate duplicates U: 11 8.632 1.996 0.214 0.819 0.900 0.800 CA 0.949 V: 8 8.473 1.870 0.345 0.645 0.857 0.571 N 1.297 W: 15 8.535 1.900 0.179 0.389 0.929 0.571 CA 1.234 15 residues pruned to eliminate duplicates X: 14 19.353 2.140 0.573 0.818 0.923 0.308 CA 1.310 14 residues pruned to eliminate duplicates Y: 12 10.378 1.874 0.491 0.880 0.909 0.818 CA 0.893 10 residues pruned to eliminate duplicates Z: 11 11.259 2.095 -0.083 0.860 1.000 1.000 CA 1.363 11 residues pruned to eliminate duplicates Z: 19 17.192 2.136 0.141 0.491 1.000 0.500 N 1.677 19 residues pruned to eliminate duplicates Z: 11 9.296 1.980 0.078 0.786 0.900 0.700 CA 1.190 11 residues pruned to eliminate duplicates Z: 21 17.416 1.986 0.402 0.868 0.950 0.450 CA 1.076 18 residues pruned to eliminate duplicates Z: 14 15.230 2.016 0.639 0.838 0.846 0.462 CB 1.129 12 residues pruned to eliminate duplicates Z: 26 20.521 2.101 0.531 0.900 0.920 0.600 CA 0.991 20 residues pruned to eliminate duplicates Z: 25 22.168 2.149 0.586 0.890 0.917 0.542 CA 1.042 24 residues pruned to eliminate duplicates Z: 9 12.845 2.069 0.370 0.745 1.000 1.000 N 1.287 9 residues pruned to eliminate duplicates Z: 14 14.585 2.018 0.391 0.924 1.000 0.692 CA 1.012 14 residues pruned to eliminate duplicates Z: 23 21.255 2.047 0.571 0.840 0.955 0.364 CA 1.102 23 residues pruned to eliminate duplicates Z: 12 6.754 2.073 0.165 0.325 0.727 0.455 CA 1.405 12 residues pruned to eliminate duplicates Z: 18 21.763 2.105 0.500 0.837 0.824 0.294 CA 1.518 19 residues pruned to eliminate duplicates Z: 7 7.352 1.806 0.336 0.473 1.000 0.667 N 1.278 Z: 11 13.863 2.031 0.364 0.736 1.000 0.800 CA 1.280 11 residues pruned to eliminate duplicates Z: 18 17.062 2.104 0.317 0.497 0.941 0.412 CA 1.591 18 residues pruned to eliminate duplicates 8 1.579 1.534 -0.222 0.217 0.714 0.429 C 0.977 ? Z: 14 8.977 2.059 0.152 0.399 0.769 0.385 CA 1.518 14 residues pruned to eliminate duplicates Z: 7 7.101 2.125 0.026 0.467 0.833 0.667 CB 1.649 7 residues pruned to eliminate duplicates Z: 16 9.460 2.011 0.109 0.457 0.867 0.600 CB 1.321 16 residues pruned to eliminate duplicates Z: 6 3.960 1.906 0.182 0.502 0.600 0.600 CB 1.307 Z: 24 17.880 2.050 0.465 0.882 1.000 0.826 CA 0.899 24 residues pruned to eliminate duplicates Z: 10 17.032 2.135 0.814 0.921 1.000 0.667 CA 1.032 10 residues pruned to eliminate duplicates Z: 21 10.819 1.999 0.188 0.466 0.800 0.550 CA 1.317 20 residues pruned to eliminate duplicates Z: 28 11.914 1.960 0.186 0.412 0.852 0.407 CB 1.270 28 residues pruned to eliminate duplicates Z: 29 20.027 1.996 0.500 0.878 0.929 0.536 CA 0.988 27 residues pruned to eliminate duplicates Z: 9 5.461 1.534 0.138 0.855 1.000 0.875 CA 0.816 Z: 6 7.685 1.699 0.337 0.785 1.000 0.600 CB 1.178 6 residues pruned to eliminate duplicates Z: 9 4.289 1.528 0.735 0.379 0.625 0.375 CA 1.041 Z: 22 13.909 2.027 0.424 0.415 0.952 0.476 CA 1.207 22 residues pruned to eliminate duplicates Z: 21 22.168 2.156 0.749 0.846 0.900 0.600 CA 1.085 21 residues pruned to eliminate duplicates Z: 20 17.634 2.092 0.505 0.863 0.842 0.684 CA 1.119 20 residues pruned to eliminate duplicates Z: 27 19.876 2.123 0.422 0.519 0.885 0.615 CA 1.433 28 residues pruned to eliminate duplicates Z: 10 11.768 2.101 0.186 0.749 1.000 0.667 CA 1.261 10 residues pruned to eliminate duplicates Z: 20 8.374 1.955 0.096 0.317 0.842 0.474 CA 1.304 20 residues pruned to eliminate duplicates Z: 6 3.240 1.503 1.082 0.444 0.800 0.600 N 0.613 Z: 8 5.977 1.844 0.100 0.559 0.857 0.571 CB 1.226 8 residues pruned to eliminate duplicates Z: 10 5.771 1.701 0.612 0.551 0.889 0.778 CB 0.751 10 residues pruned to eliminate duplicates Z: 7 4.098 1.678 0.251 0.619 0.833 0.667 CB 0.854 7 residues pruned to eliminate duplicates Z: 8 5.263 2.060 0.537 0.895 0.571 0.143 CA 0.788 8 residues pruned to eliminate duplicates Z: 15 11.388 2.046 0.202 0.879 1.000 0.857 CA 0.897 15 residues pruned to eliminate duplicates Z: 20 16.762 2.095 0.508 0.865 0.895 0.526 CA 0.997 20 residues pruned to eliminate duplicates Z: 9 16.027 2.182 0.409 0.692 1.000 0.875 N 1.547 11 residues pruned to eliminate duplicates Z: 8 6.752 1.817 0.172 0.773 0.857 0.571 CB 1.098 17 residues pruned to eliminate duplicates Z: 8 3.721 1.513 -0.061 0.469 0.857 0.714 CB 1.192 Z: 6 5.120 1.893 -0.236 0.842 1.000 0.600 N 1.179 Z: 6 2.640 1.524 0.063 0.387 1.000 0.600 CB 0.822 Z: 6 5.739 2.271 0.553 0.820 1.000 0.400 CA 0.551 6 residues pruned to eliminate duplicates Z: 22 14.912 1.956 0.378 0.431 0.857 0.571 CB 1.512 21 residues pruned to eliminate duplicates Z: 14 11.082 2.067 0.514 0.866 0.923 0.538 CA 0.779 14 residues pruned to eliminate duplicates Z: 11 11.635 1.915 0.300 0.801 1.000 0.800 CA 1.136 11 residues pruned to eliminate duplicates Z: 6 3.092 1.768 0.002 0.575 0.800 0.600 C 0.907 Z: 26 21.576 2.058 0.576 0.883 0.960 0.640 CA 1.002 24 residues pruned to eliminate duplicates Z: 10 5.931 1.653 0.085 0.555 0.889 0.556 N 1.175 Z: 18 18.534 2.016 0.658 0.835 0.941 0.529 CA 1.070 15 residues pruned to eliminate duplicates Z: 15 11.061 2.090 0.255 0.843 0.786 0.500 CA 1.069 15 residues pruned to eliminate duplicates Z: 14 10.432 2.002 0.443 0.404 0.692 0.538 CA 1.600 14 residues pruned to eliminate duplicates Z: 10 11.733 2.167 0.284 0.461 0.889 0.667 CB 1.645 10 residues pruned to eliminate duplicates Z: 14 6.088 1.791 0.046 0.358 0.846 0.308 CA 1.241 14 residues pruned to eliminate duplicates Z: 22 16.529 1.906 0.448 0.753 0.952 0.429 CA 1.095 22 residues pruned to eliminate duplicates Z: 17 20.574 1.966 0.575 0.832 1.000 0.625 CA 1.247 18 residues pruned to eliminate duplicates Z: 7 5.173 1.693 0.865 0.643 1.000 0.667 CA 0.585 7 residues pruned to eliminate duplicates Z: 20 17.692 2.107 0.616 0.452 0.842 0.421 CB 1.488 20 residues pruned to eliminate duplicates Z: 13 7.343 1.889 0.115 0.845 0.917 0.583 CA 0.816 13 residues pruned to eliminate duplicates Z: 24 14.084 1.985 0.556 0.503 0.870 0.696 CA 1.090 24 residues pruned to eliminate duplicates Z: 16 10.061 1.871 0.170 0.545 0.867 0.600 CB 1.309 18 residues pruned to eliminate duplicates Z: 6 2.267 1.480 0.350 0.727 1.000 1.000 CA 0.414 Z: 13 17.714 1.996 0.590 0.884 0.917 0.750 CA 1.270 13 residues pruned to eliminate duplicates Z: 11 7.351 1.835 0.374 0.547 0.800 0.500 CB 1.101 11 residues pruned to eliminate duplicates 7 1.996 1.567 0.138 0.431 0.667 0.500 C 0.736 ? Z: 18 15.577 2.084 0.210 0.544 0.882 0.588 CA 1.626 18 residues pruned to eliminate duplicates Z: 6 3.623 1.675 0.141 0.475 1.000 0.600 CB 0.869 Z: 6 4.871 1.614 0.100 0.553 1.000 0.600 CA 1.166 8 residues pruned to eliminate duplicates Z: 18 15.132 2.184 0.507 0.758 0.941 0.294 CA 0.942 18 residues pruned to eliminate duplicates Z: 20 14.727 1.956 0.372 0.453 0.895 0.632 CA 1.476 20 residues pruned to eliminate duplicates Z: 8 3.346 1.224 0.593 0.407 0.714 0.429 CB 1.001 Z: 8 8.061 1.815 0.288 0.602 1.000 0.714 CA 1.183 6 residues pruned to eliminate duplicates Z: 6 5.262 1.661 0.207 0.706 0.800 0.400 CA 1.216 Z: 8 3.250 1.618 0.431 0.310 0.714 0.571 CA 0.917 6 residues pruned to eliminate duplicates Z: 6 2.480 1.495 0.270 0.348 0.800 0.400 O 0.860 6 residues pruned to eliminate duplicates Z: 17 15.977 2.094 0.348 0.553 0.875 0.625 CA 1.536 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.353 1.831 0.092 0.348 1.000 0.600 CA 1.412 6 residues pruned to eliminate duplicates Z: 14 8.471 2.043 0.262 0.348 0.846 0.462 CB 1.271 14 residues pruned to eliminate duplicates Z: 10 11.575 2.288 0.208 0.443 0.889 0.556 CB 1.667 10 residues pruned to eliminate duplicates Z: 19 11.841 2.195 0.099 0.376 0.889 0.556 CA 1.487 19 residues pruned to eliminate duplicates Z: 12 10.513 2.158 0.302 0.351 0.909 0.545 CB 1.458 12 residues pruned to eliminate duplicates Z: 12 6.922 1.822 0.201 0.344 0.818 0.455 CB 1.381 12 residues pruned to eliminate duplicates Z: 20 8.168 2.098 0.149 0.247 0.684 0.579 CA 1.521 20 residues pruned to eliminate duplicates Z: 17 14.186 2.242 0.185 0.391 0.875 0.562 CB 1.711 17 residues pruned to eliminate duplicates Z: 10 6.435 2.064 0.213 0.272 0.778 0.556 CA 1.428 10 residues pruned to eliminate duplicates Z: 27 16.376 2.095 0.280 0.340 0.923 0.462 CA 1.544 27 residues pruned to eliminate duplicates Z: 10 8.648 1.996 0.526 0.298 1.000 0.556 CA 1.186 10 residues pruned to eliminate duplicates Z: 21 13.139 2.147 0.233 0.379 0.850 0.550 CB 1.486 21 residues pruned to eliminate duplicates Z: 8 4.396 1.996 0.272 0.244 0.857 0.571 CA 1.026 8 residues pruned to eliminate duplicates Z: 29 14.491 2.078 0.087 0.365 0.893 0.536 CB 1.570 29 residues pruned to eliminate duplicates Z: 18 12.601 2.043 0.171 0.409 0.882 0.588 CB 1.592 18 residues pruned to eliminate duplicates Z: 30 13.519 2.101 -0.033 0.372 0.862 0.552 CA 1.643 30 residues pruned to eliminate duplicates Z: 20 11.872 2.080 0.037 0.451 0.842 0.579 CA 1.577 20 residues pruned to eliminate duplicates Z: 20 9.623 1.919 -0.006 0.372 0.842 0.474 CB 1.575 20 residues pruned to eliminate duplicates Z: 12 9.627 1.964 0.147 0.434 0.909 0.545 N 1.518 12 residues pruned to eliminate duplicates Z: 6 3.130 1.714 0.080 0.266 0.800 0.400 CA 1.234 Z: 6 3.090 1.738 0.492 0.229 0.600 0.400 CA 1.218 Z: 7 5.838 2.071 0.532 0.229 1.000 0.333 CA 1.030 7 residues pruned to eliminate duplicates 7 1.774 1.876 0.201 0.113 0.833 0.167 CA 0.629 ? Z: 6 2.757 2.069 0.212 0.297 1.000 0.000 CA 0.617 Z: 6 4.594 1.778 0.385 0.349 1.000 0.800 CA 0.982 6 residues pruned to eliminate duplicates Z: 16 12.424 2.133 0.413 0.406 0.867 0.400 CA 1.355 16 residues pruned to eliminate duplicates Z: 13 14.267 2.066 0.318 0.577 0.917 0.750 CA 1.531 13 residues pruned to eliminate duplicates Z: 13 13.786 2.163 0.224 0.558 0.917 0.583 CB 1.551 13 residues pruned to eliminate duplicates Z: 24 12.856 2.077 0.303 0.420 0.783 0.391 CA 1.375 24 residues pruned to eliminate duplicates Z: 15 13.930 1.981 0.297 0.562 0.929 0.643 CB 1.470 20 residues pruned to eliminate duplicates Z: 6 15.951 2.027 0.608 0.828 1.000 0.800 CA 1.649 7 residues pruned to eliminate duplicates Z: 6 8.103 2.038 0.775 0.770 0.800 0.400 CA 0.986 6 residues pruned to eliminate duplicates Z: 11 11.831 2.250 0.471 0.722 1.000 0.600 CA 0.925 11 residues pruned to eliminate duplicates Z: 11 8.172 2.063 0.189 0.744 1.000 0.500 CA 0.847 11 residues pruned to eliminate duplicates Z: 23 18.385 2.170 0.513 0.838 0.955 0.500 CA 0.935 23 residues pruned to eliminate duplicates Z: 11 12.203 2.237 0.442 0.746 0.900 0.400 CA 1.066 11 residues pruned to eliminate duplicates Z: 23 15.370 1.990 0.688 0.861 0.955 0.591 CA 0.751 23 residues pruned to eliminate duplicates Z: 11 13.899 2.230 0.629 0.723 1.000 0.400 CA 0.989 11 residues pruned to eliminate duplicates Z: 33 15.449 2.018 0.421 0.676 0.844 0.500 CA 0.960 33 residues pruned to eliminate duplicates Z: 13 12.667 2.098 0.842 0.640 1.000 0.250 CA 0.830 13 residues pruned to eliminate duplicates Z: 29 23.605 2.032 0.623 0.790 0.964 0.643 CA 1.087 29 residues pruned to eliminate duplicates Z: 30 21.156 2.104 0.418 0.755 0.966 0.517 CA 1.087 30 residues pruned to eliminate duplicates Z: 26 16.167 1.973 0.373 0.720 0.960 0.600 CA 1.019 26 residues pruned to eliminate duplicates Z: 27 21.150 2.100 0.585 0.765 0.962 0.615 CA 1.024 27 residues pruned to eliminate duplicates Z: 28 15.122 2.025 0.506 0.735 0.852 0.519 CA 0.907 28 residues pruned to eliminate duplicates Z: 28 18.406 2.043 0.565 0.739 0.852 0.481 CA 1.049 28 residues pruned to eliminate duplicates Z: 21 13.945 1.939 0.417 0.655 0.850 0.600 CA 1.156 21 residues pruned to eliminate duplicates Z: 33 18.912 1.993 0.627 0.741 0.844 0.500 CA 0.985 33 residues pruned to eliminate duplicates Z: 17 17.066 2.013 0.650 0.683 0.875 0.562 CA 1.241 17 residues pruned to eliminate duplicates Z: 21 15.339 2.034 0.469 0.703 0.800 0.550 CA 1.193 21 residues pruned to eliminate duplicates Z: 19 14.051 2.038 0.468 0.665 0.833 0.444 CA 1.140 19 residues pruned to eliminate duplicates Z: 21 17.172 1.990 0.714 0.696 0.850 0.450 CA 1.107 21 residues pruned to eliminate duplicates Z: 32 21.151 2.081 0.560 0.739 0.839 0.484 CA 1.126 32 residues pruned to eliminate duplicates Z: 22 20.335 1.965 0.715 0.658 0.952 0.476 CA 1.194 22 residues pruned to eliminate duplicates Z: 33 17.484 2.040 0.383 0.709 0.812 0.406 CA 1.116 33 residues pruned to eliminate duplicates Z: 32 21.887 2.093 0.518 0.739 0.839 0.355 CA 1.191 32 residues pruned to eliminate duplicates Z: 17 12.371 2.041 0.389 0.672 0.812 0.438 CA 1.145 17 residues pruned to eliminate duplicates Z: 19 15.414 2.053 0.458 0.713 0.889 0.333 CA 1.125 19 residues pruned to eliminate duplicates Z: 18 13.008 1.954 0.620 0.638 0.765 0.353 CA 1.145 18 residues pruned to eliminate duplicates Z: 32 24.575 2.092 0.598 0.731 0.935 0.387 CA 1.147 31 residues pruned to eliminate duplicates Z: 26 27.767 2.165 0.546 0.888 1.000 0.560 CA 1.195 31 residues pruned to eliminate duplicates Z: 29 23.455 1.987 0.675 0.873 0.893 0.607 CA 1.086 29 residues pruned to eliminate duplicates Z: 17 13.380 2.018 0.412 0.881 0.938 0.750 CA 0.907 17 residues pruned to eliminate duplicates Z: 12 8.483 1.940 0.571 0.625 0.909 0.273 CA 0.820 12 residues pruned to eliminate duplicates Z: 23 22.594 2.197 0.724 0.851 0.773 0.455 CA 1.218 23 residues pruned to eliminate duplicates Z: 27 26.826 2.220 0.554 0.868 0.923 0.423 CA 1.208 29 residues pruned to eliminate duplicates Z: 29 26.119 2.001 0.545 0.876 1.000 0.536 CA 1.161 28 residues pruned to eliminate duplicates Z: 28 22.203 2.108 0.607 0.867 0.815 0.444 CA 1.133 28 residues pruned to eliminate duplicates Z: 29 23.513 2.103 0.634 0.841 0.893 0.321 CA 1.080 29 residues pruned to eliminate duplicates Z: 19 25.152 2.086 0.611 0.787 0.944 0.611 CA 1.451 18 residues pruned to eliminate duplicates Z: 24 20.924 2.085 0.631 0.828 0.826 0.435 CA 1.169 24 residues pruned to eliminate duplicates Z: 18 21.097 2.223 0.412 0.798 0.882 0.412 CA 1.423 18 residues pruned to eliminate duplicates Z: 19 20.176 2.085 0.536 0.745 0.889 0.500 CA 1.342 19 residues pruned to eliminate duplicates Z: 17 18.046 2.101 0.580 0.866 0.750 0.500 CA 1.326 17 residues pruned to eliminate duplicates Z: 29 22.638 2.067 0.541 0.849 0.857 0.321 CA 1.161 29 residues pruned to eliminate duplicates Z: 22 23.930 2.111 0.646 0.861 0.905 0.476 CA 1.221 22 residues pruned to eliminate duplicates Z: 15 20.291 2.062 0.687 0.835 0.857 0.214 CA 1.363 15 residues pruned to eliminate duplicates Z: 23 22.642 2.072 0.643 0.783 0.864 0.318 CA 1.280 23 residues pruned to eliminate duplicates Z: 20 20.945 2.090 0.709 0.780 0.789 0.316 CA 1.331 20 residues pruned to eliminate duplicates Z: 27 20.905 2.137 0.599 0.834 0.731 0.308 CA 1.232 27 residues pruned to eliminate duplicates Z: 13 21.854 2.193 0.696 0.862 0.917 0.417 CA 1.358 13 residues pruned to eliminate duplicates Z: 27 23.664 2.182 0.604 0.827 0.885 0.385 CA 1.129 27 residues pruned to eliminate duplicates Z: 7 2.043 1.770 -0.114 0.426 0.833 0.333 CB 0.689 7 residues pruned to eliminate duplicates Z: 11 9.441 1.769 0.668 0.522 0.900 0.700 CB 1.100 12 residues pruned to eliminate duplicates Z: 6 3.267 1.551 0.080 0.321 1.000 0.800 CA 1.062 6 residues pruned to eliminate duplicates Z: 20 14.773 2.217 0.137 0.508 0.842 0.632 N 1.584 20 residues pruned to eliminate duplicates Z: 30 19.590 2.085 0.350 0.440 0.897 0.552 CB 1.533 30 residues pruned to eliminate duplicates Z: 14 8.906 1.813 0.332 0.571 0.846 0.385 N 1.128 14 residues pruned to eliminate duplicates Z: 14 8.850 1.812 0.301 0.630 0.923 0.462 CA 0.998 14 residues pruned to eliminate duplicates Z: 11 13.602 2.088 0.317 0.729 1.000 0.500 CA 1.272 11 residues pruned to eliminate duplicates Z: 12 12.484 1.958 0.366 0.761 1.000 0.727 CA 1.116 11 residues pruned to eliminate duplicates Z: 11 15.148 2.103 0.444 0.725 1.000 0.800 CA 1.287 11 residues pruned to eliminate duplicates Z: 10 13.168 2.128 0.378 0.726 0.889 0.556 CA 1.373 10 residues pruned to eliminate duplicates Z: 12 12.465 1.950 0.436 0.688 0.909 0.727 CA 1.243 12 residues pruned to eliminate duplicates Z: 11 13.594 2.073 0.479 0.748 0.900 0.900 CA 1.248 12 residues pruned to eliminate duplicates Z: 11 13.956 2.042 0.582 0.740 0.900 0.500 CA 1.224 11 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 29 B: 23 C: 32 D: 28 E: 27 F: 11 CC for partial structure against native data = 14.36 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.592, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.623, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.747, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.754, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.759, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.762, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.765, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.766, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.768, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1540 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.902 2.169 0.117 0.680 1.000 1.000 N 1.393 B: 14 8.808 2.071 0.149 0.434 0.769 0.615 CA 1.429 C: 17 22.322 2.069 0.558 0.868 1.000 0.438 CA 1.265 D: 7 7.601 2.115 0.062 0.620 0.833 0.833 CA 1.481 7 residues pruned to eliminate duplicates E: 20 15.138 2.131 0.232 0.463 0.895 0.579 CA 1.535 F: 19 10.315 2.014 0.133 0.386 0.833 0.556 CA 1.442 G: 13 14.455 1.999 0.560 0.813 1.000 0.750 CA 1.019 H: 14 9.290 2.031 0.028 0.418 0.846 0.615 CA 1.588 14 residues pruned to eliminate duplicates I: 30 15.520 2.036 0.092 0.434 0.862 0.621 CB 1.609 25 residues pruned to eliminate duplicates J: 11 11.241 2.003 0.404 0.763 0.900 0.700 CA 1.112 K: 17 14.930 2.144 0.580 0.688 0.938 0.438 CA 0.989 13 residues pruned to eliminate duplicates L: 18 13.222 2.028 0.429 0.825 0.824 0.294 CA 1.014 18 residues pruned to eliminate duplicates M: 26 8.782 1.943 0.231 0.320 0.800 0.360 CA 1.120 14 residues pruned to eliminate duplicates N: 20 20.618 2.115 0.494 0.817 0.789 0.263 CA 1.440 17 residues pruned to eliminate duplicates O: 16 12.574 2.126 0.160 0.516 0.867 0.600 CA 1.495 17 residues pruned to eliminate duplicates P: 12 14.557 2.152 0.630 0.817 0.909 0.455 CA 1.045 3 residues pruned to eliminate duplicates Q: 27 18.859 2.127 0.370 0.444 0.923 0.577 CB 1.457 20 residues pruned to eliminate duplicates R: 10 5.212 2.071 0.193 0.283 0.778 0.556 CA 1.155 6 residues pruned to eliminate duplicates 6 1.603 1.552 -0.501 0.506 1.000 0.800 CB 0.920 ? S: 9 9.498 1.738 0.596 0.596 1.000 0.750 CB 1.104 T: 15 13.030 1.963 0.632 0.782 0.714 0.214 CB 1.187 14 residues pruned to eliminate duplicates U: 6 5.230 1.368 0.451 0.790 1.000 0.400 CA 0.914 V: 25 14.221 1.978 0.204 0.455 0.833 0.583 CA 1.531 13 residues pruned to eliminate duplicates W: 12 6.985 1.994 0.079 0.433 0.909 0.545 CA 1.153 12 residues pruned to eliminate duplicates X: 14 18.889 1.935 0.688 0.757 0.923 0.462 CB 1.383 14 residues pruned to eliminate duplicates Y: 29 16.730 2.002 0.481 0.818 0.821 0.357 CA 0.985 21 residues pruned to eliminate duplicates Z: 26 15.342 2.008 0.488 0.869 0.720 0.400 CA 1.042 26 residues pruned to eliminate duplicates Z: 7 8.128 1.692 0.093 0.832 1.000 0.667 N 1.348 6 residues pruned to eliminate duplicates Z: 9 4.858 1.955 -0.322 0.818 0.750 0.500 CA 1.311 9 residues pruned to eliminate duplicates Z: 19 15.737 1.972 0.357 0.545 0.833 0.556 N 1.591 19 residues pruned to eliminate duplicates Z: 10 9.627 2.031 0.388 0.708 0.778 0.333 N 1.212 10 residues pruned to eliminate duplicates Z: 7 6.998 1.906 0.426 0.493 0.833 0.167 CA 1.270 7 residues pruned to eliminate duplicates Z: 18 11.580 2.164 -0.002 0.455 0.882 0.706 CA 1.543 18 residues pruned to eliminate duplicates Z: 20 22.381 2.133 0.757 0.828 0.789 0.105 CA 1.307 21 residues pruned to eliminate duplicates Z: 18 10.117 1.936 0.419 0.385 0.765 0.412 CB 1.319 18 residues pruned to eliminate duplicates Z: 8 2.623 1.387 -0.153 0.453 1.000 0.571 CB 0.886 8 residues pruned to eliminate duplicates Z: 6 7.139 1.723 0.727 0.832 0.800 0.600 CA 1.007 6 residues pruned to eliminate duplicates Z: 10 11.924 2.109 0.363 0.717 0.889 0.778 CA 1.278 11 residues pruned to eliminate duplicates Z: 15 10.623 1.945 0.353 0.788 0.786 0.357 CA 1.066 12 residues pruned to eliminate duplicates Z: 19 16.471 2.133 0.420 0.834 0.833 0.611 CA 1.153 19 residues pruned to eliminate duplicates Z: 10 11.219 2.077 0.261 0.775 1.000 0.556 CA 1.120 10 residues pruned to eliminate duplicates Z: 25 17.788 2.115 0.522 0.832 0.917 0.542 CA 0.923 25 residues pruned to eliminate duplicates Z: 11 4.882 1.904 0.047 0.303 0.800 0.300 CB 1.205 11 residues pruned to eliminate duplicates Z: 7 4.672 1.819 0.309 0.285 0.833 0.333 CA 1.225 8 residues pruned to eliminate duplicates Z: 23 18.200 2.028 0.394 0.501 0.955 0.500 CB 1.437 21 residues pruned to eliminate duplicates Z: 13 16.755 2.074 0.486 0.848 1.000 0.500 CA 1.164 15 residues pruned to eliminate duplicates Z: 21 12.386 1.964 0.463 0.844 0.850 0.550 CA 0.844 21 residues pruned to eliminate duplicates Z: 16 15.357 2.047 0.508 0.776 0.733 0.400 CA 1.373 16 residues pruned to eliminate duplicates Z: 9 4.520 1.832 -0.001 0.422 0.750 0.500 N 1.263 9 residues pruned to eliminate duplicates Z: 16 13.058 2.084 0.314 0.460 0.867 0.533 CA 1.479 16 residues pruned to eliminate duplicates Z: 12 8.405 1.927 0.114 0.467 0.909 0.818 CA 1.343 12 residues pruned to eliminate duplicates Z: 8 8.881 1.723 0.215 0.704 1.000 0.714 CA 1.331 Z: 20 14.525 2.074 0.304 0.416 0.895 0.579 CA 1.502 20 residues pruned to eliminate duplicates Z: 27 17.828 2.029 0.643 0.777 0.808 0.308 CA 1.017 26 residues pruned to eliminate duplicates Z: 22 14.726 2.103 0.503 0.865 0.952 0.619 CA 0.782 22 residues pruned to eliminate duplicates Z: 8 4.743 1.716 -0.188 0.844 1.000 1.000 CA 0.957 Z: 14 5.939 1.927 0.121 0.320 0.692 0.538 CB 1.343 14 residues pruned to eliminate duplicates Z: 7 5.287 1.777 0.321 0.521 1.000 0.833 CB 0.901 Z: 6 5.350 1.853 0.083 0.650 1.000 0.600 CA 1.036 7 residues pruned to eliminate duplicates Z: 35 22.625 1.936 0.520 0.690 0.912 0.441 CA 1.215 29 residues pruned to eliminate duplicates Z: 13 19.932 2.144 0.720 0.839 0.750 0.333 CA 1.554 13 residues pruned to eliminate duplicates Z: 25 23.195 2.087 0.659 0.832 0.958 0.458 CA 1.071 25 residues pruned to eliminate duplicates Z: 14 18.579 2.046 0.574 0.886 1.000 0.692 CA 1.155 14 residues pruned to eliminate duplicates Z: 12 14.218 2.042 0.576 0.526 0.909 0.545 CA 1.428 12 residues pruned to eliminate duplicates Z: 10 7.533 1.997 0.206 0.811 0.889 0.667 CA 0.895 10 residues pruned to eliminate duplicates Z: 17 14.914 1.966 0.594 0.729 0.875 0.438 CB 1.106 17 residues pruned to eliminate duplicates Z: 13 19.979 2.191 0.450 0.742 1.000 0.917 N 1.462 13 residues pruned to eliminate duplicates Z: 17 13.310 1.970 0.479 0.884 0.938 0.750 CA 0.881 17 residues pruned to eliminate duplicates Z: 15 11.122 2.045 0.303 0.817 0.857 0.714 CA 0.988 15 residues pruned to eliminate duplicates Z: 15 11.832 2.069 0.081 0.565 0.929 0.714 CA 1.430 15 residues pruned to eliminate duplicates Z: 8 6.026 1.825 0.211 0.520 1.000 0.429 N 1.011 8 residues pruned to eliminate duplicates Z: 7 7.995 1.588 0.671 0.781 0.833 0.667 CB 1.152 5 residues pruned to eliminate duplicates Z: 15 13.235 1.951 0.417 0.792 0.857 0.714 CA 1.155 15 residues pruned to eliminate duplicates Z: 22 9.996 1.952 -0.052 0.405 0.905 0.524 CB 1.439 22 residues pruned to eliminate duplicates Z: 11 6.287 1.894 -0.107 0.857 1.000 0.800 CA 0.866 11 residues pruned to eliminate duplicates Z: 29 20.786 2.014 0.512 0.485 0.893 0.607 CB 1.467 30 residues pruned to eliminate duplicates Z: 7 9.025 2.039 0.244 0.786 1.000 0.667 N 1.130 7 residues pruned to eliminate duplicates Z: 10 9.605 2.220 0.047 0.451 0.889 0.556 CB 1.630 10 residues pruned to eliminate duplicates Z: 7 4.226 1.763 -0.112 0.658 1.000 0.667 CB 0.953 Z: 6 4.666 1.779 -0.299 0.873 1.000 1.000 N 1.219 Z: 7 6.517 1.700 0.308 0.783 1.000 0.667 CA 0.932 Z: 26 13.387 2.079 0.124 0.366 0.880 0.600 CA 1.503 25 residues pruned to eliminate duplicates Z: 14 14.447 2.104 0.723 0.798 1.000 0.769 CA 0.851 14 residues pruned to eliminate duplicates Z: 13 8.012 1.760 0.763 0.630 0.667 0.500 CB 0.989 13 residues pruned to eliminate duplicates Z: 7 2.961 1.600 0.181 0.463 0.833 0.500 CB 0.797 4 residues pruned to eliminate duplicates Z: 10 5.964 1.768 0.366 0.422 0.778 0.556 N 1.148 10 residues pruned to eliminate duplicates Z: 7 6.280 2.083 0.167 0.777 0.667 0.500 CA 1.240 7 residues pruned to eliminate duplicates Z: 8 3.079 1.330 0.547 0.335 0.857 0.429 C 0.790 Z: 20 17.376 2.180 0.237 0.511 0.895 0.632 N 1.634 20 residues pruned to eliminate duplicates Z: 12 6.252 1.732 -0.060 0.468 0.909 0.545 N 1.317 6 residues pruned to eliminate duplicates Z: 17 9.226 2.001 0.092 0.364 0.875 0.562 CB 1.396 17 residues pruned to eliminate duplicates Z: 10 6.236 2.053 -0.042 0.869 0.889 0.778 CA 0.869 10 residues pruned to eliminate duplicates Z: 17 10.692 2.093 0.103 0.525 0.812 0.688 CA 1.390 17 residues pruned to eliminate duplicates Z: 12 5.359 1.541 0.396 0.393 0.818 0.364 CA 1.028 Z: 15 7.370 1.952 0.110 0.281 0.929 0.429 CA 1.254 15 residues pruned to eliminate duplicates Z: 8 8.792 1.801 0.274 0.779 1.000 0.571 N 1.132 8 residues pruned to eliminate duplicates Z: 9 7.283 1.798 0.212 0.675 0.875 0.750 CA 1.150 9 residues pruned to eliminate duplicates Z: 10 7.629 1.963 0.346 0.726 0.778 0.556 CA 1.009 10 residues pruned to eliminate duplicates Z: 17 11.579 2.097 0.370 0.791 0.750 0.438 CA 1.040 17 residues pruned to eliminate duplicates Z: 7 8.556 1.659 0.711 0.639 1.000 0.500 CA 1.080 Z: 12 10.145 1.891 0.135 0.825 0.909 0.455 CA 1.183 12 residues pruned to eliminate duplicates Z: 23 15.395 1.982 0.586 0.876 0.864 0.318 CA 0.879 23 residues pruned to eliminate duplicates 6 0.761 1.542 -0.098 0.100 0.600 0.200 CB 0.679 ? Z: 6 2.629 1.667 0.019 0.368 0.800 0.600 N 0.997 Z: 28 14.905 1.975 0.352 0.383 0.889 0.481 CB 1.369 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.755 1.649 0.225 0.283 0.600 0.600 CB 0.827 ? 6 1.556 1.608 0.062 0.285 0.800 0.800 CA 0.649 ? Z: 6 2.343 1.519 0.596 0.232 0.800 0.600 CA 0.738 Z: 6 4.061 2.086 0.031 0.214 1.000 0.400 CA 1.182 6 residues pruned to eliminate duplicates Z: 7 3.530 2.137 0.218 0.113 1.000 0.167 CA 0.903 7 residues pruned to eliminate duplicates Z: 7 3.703 2.109 0.215 0.155 1.000 0.167 CA 0.901 7 residues pruned to eliminate duplicates Z: 13 8.407 2.120 0.194 0.367 0.833 0.583 CA 1.325 13 residues pruned to eliminate duplicates Z: 12 6.369 2.023 0.443 0.204 0.909 0.091 CA 1.028 13 residues pruned to eliminate duplicates Z: 10 8.640 1.833 0.213 0.577 0.889 0.667 CA 1.354 10 residues pruned to eliminate duplicates Z: 26 11.860 1.978 0.410 0.372 0.760 0.440 CA 1.283 26 residues pruned to eliminate duplicates Z: 19 12.120 2.077 0.330 0.470 0.889 0.500 CA 1.199 19 residues pruned to eliminate duplicates Z: 6 14.422 1.985 0.547 0.866 1.000 1.000 N 1.538 7 residues pruned to eliminate duplicates Z: 6 14.936 2.016 0.578 0.829 1.000 1.000 CA 1.580 6 residues pruned to eliminate duplicates Z: 6 13.917 1.962 0.542 0.852 1.000 1.000 CA 1.522 6 residues pruned to eliminate duplicates Z: 29 21.289 2.090 0.467 0.812 1.000 0.500 CA 1.000 29 residues pruned to eliminate duplicates Z: 8 7.785 1.656 0.297 0.769 1.000 0.286 CA 1.080 7 residues pruned to eliminate duplicates Z: 12 10.602 1.981 0.378 0.772 0.909 0.545 CA 1.013 12 residues pruned to eliminate duplicates Z: 15 15.104 2.061 0.701 0.667 0.857 0.429 CA 1.151 15 residues pruned to eliminate duplicates Z: 19 9.219 1.868 0.541 0.499 0.944 0.333 CA 0.800 19 residues pruned to eliminate duplicates Z: 33 23.156 2.061 0.550 0.736 0.969 0.531 CA 1.070 33 residues pruned to eliminate duplicates Z: 34 20.487 1.989 0.593 0.687 0.939 0.485 CA 1.010 34 residues pruned to eliminate duplicates Z: 17 15.167 2.108 0.432 0.714 0.875 0.250 CA 1.183 17 residues pruned to eliminate duplicates Z: 20 19.821 2.179 0.865 0.884 0.947 0.474 CA 0.854 20 residues pruned to eliminate duplicates Z: 25 19.051 2.087 0.558 0.790 0.875 0.417 CA 1.060 25 residues pruned to eliminate duplicates Z: 32 21.848 2.109 0.638 0.739 0.871 0.452 CA 1.053 32 residues pruned to eliminate duplicates Z: 26 23.231 2.036 0.739 0.832 1.000 0.520 CA 0.986 26 residues pruned to eliminate duplicates Z: 26 24.502 2.096 0.564 0.802 0.960 0.400 CA 1.197 26 residues pruned to eliminate duplicates Z: 26 19.880 2.090 0.533 0.770 0.880 0.160 CB 1.110 26 residues pruned to eliminate duplicates Z: 23 18.181 2.023 0.546 0.795 0.909 0.636 CA 1.052 23 residues pruned to eliminate duplicates Z: 22 20.546 2.037 0.672 0.654 0.952 0.381 CA 1.197 23 residues pruned to eliminate duplicates Z: 16 17.577 2.043 0.505 0.890 0.867 0.667 CB 1.225 16 residues pruned to eliminate duplicates Z: 24 16.781 2.104 0.565 0.716 0.783 0.304 CB 1.117 24 residues pruned to eliminate duplicates Z: 20 17.185 1.975 0.726 0.652 0.895 0.316 CA 1.122 20 residues pruned to eliminate duplicates Z: 34 25.433 2.063 0.711 0.692 0.909 0.394 CA 1.157 34 residues pruned to eliminate duplicates Z: 22 18.065 2.027 0.647 0.677 0.810 0.476 CB 1.239 22 residues pruned to eliminate duplicates Z: 13 12.571 2.055 0.568 0.804 0.833 0.417 CA 1.036 13 residues pruned to eliminate duplicates Z: 21 19.165 2.075 0.709 0.660 0.850 0.350 CB 1.225 21 residues pruned to eliminate duplicates Z: 32 19.107 2.119 0.461 0.713 0.774 0.355 CA 1.180 32 residues pruned to eliminate duplicates Z: 19 13.779 2.038 0.477 0.650 0.833 0.556 CA 1.126 19 residues pruned to eliminate duplicates Z: 34 17.207 1.991 0.548 0.680 0.727 0.333 CB 1.132 34 residues pruned to eliminate duplicates Z: 18 15.975 2.094 0.493 0.693 0.882 0.471 CA 1.177 18 residues pruned to eliminate duplicates Z: 24 15.975 2.090 0.553 0.724 0.739 0.304 CB 1.134 24 residues pruned to eliminate duplicates Z: 33 21.775 2.104 0.457 0.690 0.906 0.375 CA 1.164 33 residues pruned to eliminate duplicates Z: 33 21.256 2.087 0.458 0.696 0.844 0.469 CA 1.223 33 residues pruned to eliminate duplicates Z: 29 21.847 2.060 0.597 0.887 0.893 0.500 CA 1.014 29 residues pruned to eliminate duplicates Z: 28 25.408 2.129 0.528 0.839 0.963 0.481 CA 1.166 27 residues pruned to eliminate duplicates Z: 29 27.090 2.042 0.651 0.833 0.929 0.536 CA 1.227 28 residues pruned to eliminate duplicates Z: 29 20.137 2.089 0.448 0.854 0.929 0.357 CA 1.001 29 residues pruned to eliminate duplicates Z: 27 16.701 1.958 0.588 0.645 0.769 0.346 CA 1.196 27 residues pruned to eliminate duplicates Z: 28 29.035 2.148 0.636 0.849 0.963 0.370 CA 1.224 28 residues pruned to eliminate duplicates Z: 25 24.070 2.072 0.654 0.905 0.958 0.500 CA 1.065 25 residues pruned to eliminate duplicates Z: 30 25.634 2.035 0.641 0.778 1.000 0.414 CA 1.116 30 residues pruned to eliminate duplicates Z: 22 22.963 2.132 0.669 0.888 0.905 0.524 CA 1.122 22 residues pruned to eliminate duplicates Z: 10 8.422 2.212 0.653 0.859 0.667 0.333 CA 0.847 10 residues pruned to eliminate duplicates Z: 29 17.939 2.081 0.391 0.822 0.857 0.321 CA 1.034 29 residues pruned to eliminate duplicates Z: 21 20.912 2.170 0.624 0.776 0.750 0.350 CA 1.386 21 residues pruned to eliminate duplicates Z: 27 23.602 2.195 0.668 0.848 0.808 0.423 CA 1.162 27 residues pruned to eliminate duplicates Z: 9 12.682 2.141 0.371 0.762 1.000 0.500 CA 1.211 9 residues pruned to eliminate duplicates Z: 9 10.677 2.122 0.443 0.728 0.875 0.375 CA 1.147 9 residues pruned to eliminate duplicates Z: 29 17.320 2.097 0.318 0.865 0.821 0.357 CA 1.056 29 residues pruned to eliminate duplicates Z: 22 20.850 2.098 0.387 0.818 0.905 0.286 CA 1.312 22 residues pruned to eliminate duplicates Z: 28 24.690 2.061 0.735 0.843 0.963 0.370 CA 1.028 28 residues pruned to eliminate duplicates Z: 28 19.333 2.142 0.620 0.796 0.704 0.222 CA 1.175 28 residues pruned to eliminate duplicates Z: 27 18.939 2.164 0.548 0.806 0.769 0.346 CA 1.103 27 residues pruned to eliminate duplicates Z: 16 13.806 2.121 0.784 0.639 0.667 0.267 CA 1.241 16 residues pruned to eliminate duplicates Z: 14 17.432 2.138 0.634 0.712 0.769 0.231 CA 1.485 14 residues pruned to eliminate duplicates Z: 17 19.770 2.184 0.410 0.767 0.875 0.375 CA 1.448 17 residues pruned to eliminate duplicates Z: 8 5.904 2.053 0.303 0.487 0.571 0.143 CA 1.479 8 residues pruned to eliminate duplicates Z: 22 21.638 2.085 0.817 0.782 0.905 0.429 CA 1.075 22 residues pruned to eliminate duplicates Z: 11 11.082 2.049 0.595 0.678 0.700 0.200 CA 1.300 12 residues pruned to eliminate duplicates Z: 6 3.211 1.341 0.837 0.478 0.800 0.400 N 0.745 6 residues pruned to eliminate duplicates Z: 23 19.819 2.025 0.490 0.512 0.909 0.591 CA 1.522 23 residues pruned to eliminate duplicates Z: 18 17.774 2.157 0.524 0.476 0.882 0.647 N 1.523 18 residues pruned to eliminate duplicates Z: 26 17.405 2.085 0.364 0.447 0.920 0.640 N 1.404 26 residues pruned to eliminate duplicates Z: 26 18.720 2.050 0.445 0.471 0.880 0.480 CB 1.479 26 residues pruned to eliminate duplicates Z: 28 19.659 2.059 0.478 0.428 0.926 0.481 CB 1.447 28 residues pruned to eliminate duplicates Z: 29 19.718 2.061 0.359 0.450 0.964 0.536 CA 1.452 28 residues pruned to eliminate duplicates Z: 7 4.206 1.705 0.619 0.377 0.833 0.667 CA 0.851 7 residues pruned to eliminate duplicates Z: 26 20.205 2.112 0.509 0.458 0.880 0.560 CB 1.504 26 residues pruned to eliminate duplicates Z: 14 8.208 1.909 0.058 0.324 0.846 0.385 CA 1.616 17 residues pruned to eliminate duplicates Z: 6 3.507 1.519 0.382 0.393 0.800 0.600 CB 1.045 6 residues pruned to eliminate duplicates Z: 24 17.216 2.043 0.342 0.486 0.913 0.565 CA 1.455 24 residues pruned to eliminate duplicates Z: 24 19.809 2.048 0.429 0.536 0.957 0.609 N 1.424 24 residues pruned to eliminate duplicates Z: 28 17.243 2.078 0.309 0.469 0.852 0.556 CB 1.478 28 residues pruned to eliminate duplicates Z: 29 15.256 2.042 0.231 0.445 0.821 0.571 CB 1.479 29 residues pruned to eliminate duplicates Z: 6 2.642 2.012 -0.018 0.448 0.600 0.400 CB 1.051 6 residues pruned to eliminate duplicates Z: 13 8.109 1.848 0.380 0.334 0.667 0.500 CA 1.651 13 residues pruned to eliminate duplicates Z: 11 8.444 1.900 0.054 0.438 0.900 0.500 CB 1.580 11 residues pruned to eliminate duplicates Z: 11 15.706 2.066 0.403 0.738 1.000 0.700 CA 1.384 12 residues pruned to eliminate duplicates Z: 11 13.888 2.068 0.520 0.700 0.900 0.700 CA 1.293 11 residues pruned to eliminate duplicates Z: 10 12.284 2.133 0.383 0.768 0.889 0.667 N 1.231 10 residues pruned to eliminate duplicates Z: 12 9.053 1.950 0.398 0.655 0.727 0.636 N 1.192 12 residues pruned to eliminate duplicates Z: 11 11.214 2.023 0.236 0.725 0.800 0.600 CA 1.447 11 residues pruned to eliminate duplicates Z: 12 13.198 1.971 0.297 0.774 0.909 0.545 CA 1.344 12 residues pruned to eliminate duplicates Z: 11 13.213 2.057 0.492 0.717 0.900 0.700 CA 1.243 11 residues pruned to eliminate duplicates Z: 11 14.476 2.067 0.522 0.735 0.900 0.800 CA 1.310 11 residues pruned to eliminate duplicates Z: 11 15.050 2.088 0.551 0.763 0.900 0.800 CA 1.293 11 residues pruned to eliminate duplicates 155 residues left after pruning, divided into chains as follows: A: 30 B: 24 C: 34 D: 28 E: 28 F: 11 CC for partial structure against native data = 15.14 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.587, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.614, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.740, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.747, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.752, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.756, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.759, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.760, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.761, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1528 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 6.739 2.011 0.112 0.416 0.833 0.500 CB 1.139 B: 17 11.012 2.094 0.248 0.488 0.875 0.625 CA 1.219 C: 17 15.916 2.062 0.603 0.777 0.812 0.500 CA 1.160 D: 20 13.484 1.902 0.564 0.458 0.895 0.474 CA 1.212 17 residues pruned to eliminate duplicates E: 28 17.680 2.066 0.364 0.434 0.889 0.481 CB 1.454 F: 16 10.525 1.910 0.091 0.457 0.933 0.733 CA 1.460 G: 12 12.880 2.068 0.592 0.823 0.727 0.364 CA 1.225 H: 13 4.613 1.707 0.159 0.256 0.667 0.333 CB 1.336 7 residues pruned to eliminate duplicates I: 6 3.118 1.961 -0.123 0.306 1.000 0.800 CA 1.006 6 residues pruned to eliminate duplicates J: 17 16.888 2.091 0.538 0.520 0.938 0.688 CB 1.373 18 residues pruned to eliminate duplicates K: 11 12.878 2.038 0.345 0.520 1.000 0.700 CA 1.456 11 residues pruned to eliminate duplicates L: 26 20.865 2.097 0.461 0.821 0.920 0.400 CA 1.121 20 residues pruned to eliminate duplicates M: 18 15.717 2.062 0.209 0.847 0.882 0.647 CA 1.286 12 residues pruned to eliminate duplicates N: 19 7.441 2.069 0.045 0.342 0.611 0.500 CA 1.577 19 residues pruned to eliminate duplicates O: 18 17.555 2.049 0.491 0.778 0.882 0.471 CA 1.237 18 residues pruned to eliminate duplicates P: 16 10.005 2.060 0.408 0.439 0.800 0.467 CA 1.186 16 residues pruned to eliminate duplicates Q: 6 7.257 1.865 -0.021 0.841 1.000 1.000 N 1.325 6 residues pruned to eliminate duplicates R: 15 13.940 1.907 0.731 0.796 0.714 0.357 CA 1.219 13 residues pruned to eliminate duplicates S: 17 11.960 2.062 0.324 0.501 0.812 0.625 CA 1.346 17 residues pruned to eliminate duplicates T: 13 19.262 2.124 0.687 0.887 1.000 0.500 CB 1.119 12 residues pruned to eliminate duplicates U: 21 18.083 2.081 0.513 0.870 0.950 0.550 CA 0.987 21 residues pruned to eliminate duplicates V: 7 11.470 2.127 0.183 0.788 1.000 0.500 CA 1.445 7 residues pruned to eliminate duplicates W: 23 10.788 1.760 0.339 0.421 0.909 0.545 CB 1.166 16 residues pruned to eliminate duplicates X: 11 7.698 1.999 0.324 0.355 0.800 0.500 CA 1.346 11 residues pruned to eliminate duplicates Y: 26 23.292 2.137 0.475 0.823 0.960 0.760 CA 1.164 23 residues pruned to eliminate duplicates Z: 16 11.665 2.124 0.268 0.535 0.800 0.733 CA 1.350 16 residues pruned to eliminate duplicates Z: 11 13.178 2.130 0.586 0.830 0.600 0.400 CA 1.546 11 residues pruned to eliminate duplicates Z: 12 17.146 1.957 0.704 0.871 0.909 0.545 CA 1.243 12 residues pruned to eliminate duplicates Z: 20 18.721 2.139 0.577 0.846 0.895 0.632 CA 1.058 20 residues pruned to eliminate duplicates Z: 30 18.406 2.113 0.188 0.477 0.897 0.621 CA 1.554 29 residues pruned to eliminate duplicates Z: 9 10.811 2.140 0.297 0.761 0.875 0.750 CA 1.247 Z: 16 10.015 2.113 0.292 0.798 0.933 0.733 CA 0.781 16 residues pruned to eliminate duplicates Z: 15 13.259 1.913 0.288 0.858 0.929 0.643 CB 1.140 13 residues pruned to eliminate duplicates Z: 24 17.362 2.016 0.406 0.486 0.913 0.696 CA 1.418 24 residues pruned to eliminate duplicates Z: 12 7.032 1.901 -0.197 0.552 0.909 0.818 CA 1.451 12 residues pruned to eliminate duplicates Z: 21 19.787 2.124 0.462 0.484 0.900 0.650 CA 1.609 26 residues pruned to eliminate duplicates Z: 12 14.057 2.114 0.304 0.875 1.000 0.636 CB 1.119 12 residues pruned to eliminate duplicates Z: 28 19.641 2.083 0.517 0.855 0.963 0.370 CA 0.917 20 residues pruned to eliminate duplicates Z: 9 9.322 2.026 0.173 0.605 1.000 0.625 CA 1.255 9 residues pruned to eliminate duplicates Z: 20 12.818 1.961 0.323 0.852 0.895 0.579 CA 0.937 20 residues pruned to eliminate duplicates Z: 28 20.209 2.092 0.538 0.468 0.852 0.667 CB 1.466 29 residues pruned to eliminate duplicates Z: 11 13.295 1.898 0.400 0.689 1.000 0.400 CA 1.330 10 residues pruned to eliminate duplicates Z: 20 9.797 1.822 0.316 0.398 0.737 0.579 CB 1.416 20 residues pruned to eliminate duplicates Z: 27 18.234 2.113 0.186 0.450 0.885 0.577 CA 1.697 28 residues pruned to eliminate duplicates Z: 29 17.654 2.038 0.382 0.425 0.893 0.607 CB 1.434 29 residues pruned to eliminate duplicates Z: 24 20.178 2.067 0.632 0.851 0.913 0.478 CA 1.011 24 residues pruned to eliminate duplicates Z: 10 9.164 1.968 -0.046 0.848 1.000 0.667 CA 1.207 9 residues pruned to eliminate duplicates Z: 20 17.132 1.888 0.478 0.785 0.895 0.316 CA 1.226 20 residues pruned to eliminate duplicates Z: 7 3.745 1.712 0.229 0.472 0.667 0.500 N 1.121 Z: 7 4.797 1.561 0.122 0.733 1.000 0.333 CA 0.907 7 residues pruned to eliminate duplicates Z: 28 20.685 2.107 0.497 0.826 0.926 0.630 CA 1.027 28 residues pruned to eliminate duplicates Z: 11 16.949 2.028 0.471 0.807 1.000 0.800 CA 1.374 10 residues pruned to eliminate duplicates Z: 25 20.516 1.983 0.675 0.870 0.958 0.667 CA 0.960 25 residues pruned to eliminate duplicates 6 1.109 1.422 0.040 0.337 1.000 0.800 CB 0.401 ? Z: 10 5.841 1.868 0.533 0.396 0.778 0.444 CB 0.976 10 residues pruned to eliminate duplicates Z: 16 10.648 2.016 0.248 0.471 0.800 0.600 CA 1.405 16 residues pruned to eliminate duplicates Z: 28 18.166 2.060 0.189 0.849 0.926 0.519 CA 1.143 28 residues pruned to eliminate duplicates Z: 11 10.615 1.983 0.949 0.862 0.800 0.400 CA 0.797 11 residues pruned to eliminate duplicates Z: 7 6.411 2.115 0.013 0.743 0.833 0.333 N 1.180 7 residues pruned to eliminate duplicates Z: 17 8.379 2.071 0.056 0.437 0.750 0.625 CA 1.364 17 residues pruned to eliminate duplicates Z: 10 12.185 1.997 0.335 0.663 0.889 0.778 N 1.475 10 residues pruned to eliminate duplicates Z: 11 11.036 2.057 0.208 0.806 0.900 0.600 CA 1.196 11 residues pruned to eliminate duplicates Z: 11 3.096 1.606 -0.053 0.326 0.700 0.500 O 1.114 Z: 8 5.698 1.626 0.246 0.598 1.000 0.714 CA 0.969 Z: 6 7.535 1.838 0.151 0.846 1.000 0.800 CA 1.184 5 residues pruned to eliminate duplicates Z: 6 2.785 1.709 -0.127 0.375 0.800 0.400 N 1.192 6 residues pruned to eliminate duplicates Z: 10 8.780 2.143 0.435 0.846 0.778 0.556 CA 0.909 10 residues pruned to eliminate duplicates Z: 13 7.906 1.953 -0.092 0.490 0.917 0.583 CA 1.417 13 residues pruned to eliminate duplicates Z: 21 18.664 2.061 0.625 0.869 0.900 0.650 CA 1.011 21 residues pruned to eliminate duplicates Z: 12 12.831 1.889 0.307 0.818 0.909 0.818 N 1.308 12 residues pruned to eliminate duplicates Z: 6 5.041 1.801 0.068 0.803 1.000 0.600 N 0.900 10 residues pruned to eliminate duplicates Z: 14 16.560 2.165 0.267 0.703 1.000 0.846 CA 1.391 14 residues pruned to eliminate duplicates Z: 11 6.218 2.141 0.245 0.616 0.900 0.600 CA 0.735 11 residues pruned to eliminate duplicates Z: 17 14.930 1.971 0.624 0.742 0.875 0.375 CB 1.073 17 residues pruned to eliminate duplicates Z: 20 10.212 2.086 0.072 0.357 0.789 0.474 CB 1.548 20 residues pruned to eliminate duplicates Z: 6 3.895 1.810 -0.236 0.485 1.000 0.800 CA 1.279 Z: 17 17.781 2.019 0.579 0.785 0.875 0.375 CA 1.240 15 residues pruned to eliminate duplicates Z: 6 4.495 1.826 -0.018 0.771 1.000 1.000 CB 0.881 Z: 19 18.847 2.134 0.625 0.907 0.944 0.833 CA 0.964 19 residues pruned to eliminate duplicates Z: 13 16.085 2.095 0.643 0.856 0.833 0.583 CA 1.193 17 residues pruned to eliminate duplicates 6 1.754 1.744 0.168 0.298 0.800 0.400 CB 0.603 ? Z: 13 20.099 2.066 0.827 0.824 0.833 0.333 CB 1.393 14 residues pruned to eliminate duplicates Z: 6 4.920 1.950 0.181 0.703 0.600 0.400 CA 1.323 6 residues pruned to eliminate duplicates Z: 27 17.377 2.125 0.362 0.432 0.885 0.538 CB 1.428 27 residues pruned to eliminate duplicates Z: 8 2.663 1.284 0.468 0.254 0.714 0.286 C 0.992 Z: 6 7.251 1.792 0.370 0.771 0.800 0.400 CA 1.299 6 residues pruned to eliminate duplicates Z: 17 14.601 2.015 0.472 0.897 0.875 0.812 CA 1.007 17 residues pruned to eliminate duplicates Z: 10 7.284 2.045 0.331 0.342 0.778 0.667 CA 1.363 10 residues pruned to eliminate duplicates Z: 15 12.737 1.916 0.450 0.895 0.929 0.429 CB 0.945 15 residues pruned to eliminate duplicates Z: 10 10.902 1.984 0.488 0.597 0.889 0.778 CA 1.263 10 residues pruned to eliminate duplicates Z: 12 5.118 1.579 0.488 0.324 0.727 0.545 N 1.095 6 residues pruned to eliminate duplicates Z: 7 6.310 1.778 0.456 0.449 0.833 0.667 CA 1.259 7 residues pruned to eliminate duplicates Z: 6 3.733 1.510 0.115 0.386 1.000 0.400 O 1.118 Z: 19 9.316 1.935 0.321 0.751 0.833 0.667 CA 0.824 19 residues pruned to eliminate duplicates Z: 9 4.588 1.903 0.036 0.816 0.875 0.125 CA 0.715 9 residues pruned to eliminate duplicates Z: 11 12.951 2.118 0.443 0.645 0.900 0.500 N 1.300 11 residues pruned to eliminate duplicates Z: 31 16.069 1.985 0.426 0.476 0.767 0.500 CB 1.385 28 residues pruned to eliminate duplicates Z: 16 11.063 1.963 0.862 0.807 0.867 0.533 CA 0.690 16 residues pruned to eliminate duplicates Z: 9 10.817 2.165 0.304 0.724 0.875 0.750 CA 1.265 9 residues pruned to eliminate duplicates Z: 11 14.803 2.177 0.403 0.621 0.900 0.600 CA 1.518 11 residues pruned to eliminate duplicates Z: 21 15.193 2.013 0.392 0.529 0.950 0.750 CA 1.239 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 10.998 2.035 0.041 0.593 0.909 0.727 N 1.575 12 residues pruned to eliminate duplicates Z: 27 17.563 2.149 0.199 0.417 0.885 0.500 N 1.648 27 residues pruned to eliminate duplicates Z: 12 9.466 1.991 0.179 0.539 0.909 0.727 CA 1.287 12 residues pruned to eliminate duplicates Z: 31 11.229 2.076 -0.003 0.317 0.800 0.433 CB 1.516 7 residues pruned to eliminate duplicates Z: 6 3.641 1.355 0.904 0.338 0.800 0.600 N 0.941 Z: 9 12.390 2.102 0.435 0.610 0.875 0.625 CA 1.495 9 residues pruned to eliminate duplicates Z: 17 13.201 2.077 0.392 0.523 0.875 0.562 CA 1.276 17 residues pruned to eliminate duplicates Z: 13 14.719 2.158 0.483 0.549 0.917 0.667 CA 1.382 13 residues pruned to eliminate duplicates Z: 16 9.375 2.139 0.174 0.469 0.867 0.533 CA 1.148 16 residues pruned to eliminate duplicates Z: 16 11.562 1.942 0.230 0.522 0.867 0.667 CA 1.410 16 residues pruned to eliminate duplicates Z: 19 14.439 1.995 0.429 0.463 0.944 0.556 CA 1.313 19 residues pruned to eliminate duplicates Z: 38 18.085 1.823 0.336 0.624 0.919 0.486 CB 1.183 30 residues pruned to eliminate duplicates Z: 29 24.630 2.083 0.539 0.860 0.964 0.750 CA 1.107 28 residues pruned to eliminate duplicates Z: 7 5.314 1.776 0.433 0.751 0.667 0.333 CA 1.022 7 residues pruned to eliminate duplicates Z: 38 18.222 1.993 0.337 0.623 0.946 0.568 CA 1.058 32 residues pruned to eliminate duplicates Z: 19 17.578 2.153 0.589 0.795 0.944 0.556 CA 0.990 19 residues pruned to eliminate duplicates Z: 26 16.788 2.094 0.455 0.771 0.880 0.600 CA 0.986 26 residues pruned to eliminate duplicates Z: 22 17.258 2.071 0.467 0.827 0.952 0.714 CA 0.981 22 residues pruned to eliminate duplicates Z: 35 19.316 2.085 0.241 0.694 0.941 0.471 CA 1.139 35 residues pruned to eliminate duplicates Z: 33 21.691 2.097 0.500 0.713 0.875 0.531 CA 1.149 33 residues pruned to eliminate duplicates Z: 34 17.880 2.103 0.326 0.660 0.879 0.424 CA 1.095 34 residues pruned to eliminate duplicates Z: 35 18.648 2.051 0.382 0.661 0.853 0.382 CA 1.140 35 residues pruned to eliminate duplicates Z: 24 14.161 2.109 0.228 0.805 0.870 0.565 CA 1.005 24 residues pruned to eliminate duplicates Z: 20 17.744 2.140 0.403 0.828 0.895 0.632 CA 1.141 20 residues pruned to eliminate duplicates Z: 33 15.680 2.061 0.385 0.647 0.844 0.531 CA 1.003 33 residues pruned to eliminate duplicates Z: 23 14.888 2.081 0.273 0.757 0.864 0.591 CA 1.104 23 residues pruned to eliminate duplicates Z: 36 16.737 2.047 0.481 0.610 0.886 0.514 CA 0.950 36 residues pruned to eliminate duplicates Z: 16 17.146 2.121 0.440 0.829 0.933 0.333 CA 1.169 16 residues pruned to eliminate duplicates Z: 37 21.291 2.033 0.493 0.670 0.861 0.417 CA 1.161 37 residues pruned to eliminate duplicates Z: 21 15.154 2.036 0.620 0.602 0.850 0.250 CA 1.097 21 residues pruned to eliminate duplicates Z: 25 19.841 2.081 0.578 0.824 0.833 0.458 CA 1.118 25 residues pruned to eliminate duplicates Z: 20 15.399 2.056 0.454 0.618 0.947 0.421 CA 1.116 20 residues pruned to eliminate duplicates Z: 19 13.132 2.042 0.538 0.570 0.833 0.333 CA 1.105 19 residues pruned to eliminate duplicates Z: 20 14.619 2.058 0.533 0.590 0.842 0.368 CA 1.158 20 residues pruned to eliminate duplicates Z: 22 15.149 2.063 0.307 0.644 0.857 0.476 CA 1.251 22 residues pruned to eliminate duplicates Z: 30 17.301 2.086 0.480 0.680 0.828 0.310 CA 1.065 30 residues pruned to eliminate duplicates Z: 21 17.274 2.086 0.558 0.622 0.950 0.500 CA 1.115 21 residues pruned to eliminate duplicates Z: 34 20.089 2.142 0.495 0.672 0.818 0.455 CA 1.139 34 residues pruned to eliminate duplicates Z: 19 16.748 2.158 0.471 0.649 0.889 0.444 CA 1.218 20 residues pruned to eliminate duplicates Z: 28 18.052 2.045 0.600 0.740 0.926 0.407 CA 0.925 28 residues pruned to eliminate duplicates Z: 34 22.916 2.122 0.512 0.656 0.909 0.303 CA 1.183 34 residues pruned to eliminate duplicates Z: 25 18.499 2.043 0.605 0.858 0.917 0.625 CA 0.925 25 residues pruned to eliminate duplicates Z: 16 11.610 2.121 0.329 0.782 0.933 0.400 CA 0.889 16 residues pruned to eliminate duplicates Z: 17 13.117 2.076 0.529 0.863 0.938 0.438 CA 0.809 17 residues pruned to eliminate duplicates Z: 26 18.116 1.993 0.667 0.804 0.880 0.480 CA 0.951 26 residues pruned to eliminate duplicates Z: 12 10.351 1.966 0.654 0.661 1.000 0.273 CA 0.827 11 residues pruned to eliminate duplicates Z: 28 22.569 2.056 0.520 0.834 0.926 0.556 CA 1.125 28 residues pruned to eliminate duplicates Z: 28 23.267 2.159 0.643 0.811 0.852 0.407 CA 1.130 29 residues pruned to eliminate duplicates Z: 25 24.695 2.068 0.688 0.908 0.958 0.417 CA 1.070 25 residues pruned to eliminate duplicates Z: 30 25.633 2.012 0.811 0.812 0.966 0.517 CA 1.031 29 residues pruned to eliminate duplicates Z: 21 25.343 2.020 0.645 0.822 1.000 0.500 CA 1.289 21 residues pruned to eliminate duplicates Z: 19 22.696 2.176 0.649 0.800 0.833 0.500 CA 1.376 19 residues pruned to eliminate duplicates Z: 22 19.784 2.155 0.586 0.848 0.810 0.524 CA 1.157 22 residues pruned to eliminate duplicates Z: 29 23.608 2.073 0.556 0.802 0.929 0.500 CA 1.144 29 residues pruned to eliminate duplicates Z: 27 21.284 2.148 0.637 0.827 0.808 0.385 CA 1.108 27 residues pruned to eliminate duplicates Z: 17 19.598 2.200 0.583 0.832 0.750 0.500 CA 1.408 17 residues pruned to eliminate duplicates Z: 13 18.399 2.161 0.683 0.752 0.917 0.333 CA 1.272 13 residues pruned to eliminate duplicates Z: 13 15.406 2.042 0.609 0.797 0.917 0.750 CA 1.139 13 residues pruned to eliminate duplicates Z: 15 14.881 2.144 0.537 0.774 0.786 0.357 CA 1.205 15 residues pruned to eliminate duplicates Z: 29 23.226 2.059 0.561 0.877 0.929 0.321 CA 1.068 29 residues pruned to eliminate duplicates Z: 15 14.691 2.081 0.499 0.709 0.857 0.357 CA 1.215 15 residues pruned to eliminate duplicates Z: 16 18.901 2.089 0.650 0.712 0.867 0.200 CA 1.348 16 residues pruned to eliminate duplicates Z: 20 17.208 2.090 0.621 0.745 0.789 0.316 CA 1.186 20 residues pruned to eliminate duplicates Z: 15 13.499 2.078 0.416 0.716 0.857 0.500 CA 1.177 15 residues pruned to eliminate duplicates Z: 17 17.858 2.060 0.685 0.639 0.875 0.250 CA 1.291 17 residues pruned to eliminate duplicates Z: 13 7.659 1.922 0.439 0.441 0.667 0.250 CA 1.274 13 residues pruned to eliminate duplicates Z: 10 10.903 1.803 0.888 0.575 0.889 0.667 CB 1.117 8 residues pruned to eliminate duplicates 6 1.598 1.187 0.964 0.473 0.800 0.400 N 0.394 ? Z: 6 5.699 1.746 0.631 0.421 0.800 0.400 CA 1.215 6 residues pruned to eliminate duplicates Z: 19 17.897 2.209 0.260 0.438 0.944 0.611 CA 1.711 22 residues pruned to eliminate duplicates Z: 6 4.103 1.751 0.279 0.462 0.800 0.800 CB 1.065 6 residues pruned to eliminate duplicates Z: 28 19.989 2.117 0.427 0.507 0.852 0.667 CB 1.485 28 residues pruned to eliminate duplicates Z: 22 19.733 2.115 0.479 0.506 0.905 0.714 CA 1.513 22 residues pruned to eliminate duplicates Z: 16 12.454 2.102 0.223 0.432 0.933 0.667 N 1.438 16 residues pruned to eliminate duplicates Z: 15 14.119 2.193 0.288 0.520 0.857 0.714 CA 1.528 15 residues pruned to eliminate duplicates Z: 15 8.128 1.960 0.183 0.297 0.714 0.357 O 1.645 18 residues pruned to eliminate duplicates Z: 6 5.036 1.524 0.805 0.431 1.000 0.600 N 0.879 6 residues pruned to eliminate duplicates Z: 29 20.432 2.092 0.373 0.460 0.893 0.571 CB 1.568 29 residues pruned to eliminate duplicates Z: 11 6.876 1.965 -0.028 0.295 0.900 0.200 CB 1.591 11 residues pruned to eliminate duplicates Z: 30 19.655 2.058 0.391 0.429 0.897 0.655 CB 1.532 30 residues pruned to eliminate duplicates Z: 11 7.452 1.908 0.379 0.306 0.800 0.300 CB 1.388 11 residues pruned to eliminate duplicates Z: 11 5.571 1.850 0.190 0.264 0.700 0.200 CA 1.497 11 residues pruned to eliminate duplicates Z: 11 6.365 1.888 0.137 0.181 0.900 0.300 N 1.530 11 residues pruned to eliminate duplicates Z: 29 16.704 1.926 0.391 0.523 0.964 0.536 CA 1.194 29 residues pruned to eliminate duplicates Z: 10 14.015 2.207 0.411 0.733 0.889 0.778 CA 1.369 10 residues pruned to eliminate duplicates Z: 11 12.343 2.023 0.258 0.813 1.000 0.600 CA 1.169 11 residues pruned to eliminate duplicates Z: 12 12.987 1.955 0.503 0.734 0.909 0.727 CA 1.187 11 residues pruned to eliminate duplicates Z: 11 15.561 2.135 0.362 0.747 1.000 0.800 CA 1.357 11 residues pruned to eliminate duplicates Z: 12 12.884 2.021 0.501 0.779 0.818 0.727 CA 1.223 12 residues pruned to eliminate duplicates Z: 10 11.681 2.146 0.381 0.763 0.778 0.778 CA 1.337 11 residues pruned to eliminate duplicates Z: 11 11.852 2.078 0.367 0.788 0.900 0.800 CA 1.138 11 residues pruned to eliminate duplicates Z: 11 10.938 2.125 0.384 0.666 0.800 0.600 CA 1.261 11 residues pruned to eliminate duplicates Z: 11 15.517 2.129 0.475 0.778 0.900 0.700 CA 1.359 11 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 17 B: 30 C: 34 D: 29 E: 29 F: 11 CC for partial structure against native data = 14.44 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.600, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.627, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.727, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.744, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.754, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.757, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.759, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.760, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.760, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1563 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 7.087 1.955 -0.025 0.438 0.923 0.538 CB 1.192 B: 12 13.309 2.141 0.492 0.615 0.818 0.636 CA 1.377 C: 16 13.966 2.063 0.314 0.489 0.933 0.600 CA 1.442 D: 20 17.422 2.201 0.304 0.440 0.895 0.579 CB 1.655 E: 6 3.434 1.911 -0.016 0.630 1.000 1.000 CB 0.723 F: 12 10.766 2.047 0.274 0.729 0.636 0.455 CB 1.593 G: 14 7.882 1.927 0.256 0.300 0.692 0.385 CA 1.631 11 residues pruned to eliminate duplicates H: 11 9.134 2.160 0.069 0.468 0.900 0.600 CB 1.436 13 residues pruned to eliminate duplicates I: 15 12.972 1.806 0.508 0.531 0.857 0.714 CA 1.440 15 residues pruned to eliminate duplicates J: 20 12.196 2.105 0.148 0.792 0.895 0.684 CB 1.002 K: 15 11.765 1.840 0.373 0.555 1.000 0.571 CB 1.180 13 residues pruned to eliminate duplicates L: 11 9.676 2.103 0.058 0.826 0.900 0.600 CA 1.152 M: 19 17.911 2.171 0.451 0.855 0.944 0.833 CB 1.047 14 residues pruned to eliminate duplicates N: 28 14.972 2.118 0.170 0.393 0.852 0.593 CB 1.528 26 residues pruned to eliminate duplicates O: 19 17.257 2.023 0.551 0.819 0.722 0.444 CB 1.360 12 residues pruned to eliminate duplicates P: 10 6.458 2.063 0.052 0.444 1.000 0.556 CA 1.051 6 residues pruned to eliminate duplicates Q: 18 12.432 1.979 0.517 0.806 0.647 0.294 CB 1.189 18 residues pruned to eliminate duplicates R: 10 10.087 2.113 0.139 0.780 0.889 0.444 CA 1.228 11 residues pruned to eliminate duplicates S: 10 9.700 2.075 0.174 0.569 0.889 0.556 CB 1.398 11 residues pruned to eliminate duplicates T: 21 16.259 2.054 0.408 0.518 0.900 0.650 CA 1.372 24 residues pruned to eliminate duplicates U: 20 12.810 2.110 0.244 0.402 0.737 0.474 CB 1.684 20 residues pruned to eliminate duplicates V: 13 6.337 2.039 0.079 0.256 0.833 0.583 CA 1.319 13 residues pruned to eliminate duplicates W: 6 5.832 1.674 0.175 0.624 1.000 0.600 CB 1.179 X: 22 15.526 2.113 0.294 0.872 1.000 0.714 CA 0.903 22 residues pruned to eliminate duplicates Y: 19 17.759 1.972 0.633 0.796 0.778 0.556 CA 1.289 20 residues pruned to eliminate duplicates Z: 13 12.442 2.037 0.399 0.590 0.833 0.583 CA 1.388 13 residues pruned to eliminate duplicates Z: 17 18.635 2.114 0.486 0.885 0.875 0.500 CB 1.223 14 residues pruned to eliminate duplicates Z: 7 2.977 1.173 0.261 0.705 0.833 0.833 CA 0.818 Z: 14 11.657 2.141 0.104 0.497 0.923 0.538 CA 1.486 14 residues pruned to eliminate duplicates Z: 9 8.969 2.102 0.326 0.857 1.000 0.750 CA 0.838 9 residues pruned to eliminate duplicates Z: 10 7.347 2.155 -0.024 0.690 0.667 0.333 CA 1.468 10 residues pruned to eliminate duplicates Z: 19 18.815 2.122 0.521 0.829 0.833 0.611 CA 1.241 19 residues pruned to eliminate duplicates Z: 18 18.179 2.106 0.431 0.883 0.824 0.647 CA 1.285 17 residues pruned to eliminate duplicates Z: 23 16.168 2.072 0.466 0.451 0.864 0.682 CB 1.381 14 residues pruned to eliminate duplicates Z: 27 21.644 2.157 0.415 0.839 0.923 0.577 CA 1.125 26 residues pruned to eliminate duplicates Z: 7 2.333 1.718 -0.132 0.513 0.833 0.500 CB 0.757 Z: 30 16.958 2.049 0.221 0.807 0.931 0.586 CA 1.034 30 residues pruned to eliminate duplicates Z: 29 20.763 2.119 0.520 0.434 0.857 0.536 CB 1.522 29 residues pruned to eliminate duplicates Z: 29 26.740 2.128 0.514 0.849 0.929 0.536 CA 1.252 29 residues pruned to eliminate duplicates Z: 21 16.116 2.153 0.301 0.438 0.850 0.550 CA 1.613 21 residues pruned to eliminate duplicates Z: 22 19.205 2.109 0.514 0.880 1.000 0.571 CA 0.951 22 residues pruned to eliminate duplicates Z: 15 12.896 2.085 0.128 0.576 0.857 0.643 CA 1.589 15 residues pruned to eliminate duplicates Z: 9 8.188 1.962 0.622 0.907 1.000 0.500 CA 0.647 4 residues pruned to eliminate duplicates Z: 7 5.112 1.558 0.094 0.777 0.833 0.500 CB 1.151 6 residues pruned to eliminate duplicates Z: 11 12.468 2.170 0.250 0.557 0.900 0.700 CB 1.528 11 residues pruned to eliminate duplicates Z: 6 8.512 1.939 0.233 0.765 0.800 0.200 CB 1.574 6 residues pruned to eliminate duplicates Z: 17 16.644 2.093 0.567 0.915 0.938 0.812 CA 0.957 17 residues pruned to eliminate duplicates Z: 11 10.698 2.167 0.034 0.795 0.800 0.600 CA 1.457 10 residues pruned to eliminate duplicates Z: 6 2.869 1.681 0.212 0.704 0.800 0.400 CA 0.654 6 residues pruned to eliminate duplicates Z: 27 10.156 2.031 -0.037 0.356 0.808 0.615 CB 1.474 27 residues pruned to eliminate duplicates Z: 24 11.911 2.020 0.234 0.347 0.870 0.478 CA 1.354 24 residues pruned to eliminate duplicates Z: 8 8.843 2.160 0.097 0.729 1.000 0.571 CA 1.148 8 residues pruned to eliminate duplicates Z: 13 9.367 2.080 -0.106 0.581 0.917 0.833 CA 1.467 13 residues pruned to eliminate duplicates Z: 17 11.500 2.009 0.492 0.414 0.875 0.500 CA 1.200 17 residues pruned to eliminate duplicates Z: 8 10.100 1.873 0.276 0.680 1.000 0.714 CA 1.354 Z: 18 12.221 1.996 0.190 0.428 0.882 0.529 CB 1.524 18 residues pruned to eliminate duplicates Z: 29 23.811 2.110 0.435 0.826 1.000 0.536 CA 1.121 29 residues pruned to eliminate duplicates Z: 13 12.754 2.112 0.287 0.556 0.917 0.667 CA 1.400 13 residues pruned to eliminate duplicates Z: 17 15.176 1.932 0.613 0.842 0.688 0.438 CB 1.319 24 residues pruned to eliminate duplicates Z: 19 14.366 1.997 0.448 0.801 0.833 0.500 CA 1.079 19 residues pruned to eliminate duplicates Z: 19 14.624 2.120 0.146 0.830 0.833 0.611 CA 1.281 19 residues pruned to eliminate duplicates Z: 16 12.676 2.108 0.361 0.767 0.933 0.467 CB 0.965 16 residues pruned to eliminate duplicates Z: 14 6.971 1.856 -0.155 0.537 1.000 0.538 CB 1.188 14 residues pruned to eliminate duplicates Z: 24 17.472 2.022 0.251 0.842 1.000 0.783 CA 1.073 24 residues pruned to eliminate duplicates Z: 24 18.648 2.106 0.304 0.840 1.000 0.870 CA 1.056 24 residues pruned to eliminate duplicates Z: 21 18.115 1.997 0.866 0.866 0.950 0.650 CA 0.838 21 residues pruned to eliminate duplicates Z: 21 18.065 1.920 0.493 0.829 0.750 0.350 CA 1.414 21 residues pruned to eliminate duplicates Z: 36 26.366 2.031 0.661 0.694 0.943 0.486 CB 1.174 31 residues pruned to eliminate duplicates Z: 10 12.120 2.051 0.258 0.713 1.000 0.667 N 1.290 10 residues pruned to eliminate duplicates Z: 29 20.010 2.056 0.308 0.862 0.964 0.607 CB 1.071 29 residues pruned to eliminate duplicates Z: 6 2.447 1.472 0.302 0.501 0.800 0.600 CB 0.713 Z: 6 4.006 1.714 -0.088 0.599 1.000 0.400 CB 1.042 Z: 27 19.827 2.008 0.409 0.884 1.000 0.654 CA 0.993 27 residues pruned to eliminate duplicates Z: 27 23.328 2.000 0.720 0.829 1.000 0.577 CA 1.000 25 residues pruned to eliminate duplicates Z: 10 2.933 1.755 0.333 0.219 0.444 0.333 CB 1.308 7 residues pruned to eliminate duplicates Z: 8 5.495 1.624 0.528 0.364 0.857 0.429 CB 1.130 8 residues pruned to eliminate duplicates Z: 10 5.685 1.975 0.037 0.792 0.778 0.778 CA 0.921 10 residues pruned to eliminate duplicates Z: 31 18.361 2.072 0.378 0.803 0.733 0.400 CA 1.228 31 residues pruned to eliminate duplicates Z: 22 18.452 2.119 0.483 0.869 0.905 0.667 CA 1.035 22 residues pruned to eliminate duplicates Z: 12 7.170 1.633 0.384 0.412 0.909 0.545 N 1.154 12 residues pruned to eliminate duplicates Z: 7 2.159 1.565 0.195 0.083 0.667 0.500 N 1.212 Z: 28 19.076 2.107 0.419 0.453 0.852 0.519 CB 1.513 28 residues pruned to eliminate duplicates Z: 7 4.341 1.808 0.035 0.491 0.833 0.500 CB 1.147 Z: 11 10.684 2.028 0.070 0.786 1.000 0.500 CA 1.211 11 residues pruned to eliminate duplicates Z: 19 10.707 1.852 0.323 0.350 0.944 0.444 N 1.284 19 residues pruned to eliminate duplicates Z: 7 5.642 1.760 0.294 0.442 0.833 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 7 5.105 1.951 -0.016 0.714 0.833 0.333 CA 1.073 7 residues pruned to eliminate duplicates Z: 8 9.330 2.009 0.099 0.709 1.000 0.714 CA 1.322 8 residues pruned to eliminate duplicates Z: 18 11.454 1.942 0.205 0.392 0.824 0.706 CA 1.616 18 residues pruned to eliminate duplicates Z: 25 19.525 2.146 0.366 0.804 1.000 0.500 CA 1.042 25 residues pruned to eliminate duplicates Z: 30 22.078 2.146 0.640 0.776 0.862 0.517 CA 1.059 30 residues pruned to eliminate duplicates Z: 6 2.940 1.740 0.252 0.308 0.800 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 11 9.661 2.080 0.174 0.753 0.800 0.500 CA 1.249 11 residues pruned to eliminate duplicates Z: 17 13.134 1.877 0.225 0.503 1.000 0.688 CA 1.424 17 residues pruned to eliminate duplicates Z: 15 9.021 2.022 0.201 0.812 0.714 0.429 CA 1.059 15 residues pruned to eliminate duplicates Z: 18 5.723 1.642 0.170 0.379 0.765 0.412 CB 1.074 Z: 19 22.080 2.107 0.717 0.863 0.944 0.667 CA 1.117 19 residues pruned to eliminate duplicates Z: 8 8.695 2.023 0.400 0.666 0.857 0.714 N 1.161 8 residues pruned to eliminate duplicates 6 1.439 1.261 0.284 0.182 0.600 0.200 CA 0.972 ? Z: 7 4.109 1.848 0.049 0.346 0.833 0.500 N 1.228 7 residues pruned to eliminate duplicates Z: 14 8.843 1.747 0.371 0.837 0.923 0.538 CA 0.829 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 7.427 1.991 0.401 0.434 0.833 0.500 CA 0.988 12 residues pruned to eliminate duplicates Z: 6 4.380 1.825 0.528 0.435 1.000 0.800 CA 0.751 6 residues pruned to eliminate duplicates Z: 12 6.516 1.975 0.310 0.441 0.818 0.636 CA 0.986 12 residues pruned to eliminate duplicates Z: 12 13.831 2.208 0.472 0.621 0.818 0.636 CA 1.399 12 residues pruned to eliminate duplicates Z: 11 11.052 2.144 0.216 0.601 0.900 0.600 CA 1.353 11 residues pruned to eliminate duplicates Z: 12 9.977 2.087 0.223 0.549 0.909 0.818 CA 1.236 12 residues pruned to eliminate duplicates Z: 11 15.649 2.150 0.438 0.653 1.000 0.700 CA 1.389 11 residues pruned to eliminate duplicates Z: 13 11.157 2.160 0.256 0.583 0.750 0.500 CA 1.462 13 residues pruned to eliminate duplicates Z: 14 13.322 1.936 0.498 0.558 0.846 0.538 CA 1.423 14 residues pruned to eliminate duplicates Z: 28 13.109 2.112 0.024 0.375 0.852 0.556 CA 1.565 10 residues pruned to eliminate duplicates Z: 6 4.517 1.657 0.532 0.299 1.000 0.400 CA 0.996 6 residues pruned to eliminate duplicates Z: 17 10.684 2.042 0.235 0.441 0.812 0.688 CA 1.385 16 residues pruned to eliminate duplicates Z: 6 2.239 1.884 0.038 0.231 0.600 0.400 CA 1.167 Z: 6 3.377 1.285 0.750 0.323 0.800 0.400 N 1.020 Z: 29 13.980 2.091 0.086 0.405 0.821 0.536 CB 1.566 27 residues pruned to eliminate duplicates Z: 6 3.960 1.768 0.153 0.301 1.000 0.400 N 1.084 Z: 30 12.877 2.109 0.034 0.365 0.828 0.586 CB 1.532 30 residues pruned to eliminate duplicates Z: 10 8.369 2.233 -0.023 0.461 0.889 0.667 CB 1.497 16 residues pruned to eliminate duplicates Z: 12 8.665 2.211 0.072 0.417 0.818 0.455 CB 1.469 12 residues pruned to eliminate duplicates Z: 24 12.728 2.165 0.005 0.375 0.870 0.609 CB 1.603 11 residues pruned to eliminate duplicates Z: 6 2.646 1.542 0.060 0.297 0.800 0.200 N 1.136 6 residues pruned to eliminate duplicates Z: 29 17.707 2.154 0.339 0.402 0.857 0.607 CA 1.500 29 residues pruned to eliminate duplicates Z: 32 17.097 1.975 0.399 0.689 0.903 0.452 CA 1.035 32 residues pruned to eliminate duplicates Z: 28 22.849 2.146 0.667 0.767 0.926 0.556 CA 1.048 28 residues pruned to eliminate duplicates Z: 35 15.655 1.987 0.360 0.635 0.882 0.618 CA 0.993 35 residues pruned to eliminate duplicates Z: 25 18.759 2.094 0.459 0.793 0.958 0.583 CA 1.012 25 residues pruned to eliminate duplicates Z: 26 23.383 2.177 0.446 0.851 0.960 0.680 CA 1.146 26 residues pruned to eliminate duplicates Z: 21 21.181 2.186 0.641 0.864 0.900 0.700 CA 1.076 21 residues pruned to eliminate duplicates Z: 35 21.727 2.108 0.481 0.665 0.941 0.529 CA 1.088 35 residues pruned to eliminate duplicates Z: 26 22.169 2.127 0.511 0.815 0.920 0.640 CA 1.141 26 residues pruned to eliminate duplicates Z: 35 15.585 2.071 0.263 0.697 0.882 0.529 CA 0.967 35 residues pruned to eliminate duplicates Z: 22 13.331 2.120 0.500 0.841 0.905 0.571 CA 0.754 22 residues pruned to eliminate duplicates Z: 29 25.020 2.114 0.701 0.802 0.929 0.643 CA 1.088 29 residues pruned to eliminate duplicates Z: 32 18.722 2.018 0.612 0.664 0.935 0.516 CA 0.949 32 residues pruned to eliminate duplicates Z: 27 17.374 2.137 0.264 0.808 0.962 0.615 CA 1.003 27 residues pruned to eliminate duplicates Z: 34 22.820 2.130 0.421 0.708 0.970 0.606 CA 1.120 34 residues pruned to eliminate duplicates Z: 34 17.694 2.093 0.339 0.707 0.909 0.485 CA 1.002 34 residues pruned to eliminate duplicates Z: 31 21.485 2.058 0.682 0.708 0.933 0.500 CA 1.005 31 residues pruned to eliminate duplicates Z: 25 18.128 2.129 0.601 0.745 0.833 0.375 CA 1.046 25 residues pruned to eliminate duplicates Z: 32 15.979 2.139 0.385 0.676 0.871 0.516 CA 0.946 32 residues pruned to eliminate duplicates Z: 30 18.188 2.071 0.461 0.669 0.828 0.414 CA 1.153 30 residues pruned to eliminate duplicates Z: 35 19.564 2.090 0.430 0.644 0.912 0.529 CA 1.076 35 residues pruned to eliminate duplicates Z: 33 22.879 2.186 0.515 0.682 0.875 0.531 CA 1.181 33 residues pruned to eliminate duplicates Z: 27 15.594 1.992 0.503 0.752 0.808 0.308 CA 1.010 27 residues pruned to eliminate duplicates Z: 48 20.632 2.048 0.427 0.553 0.872 0.426 CA 1.121 53 residues pruned to eliminate duplicates Z: 16 18.441 2.076 0.455 0.867 0.933 0.667 CB 1.236 16 residues pruned to eliminate duplicates Z: 34 22.276 2.059 0.595 0.673 0.848 0.485 CA 1.187 34 residues pruned to eliminate duplicates Z: 33 24.657 2.174 0.507 0.720 0.938 0.531 CA 1.163 33 residues pruned to eliminate duplicates Z: 34 22.022 2.140 0.579 0.711 0.848 0.424 CA 1.104 34 residues pruned to eliminate duplicates Z: 28 22.067 2.145 0.742 0.747 0.815 0.519 CA 1.119 28 residues pruned to eliminate duplicates Z: 35 21.027 2.077 0.505 0.689 0.853 0.294 CA 1.138 35 residues pruned to eliminate duplicates Z: 34 21.674 2.090 0.573 0.676 0.788 0.394 CB 1.238 34 residues pruned to eliminate duplicates Z: 33 24.934 2.152 0.648 0.708 0.812 0.469 CA 1.267 33 residues pruned to eliminate duplicates Z: 15 10.825 1.796 0.616 0.657 0.929 0.714 CA 0.928 13 residues pruned to eliminate duplicates Z: 11 6.979 1.883 0.605 0.820 0.900 0.400 CA 0.615 11 residues pruned to eliminate duplicates Z: 11 9.454 1.886 0.675 0.777 1.000 0.700 CA 0.741 11 residues pruned to eliminate duplicates Z: 8 6.705 2.009 0.386 0.674 1.000 0.857 CA 0.775 8 residues pruned to eliminate duplicates Z: 30 23.831 1.972 0.600 0.849 0.966 0.552 CA 1.076 30 residues pruned to eliminate duplicates Z: 28 20.153 1.972 0.721 0.686 0.963 0.556 CA 1.001 28 residues pruned to eliminate duplicates Z: 12 11.602 2.120 0.402 0.872 0.909 0.273 CA 0.943 12 residues pruned to eliminate duplicates Z: 29 26.170 2.113 0.633 0.824 0.929 0.536 CA 1.165 29 residues pruned to eliminate duplicates Z: 30 20.033 2.053 0.533 0.827 0.862 0.517 CA 1.034 30 residues pruned to eliminate duplicates Z: 29 25.994 2.116 0.684 0.834 0.929 0.464 CA 1.112 30 residues pruned to eliminate duplicates Z: 11 9.564 2.125 0.594 0.875 0.900 0.300 CA 0.722 11 residues pruned to eliminate duplicates Z: 28 24.718 2.120 0.604 0.829 0.889 0.444 CA 1.184 28 residues pruned to eliminate duplicates Z: 21 20.788 2.034 0.537 0.767 0.900 0.550 CA 1.305 21 residues pruned to eliminate duplicates Z: 18 17.815 2.056 0.492 0.802 0.824 0.647 CA 1.313 18 residues pruned to eliminate duplicates Z: 19 16.162 2.200 0.364 0.815 0.722 0.556 CA 1.337 19 residues pruned to eliminate duplicates Z: 20 17.134 2.130 0.622 0.726 0.737 0.526 CA 1.260 20 residues pruned to eliminate duplicates Z: 17 21.577 2.191 0.653 0.828 0.812 0.625 CA 1.380 17 residues pruned to eliminate duplicates Z: 21 19.596 2.062 0.677 0.754 0.750 0.350 CB 1.347 21 residues pruned to eliminate duplicates Z: 28 15.617 1.995 0.382 0.773 0.778 0.259 CA 1.101 28 residues pruned to eliminate duplicates Z: 24 18.395 2.133 0.764 0.819 0.696 0.391 CA 1.112 24 residues pruned to eliminate duplicates Z: 10 9.412 1.885 0.470 0.589 0.778 0.333 N 1.336 10 residues pruned to eliminate duplicates Z: 9 14.904 2.179 0.505 0.737 0.750 0.375 CB 1.733 9 residues pruned to eliminate duplicates Z: 9 9.364 1.900 0.848 0.512 0.750 0.375 CA 1.243 9 residues pruned to eliminate duplicates Z: 16 19.686 2.092 0.808 0.713 0.800 0.267 CA 1.384 16 residues pruned to eliminate duplicates Z: 21 18.706 2.015 0.740 0.830 0.800 0.350 CA 1.121 20 residues pruned to eliminate duplicates Z: 11 11.611 2.066 0.289 0.715 0.700 0.200 CB 1.621 11 residues pruned to eliminate duplicates Z: 6 3.981 1.963 0.106 0.506 0.800 0.200 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 4.481 1.818 0.344 0.404 0.800 0.200 CA 1.135 6 residues pruned to eliminate duplicates Z: 29 22.919 2.174 0.491 0.457 0.857 0.500 CB 1.629 30 residues pruned to eliminate duplicates 6 1.709 1.570 -0.087 0.436 0.800 0.800 CB 0.713 ? Z: 7 4.800 1.674 0.529 0.423 0.833 0.333 CA 0.995 7 residues pruned to eliminate duplicates Z: 14 16.326 2.184 0.378 0.573 1.000 0.769 CA 1.403 14 residues pruned to eliminate duplicates Z: 29 21.159 2.146 0.448 0.416 0.893 0.643 CB 1.572 29 residues pruned to eliminate duplicates Z: 13 11.647 2.131 0.410 0.375 0.750 0.333 CB 1.705 10 residues pruned to eliminate duplicates Z: 6 2.831 1.711 -0.043 0.437 0.600 0.000 CB 1.376 6 residues pruned to eliminate duplicates Z: 11 14.353 2.192 0.381 0.765 0.900 0.600 CA 1.317 11 residues pruned to eliminate duplicates Z: 7 6.839 2.137 -0.078 0.739 0.833 0.667 N 1.372 7 residues pruned to eliminate duplicates Z: 11 11.963 2.104 0.330 0.713 0.800 0.800 CA 1.394 11 residues pruned to eliminate duplicates Z: 11 11.216 2.108 0.317 0.685 0.800 0.300 CA 1.348 11 residues pruned to eliminate duplicates Z: 12 13.787 2.053 0.380 0.737 0.909 0.545 CA 1.305 12 residues pruned to eliminate duplicates Z: 11 13.027 2.142 0.495 0.709 0.800 0.600 CA 1.330 11 residues pruned to eliminate duplicates Z: 13 10.890 1.933 0.319 0.690 0.917 0.583 CA 1.130 13 residues pruned to eliminate duplicates Z: 12 13.589 2.074 0.441 0.690 0.909 0.636 CA 1.268 12 residues pruned to eliminate duplicates Z: 11 13.010 2.174 0.457 0.728 0.800 0.600 CA 1.322 11 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 30 B: 48 C: 28 D: 29 E: 11 CC for partial structure against native data = 13.92 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.604, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.631, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.732, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.747, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.752, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.755, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.757, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.758, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.758, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.758, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1584 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 11.232 1.993 0.090 0.333 0.781 0.594 CB 1.404 B: 9 7.405 2.022 0.337 0.797 0.750 0.625 CB 0.996 C: 29 23.222 2.204 0.533 0.425 0.857 0.571 CB 1.637 D: 9 3.957 1.800 0.423 0.576 0.750 0.750 CB 0.677 E: 16 12.711 2.191 -0.045 0.484 0.933 0.600 CB 1.708 6 residues pruned to eliminate duplicates F: 15 11.047 1.940 0.354 0.441 0.857 0.643 N 1.393 15 residues pruned to eliminate duplicates G: 11 13.986 2.104 0.280 0.801 1.000 0.600 CA 1.262 H: 19 12.554 2.099 0.096 0.420 0.889 0.444 CA 1.572 20 residues pruned to eliminate duplicates I: 10 4.264 1.947 0.159 0.280 0.889 0.556 CA 0.909 J: 9 10.026 1.973 0.252 0.718 0.750 0.750 CB 1.570 K: 25 12.975 2.080 0.383 0.777 0.833 0.625 CA 0.865 9 residues pruned to eliminate duplicates L: 15 7.985 1.893 0.192 0.291 0.786 0.357 CA 1.522 10 residues pruned to eliminate duplicates M: 11 6.889 1.960 0.289 0.532 0.800 0.700 CA 1.044 7 residues pruned to eliminate duplicates N: 10 11.726 1.920 0.608 0.560 1.000 0.778 CA 1.194 10 residues pruned to eliminate duplicates O: 12 10.781 2.031 -0.025 0.792 0.909 0.818 CA 1.397 11 residues pruned to eliminate duplicates P: 40 17.399 1.934 0.503 0.563 0.846 0.462 CB 1.066 34 residues pruned to eliminate duplicates Q: 7 7.631 1.775 0.319 0.693 1.000 0.667 CB 1.115 R: 18 12.727 2.136 0.327 0.862 1.000 0.824 CA 0.800 18 residues pruned to eliminate duplicates S: 28 19.089 2.080 0.452 0.809 0.889 0.370 CB 1.046 28 residues pruned to eliminate duplicates T: 30 12.991 2.076 0.198 0.327 0.793 0.448 CA 1.478 27 residues pruned to eliminate duplicates U: 9 5.728 1.733 0.244 0.420 0.750 0.375 CA 1.361 V: 13 4.456 1.557 0.702 0.236 0.833 0.500 CB 0.791 13 residues pruned to eliminate duplicates W: 7 4.460 2.010 -0.099 0.488 0.833 0.667 CB 1.222 X: 16 15.340 2.242 0.252 0.873 1.000 0.800 CB 1.027 16 residues pruned to eliminate duplicates Y: 22 22.933 2.037 0.445 0.819 0.905 0.619 CB 1.425 9 residues pruned to eliminate duplicates Z: 18 17.507 2.171 0.315 0.839 0.765 0.412 CB 1.453 18 residues pruned to eliminate duplicates Z: 22 17.748 2.108 0.410 0.823 0.762 0.381 CA 1.292 22 residues pruned to eliminate duplicates Z: 30 20.160 2.011 0.321 0.867 0.862 0.448 CA 1.195 22 residues pruned to eliminate duplicates Z: 11 11.408 2.149 0.345 0.718 0.700 0.600 N 1.463 11 residues pruned to eliminate duplicates Z: 8 13.720 2.143 0.701 0.855 0.857 0.571 CA 1.225 8 residues pruned to eliminate duplicates Z: 21 24.318 2.072 0.761 0.838 1.000 0.600 CA 1.113 21 residues pruned to eliminate duplicates Z: 30 14.487 2.130 0.103 0.376 0.828 0.517 CA 1.579 30 residues pruned to eliminate duplicates Z: 23 19.271 2.087 0.557 0.472 0.818 0.636 CA 1.590 23 residues pruned to eliminate duplicates Z: 20 20.484 2.171 0.369 0.834 0.842 0.526 CB 1.408 20 residues pruned to eliminate duplicates Z: 12 13.324 2.099 0.305 0.770 0.818 0.727 CA 1.411 12 residues pruned to eliminate duplicates Z: 6 7.512 1.874 0.443 0.371 1.000 0.800 CA 1.427 6 residues pruned to eliminate duplicates Z: 20 17.417 2.072 0.384 0.830 0.842 0.474 CA 1.245 20 residues pruned to eliminate duplicates Z: 8 6.065 2.077 0.122 0.861 1.000 1.000 CA 0.723 8 residues pruned to eliminate duplicates Z: 19 19.966 2.071 0.563 0.826 0.778 0.500 CB 1.410 19 residues pruned to eliminate duplicates Z: 21 20.421 2.141 0.414 0.822 0.850 0.600 CA 1.342 21 residues pruned to eliminate duplicates Z: 16 8.061 1.921 0.006 0.489 0.733 0.600 N 1.484 16 residues pruned to eliminate duplicates Z: 21 11.347 1.945 0.227 0.377 0.850 0.400 CB 1.426 21 residues pruned to eliminate duplicates Z: 6 2.684 1.654 0.412 0.297 0.600 0.400 CB 1.075 6 residues pruned to eliminate duplicates Z: 31 9.981 1.935 0.155 0.325 0.833 0.400 CB 1.186 31 residues pruned to eliminate duplicates Z: 14 10.115 2.000 0.095 0.896 1.000 0.769 CA 0.918 20 residues pruned to eliminate duplicates Z: 7 6.659 1.420 0.397 0.847 1.000 0.833 CA 1.017 3 residues pruned to eliminate duplicates Z: 29 21.469 2.218 0.389 0.443 0.857 0.571 CB 1.630 29 residues pruned to eliminate duplicates Z: 29 21.710 2.096 0.411 0.801 0.929 0.571 CA 1.148 39 residues pruned to eliminate duplicates Z: 26 14.804 2.086 0.234 0.388 0.840 0.480 CB 1.543 34 residues pruned to eliminate duplicates Z: 6 3.383 1.994 0.008 0.300 0.600 0.400 CA 1.568 6 residues pruned to eliminate duplicates Z: 21 19.484 1.981 0.568 0.885 0.950 0.800 CA 1.066 21 residues pruned to eliminate duplicates Z: 23 20.813 2.151 0.418 0.506 0.909 0.500 CA 1.591 23 residues pruned to eliminate duplicates Z: 10 11.034 1.822 0.479 0.701 0.889 0.667 N 1.279 Z: 20 11.615 2.047 0.228 0.392 0.789 0.526 CB 1.505 20 residues pruned to eliminate duplicates Z: 31 16.064 2.033 0.431 0.741 0.733 0.433 CB 1.107 31 residues pruned to eliminate duplicates Z: 6 3.245 1.483 -0.152 0.876 1.000 1.000 O 0.839 6 residues pruned to eliminate duplicates 9 1.384 1.860 0.460 0.794 0.875 0.625 CA 0.159 ? Z: 31 11.504 2.003 0.011 0.363 0.800 0.567 CB 1.502 25 residues pruned to eliminate duplicates Z: 18 12.664 1.965 0.478 0.827 0.706 0.412 CA 1.128 18 residues pruned to eliminate duplicates Z: 10 3.036 1.535 0.465 0.205 0.667 0.556 CA 0.957 Z: 22 21.323 2.114 0.463 0.900 1.000 0.619 CB 1.074 22 residues pruned to eliminate duplicates Z: 27 24.042 1.986 0.645 0.850 0.962 0.615 CB 1.112 27 residues pruned to eliminate duplicates Z: 14 11.620 1.982 -0.004 0.599 1.000 0.769 CA 1.485 14 residues pruned to eliminate duplicates Z: 21 19.695 2.116 0.458 0.831 0.900 0.550 CA 1.192 21 residues pruned to eliminate duplicates Z: 20 19.565 2.086 0.519 0.816 0.789 0.474 CA 1.364 20 residues pruned to eliminate duplicates Z: 7 5.632 1.708 0.211 0.828 1.000 1.000 CA 0.837 Z: 14 7.882 1.840 0.412 0.367 0.923 0.385 CB 1.052 14 residues pruned to eliminate duplicates Z: 24 9.183 1.969 -0.092 0.361 0.826 0.609 CB 1.506 24 residues pruned to eliminate duplicates Z: 15 12.251 2.096 0.005 0.537 1.000 0.714 CA 1.499 15 residues pruned to eliminate duplicates Z: 12 9.987 1.762 0.393 0.662 0.909 0.545 CB 1.161 8 residues pruned to eliminate duplicates Z: 20 14.798 2.103 0.393 0.826 0.947 0.632 CA 0.922 20 residues pruned to eliminate duplicates Z: 28 20.563 2.144 0.471 0.387 0.889 0.481 CB 1.591 28 residues pruned to eliminate duplicates Z: 12 7.988 1.790 0.289 0.625 0.818 0.455 CA 1.133 11 residues pruned to eliminate duplicates Z: 10 10.353 2.097 0.274 0.599 0.889 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 8 14.204 1.945 0.570 0.857 1.000 0.857 CB 1.296 8 residues pruned to eliminate duplicates Z: 10 4.525 1.784 0.188 0.460 0.778 0.667 CA 0.954 10 residues pruned to eliminate duplicates Z: 20 23.276 2.071 0.694 0.910 0.947 0.842 CA 1.140 20 residues pruned to eliminate duplicates Z: 19 8.134 1.962 0.040 0.275 0.889 0.389 CA 1.365 14 residues pruned to eliminate duplicates Z: 13 19.480 2.128 0.977 0.912 1.000 0.583 CA 0.947 13 residues pruned to eliminate duplicates Z: 23 22.732 2.097 0.662 0.883 1.000 0.818 CA 1.006 23 residues pruned to eliminate duplicates Z: 25 11.091 2.039 0.104 0.395 0.833 0.625 CB 1.349 23 residues pruned to eliminate duplicates Z: 40 24.155 2.095 0.539 0.696 0.846 0.538 CB 1.185 31 residues pruned to eliminate duplicates Z: 20 17.126 1.949 0.568 0.700 0.895 0.684 CA 1.197 20 residues pruned to eliminate duplicates Z: 21 20.453 2.085 0.366 0.870 0.950 0.650 CA 1.234 21 residues pruned to eliminate duplicates Z: 28 20.527 2.104 0.422 0.872 0.926 0.704 CA 1.040 28 residues pruned to eliminate duplicates Z: 9 12.002 2.028 0.371 0.802 1.000 0.500 CB 1.172 10 residues pruned to eliminate duplicates Z: 7 4.627 1.657 -0.045 0.678 1.000 0.667 N 1.014 Z: 13 11.957 1.870 0.265 0.806 0.917 0.667 N 1.220 13 residues pruned to eliminate duplicates Z: 11 5.972 1.891 0.021 0.745 0.800 0.500 CA 0.982 11 residues pruned to eliminate duplicates Z: 11 7.836 1.984 0.336 0.703 0.700 0.600 CB 1.110 11 residues pruned to eliminate duplicates Z: 10 9.895 1.921 0.392 0.752 0.889 0.556 CA 1.108 10 residues pruned to eliminate duplicates Z: 6 4.862 1.861 0.038 0.790 1.000 0.800 CB 0.872 Z: 8 3.302 1.650 0.439 0.295 0.714 0.429 CA 0.926 Z: 8 5.058 1.574 -0.098 0.663 1.000 0.857 CB 1.158 Z: 6 3.175 1.414 0.399 0.475 1.000 0.400 CB 0.736 Z: 11 5.765 1.690 0.155 0.472 0.800 0.600 CA 1.201 11 residues pruned to eliminate duplicates Z: 7 3.832 1.645 0.345 0.316 0.833 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 16 10.893 1.915 0.484 0.539 0.800 0.733 CA 1.191 16 residues pruned to eliminate duplicates Z: 28 10.916 2.084 0.071 0.301 0.815 0.370 CA 1.443 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 7.553 2.054 0.098 0.329 0.909 0.455 CA 1.340 12 residues pruned to eliminate duplicates Z: 31 13.316 2.051 0.234 0.270 0.833 0.533 CA 1.497 31 residues pruned to eliminate duplicates Z: 29 14.642 2.143 0.123 0.377 0.821 0.500 CB 1.597 29 residues pruned to eliminate duplicates Z: 11 7.149 2.138 0.009 0.335 0.800 0.600 CA 1.570 11 residues pruned to eliminate duplicates Z: 13 5.037 1.955 -0.062 0.268 0.750 0.500 CA 1.377 13 residues pruned to eliminate duplicates Z: 30 12.246 2.182 -0.046 0.310 0.828 0.552 CA 1.631 30 residues pruned to eliminate duplicates Z: 31 16.972 2.126 0.166 0.400 0.867 0.567 CA 1.603 25 residues pruned to eliminate duplicates Z: 6 3.181 1.697 0.116 0.338 1.000 0.800 CA 0.896 6 residues pruned to eliminate duplicates Z: 21 10.132 2.092 0.045 0.327 0.750 0.400 CA 1.671 21 residues pruned to eliminate duplicates Z: 13 6.027 1.993 -0.006 0.345 0.667 0.417 CA 1.559 13 residues pruned to eliminate duplicates Z: 14 13.720 2.241 0.014 0.566 0.923 0.769 CA 1.703 14 residues pruned to eliminate duplicates Z: 11 12.047 2.216 0.098 0.545 0.900 0.800 CA 1.664 11 residues pruned to eliminate duplicates Z: 14 13.983 2.165 0.188 0.514 0.923 0.615 N 1.611 14 residues pruned to eliminate duplicates Z: 18 12.205 2.217 0.035 0.366 0.882 0.647 CA 1.689 18 residues pruned to eliminate duplicates Z: 16 13.167 2.203 0.105 0.413 0.867 0.600 N 1.765 16 residues pruned to eliminate duplicates Z: 16 15.489 2.208 0.055 0.536 0.933 0.667 CB 1.777 16 residues pruned to eliminate duplicates Z: 31 13.996 2.152 0.056 0.371 0.833 0.533 CA 1.550 31 residues pruned to eliminate duplicates Z: 30 11.526 2.069 0.140 0.316 0.793 0.586 CB 1.402 30 residues pruned to eliminate duplicates Z: 14 12.367 2.221 0.006 0.556 0.923 0.846 CA 1.574 14 residues pruned to eliminate duplicates Z: 17 11.479 2.123 0.162 0.496 0.750 0.500 CA 1.558 16 residues pruned to eliminate duplicates Z: 6 3.373 1.887 0.430 0.241 1.000 0.600 CA 0.755 Z: 23 17.852 2.106 0.442 0.722 0.955 0.500 CA 1.074 23 residues pruned to eliminate duplicates Z: 42 21.640 2.102 0.512 0.615 0.927 0.610 CA 1.029 48 residues pruned to eliminate duplicates Z: 42 23.915 2.132 0.431 0.632 0.927 0.610 CA 1.167 42 residues pruned to eliminate duplicates Z: 50 25.489 2.051 0.543 0.571 0.918 0.612 CA 1.170 51 residues pruned to eliminate duplicates Z: 11 13.386 2.204 0.431 0.759 0.900 0.500 CA 1.185 11 residues pruned to eliminate duplicates Z: 38 20.420 2.033 0.313 0.690 0.919 0.676 CA 1.150 38 residues pruned to eliminate duplicates Z: 51 23.974 2.042 0.401 0.559 0.920 0.440 CA 1.217 44 residues pruned to eliminate duplicates Z: 9 12.196 2.200 0.605 0.828 0.875 0.125 CA 1.051 9 residues pruned to eliminate duplicates Z: 47 19.101 2.087 0.403 0.576 0.848 0.543 CA 1.055 47 residues pruned to eliminate duplicates Z: 42 23.078 2.133 0.503 0.612 0.878 0.512 CA 1.152 42 residues pruned to eliminate duplicates Z: 42 26.269 2.131 0.494 0.629 0.927 0.561 CA 1.232 42 residues pruned to eliminate duplicates Z: 45 21.324 2.056 0.447 0.623 0.864 0.409 CB 1.115 45 residues pruned to eliminate duplicates Z: 30 15.331 2.055 0.383 0.677 0.828 0.483 CA 1.029 29 residues pruned to eliminate duplicates Z: 25 21.907 2.087 0.457 0.842 1.000 0.375 CA 1.096 25 residues pruned to eliminate duplicates Z: 24 18.093 2.102 0.451 0.714 1.000 0.609 CA 1.019 24 residues pruned to eliminate duplicates Z: 44 20.521 2.066 0.405 0.604 0.907 0.581 CA 1.077 44 residues pruned to eliminate duplicates Z: 48 21.928 2.083 0.470 0.543 0.872 0.340 CA 1.148 48 residues pruned to eliminate duplicates Z: 36 24.179 2.128 0.565 0.663 0.914 0.514 CA 1.154 37 residues pruned to eliminate duplicates Z: 15 15.737 2.065 0.622 0.869 0.857 0.571 CA 1.070 15 residues pruned to eliminate duplicates Z: 28 24.569 2.122 0.599 0.740 0.926 0.407 CA 1.214 29 residues pruned to eliminate duplicates Z: 17 20.082 2.021 0.860 0.870 0.875 0.688 CA 1.114 17 residues pruned to eliminate duplicates Z: 42 24.227 2.110 0.475 0.625 0.878 0.463 CA 1.231 42 residues pruned to eliminate duplicates Z: 19 14.157 2.106 0.482 0.620 0.944 0.444 CA 1.011 19 residues pruned to eliminate duplicates Z: 19 13.804 2.110 0.469 0.647 0.778 0.556 CA 1.176 19 residues pruned to eliminate duplicates Z: 38 23.511 1.977 0.606 0.655 0.946 0.486 CB 1.114 35 residues pruned to eliminate duplicates Z: 14 17.237 2.084 0.661 0.870 0.923 0.538 CA 1.092 14 residues pruned to eliminate duplicates Z: 47 25.139 2.126 0.460 0.581 0.891 0.413 CA 1.239 50 residues pruned to eliminate duplicates Z: 29 18.182 2.048 0.424 0.741 0.821 0.357 CA 1.156 29 residues pruned to eliminate duplicates Z: 31 18.300 2.080 0.407 0.740 0.833 0.567 CA 1.105 31 residues pruned to eliminate duplicates Z: 48 27.227 2.120 0.465 0.610 0.894 0.511 CA 1.289 48 residues pruned to eliminate duplicates Z: 43 22.369 2.086 0.456 0.652 0.786 0.452 CB 1.256 43 residues pruned to eliminate duplicates Z: 26 16.735 2.100 0.615 0.656 0.720 0.480 CA 1.186 26 residues pruned to eliminate duplicates Z: 28 29.770 2.147 0.675 0.848 0.963 0.593 CA 1.228 30 residues pruned to eliminate duplicates Z: 28 29.212 2.146 0.563 0.842 0.963 0.593 CA 1.297 28 residues pruned to eliminate duplicates Z: 28 28.791 2.106 0.648 0.894 0.926 0.519 CA 1.237 27 residues pruned to eliminate duplicates Z: 29 27.512 2.113 0.624 0.836 0.964 0.536 CA 1.177 29 residues pruned to eliminate duplicates Z: 28 28.802 2.206 0.602 0.845 0.889 0.519 CA 1.312 28 residues pruned to eliminate duplicates Z: 28 28.938 2.145 0.742 0.824 0.963 0.370 CA 1.169 28 residues pruned to eliminate duplicates Z: 27 20.315 2.060 0.701 0.772 0.962 0.462 CA 0.930 27 residues pruned to eliminate duplicates Z: 22 24.373 2.197 0.824 0.822 0.857 0.381 CA 1.172 22 residues pruned to eliminate duplicates Z: 22 25.058 2.181 0.841 0.823 0.952 0.667 CA 1.081 22 residues pruned to eliminate duplicates Z: 30 25.989 2.062 0.750 0.808 0.862 0.414 CA 1.186 30 residues pruned to eliminate duplicates Z: 20 20.491 2.113 0.487 0.769 0.947 0.632 CA 1.245 20 residues pruned to eliminate duplicates Z: 26 19.824 2.093 0.573 0.802 0.800 0.400 CA 1.156 26 residues pruned to eliminate duplicates Z: 20 22.550 2.214 0.524 0.852 0.842 0.579 CA 1.347 20 residues pruned to eliminate duplicates Z: 27 22.958 2.127 0.607 0.819 0.846 0.346 CA 1.181 27 residues pruned to eliminate duplicates Z: 22 19.811 2.166 0.652 0.743 0.762 0.238 CA 1.276 22 residues pruned to eliminate duplicates Z: 20 16.901 2.070 0.503 0.814 0.737 0.474 CA 1.287 20 residues pruned to eliminate duplicates Z: 19 22.904 2.224 0.606 0.806 0.778 0.444 CB 1.488 19 residues pruned to eliminate duplicates Z: 18 19.864 2.109 0.778 0.757 0.824 0.353 CA 1.241 18 residues pruned to eliminate duplicates Z: 29 26.036 2.095 0.656 0.843 0.893 0.321 CA 1.183 29 residues pruned to eliminate duplicates Z: 11 15.067 2.113 0.924 0.779 0.800 0.300 CA 1.146 11 residues pruned to eliminate duplicates Z: 19 22.155 2.169 0.623 0.797 0.778 0.333 CB 1.471 19 residues pruned to eliminate duplicates Z: 11 14.606 2.137 0.635 0.747 0.700 0.600 CB 1.514 11 residues pruned to eliminate duplicates Z: 19 18.634 2.093 0.583 0.757 0.778 0.278 CA 1.355 19 residues pruned to eliminate duplicates Z: 29 26.273 2.083 0.752 0.797 0.821 0.357 CA 1.277 29 residues pruned to eliminate duplicates Z: 22 20.422 2.050 0.721 0.870 0.762 0.333 CB 1.210 22 residues pruned to eliminate duplicates Z: 6 5.444 1.679 0.110 0.636 1.000 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 8 12.374 2.180 0.407 0.636 0.857 0.429 CA 1.565 8 residues pruned to eliminate duplicates Z: 29 24.875 2.213 0.459 0.469 0.893 0.500 CA 1.682 34 residues pruned to eliminate duplicates Z: 6 5.278 1.618 0.781 0.399 0.800 0.200 N 1.139 6 residues pruned to eliminate duplicates Z: 29 22.604 2.199 0.388 0.447 0.893 0.536 CB 1.654 29 residues pruned to eliminate duplicates Z: 7 7.340 1.848 0.447 0.510 0.833 0.500 CA 1.332 7 residues pruned to eliminate duplicates Z: 23 21.488 2.194 0.431 0.486 0.955 0.591 CA 1.551 23 residues pruned to eliminate duplicates Z: 29 22.228 2.205 0.447 0.442 0.821 0.357 CA 1.700 29 residues pruned to eliminate duplicates Z: 18 21.010 2.304 0.338 0.497 0.941 0.647 CA 1.761 18 residues pruned to eliminate duplicates Z: 25 19.838 2.115 0.499 0.446 0.917 0.583 CA 1.473 25 residues pruned to eliminate duplicates Z: 20 17.966 2.247 0.239 0.432 0.947 0.684 CA 1.677 20 residues pruned to eliminate duplicates Z: 13 7.994 2.022 0.259 0.327 0.667 0.333 CA 1.643 13 residues pruned to eliminate duplicates Z: 29 21.965 2.249 0.414 0.432 0.821 0.607 CA 1.705 29 residues pruned to eliminate duplicates Z: 19 18.619 2.228 0.378 0.397 0.889 0.556 CB 1.794 19 residues pruned to eliminate duplicates Z: 29 23.208 2.220 0.453 0.478 0.821 0.607 CA 1.692 29 residues pruned to eliminate duplicates Z: 16 7.394 1.892 0.366 0.103 0.800 0.333 CA 1.531 11 residues pruned to eliminate duplicates Z: 6 3.401 1.675 0.158 0.303 1.000 0.400 CB 0.977 6 residues pruned to eliminate duplicates Z: 11 5.407 1.979 0.283 0.205 0.600 0.300 CB 1.593 11 residues pruned to eliminate duplicates Z: 14 5.837 1.914 0.215 0.221 0.692 0.385 CB 1.395 14 residues pruned to eliminate duplicates Z: 13 8.745 1.894 0.330 0.553 0.833 0.417 CA 1.142 13 residues pruned to eliminate duplicates Z: 13 9.950 1.912 0.374 0.655 0.833 0.750 CA 1.136 13 residues pruned to eliminate duplicates Z: 13 7.731 1.903 0.322 0.539 0.750 0.417 CA 1.138 13 residues pruned to eliminate duplicates Z: 14 10.590 1.872 0.421 0.615 0.846 0.538 N 1.171 14 residues pruned to eliminate duplicates Z: 13 11.370 1.986 0.390 0.634 0.833 0.583 N 1.258 14 residues pruned to eliminate duplicates Z: 11 11.609 2.143 0.266 0.732 0.800 0.600 CA 1.373 11 residues pruned to eliminate duplicates Z: 12 12.486 2.034 0.561 0.680 0.818 0.545 CA 1.228 13 residues pruned to eliminate duplicates Z: 12 15.545 2.058 0.580 0.686 0.909 0.727 CA 1.338 12 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 30 B: 50 C: 29 D: 29 E: 11 CC for partial structure against native data = 14.27 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.598, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.627, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.745, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.749, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.752, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.754, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.755, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.755, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.755, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1542 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 15.615 2.058 0.263 0.320 0.900 0.467 CB 1.487 B: 21 15.907 2.207 0.366 0.437 0.750 0.550 CB 1.679 C: 18 19.365 2.167 0.394 0.778 1.000 0.588 CB 1.217 D: 15 10.142 1.998 0.139 0.413 0.786 0.429 CB 1.661 11 residues pruned to eliminate duplicates E: 20 14.373 2.092 0.438 0.730 0.737 0.526 CA 1.209 20 residues pruned to eliminate duplicates F: 14 18.299 2.183 0.569 0.833 0.769 0.231 CB 1.445 G: 30 10.825 2.095 -0.023 0.328 0.759 0.517 CB 1.563 30 residues pruned to eliminate duplicates H: 17 16.724 2.165 0.501 0.867 1.000 0.750 CA 0.942 15 residues pruned to eliminate duplicates I: 6 4.806 1.810 0.136 0.545 1.000 0.600 CB 1.000 J: 7 6.141 1.903 0.122 0.807 0.833 0.667 CB 1.078 K: 32 13.691 2.072 0.181 0.324 0.839 0.613 CB 1.454 24 residues pruned to eliminate duplicates L: 23 21.329 2.217 0.425 0.528 0.909 0.682 CA 1.540 14 residues pruned to eliminate duplicates M: 29 17.623 2.071 0.268 0.820 0.786 0.286 CA 1.223 14 residues pruned to eliminate duplicates N: 28 12.728 2.117 0.313 0.299 0.741 0.333 CB 1.490 28 residues pruned to eliminate duplicates O: 16 11.464 1.980 0.360 0.368 0.800 0.533 CB 1.583 15 residues pruned to eliminate duplicates P: 12 4.998 1.921 0.149 0.387 0.727 0.455 CB 1.059 Q: 15 14.808 2.084 0.574 0.853 0.929 0.643 CA 0.960 15 residues pruned to eliminate duplicates R: 11 8.044 2.009 0.084 0.720 0.700 0.500 N 1.367 7 residues pruned to eliminate duplicates S: 22 16.045 2.140 0.414 0.356 0.905 0.476 CA 1.494 22 residues pruned to eliminate duplicates T: 6 9.310 1.732 0.365 0.850 1.000 0.800 CB 1.305 6 residues pruned to eliminate duplicates U: 14 11.991 1.905 0.324 0.882 1.000 0.769 CA 0.955 22 residues pruned to eliminate duplicates V: 20 17.116 2.041 0.308 0.762 0.842 0.632 CB 1.384 20 residues pruned to eliminate duplicates W: 13 9.851 1.859 0.515 0.530 0.833 0.583 CB 1.176 13 residues pruned to eliminate duplicates X: 11 13.641 2.125 0.096 0.788 1.000 0.600 CA 1.437 11 residues pruned to eliminate duplicates Y: 12 8.995 2.162 0.234 0.740 0.818 0.364 CB 1.002 12 residues pruned to eliminate duplicates Z: 31 14.936 2.062 0.239 0.339 0.900 0.467 CB 1.413 28 residues pruned to eliminate duplicates Z: 11 11.729 2.026 0.656 0.775 0.700 0.500 CB 1.238 11 residues pruned to eliminate duplicates Z: 33 14.868 2.031 0.126 0.380 0.844 0.375 CA 1.547 33 residues pruned to eliminate duplicates Z: 18 15.737 2.092 0.324 0.855 0.941 0.706 CA 1.081 9 residues pruned to eliminate duplicates Z: 10 11.347 2.205 0.323 0.518 0.889 0.667 CA 1.432 10 residues pruned to eliminate duplicates Z: 10 13.663 1.856 0.525 0.564 1.000 0.667 CA 1.511 Z: 7 8.149 2.062 0.188 0.714 1.000 0.833 CB 1.119 Z: 31 10.439 2.108 0.058 0.305 0.767 0.500 CB 1.385 22 residues pruned to eliminate duplicates Z: 19 18.884 1.921 0.664 0.818 0.944 0.389 CA 1.119 19 residues pruned to eliminate duplicates Z: 6 4.867 1.571 0.214 0.747 1.000 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 24 22.385 2.017 0.617 0.908 0.913 0.609 CA 1.114 19 residues pruned to eliminate duplicates Z: 21 22.548 1.990 0.450 0.806 0.900 0.500 CA 1.487 19 residues pruned to eliminate duplicates Z: 30 20.862 2.049 0.429 0.849 0.793 0.448 CA 1.237 30 residues pruned to eliminate duplicates Z: 26 27.616 2.088 0.672 0.871 0.960 0.720 CA 1.202 24 residues pruned to eliminate duplicates Z: 21 20.999 2.126 0.561 0.841 0.750 0.550 CB 1.407 21 residues pruned to eliminate duplicates Z: 11 11.948 2.116 0.124 0.772 0.900 0.500 N 1.387 11 residues pruned to eliminate duplicates Z: 13 6.400 1.793 0.304 0.335 0.750 0.500 CA 1.263 13 residues pruned to eliminate duplicates Z: 18 10.753 1.996 0.148 0.492 0.765 0.529 CA 1.501 18 residues pruned to eliminate duplicates Z: 32 12.708 2.106 0.168 0.299 0.774 0.484 CB 1.500 32 residues pruned to eliminate duplicates Z: 9 11.260 1.840 0.253 0.787 1.000 0.625 N 1.342 9 residues pruned to eliminate duplicates Z: 28 18.385 2.050 0.334 0.817 0.963 0.778 CA 1.020 28 residues pruned to eliminate duplicates Z: 6 5.770 1.638 0.317 0.791 1.000 0.800 CA 0.927 6 residues pruned to eliminate duplicates Z: 19 16.097 2.066 0.308 0.747 0.778 0.222 CB 1.448 19 residues pruned to eliminate duplicates Z: 29 27.687 2.055 0.713 0.864 0.857 0.536 CA 1.271 29 residues pruned to eliminate duplicates Z: 17 12.884 2.151 0.313 0.415 0.875 0.688 CB 1.424 17 residues pruned to eliminate duplicates Z: 20 17.630 2.184 0.415 0.397 0.895 0.684 CB 1.631 20 residues pruned to eliminate duplicates Z: 7 2.913 1.400 0.080 0.380 1.000 0.500 CB 0.894 Z: 9 7.436 1.631 0.234 0.508 1.000 0.625 CA 1.296 9 residues pruned to eliminate duplicates Z: 29 27.062 2.073 0.556 0.882 0.893 0.500 CA 1.285 29 residues pruned to eliminate duplicates Z: 17 17.292 2.027 0.442 0.870 1.000 0.812 CA 1.080 17 residues pruned to eliminate duplicates Z: 31 11.194 2.018 0.032 0.309 0.833 0.567 CA 1.456 31 residues pruned to eliminate duplicates Z: 29 17.380 2.198 0.214 0.405 0.893 0.643 CA 1.524 29 residues pruned to eliminate duplicates Z: 21 23.568 2.094 0.682 0.834 0.900 0.550 CA 1.247 21 residues pruned to eliminate duplicates Z: 30 15.647 2.148 0.151 0.310 0.897 0.552 CA 1.618 22 residues pruned to eliminate duplicates Z: 10 8.677 1.756 0.178 0.582 1.000 0.778 N 1.292 10 residues pruned to eliminate duplicates Z: 11 8.033 2.006 -0.031 0.791 0.800 0.700 CA 1.266 11 residues pruned to eliminate duplicates Z: 28 13.701 2.166 -0.037 0.408 0.889 0.667 CB 1.568 28 residues pruned to eliminate duplicates Z: 48 24.065 2.086 0.392 0.572 0.894 0.511 CA 1.261 41 residues pruned to eliminate duplicates Z: 24 17.815 2.104 0.412 0.508 0.870 0.652 CA 1.426 24 residues pruned to eliminate duplicates Z: 18 19.302 2.132 0.570 0.855 0.882 0.588 CA 1.169 18 residues pruned to eliminate duplicates Z: 15 7.194 2.088 0.204 0.200 0.786 0.286 CB 1.391 15 residues pruned to eliminate duplicates Z: 25 20.212 2.098 0.539 0.837 0.917 0.625 CA 1.043 25 residues pruned to eliminate duplicates Z: 25 20.686 2.110 0.556 0.448 0.875 0.583 CA 1.549 25 residues pruned to eliminate duplicates Z: 20 13.991 2.026 0.463 0.825 0.842 0.421 CA 0.971 20 residues pruned to eliminate duplicates Z: 28 22.309 2.185 0.441 0.489 0.852 0.630 CA 1.617 28 residues pruned to eliminate duplicates Z: 23 21.588 2.050 0.471 0.840 0.955 0.636 CA 1.193 23 residues pruned to eliminate duplicates Z: 11 6.213 1.965 -0.001 0.441 0.900 0.600 CB 1.182 Z: 16 12.547 2.158 0.048 0.458 0.867 0.667 CB 1.724 16 residues pruned to eliminate duplicates Z: 14 13.811 2.111 0.209 0.489 0.923 0.538 CA 1.644 14 residues pruned to eliminate duplicates Z: 9 8.115 1.910 0.364 0.719 0.750 0.625 CA 1.205 9 residues pruned to eliminate duplicates Z: 26 20.099 2.108 0.353 0.861 0.920 0.560 CA 1.125 26 residues pruned to eliminate duplicates Z: 6 2.259 1.252 0.220 0.484 0.800 0.400 N 0.840 Z: 18 9.154 1.964 0.185 0.326 0.882 0.529 CA 1.308 18 residues pruned to eliminate duplicates Z: 11 5.094 1.740 0.284 0.291 0.800 0.500 CA 1.139 11 residues pruned to eliminate duplicates Z: 7 2.750 1.646 0.103 0.474 1.000 0.667 CB 0.635 Z: 17 13.700 2.043 0.467 0.422 0.875 0.562 CA 1.416 17 residues pruned to eliminate duplicates Z: 21 14.250 2.021 0.285 0.819 0.850 0.550 CA 1.094 21 residues pruned to eliminate duplicates Z: 6 5.373 1.436 0.221 0.811 1.000 0.800 CA 1.046 Z: 16 7.858 2.055 0.196 0.263 0.800 0.467 CA 1.352 16 residues pruned to eliminate duplicates Z: 11 6.909 1.939 0.137 0.493 0.900 0.500 CB 1.110 11 residues pruned to eliminate duplicates Z: 7 3.758 1.145 0.683 0.513 1.000 0.500 CA 0.786 Z: 17 16.777 2.193 0.710 0.864 0.875 0.500 CA 0.937 17 residues pruned to eliminate duplicates Z: 14 18.232 2.027 0.775 0.828 0.923 0.462 CB 1.146 18 residues pruned to eliminate duplicates Z: 30 20.320 1.999 0.393 0.870 0.966 0.586 CA 1.025 30 residues pruned to eliminate duplicates Z: 31 14.425 2.066 0.157 0.367 0.867 0.567 CA 1.466 31 residues pruned to eliminate duplicates Z: 18 19.237 2.062 0.546 0.841 1.000 0.824 CA 1.092 18 residues pruned to eliminate duplicates Z: 8 7.318 1.873 0.477 0.809 1.000 0.571 CA 0.764 7 residues pruned to eliminate duplicates Z: 6 2.699 1.624 -0.023 0.796 1.000 1.000 CB 0.587 Z: 14 6.323 1.866 0.202 0.393 0.769 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 8 4.260 1.716 0.079 0.557 0.857 0.714 CA 0.960 Z: 7 2.128 1.449 0.115 0.632 1.000 0.667 CB 0.475 Z: 28 20.727 2.175 0.490 0.410 0.852 0.556 CA 1.589 28 residues pruned to eliminate duplicates Z: 10 6.918 1.668 0.106 0.704 1.000 0.556 O 1.038 Z: 9 3.536 1.655 0.023 0.412 0.625 0.500 CB 1.296 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.751 1.806 -0.001 0.100 0.600 0.200 CA 1.205 ? Z: 6 4.312 1.730 0.370 0.128 1.000 0.200 CA 1.295 6 residues pruned to eliminate duplicates Z: 29 12.226 2.153 -0.051 0.392 0.821 0.679 CB 1.544 29 residues pruned to eliminate duplicates Z: 18 13.194 2.164 0.248 0.429 0.824 0.529 CB 1.548 27 residues pruned to eliminate duplicates Z: 6 4.014 1.722 0.430 0.385 0.800 0.400 N 1.030 Z: 17 8.074 2.046 0.176 0.258 0.812 0.500 CA 1.363 28 residues pruned to eliminate duplicates Z: 6 3.750 1.972 -0.005 0.441 0.800 0.400 CB 1.135 6 residues pruned to eliminate duplicates Z: 40 19.188 2.055 0.270 0.535 0.897 0.513 CA 1.268 48 residues pruned to eliminate duplicates Z: 35 16.637 2.154 0.203 0.550 0.882 0.471 CA 1.189 35 residues pruned to eliminate duplicates Z: 38 21.673 2.106 0.337 0.553 0.946 0.622 CB 1.270 38 residues pruned to eliminate duplicates Z: 36 17.928 2.122 0.309 0.497 0.886 0.371 CA 1.236 36 residues pruned to eliminate duplicates Z: 37 17.110 2.095 0.310 0.440 0.917 0.444 CA 1.206 38 residues pruned to eliminate duplicates Z: 21 17.700 2.163 0.385 0.782 0.950 0.500 CA 1.085 21 residues pruned to eliminate duplicates Z: 49 22.045 2.090 0.349 0.580 0.896 0.375 CA 1.166 49 residues pruned to eliminate duplicates Z: 27 15.754 2.195 0.165 0.528 0.885 0.462 CB 1.328 27 residues pruned to eliminate duplicates Z: 37 20.859 2.143 0.283 0.583 0.944 0.639 CA 1.235 37 residues pruned to eliminate duplicates Z: 34 21.109 2.124 0.283 0.598 0.939 0.515 CA 1.307 34 residues pruned to eliminate duplicates Z: 36 17.395 2.117 0.371 0.499 0.857 0.486 CA 1.183 36 residues pruned to eliminate duplicates Z: 39 15.510 2.079 0.268 0.523 0.842 0.553 CA 1.108 39 residues pruned to eliminate duplicates Z: 33 19.771 2.143 0.224 0.653 0.938 0.625 CA 1.233 33 residues pruned to eliminate duplicates Z: 31 19.413 2.061 0.525 0.704 0.900 0.533 CA 1.041 31 residues pruned to eliminate duplicates Z: 43 20.332 2.085 0.453 0.587 0.810 0.405 CB 1.177 43 residues pruned to eliminate duplicates Z: 48 25.687 2.097 0.411 0.578 0.936 0.468 CA 1.255 43 residues pruned to eliminate duplicates Z: 25 18.220 2.096 0.672 0.823 0.750 0.500 CB 1.070 25 residues pruned to eliminate duplicates Z: 11 12.058 1.988 0.569 0.789 0.900 0.300 CB 1.054 11 residues pruned to eliminate duplicates Z: 48 22.662 2.109 0.387 0.581 0.851 0.426 CA 1.228 48 residues pruned to eliminate duplicates Z: 43 22.188 2.141 0.360 0.636 0.810 0.381 CA 1.279 43 residues pruned to eliminate duplicates Z: 24 18.456 2.039 0.504 0.722 0.870 0.565 CB 1.181 24 residues pruned to eliminate duplicates Z: 50 19.120 2.056 0.326 0.533 0.816 0.429 CA 1.188 50 residues pruned to eliminate duplicates Z: 48 21.951 2.109 0.434 0.524 0.872 0.532 CA 1.185 48 residues pruned to eliminate duplicates Z: 46 24.250 2.155 0.408 0.568 0.911 0.556 CA 1.224 46 residues pruned to eliminate duplicates Z: 30 19.074 2.136 0.588 0.704 0.828 0.379 CA 1.049 30 residues pruned to eliminate duplicates Z: 20 14.704 2.042 0.447 0.692 0.895 0.632 CA 1.071 20 residues pruned to eliminate duplicates Z: 19 15.823 2.123 0.430 0.695 0.944 0.500 CA 1.088 19 residues pruned to eliminate duplicates Z: 28 24.182 2.068 0.729 0.811 0.852 0.481 CA 1.165 28 residues pruned to eliminate duplicates Z: 28 21.432 2.098 0.676 0.728 0.852 0.556 CA 1.122 27 residues pruned to eliminate duplicates Z: 6 2.925 1.715 -0.129 0.300 1.000 0.000 CA 1.095 6 residues pruned to eliminate duplicates Z: 44 24.382 2.130 0.433 0.615 0.884 0.535 CB 1.237 44 residues pruned to eliminate duplicates Z: 6 5.319 2.029 0.101 0.793 0.800 0.400 CA 1.029 6 residues pruned to eliminate duplicates Z: 31 27.441 2.031 0.662 0.834 0.933 0.533 CA 1.192 33 residues pruned to eliminate duplicates Z: 28 24.584 2.083 0.553 0.863 0.963 0.556 CA 1.115 27 residues pruned to eliminate duplicates Z: 8 8.330 2.054 0.117 0.847 1.000 0.429 CA 1.018 8 residues pruned to eliminate duplicates Z: 16 17.354 2.188 0.604 0.805 1.000 0.667 CA 0.978 16 residues pruned to eliminate duplicates Z: 19 18.731 2.023 0.743 0.845 0.944 0.667 CA 0.986 19 residues pruned to eliminate duplicates Z: 21 22.838 2.147 0.756 0.844 0.950 0.650 CA 1.061 21 residues pruned to eliminate duplicates Z: 26 22.672 2.102 0.766 0.811 0.880 0.480 CA 1.058 26 residues pruned to eliminate duplicates Z: 31 31.419 2.065 0.743 0.852 0.933 0.633 CA 1.263 31 residues pruned to eliminate duplicates Z: 29 32.782 2.120 0.799 0.877 0.929 0.536 CA 1.271 30 residues pruned to eliminate duplicates Z: 21 20.873 2.132 0.617 0.892 0.950 0.500 CA 1.024 21 residues pruned to eliminate duplicates Z: 31 20.565 2.048 0.564 0.815 0.800 0.400 CA 1.114 31 residues pruned to eliminate duplicates Z: 21 19.891 2.120 0.583 0.831 0.900 0.700 CA 1.106 21 residues pruned to eliminate duplicates Z: 21 21.327 2.084 0.524 0.813 0.850 0.450 CA 1.345 21 residues pruned to eliminate duplicates Z: 24 24.433 2.069 0.729 0.788 0.913 0.435 CA 1.211 24 residues pruned to eliminate duplicates Z: 30 24.605 2.079 0.572 0.815 0.793 0.414 CA 1.339 30 residues pruned to eliminate duplicates Z: 23 23.732 2.084 0.705 0.790 0.864 0.364 CA 1.278 23 residues pruned to eliminate duplicates Z: 11 15.215 2.148 0.783 0.754 0.700 0.300 CA 1.430 11 residues pruned to eliminate duplicates Z: 26 20.759 2.062 0.637 0.820 0.800 0.280 CA 1.165 26 residues pruned to eliminate duplicates Z: 27 16.633 2.082 0.605 0.686 0.731 0.462 CA 1.126 26 residues pruned to eliminate duplicates Z: 21 23.979 2.066 0.551 0.817 0.900 0.150 CB 1.411 21 residues pruned to eliminate duplicates Z: 15 17.919 2.132 0.830 0.714 0.714 0.214 CA 1.416 15 residues pruned to eliminate duplicates Z: 28 30.688 2.189 0.629 0.873 0.889 0.444 CA 1.358 29 residues pruned to eliminate duplicates Z: 8 8.370 1.969 0.359 0.736 0.714 0.143 CB 1.338 8 residues pruned to eliminate duplicates Z: 6 3.118 1.881 -0.231 0.438 0.800 0.400 CA 1.286 6 residues pruned to eliminate duplicates Z: 20 19.590 2.106 0.519 0.831 0.737 0.526 CA 1.432 20 residues pruned to eliminate duplicates Z: 30 20.710 2.175 0.421 0.469 0.828 0.621 CA 1.553 29 residues pruned to eliminate duplicates Z: 23 18.543 2.175 0.448 0.483 0.909 0.682 CA 1.405 23 residues pruned to eliminate duplicates Z: 23 18.969 2.195 0.411 0.471 0.818 0.591 CA 1.644 23 residues pruned to eliminate duplicates Z: 29 20.088 2.229 0.339 0.407 0.893 0.536 CA 1.570 30 residues pruned to eliminate duplicates Z: 28 21.121 2.207 0.392 0.379 0.889 0.630 CA 1.693 28 residues pruned to eliminate duplicates Z: 28 21.833 2.250 0.383 0.400 0.889 0.630 CA 1.688 28 residues pruned to eliminate duplicates Z: 24 20.036 2.172 0.485 0.487 0.870 0.609 CA 1.509 24 residues pruned to eliminate duplicates Z: 29 18.304 2.224 0.422 0.352 0.857 0.536 CA 1.497 29 residues pruned to eliminate duplicates Z: 29 22.336 2.255 0.399 0.454 0.857 0.643 CA 1.635 29 residues pruned to eliminate duplicates Z: 29 19.353 2.202 0.390 0.369 0.857 0.536 CA 1.604 29 residues pruned to eliminate duplicates Z: 14 17.755 2.277 0.259 0.553 1.000 0.769 CA 1.632 14 residues pruned to eliminate duplicates Z: 28 22.379 2.226 0.354 0.463 0.889 0.593 CA 1.668 28 residues pruned to eliminate duplicates Z: 19 20.277 2.322 0.380 0.464 0.889 0.611 CB 1.740 19 residues pruned to eliminate duplicates Z: 18 14.050 2.235 0.293 0.441 0.765 0.471 CA 1.640 18 residues pruned to eliminate duplicates Z: 24 19.835 2.215 0.494 0.494 0.826 0.565 CA 1.522 24 residues pruned to eliminate duplicates Z: 20 19.671 2.308 0.348 0.444 0.895 0.632 CA 1.716 20 residues pruned to eliminate duplicates Z: 28 19.692 2.227 0.350 0.368 0.889 0.593 CA 1.634 28 residues pruned to eliminate duplicates Z: 20 18.406 2.300 0.315 0.431 0.895 0.526 CA 1.676 20 residues pruned to eliminate duplicates Z: 15 7.857 1.980 0.198 0.265 0.714 0.357 CB 1.620 15 residues pruned to eliminate duplicates Z: 23 19.263 2.197 0.481 0.436 0.909 0.636 CA 1.484 23 residues pruned to eliminate duplicates Z: 13 7.929 1.969 0.171 0.365 0.667 0.250 CB 1.721 13 residues pruned to eliminate duplicates Z: 12 9.637 2.140 0.278 0.344 0.727 0.273 CB 1.731 12 residues pruned to eliminate duplicates Z: 30 20.034 2.154 0.482 0.368 0.862 0.483 CA 1.557 30 residues pruned to eliminate duplicates Z: 17 7.664 1.901 0.210 0.239 0.688 0.375 O 1.641 17 residues pruned to eliminate duplicates Z: 9 4.708 2.110 0.272 0.187 0.500 0.250 N 1.805 9 residues pruned to eliminate duplicates Z: 18 7.024 1.938 0.472 0.237 0.706 0.412 CB 1.148 18 residues pruned to eliminate duplicates Z: 11 8.221 2.132 0.219 0.300 0.800 0.400 CB 1.562 11 residues pruned to eliminate duplicates Z: 11 16.709 2.193 0.419 0.693 1.000 0.500 CA 1.423 11 residues pruned to eliminate duplicates Z: 11 11.790 2.057 0.231 0.736 0.900 0.800 CA 1.324 11 residues pruned to eliminate duplicates Z: 9 11.745 2.155 0.370 0.716 0.875 0.750 CA 1.323 9 residues pruned to eliminate duplicates Z: 12 13.000 1.984 0.568 0.651 0.818 0.455 CA 1.338 12 residues pruned to eliminate duplicates Z: 12 13.113 2.044 0.358 0.688 0.909 0.545 CA 1.319 12 residues pruned to eliminate duplicates Z: 11 16.398 2.180 0.432 0.768 0.900 0.700 CA 1.455 11 residues pruned to eliminate duplicates Z: 11 9.683 2.150 0.214 0.637 0.700 0.500 CA 1.474 11 residues pruned to eliminate duplicates Z: 12 12.844 2.004 0.496 0.610 0.909 0.727 CA 1.281 12 residues pruned to eliminate duplicates Z: 10 15.618 2.109 0.605 0.709 0.889 0.667 CA 1.431 10 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 11 B: 30 C: 51 D: 29 E: 29 CC for partial structure against native data = 14.49 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.596, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.629, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.744, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.749, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.751, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.753, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.754, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.754, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1573 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 21.940 2.177 0.557 0.456 0.909 0.682 CA 1.587 B: 24 7.777 1.960 0.170 0.292 0.696 0.478 CB 1.283 C: 20 15.688 2.109 0.343 0.753 0.895 0.368 CA 1.132 D: 41 16.543 1.994 0.319 0.527 0.825 0.500 CA 1.174 20 residues pruned to eliminate duplicates E: 10 4.973 1.937 0.493 0.335 0.556 0.222 CB 1.236 9 residues pruned to eliminate duplicates F: 6 4.915 1.918 -0.257 0.738 1.000 1.000 CB 1.245 G: 8 3.372 1.728 -0.265 0.351 0.857 0.286 CA 1.375 8 residues pruned to eliminate duplicates H: 19 17.280 2.168 0.454 0.501 0.889 0.722 CA 1.452 19 residues pruned to eliminate duplicates I: 8 8.929 1.789 0.431 0.680 1.000 0.714 CB 1.117 6 residues pruned to eliminate duplicates J: 11 9.313 1.855 0.336 0.452 0.900 0.600 CA 1.387 11 residues pruned to eliminate duplicates K: 23 17.472 2.131 0.382 0.831 0.955 0.591 CA 0.995 23 residues pruned to eliminate duplicates L: 27 19.604 2.105 0.296 0.795 0.885 0.423 CB 1.230 27 residues pruned to eliminate duplicates M: 17 12.593 1.945 0.458 0.454 0.812 0.562 CA 1.432 13 residues pruned to eliminate duplicates N: 17 13.173 2.251 0.324 0.790 0.812 0.625 CA 1.054 17 residues pruned to eliminate duplicates O: 19 21.988 2.121 0.618 0.816 0.833 0.444 CB 1.377 P: 20 21.798 2.038 0.413 0.786 0.895 0.368 CB 1.509 21 residues pruned to eliminate duplicates Q: 16 11.271 1.969 0.480 0.840 0.867 0.667 CB 0.859 16 residues pruned to eliminate duplicates R: 25 20.942 2.062 0.516 0.829 0.958 0.625 CA 1.074 25 residues pruned to eliminate duplicates S: 15 22.885 2.091 0.634 0.908 0.857 0.429 CA 1.483 15 residues pruned to eliminate duplicates T: 13 14.109 2.222 0.244 0.553 1.000 0.750 CA 1.399 13 residues pruned to eliminate duplicates U: 19 14.448 2.134 0.313 0.436 0.944 0.611 CB 1.375 19 residues pruned to eliminate duplicates V: 18 18.119 1.860 0.485 0.887 0.882 0.706 CB 1.300 16 residues pruned to eliminate duplicates W: 6 7.567 2.005 0.835 0.815 0.800 0.600 CA 0.874 6 residues pruned to eliminate duplicates X: 19 18.260 2.144 0.370 0.844 0.778 0.556 CA 1.402 19 residues pruned to eliminate duplicates Y: 12 13.363 2.169 0.346 0.582 0.909 0.818 CA 1.403 12 residues pruned to eliminate duplicates Z: 23 24.579 2.105 0.653 0.870 0.818 0.318 CA 1.343 21 residues pruned to eliminate duplicates Z: 27 13.075 2.039 0.149 0.408 0.808 0.577 CA 1.492 15 residues pruned to eliminate duplicates Z: 16 15.117 2.013 0.506 0.483 0.867 0.667 CA 1.513 16 residues pruned to eliminate duplicates Z: 15 19.728 2.058 0.678 0.825 0.857 0.500 CA 1.344 15 residues pruned to eliminate duplicates Z: 12 12.351 2.018 0.594 0.495 0.818 0.727 CA 1.423 12 residues pruned to eliminate duplicates Z: 11 10.731 2.019 0.092 0.831 0.900 0.800 N 1.285 Z: 6 5.098 2.058 0.020 0.669 0.800 0.800 CB 1.162 Z: 14 10.194 1.977 0.175 0.797 0.846 0.692 CB 1.110 14 residues pruned to eliminate duplicates Z: 21 16.077 2.115 0.271 0.806 0.750 0.550 CA 1.366 21 residues pruned to eliminate duplicates Z: 7 6.173 1.737 0.351 0.504 0.833 0.500 O 1.283 Z: 18 17.793 2.061 0.333 0.850 0.882 0.588 CB 1.319 18 residues pruned to eliminate duplicates Z: 19 15.843 2.121 0.393 0.831 0.722 0.500 CA 1.315 19 residues pruned to eliminate duplicates Z: 28 20.087 2.205 0.375 0.469 0.815 0.593 CB 1.615 24 residues pruned to eliminate duplicates Z: 11 8.907 1.991 0.380 0.475 0.800 0.500 CB 1.315 9 residues pruned to eliminate duplicates Z: 6 7.557 1.645 0.362 0.746 1.000 0.800 CB 1.211 6 residues pruned to eliminate duplicates Z: 7 4.480 1.899 0.165 0.289 0.833 0.333 CA 1.258 6 residues pruned to eliminate duplicates Z: 8 10.867 2.069 0.594 0.738 0.714 0.143 CA 1.409 8 residues pruned to eliminate duplicates Z: 6 8.089 1.934 0.109 0.726 1.000 0.800 CA 1.376 Z: 26 14.472 2.110 0.170 0.358 0.840 0.560 CB 1.627 26 residues pruned to eliminate duplicates Z: 21 23.099 2.047 0.609 0.840 0.900 0.650 CB 1.301 21 residues pruned to eliminate duplicates Z: 14 10.226 2.007 0.136 0.495 0.923 0.615 N 1.354 14 residues pruned to eliminate duplicates Z: 8 7.726 1.345 0.534 0.895 1.000 0.857 CB 1.014 4 residues pruned to eliminate duplicates Z: 30 20.911 2.143 0.501 0.419 0.828 0.483 CB 1.587 30 residues pruned to eliminate duplicates Z: 6 2.112 1.335 0.357 0.412 0.800 0.400 O 0.714 6 residues pruned to eliminate duplicates Z: 6 8.013 1.858 0.379 0.817 0.800 0.600 CB 1.327 6 residues pruned to eliminate duplicates Z: 10 12.118 2.154 0.157 0.798 0.889 0.444 CA 1.405 11 residues pruned to eliminate duplicates Z: 24 14.784 2.126 0.203 0.524 0.957 0.696 CA 1.231 24 residues pruned to eliminate duplicates Z: 9 9.719 1.795 0.484 0.749 0.875 0.875 CB 1.180 Z: 13 13.538 1.971 0.297 0.894 1.000 0.750 CA 1.097 12 residues pruned to eliminate duplicates Z: 14 7.414 2.072 0.231 0.280 0.769 0.231 CB 1.343 14 residues pruned to eliminate duplicates Z: 12 11.327 1.973 0.332 0.536 0.909 0.545 N 1.380 12 residues pruned to eliminate duplicates Z: 13 9.750 1.943 0.082 0.537 0.833 0.750 CA 1.548 13 residues pruned to eliminate duplicates Z: 10 9.611 2.136 -0.196 0.847 1.000 0.667 CA 1.385 10 residues pruned to eliminate duplicates Z: 9 8.509 1.833 0.360 0.597 0.875 0.750 CA 1.256 9 residues pruned to eliminate duplicates Z: 21 18.605 2.167 0.476 0.840 0.850 0.500 CA 1.142 21 residues pruned to eliminate duplicates Z: 21 11.883 1.904 0.481 0.711 0.750 0.500 CA 1.037 15 residues pruned to eliminate duplicates Z: 16 14.998 1.918 0.426 0.889 1.000 0.533 CB 1.019 16 residues pruned to eliminate duplicates Z: 10 11.448 2.026 -0.001 0.811 1.000 0.778 CA 1.437 10 residues pruned to eliminate duplicates Z: 7 6.636 1.654 0.179 0.563 1.000 0.833 CA 1.306 7 residues pruned to eliminate duplicates Z: 20 11.880 2.141 0.100 0.316 0.842 0.368 CA 1.683 20 residues pruned to eliminate duplicates Z: 11 10.372 2.059 0.022 0.782 0.900 0.700 N 1.350 10 residues pruned to eliminate duplicates Z: 11 7.334 1.942 0.282 0.454 0.800 0.700 CA 1.220 11 residues pruned to eliminate duplicates Z: 16 13.693 1.842 0.366 0.571 0.867 0.667 CA 1.513 16 residues pruned to eliminate duplicates Z: 26 23.885 2.114 0.680 0.831 0.920 0.600 CA 1.099 40 residues pruned to eliminate duplicates Z: 31 15.342 2.114 0.248 0.319 0.833 0.500 CB 1.555 20 residues pruned to eliminate duplicates Z: 22 18.908 2.073 0.222 0.851 0.905 0.476 CA 1.333 22 residues pruned to eliminate duplicates Z: 23 28.351 2.103 0.683 0.881 0.909 0.273 CB 1.360 22 residues pruned to eliminate duplicates Z: 27 20.201 2.085 0.384 0.855 0.846 0.615 CA 1.197 22 residues pruned to eliminate duplicates Z: 9 9.768 2.156 0.964 0.919 0.625 0.625 CB 0.920 9 residues pruned to eliminate duplicates Z: 16 5.447 1.915 0.015 0.322 0.867 0.400 CA 1.016 Z: 10 11.758 1.851 0.312 0.859 1.000 0.667 CB 1.188 9 residues pruned to eliminate duplicates Z: 7 8.682 2.178 0.081 0.858 0.833 0.667 CA 1.331 7 residues pruned to eliminate duplicates Z: 21 22.047 2.066 0.567 0.836 0.850 0.700 CA 1.341 21 residues pruned to eliminate duplicates Z: 28 20.636 2.065 0.512 0.831 0.963 0.667 CA 0.993 34 residues pruned to eliminate duplicates Z: 12 8.887 1.802 0.396 0.446 0.818 0.545 CA 1.376 12 residues pruned to eliminate duplicates Z: 11 7.667 2.023 0.169 0.481 0.900 0.600 CB 1.161 10 residues pruned to eliminate duplicates Z: 27 18.023 2.077 0.244 0.826 0.923 0.500 CA 1.117 27 residues pruned to eliminate duplicates Z: 22 23.034 2.089 0.671 0.813 0.762 0.333 CA 1.440 22 residues pruned to eliminate duplicates Z: 7 7.064 2.159 0.039 0.822 0.833 0.833 CA 1.167 7 residues pruned to eliminate duplicates Z: 19 6.980 1.911 0.141 0.251 0.778 0.444 CB 1.293 13 residues pruned to eliminate duplicates Z: 13 10.053 1.839 0.596 0.456 0.750 0.583 N 1.378 13 residues pruned to eliminate duplicates Z: 7 7.992 2.099 -0.058 0.807 1.000 0.833 N 1.263 7 residues pruned to eliminate duplicates Z: 15 10.871 2.111 0.458 0.337 0.857 0.357 CA 1.317 15 residues pruned to eliminate duplicates Z: 7 3.055 1.585 -0.026 0.449 0.833 0.500 CB 1.021 Z: 20 13.856 2.036 0.448 0.869 0.947 0.842 CA 0.831 20 residues pruned to eliminate duplicates Z: 27 19.528 2.022 0.549 0.864 0.769 0.462 CA 1.164 27 residues pruned to eliminate duplicates Z: 22 9.773 2.069 0.074 0.342 0.714 0.429 CA 1.595 14 residues pruned to eliminate duplicates Z: 9 3.889 1.730 0.365 0.854 0.750 0.750 CA 0.573 8 residues pruned to eliminate duplicates Z: 20 8.158 1.800 0.276 0.498 0.842 0.632 CA 0.970 13 residues pruned to eliminate duplicates Z: 20 15.922 2.113 0.258 0.860 0.947 0.789 CA 1.066 20 residues pruned to eliminate duplicates Z: 11 9.709 1.844 0.523 0.479 0.800 0.500 CB 1.396 11 residues pruned to eliminate duplicates Z: 14 10.709 2.023 0.227 0.894 1.000 0.846 CA 0.858 14 residues pruned to eliminate duplicates Z: 6 4.297 1.681 -0.104 0.555 1.000 0.600 N 1.209 Z: 45 21.362 2.109 0.268 0.615 0.841 0.500 CA 1.284 53 residues pruned to eliminate duplicates Z: 17 8.809 2.028 0.198 0.342 0.875 0.625 CA 1.231 17 residues pruned to eliminate duplicates Z: 21 20.157 1.985 0.495 0.880 1.000 0.650 CA 1.101 21 residues pruned to eliminate duplicates Z: 29 31.674 2.085 0.684 0.880 1.000 0.536 CA 1.236 31 residues pruned to eliminate duplicates Z: 29 20.266 1.947 0.444 0.811 0.857 0.429 CA 1.212 29 residues pruned to eliminate duplicates Z: 11 6.304 2.036 0.097 0.382 0.700 0.600 CA 1.445 11 residues pruned to eliminate duplicates Z: 11 7.273 1.784 0.299 0.526 0.900 0.600 N 1.075 Z: 16 12.875 2.219 0.395 0.478 0.800 0.533 CA 1.373 16 residues pruned to eliminate duplicates Z: 19 14.202 2.122 0.319 0.831 0.667 0.333 CB 1.348 19 residues pruned to eliminate duplicates Z: 21 12.582 2.015 0.360 0.447 0.800 0.600 CB 1.355 21 residues pruned to eliminate duplicates Z: 27 20.052 2.176 0.539 0.423 0.885 0.692 CA 1.438 27 residues pruned to eliminate duplicates Z: 11 10.231 1.936 0.375 0.394 0.800 0.400 CB 1.700 13 residues pruned to eliminate duplicates Z: 6 6.326 1.766 1.216 0.841 1.000 0.800 CA 0.539 6 residues pruned to eliminate duplicates Z: 11 7.012 2.020 0.003 0.758 0.700 0.500 N 1.243 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 12.932 2.080 0.151 0.827 1.000 0.600 CA 1.287 11 residues pruned to eliminate duplicates Z: 12 14.236 1.995 0.491 0.734 0.909 0.727 CA 1.286 11 residues pruned to eliminate duplicates Z: 11 12.984 2.100 0.093 0.780 1.000 0.800 CA 1.397 11 residues pruned to eliminate duplicates Z: 10 14.499 2.177 0.319 0.799 0.889 0.889 CA 1.458 10 residues pruned to eliminate duplicates Z: 10 6.947 2.012 0.253 0.629 0.556 0.556 CA 1.465 10 residues pruned to eliminate duplicates Z: 11 10.109 1.902 0.193 0.640 1.000 0.700 N 1.235 11 residues pruned to eliminate duplicates Z: 12 9.710 1.999 0.487 0.624 0.727 0.455 CA 1.204 12 residues pruned to eliminate duplicates Z: 11 13.167 2.128 0.200 0.713 1.000 0.600 CA 1.344 11 residues pruned to eliminate duplicates Z: 13 11.375 1.894 0.476 0.636 0.833 0.583 N 1.241 14 residues pruned to eliminate duplicates Z: 6 3.198 1.776 0.022 0.359 0.800 0.800 CA 1.146 6 residues pruned to eliminate duplicates Z: 18 7.459 1.968 0.155 0.331 0.824 0.294 CB 1.162 18 residues pruned to eliminate duplicates Z: 11 5.468 2.092 -0.111 0.334 0.900 0.200 CB 1.238 11 residues pruned to eliminate duplicates Z: 11 7.887 2.032 0.226 0.398 0.900 0.500 CB 1.238 11 residues pruned to eliminate duplicates Z: 31 11.511 2.064 0.058 0.305 0.800 0.500 CA 1.495 26 residues pruned to eliminate duplicates 6 1.640 1.833 0.174 0.225 0.800 0.200 CA 0.588 ? Z: 7 2.962 1.658 0.173 0.304 0.667 0.333 CA 1.159 7 residues pruned to eliminate duplicates Z: 45 20.651 2.129 0.254 0.543 0.886 0.500 CA 1.262 45 residues pruned to eliminate duplicates Z: 17 7.518 2.082 0.021 0.326 0.812 0.625 CA 1.318 19 residues pruned to eliminate duplicates Z: 22 14.592 2.177 0.140 0.716 1.000 0.667 CB 1.055 22 residues pruned to eliminate duplicates Z: 46 20.717 2.158 0.313 0.575 0.844 0.622 CA 1.201 46 residues pruned to eliminate duplicates Z: 31 13.801 2.106 0.163 0.431 0.833 0.533 CA 1.325 31 residues pruned to eliminate duplicates Z: 39 18.437 2.103 0.223 0.529 0.947 0.553 CA 1.192 39 residues pruned to eliminate duplicates Z: 50 22.659 2.133 0.336 0.566 0.918 0.531 CA 1.161 47 residues pruned to eliminate duplicates Z: 9 8.456 2.143 -0.024 0.575 1.000 0.375 CA 1.329 9 residues pruned to eliminate duplicates Z: 34 19.345 2.149 0.287 0.597 0.909 0.515 CA 1.221 34 residues pruned to eliminate duplicates Z: 30 13.649 2.103 0.330 0.685 0.897 0.517 CA 0.853 29 residues pruned to eliminate duplicates Z: 28 20.113 2.093 0.508 0.845 0.963 0.778 CA 0.947 28 residues pruned to eliminate duplicates Z: 51 21.776 2.147 0.323 0.566 0.860 0.520 CA 1.183 50 residues pruned to eliminate duplicates Z: 25 22.502 2.193 0.383 0.807 1.000 0.542 CA 1.159 34 residues pruned to eliminate duplicates Z: 26 18.880 2.132 0.424 0.828 0.880 0.600 CA 1.064 26 residues pruned to eliminate duplicates Z: 10 17.565 2.162 0.555 0.848 1.000 0.333 CA 1.292 10 residues pruned to eliminate duplicates Z: 40 18.150 2.148 0.321 0.586 0.769 0.487 CA 1.226 40 residues pruned to eliminate duplicates Z: 48 18.904 2.084 0.381 0.542 0.766 0.511 CA 1.200 48 residues pruned to eliminate duplicates Z: 47 20.558 2.144 0.295 0.573 0.870 0.500 CA 1.171 47 residues pruned to eliminate duplicates Z: 49 23.394 2.121 0.409 0.579 0.854 0.521 CA 1.226 40 residues pruned to eliminate duplicates Z: 15 19.863 2.079 0.496 0.894 1.000 0.714 CA 1.225 22 residues pruned to eliminate duplicates Z: 28 17.715 2.115 0.253 0.802 0.852 0.519 CA 1.159 28 residues pruned to eliminate duplicates Z: 20 13.175 2.078 0.363 0.677 0.842 0.421 CA 1.077 14 residues pruned to eliminate duplicates Z: 15 20.187 2.038 0.727 0.882 1.000 0.643 CA 1.109 21 residues pruned to eliminate duplicates Z: 13 18.972 2.158 0.641 0.890 0.833 0.500 CB 1.335 14 residues pruned to eliminate duplicates Z: 13 19.202 2.149 0.688 0.896 0.917 0.667 CA 1.194 13 residues pruned to eliminate duplicates Z: 48 21.341 2.131 0.325 0.542 0.851 0.532 CA 1.243 42 residues pruned to eliminate duplicates Z: 25 23.259 2.117 0.698 0.857 0.833 0.583 CA 1.168 25 residues pruned to eliminate duplicates Z: 50 22.646 2.131 0.392 0.552 0.796 0.429 CA 1.302 49 residues pruned to eliminate duplicates Z: 14 19.344 2.062 0.722 0.896 0.923 0.692 CA 1.172 14 residues pruned to eliminate duplicates Z: 48 21.437 2.109 0.384 0.582 0.766 0.404 CA 1.292 48 residues pruned to eliminate duplicates Z: 39 24.170 2.141 0.427 0.670 0.895 0.447 CB 1.225 39 residues pruned to eliminate duplicates Z: 17 16.736 2.064 0.548 0.762 0.875 0.562 CA 1.186 17 residues pruned to eliminate duplicates Z: 49 20.486 2.105 0.298 0.554 0.792 0.417 CB 1.297 49 residues pruned to eliminate duplicates Z: 50 21.800 2.149 0.321 0.567 0.837 0.408 CA 1.229 50 residues pruned to eliminate duplicates Z: 48 24.214 2.157 0.370 0.602 0.851 0.553 CA 1.274 48 residues pruned to eliminate duplicates Z: 19 16.449 2.116 0.499 0.681 0.833 0.500 CA 1.242 19 residues pruned to eliminate duplicates Z: 30 25.224 2.099 0.645 0.836 0.862 0.448 CA 1.178 29 residues pruned to eliminate duplicates Z: 15 18.050 2.132 0.507 0.857 1.000 0.429 CA 1.106 15 residues pruned to eliminate duplicates Z: 27 29.180 2.161 0.591 0.842 0.962 0.308 CA 1.290 27 residues pruned to eliminate duplicates Z: 29 32.335 2.148 0.710 0.853 0.893 0.464 CA 1.377 29 residues pruned to eliminate duplicates Z: 29 26.460 2.124 0.527 0.848 0.857 0.429 CA 1.334 29 residues pruned to eliminate duplicates Z: 31 31.995 2.102 0.586 0.845 0.967 0.367 CA 1.348 31 residues pruned to eliminate duplicates Z: 28 27.578 2.164 0.665 0.845 0.815 0.333 CA 1.344 28 residues pruned to eliminate duplicates Z: 23 22.160 2.197 0.565 0.809 0.773 0.318 CA 1.359 23 residues pruned to eliminate duplicates Z: 30 26.354 2.129 0.585 0.828 0.828 0.310 CA 1.320 30 residues pruned to eliminate duplicates Z: 28 25.069 2.124 0.591 0.817 0.852 0.333 CA 1.272 28 residues pruned to eliminate duplicates Z: 29 32.415 2.151 0.766 0.879 0.893 0.393 CA 1.309 29 residues pruned to eliminate duplicates Z: 20 25.682 2.179 0.545 0.868 0.842 0.421 CB 1.520 20 residues pruned to eliminate duplicates Z: 23 22.099 2.075 0.585 0.758 0.773 0.227 CA 1.474 23 residues pruned to eliminate duplicates Z: 21 28.739 2.178 0.648 0.868 0.900 0.400 CA 1.454 21 residues pruned to eliminate duplicates Z: 24 24.216 2.102 0.647 0.781 0.783 0.217 CA 1.456 24 residues pruned to eliminate duplicates Z: 18 23.075 2.140 0.768 0.844 0.765 0.353 CA 1.438 18 residues pruned to eliminate duplicates Z: 22 18.659 2.071 0.513 0.808 0.714 0.286 CB 1.391 22 residues pruned to eliminate duplicates Z: 28 18.965 2.068 0.677 0.680 0.778 0.370 CA 1.147 28 residues pruned to eliminate duplicates Z: 28 21.962 2.052 0.590 0.706 0.926 0.333 CA 1.160 28 residues pruned to eliminate duplicates Z: 29 25.370 2.091 0.660 0.827 0.786 0.286 CB 1.325 29 residues pruned to eliminate duplicates Z: 22 20.284 2.088 0.600 0.815 0.714 0.381 CB 1.410 22 residues pruned to eliminate duplicates Z: 18 19.238 2.048 0.750 0.706 0.824 0.412 CA 1.310 18 residues pruned to eliminate duplicates Z: 12 14.685 2.090 0.497 0.630 0.818 0.273 CB 1.531 12 residues pruned to eliminate duplicates Z: 29 22.741 2.057 0.592 0.833 0.786 0.321 CA 1.253 29 residues pruned to eliminate duplicates Z: 9 3.419 1.615 0.207 0.257 0.750 0.125 CA 1.093 9 residues pruned to eliminate duplicates Z: 21 16.271 2.044 0.395 0.793 0.850 0.350 CB 1.162 21 residues pruned to eliminate duplicates Z: 19 13.581 2.054 0.447 0.816 0.722 0.222 CB 1.133 19 residues pruned to eliminate duplicates Z: 31 22.637 2.170 0.428 0.444 0.900 0.600 CA 1.570 31 residues pruned to eliminate duplicates Z: 30 17.841 2.225 0.313 0.412 0.793 0.517 CA 1.569 30 residues pruned to eliminate duplicates Z: 10 14.857 2.129 0.526 0.561 0.889 0.556 CB 1.616 10 residues pruned to eliminate duplicates Z: 30 21.465 2.194 0.439 0.450 0.828 0.621 CB 1.606 30 residues pruned to eliminate duplicates Z: 24 23.838 2.225 0.457 0.529 0.913 0.652 CA 1.632 24 residues pruned to eliminate duplicates Z: 9 13.711 2.194 0.456 0.718 0.875 0.875 CA 1.424 9 residues pruned to eliminate duplicates Z: 28 23.873 2.256 0.509 0.438 0.889 0.593 CB 1.618 28 residues pruned to eliminate duplicates Z: 30 22.311 2.163 0.444 0.462 0.862 0.586 CA 1.599 30 residues pruned to eliminate duplicates Z: 24 18.579 2.162 0.544 0.462 0.826 0.652 CA 1.461 24 residues pruned to eliminate duplicates Z: 28 24.864 2.260 0.499 0.510 0.852 0.667 CB 1.642 28 residues pruned to eliminate duplicates Z: 19 12.805 2.168 0.337 0.391 0.833 0.611 CA 1.402 19 residues pruned to eliminate duplicates Z: 20 18.628 2.339 0.236 0.479 0.842 0.474 CB 1.793 20 residues pruned to eliminate duplicates Z: 19 16.546 2.276 0.372 0.472 0.778 0.556 CA 1.652 19 residues pruned to eliminate duplicates Z: 19 19.446 2.263 0.406 0.448 0.944 0.500 CA 1.609 19 residues pruned to eliminate duplicates Z: 26 18.656 2.166 0.484 0.394 0.880 0.480 CA 1.476 26 residues pruned to eliminate duplicates Z: 24 20.655 2.224 0.510 0.519 0.826 0.696 CA 1.523 24 residues pruned to eliminate duplicates Z: 19 20.081 2.309 0.374 0.493 0.889 0.722 CB 1.691 19 residues pruned to eliminate duplicates Z: 30 20.234 2.216 0.373 0.446 0.862 0.655 CA 1.513 30 residues pruned to eliminate duplicates Z: 15 11.003 2.008 0.177 0.412 0.786 0.429 CA 1.736 8 residues pruned to eliminate duplicates Z: 6 4.040 1.656 0.435 0.271 0.800 0.600 N 1.232 6 residues pruned to eliminate duplicates Z: 17 9.938 2.003 0.275 0.386 0.688 0.438 CB 1.597 17 residues pruned to eliminate duplicates Z: 6 3.146 1.519 0.182 0.295 0.800 0.600 CA 1.232 6 residues pruned to eliminate duplicates Z: 9 3.554 1.987 0.181 0.287 0.500 0.250 CB 1.360 9 residues pruned to eliminate duplicates Z: 15 12.566 2.205 0.163 0.508 0.786 0.500 CA 1.653 15 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 11 B: 30 C: 51 D: 29 E: 29 CC for partial structure against native data = 14.10 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.593, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.624, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.724, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.747, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.749, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.751, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.751, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.752, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1575 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 21.488 2.228 0.396 0.392 0.852 0.556 N 1.750 B: 22 17.191 2.052 0.610 0.848 0.905 0.667 CA 0.931 C: 19 19.747 2.277 0.383 0.471 0.889 0.611 CB 1.714 19 residues pruned to eliminate duplicates D: 8 4.633 1.731 0.168 0.350 0.714 0.571 CA 1.426 E: 14 11.673 1.968 0.143 0.494 0.923 0.538 CA 1.570 8 residues pruned to eliminate duplicates F: 49 23.677 2.132 0.290 0.589 0.875 0.542 CA 1.304 22 residues pruned to eliminate duplicates G: 9 3.591 1.817 0.191 0.266 0.750 0.375 CB 1.021 6 residues pruned to eliminate duplicates H: 33 13.099 2.055 0.145 0.311 0.812 0.469 CB 1.494 11 residues pruned to eliminate duplicates I: 14 13.962 1.988 0.379 0.899 1.000 0.538 CB 1.010 14 residues pruned to eliminate duplicates J: 26 17.869 2.023 0.587 0.837 0.840 0.480 CA 0.991 26 residues pruned to eliminate duplicates K: 10 12.839 2.111 0.501 0.880 1.000 0.889 CA 0.979 10 residues pruned to eliminate duplicates L: 22 22.607 2.054 0.732 0.796 0.810 0.333 CB 1.321 M: 7 9.011 1.621 0.466 0.878 1.000 1.000 CA 1.123 7 residues pruned to eliminate duplicates N: 29 13.663 2.021 0.259 0.392 0.821 0.536 CA 1.385 29 residues pruned to eliminate duplicates O: 19 13.144 2.102 0.127 0.780 0.889 0.556 CA 1.149 19 residues pruned to eliminate duplicates P: 16 6.827 1.789 0.316 0.345 0.733 0.333 CA 1.208 16 residues pruned to eliminate duplicates Q: 14 14.288 1.931 0.639 0.719 0.769 0.231 CB 1.335 14 residues pruned to eliminate duplicates R: 32 13.763 2.091 0.171 0.281 0.871 0.484 CA 1.483 32 residues pruned to eliminate duplicates S: 13 10.549 2.087 0.415 0.882 0.917 0.917 CA 0.814 13 residues pruned to eliminate duplicates T: 20 19.573 2.141 0.450 0.820 0.737 0.368 CB 1.487 20 residues pruned to eliminate duplicates U: 17 9.515 2.027 0.126 0.422 0.812 0.438 CA 1.392 17 residues pruned to eliminate duplicates V: 27 19.247 2.153 0.461 0.773 0.846 0.346 CA 1.114 27 residues pruned to eliminate duplicates W: 29 16.574 2.193 0.364 0.365 0.750 0.464 CB 1.614 28 residues pruned to eliminate duplicates X: 29 25.450 2.114 0.491 0.848 0.893 0.679 CA 1.268 22 residues pruned to eliminate duplicates Y: 12 9.836 2.155 0.301 0.564 0.818 0.636 CA 1.216 12 residues pruned to eliminate duplicates Z: 21 22.307 2.149 0.277 0.836 0.950 0.450 CA 1.432 21 residues pruned to eliminate duplicates Z: 6 4.670 1.667 0.464 0.484 0.800 0.600 C 1.086 6 residues pruned to eliminate duplicates Z: 22 21.179 2.052 0.471 0.874 1.000 0.667 CA 1.115 22 residues pruned to eliminate duplicates Z: 26 21.318 2.024 0.506 0.768 0.880 0.560 CA 1.253 26 residues pruned to eliminate duplicates Z: 11 9.504 1.828 0.386 0.694 0.900 0.500 CB 1.104 Z: 14 21.926 2.166 0.423 0.873 0.923 0.615 CA 1.557 15 residues pruned to eliminate duplicates Z: 26 12.332 2.013 0.255 0.370 0.760 0.520 CA 1.476 26 residues pruned to eliminate duplicates Z: 29 27.140 2.094 0.458 0.872 0.857 0.536 CA 1.429 29 residues pruned to eliminate duplicates Z: 29 20.839 2.170 0.477 0.417 0.893 0.571 CA 1.501 30 residues pruned to eliminate duplicates Z: 12 5.798 1.848 0.255 0.344 0.818 0.636 CA 1.091 12 residues pruned to eliminate duplicates Z: 10 9.364 1.876 0.415 0.642 0.889 0.667 CA 1.159 10 residues pruned to eliminate duplicates Z: 9 7.347 1.606 0.633 0.412 0.875 0.500 CA 1.241 Z: 21 11.517 2.145 0.077 0.307 0.950 0.500 CA 1.454 21 residues pruned to eliminate duplicates Z: 26 19.599 2.101 0.247 0.806 0.960 0.720 CA 1.193 26 residues pruned to eliminate duplicates Z: 28 18.887 2.043 0.322 0.836 0.852 0.704 CA 1.183 28 residues pruned to eliminate duplicates Z: 16 12.116 1.945 0.387 0.398 0.867 0.400 CA 1.491 22 residues pruned to eliminate duplicates Z: 10 10.308 1.825 0.523 0.787 1.000 0.556 CA 0.961 10 residues pruned to eliminate duplicates Z: 14 14.559 2.071 0.288 0.868 0.846 0.615 CA 1.307 14 residues pruned to eliminate duplicates Z: 11 9.773 2.018 0.109 0.754 0.900 0.400 N 1.224 Z: 30 22.103 2.124 0.536 0.394 0.897 0.586 CB 1.570 29 residues pruned to eliminate duplicates Z: 11 9.721 2.056 0.133 0.752 0.800 0.600 CA 1.318 11 residues pruned to eliminate duplicates Z: 11 12.480 2.102 0.367 0.750 0.900 0.600 CA 1.221 11 residues pruned to eliminate duplicates Z: 16 16.386 2.066 0.309 0.870 0.800 0.400 CA 1.428 16 residues pruned to eliminate duplicates Z: 21 16.621 2.027 0.551 0.717 0.800 0.500 CB 1.215 21 residues pruned to eliminate duplicates Z: 13 8.616 1.918 0.193 0.483 0.917 0.583 CA 1.206 13 residues pruned to eliminate duplicates Z: 12 14.957 1.937 0.775 0.797 0.909 0.727 CA 1.112 11 residues pruned to eliminate duplicates Z: 30 12.852 2.083 0.195 0.308 0.793 0.517 CA 1.496 30 residues pruned to eliminate duplicates Z: 19 13.623 2.046 0.370 0.862 0.833 0.722 CA 1.009 19 residues pruned to eliminate duplicates Z: 8 5.185 1.619 0.297 0.822 0.857 0.429 CA 0.824 8 residues pruned to eliminate duplicates Z: 20 21.470 2.166 0.424 0.810 0.842 0.474 CA 1.447 21 residues pruned to eliminate duplicates Z: 16 15.727 1.978 0.536 0.847 0.867 0.533 CB 1.145 20 residues pruned to eliminate duplicates Z: 20 18.483 2.028 0.668 0.852 0.947 0.737 CA 0.979 20 residues pruned to eliminate duplicates Z: 6 7.622 1.756 0.360 0.620 1.000 0.800 N 1.274 7 residues pruned to eliminate duplicates Z: 11 9.805 1.971 0.284 0.776 0.800 0.800 N 1.201 11 residues pruned to eliminate duplicates Z: 9 6.191 1.795 -0.091 0.657 1.000 0.750 C 1.159 Z: 28 20.154 2.183 0.381 0.442 0.889 0.593 CA 1.536 28 residues pruned to eliminate duplicates Z: 25 14.868 2.203 0.279 0.458 0.792 0.542 CA 1.421 25 residues pruned to eliminate duplicates Z: 7 3.873 1.669 0.323 0.426 0.667 0.500 CA 1.160 Z: 29 25.000 2.059 0.436 0.878 0.964 0.679 CA 1.203 29 residues pruned to eliminate duplicates Z: 7 7.830 1.718 0.272 0.507 1.000 0.833 C 1.452 Z: 28 22.899 2.022 0.416 0.873 0.926 0.519 CA 1.211 28 residues pruned to eliminate duplicates Z: 12 15.758 2.104 0.428 0.841 0.909 0.636 CA 1.297 12 residues pruned to eliminate duplicates Z: 6 3.034 1.508 0.605 0.300 0.800 0.400 CA 0.876 Z: 10 6.695 2.033 0.406 0.307 0.778 0.444 N 1.243 10 residues pruned to eliminate duplicates Z: 29 16.714 2.001 0.256 0.788 0.786 0.286 CA 1.242 28 residues pruned to eliminate duplicates Z: 28 19.146 2.140 0.406 0.467 0.815 0.630 CA 1.554 28 residues pruned to eliminate duplicates 6 1.634 1.535 0.251 0.333 0.600 0.400 CB 0.762 ? Z: 10 6.342 2.089 0.010 0.355 0.889 0.667 CB 1.318 10 residues pruned to eliminate duplicates Z: 19 19.114 2.110 0.460 0.820 0.778 0.389 CA 1.424 19 residues pruned to eliminate duplicates Z: 21 21.212 2.152 0.569 0.862 0.800 0.650 CA 1.290 21 residues pruned to eliminate duplicates Z: 9 5.784 1.755 0.237 0.237 0.875 0.500 O 1.461 9 residues pruned to eliminate duplicates Z: 11 13.034 2.058 0.299 0.575 0.800 0.500 CA 1.793 11 residues pruned to eliminate duplicates Z: 12 14.257 2.186 0.351 0.782 0.909 0.545 CA 1.249 12 residues pruned to eliminate duplicates Z: 22 17.613 2.214 0.337 0.538 0.857 0.619 CA 1.459 22 residues pruned to eliminate duplicates Z: 13 6.998 1.965 0.224 0.425 0.750 0.500 CA 1.211 13 residues pruned to eliminate duplicates Z: 11 9.412 2.028 0.391 0.476 0.900 0.700 CB 1.201 11 residues pruned to eliminate duplicates Z: 29 28.528 2.106 0.463 0.863 0.929 0.643 CA 1.383 29 residues pruned to eliminate duplicates Z: 19 13.992 2.165 0.217 0.813 0.889 0.611 CA 1.072 19 residues pruned to eliminate duplicates Z: 11 11.472 2.084 0.467 0.338 0.900 0.600 N 1.574 11 residues pruned to eliminate duplicates Z: 10 11.502 2.155 0.184 0.790 0.889 0.778 CA 1.309 10 residues pruned to eliminate duplicates Z: 7 3.810 1.889 0.092 0.472 0.833 0.667 CA 0.931 Z: 19 14.402 1.976 0.461 0.820 0.778 0.333 CB 1.145 19 residues pruned to eliminate duplicates Z: 31 12.610 2.098 0.071 0.347 0.800 0.433 CA 1.512 31 residues pruned to eliminate duplicates Z: 12 13.057 2.079 0.387 0.502 0.818 0.545 CB 1.666 10 residues pruned to eliminate duplicates Z: 11 10.513 1.995 0.149 0.805 0.900 0.700 CA 1.235 11 residues pruned to eliminate duplicates Z: 24 19.616 2.093 0.522 0.413 0.957 0.696 CA 1.470 24 residues pruned to eliminate duplicates Z: 32 13.679 1.997 0.098 0.307 0.935 0.516 CB 1.485 32 residues pruned to eliminate duplicates Z: 14 6.503 1.712 0.110 0.526 0.846 0.692 CB 1.094 11 residues pruned to eliminate duplicates Z: 7 3.802 1.682 -0.310 0.485 1.000 0.667 O 1.358 7 residues pruned to eliminate duplicates Z: 11 5.155 1.754 0.109 0.462 0.800 0.600 CB 1.088 11 residues pruned to eliminate duplicates Z: 19 15.677 2.000 0.577 0.819 0.722 0.444 CA 1.230 19 residues pruned to eliminate duplicates Z: 6 3.040 1.906 0.085 0.295 0.600 0.600 CA 1.378 7 residues pruned to eliminate duplicates Z: 29 22.717 2.218 0.408 0.514 0.857 0.571 CA 1.583 29 residues pruned to eliminate duplicates Z: 9 13.584 2.208 0.506 0.910 0.875 0.500 CA 1.171 9 residues pruned to eliminate duplicates Z: 13 17.018 2.222 0.483 0.560 0.917 0.583 CA 1.534 13 residues pruned to eliminate duplicates Z: 26 20.712 2.060 0.400 0.807 1.000 0.640 CA 1.099 26 residues pruned to eliminate duplicates Z: 24 19.594 2.187 0.565 0.842 0.783 0.435 CA 1.137 24 residues pruned to eliminate duplicates Z: 17 6.649 1.934 -0.014 0.334 0.750 0.438 N 1.392 14 residues pruned to eliminate duplicates Z: 26 22.238 1.962 0.536 0.863 1.000 0.520 CA 1.083 26 residues pruned to eliminate duplicates Z: 14 8.118 2.033 0.043 0.391 0.846 0.462 N 1.407 17 residues pruned to eliminate duplicates Z: 46 20.224 2.125 0.203 0.616 0.778 0.444 CA 1.359 46 residues pruned to eliminate duplicates Z: 11 7.406 1.939 0.171 0.849 0.800 0.700 CA 0.956 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 10.093 1.857 0.302 0.679 0.900 0.600 CA 1.244 11 residues pruned to eliminate duplicates Z: 11 10.378 2.044 0.267 0.738 0.900 0.600 CA 1.137 11 residues pruned to eliminate duplicates Z: 9 14.544 2.170 0.297 0.764 1.000 0.750 CA 1.445 9 residues pruned to eliminate duplicates Z: 10 13.381 2.194 0.250 0.776 0.889 0.556 CA 1.433 10 residues pruned to eliminate duplicates Z: 11 12.359 2.075 0.223 0.763 0.900 0.600 N 1.355 11 residues pruned to eliminate duplicates Z: 13 8.824 1.857 0.186 0.665 0.833 0.500 CA 1.191 13 residues pruned to eliminate duplicates Z: 10 11.553 2.165 0.310 0.793 0.778 0.667 CA 1.351 10 residues pruned to eliminate duplicates Z: 12 8.852 1.984 0.415 0.592 0.727 0.273 CA 1.197 12 residues pruned to eliminate duplicates Z: 12 12.459 1.969 0.385 0.706 0.909 0.545 N 1.257 12 residues pruned to eliminate duplicates Z: 23 9.743 2.023 0.229 0.228 0.864 0.409 CA 1.329 23 residues pruned to eliminate duplicates Z: 32 13.136 2.094 0.165 0.329 0.742 0.419 CA 1.573 32 residues pruned to eliminate duplicates Z: 13 9.294 2.115 -0.107 0.527 0.833 0.583 CA 1.660 13 residues pruned to eliminate duplicates Z: 31 13.543 2.111 0.113 0.324 0.833 0.500 CB 1.533 19 residues pruned to eliminate duplicates 6 1.564 1.564 0.707 0.179 0.600 0.400 CA 0.643 ? 6 1.855 1.382 0.849 0.273 0.400 0.400 CA 1.050 ? Z: 6 3.020 1.988 -0.117 0.235 1.000 0.200 CA 1.047 4 residues pruned to eliminate duplicates Z: 7 2.882 1.541 0.234 0.434 0.833 0.500 CA 0.795 7 residues pruned to eliminate duplicates Z: 17 8.894 2.108 0.292 0.211 0.812 0.438 CA 1.412 17 residues pruned to eliminate duplicates Z: 50 19.756 2.146 0.237 0.567 0.878 0.490 CA 1.136 50 residues pruned to eliminate duplicates Z: 28 11.646 2.128 0.138 0.431 0.778 0.407 CA 1.277 28 residues pruned to eliminate duplicates Z: 41 18.781 2.145 0.354 0.569 0.850 0.500 CA 1.125 41 residues pruned to eliminate duplicates Z: 30 15.185 2.152 0.115 0.552 0.931 0.655 CA 1.199 30 residues pruned to eliminate duplicates Z: 33 13.090 2.083 0.190 0.392 0.844 0.344 CA 1.241 33 residues pruned to eliminate duplicates Z: 48 19.339 2.034 0.375 0.559 0.894 0.468 CA 1.066 48 residues pruned to eliminate duplicates Z: 35 14.175 2.097 0.247 0.408 0.853 0.382 CA 1.199 35 residues pruned to eliminate duplicates Z: 51 24.868 2.127 0.382 0.580 0.920 0.560 CA 1.204 54 residues pruned to eliminate duplicates Z: 27 22.103 2.121 0.395 0.827 0.962 0.615 CA 1.148 27 residues pruned to eliminate duplicates Z: 41 22.065 2.114 0.319 0.609 0.900 0.475 CB 1.254 41 residues pruned to eliminate duplicates Z: 54 17.402 2.027 0.351 0.473 0.830 0.491 CA 1.081 54 residues pruned to eliminate duplicates Z: 49 22.833 2.149 0.328 0.580 0.896 0.562 CA 1.193 52 residues pruned to eliminate duplicates Z: 24 20.342 2.167 0.594 0.833 0.913 0.652 CA 1.009 24 residues pruned to eliminate duplicates Z: 51 23.245 2.144 0.345 0.579 0.900 0.540 CA 1.174 51 residues pruned to eliminate duplicates Z: 42 22.840 2.111 0.321 0.641 0.902 0.463 CA 1.242 42 residues pruned to eliminate duplicates Z: 29 16.808 2.164 0.300 0.726 0.821 0.571 CB 1.121 29 residues pruned to eliminate duplicates Z: 41 18.283 2.120 0.265 0.563 0.800 0.525 CB 1.268 41 residues pruned to eliminate duplicates Z: 52 21.704 2.138 0.252 0.549 0.863 0.529 CA 1.255 52 residues pruned to eliminate duplicates Z: 36 21.505 2.188 0.217 0.659 0.914 0.486 CA 1.288 36 residues pruned to eliminate duplicates Z: 42 19.183 2.112 0.349 0.612 0.780 0.463 CA 1.212 42 residues pruned to eliminate duplicates Z: 31 18.783 2.168 0.253 0.711 0.900 0.567 CB 1.158 31 residues pruned to eliminate duplicates Z: 36 28.023 2.191 0.564 0.647 0.914 0.571 CA 1.319 42 residues pruned to eliminate duplicates Z: 18 24.636 2.141 0.723 0.876 0.941 0.529 CA 1.250 16 residues pruned to eliminate duplicates Z: 16 15.851 1.980 0.590 0.827 0.867 0.467 CB 1.130 16 residues pruned to eliminate duplicates Z: 22 19.225 2.089 0.654 0.705 0.857 0.476 CA 1.176 22 residues pruned to eliminate duplicates Z: 46 23.413 2.156 0.234 0.612 0.911 0.511 CA 1.295 46 residues pruned to eliminate duplicates Z: 47 24.445 2.144 0.337 0.569 0.870 0.457 CB 1.353 47 residues pruned to eliminate duplicates Z: 20 16.908 2.108 0.517 0.668 0.842 0.421 CA 1.233 20 residues pruned to eliminate duplicates Z: 49 22.782 2.152 0.333 0.584 0.812 0.542 CA 1.302 49 residues pruned to eliminate duplicates Z: 20 17.277 2.136 0.525 0.708 0.842 0.579 CA 1.196 15 residues pruned to eliminate duplicates Z: 14 21.081 2.091 0.847 0.906 0.923 0.462 CA 1.167 14 residues pruned to eliminate duplicates Z: 30 25.431 2.173 0.547 0.745 0.897 0.448 CA 1.259 30 residues pruned to eliminate duplicates Z: 29 23.774 2.147 0.526 0.810 0.857 0.464 CA 1.221 29 residues pruned to eliminate duplicates Z: 51 21.755 2.161 0.362 0.560 0.780 0.420 CA 1.265 51 residues pruned to eliminate duplicates Z: 19 21.052 2.131 0.706 0.714 1.000 0.556 CA 1.125 19 residues pruned to eliminate duplicates Z: 24 20.121 2.142 0.609 0.689 0.826 0.391 CA 1.239 24 residues pruned to eliminate duplicates Z: 49 24.083 2.128 0.374 0.581 0.854 0.479 CA 1.287 49 residues pruned to eliminate duplicates Z: 28 30.275 2.032 0.716 0.841 0.926 0.667 CA 1.346 28 residues pruned to eliminate duplicates Z: 28 26.853 2.144 0.549 0.861 0.889 0.519 CA 1.286 28 residues pruned to eliminate duplicates Z: 28 26.685 2.203 0.461 0.806 0.889 0.407 CA 1.374 28 residues pruned to eliminate duplicates Z: 12 14.912 2.084 0.544 0.708 0.909 0.545 CA 1.272 12 residues pruned to eliminate duplicates Z: 12 13.549 2.031 0.532 0.717 0.909 0.545 CA 1.187 12 residues pruned to eliminate duplicates Z: 29 23.303 2.157 0.476 0.785 0.821 0.464 CA 1.310 29 residues pruned to eliminate duplicates Z: 29 29.108 2.182 0.516 0.851 0.857 0.500 CA 1.436 29 residues pruned to eliminate duplicates Z: 29 29.143 2.120 0.500 0.842 0.929 0.536 CA 1.390 29 residues pruned to eliminate duplicates Z: 29 30.139 2.117 0.491 0.863 0.964 0.714 CA 1.373 29 residues pruned to eliminate duplicates Z: 28 28.453 2.167 0.408 0.873 0.926 0.667 CA 1.412 28 residues pruned to eliminate duplicates Z: 27 18.074 2.099 0.338 0.663 0.808 0.423 CB 1.344 27 residues pruned to eliminate duplicates Z: 23 20.779 2.181 0.548 0.743 0.773 0.273 CA 1.366 23 residues pruned to eliminate duplicates Z: 29 26.609 2.154 0.464 0.808 0.857 0.393 CA 1.422 29 residues pruned to eliminate duplicates Z: 29 30.306 2.133 0.676 0.866 0.893 0.357 CA 1.314 29 residues pruned to eliminate duplicates Z: 21 25.634 2.118 0.491 0.833 0.900 0.450 CB 1.513 21 residues pruned to eliminate duplicates Z: 27 20.985 2.112 0.404 0.781 0.808 0.269 CA 1.342 27 residues pruned to eliminate duplicates Z: 25 22.893 2.145 0.503 0.830 0.833 0.333 CA 1.308 25 residues pruned to eliminate duplicates Z: 28 25.619 2.159 0.678 0.838 0.704 0.370 CA 1.445 28 residues pruned to eliminate duplicates Z: 29 21.336 2.132 0.527 0.768 0.714 0.321 CA 1.368 29 residues pruned to eliminate duplicates Z: 25 27.399 2.165 0.580 0.856 0.875 0.167 CB 1.378 25 residues pruned to eliminate duplicates Z: 28 25.937 2.207 0.460 0.846 0.778 0.333 CA 1.480 28 residues pruned to eliminate duplicates Z: 28 18.672 2.038 0.525 0.665 0.815 0.370 CA 1.218 28 residues pruned to eliminate duplicates Z: 18 17.232 2.069 0.592 0.665 0.824 0.294 CA 1.323 18 residues pruned to eliminate duplicates Z: 31 31.706 2.053 0.715 0.820 0.933 0.300 CB 1.335 31 residues pruned to eliminate duplicates Z: 17 18.011 1.966 0.467 0.656 1.000 0.375 CA 1.350 17 residues pruned to eliminate duplicates Z: 31 29.348 2.058 0.690 0.826 0.900 0.400 CA 1.291 31 residues pruned to eliminate duplicates Z: 35 16.576 1.891 0.524 0.717 0.647 0.235 CB 1.253 34 residues pruned to eliminate duplicates Z: 7 12.981 1.813 0.876 0.561 1.000 0.500 C 1.468 7 residues pruned to eliminate duplicates Z: 26 22.609 2.263 0.456 0.402 0.880 0.440 CB 1.728 29 residues pruned to eliminate duplicates Z: 7 5.042 1.484 0.611 0.383 0.833 0.500 CA 1.170 7 residues pruned to eliminate duplicates Z: 29 22.593 2.241 0.375 0.424 0.857 0.536 N 1.750 29 residues pruned to eliminate duplicates Z: 24 20.776 2.213 0.512 0.459 0.913 0.565 CA 1.479 24 residues pruned to eliminate duplicates Z: 21 15.307 2.134 0.444 0.438 0.750 0.400 CA 1.580 21 residues pruned to eliminate duplicates Z: 26 20.638 2.110 0.614 0.430 0.880 0.600 CA 1.482 26 residues pruned to eliminate duplicates Z: 13 10.388 2.102 0.218 0.335 0.750 0.333 CA 1.871 13 residues pruned to eliminate duplicates Z: 11 8.720 2.079 0.251 0.269 0.800 0.400 N 1.725 11 residues pruned to eliminate duplicates Z: 6 3.282 1.675 0.151 0.424 1.000 0.400 CB 0.824 6 residues pruned to eliminate duplicates Z: 9 6.568 2.135 0.388 0.368 0.625 0.500 CB 1.444 9 residues pruned to eliminate duplicates Z: 13 7.403 1.951 0.268 0.295 0.667 0.500 CB 1.629 11 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 11 B: 30 C: 49 D: 30 E: 29 CC for partial structure against native data = 14.19 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.601, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.629, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.727, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.747, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.749, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.750, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.750, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.750, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1580 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 16.276 2.191 0.381 0.413 0.762 0.381 CA 1.687 B: 29 19.247 2.191 0.427 0.383 0.857 0.500 CA 1.537 21 residues pruned to eliminate duplicates C: 36 18.798 2.097 0.279 0.615 0.886 0.600 CA 1.200 D: 13 14.820 2.187 0.531 0.814 0.917 0.583 CB 1.061 13 residues pruned to eliminate duplicates E: 30 11.679 2.132 0.123 0.289 0.759 0.448 CA 1.513 F: 7 7.129 1.759 0.175 0.797 1.000 0.833 CB 1.086 G: 29 21.964 2.219 0.443 0.402 0.893 0.500 CA 1.609 29 residues pruned to eliminate duplicates H: 33 10.695 1.951 0.070 0.331 0.781 0.406 CA 1.394 26 residues pruned to eliminate duplicates I: 24 9.235 2.039 0.190 0.274 0.696 0.435 CA 1.473 14 residues pruned to eliminate duplicates J: 22 18.121 2.119 0.560 0.849 0.905 0.571 CA 0.980 22 residues pruned to eliminate duplicates K: 25 20.753 2.070 0.409 0.889 0.917 0.792 CA 1.140 23 residues pruned to eliminate duplicates L: 24 15.014 2.152 0.192 0.518 0.870 0.391 CB 1.379 25 residues pruned to eliminate duplicates M: 10 10.015 2.106 0.023 0.829 1.000 0.667 CA 1.166 N: 25 18.643 2.208 0.427 0.405 0.917 0.542 CA 1.456 25 residues pruned to eliminate duplicates O: 18 17.158 2.227 0.308 0.864 0.941 0.706 CB 1.112 18 residues pruned to eliminate duplicates P: 19 9.554 2.070 0.114 0.331 0.722 0.444 CA 1.628 19 residues pruned to eliminate duplicates Q: 26 16.651 2.084 0.326 0.831 0.960 0.720 CA 0.943 26 residues pruned to eliminate duplicates R: 20 15.745 2.028 0.443 0.844 0.789 0.632 CA 1.164 S: 15 6.405 2.088 0.007 0.267 0.714 0.429 CA 1.486 15 residues pruned to eliminate duplicates T: 15 7.305 1.808 0.292 0.283 0.714 0.357 CB 1.495 9 residues pruned to eliminate duplicates U: 26 12.096 2.026 0.155 0.325 0.840 0.480 CA 1.491 26 residues pruned to eliminate duplicates V: 28 21.762 2.143 0.374 0.843 0.963 0.630 CA 1.100 28 residues pruned to eliminate duplicates W: 27 19.117 2.080 0.263 0.837 0.846 0.577 CA 1.261 19 residues pruned to eliminate duplicates X: 25 14.378 2.104 0.295 0.355 0.792 0.500 CA 1.591 25 residues pruned to eliminate duplicates Y: 29 14.670 2.131 0.317 0.452 0.821 0.393 CA 1.262 23 residues pruned to eliminate duplicates Z: 13 6.293 2.017 0.161 0.380 0.750 0.583 CA 1.174 13 residues pruned to eliminate duplicates Z: 24 16.399 2.151 0.412 0.434 0.826 0.478 CA 1.459 24 residues pruned to eliminate duplicates Z: 28 15.146 2.094 0.312 0.378 0.889 0.444 CA 1.359 28 residues pruned to eliminate duplicates Z: 30 29.329 2.072 0.504 0.887 0.897 0.552 CA 1.405 28 residues pruned to eliminate duplicates Z: 31 24.843 2.090 0.318 0.888 0.933 0.467 CA 1.271 30 residues pruned to eliminate duplicates Z: 14 13.345 2.032 0.414 0.890 0.846 0.615 CB 1.095 14 residues pruned to eliminate duplicates Z: 31 16.254 2.033 0.196 0.410 0.867 0.533 CA 1.548 32 residues pruned to eliminate duplicates Z: 25 18.323 2.073 0.346 0.847 0.708 0.333 CA 1.404 25 residues pruned to eliminate duplicates Z: 8 3.255 1.768 0.080 0.366 0.714 0.429 CB 1.042 8 residues pruned to eliminate duplicates Z: 20 20.103 2.159 0.320 0.851 0.895 0.474 CA 1.339 20 residues pruned to eliminate duplicates Z: 10 9.343 1.922 0.105 0.784 1.000 0.667 CA 1.143 10 residues pruned to eliminate duplicates Z: 10 9.182 2.097 -0.042 0.834 0.889 0.778 CA 1.285 10 residues pruned to eliminate duplicates Z: 25 10.876 2.094 0.044 0.345 0.833 0.500 CA 1.442 25 residues pruned to eliminate duplicates Z: 10 7.235 1.991 0.102 0.414 0.889 0.556 CB 1.352 10 residues pruned to eliminate duplicates Z: 19 11.382 1.844 0.294 0.422 0.778 0.389 CB 1.567 16 residues pruned to eliminate duplicates Z: 11 9.993 2.047 0.184 0.804 0.800 0.400 CA 1.250 10 residues pruned to eliminate duplicates Z: 21 16.716 1.944 0.579 0.772 0.800 0.300 CA 1.197 21 residues pruned to eliminate duplicates Z: 16 11.022 2.109 0.157 0.782 0.800 0.667 CA 1.137 16 residues pruned to eliminate duplicates Z: 6 2.077 1.609 0.147 0.284 0.600 0.600 CA 1.070 Z: 22 23.472 2.059 0.455 0.841 0.857 0.524 CA 1.487 22 residues pruned to eliminate duplicates Z: 23 11.223 2.145 0.037 0.499 0.818 0.455 CA 1.317 23 residues pruned to eliminate duplicates Z: 48 19.759 2.110 0.276 0.601 0.872 0.681 CA 1.114 48 residues pruned to eliminate duplicates Z: 16 20.105 2.068 0.839 0.891 0.933 0.533 CB 1.051 16 residues pruned to eliminate duplicates Z: 19 9.805 2.059 0.352 0.502 0.778 0.389 CB 1.066 19 residues pruned to eliminate duplicates Z: 9 9.950 2.067 -0.073 0.826 1.000 0.625 CA 1.385 9 residues pruned to eliminate duplicates Z: 29 27.316 2.089 0.492 0.854 0.964 0.714 CA 1.268 29 residues pruned to eliminate duplicates Z: 24 16.929 2.140 0.298 0.516 0.870 0.522 CA 1.439 24 residues pruned to eliminate duplicates Z: 26 22.798 2.117 0.505 0.856 0.920 0.640 CA 1.148 26 residues pruned to eliminate duplicates Z: 39 23.405 2.077 0.537 0.694 0.816 0.474 CB 1.221 33 residues pruned to eliminate duplicates Z: 8 10.017 1.824 0.312 0.649 0.857 0.714 C 1.607 Z: 11 12.023 2.046 0.211 0.766 0.900 0.700 CA 1.347 11 residues pruned to eliminate duplicates Z: 29 24.928 1.990 0.306 0.843 1.000 0.679 CA 1.350 29 residues pruned to eliminate duplicates Z: 19 22.348 2.069 0.497 0.871 0.833 0.611 CA 1.489 19 residues pruned to eliminate duplicates Z: 32 18.732 2.122 0.260 0.428 0.903 0.548 CA 1.501 32 residues pruned to eliminate duplicates Z: 27 22.897 2.081 0.460 0.843 0.846 0.615 CA 1.301 27 residues pruned to eliminate duplicates Z: 27 22.862 2.072 0.568 0.837 0.923 0.692 CB 1.118 27 residues pruned to eliminate duplicates Z: 22 23.452 2.073 0.302 0.877 0.952 0.571 CA 1.445 22 residues pruned to eliminate duplicates Z: 23 13.757 2.194 0.161 0.591 0.773 0.455 CB 1.367 23 residues pruned to eliminate duplicates Z: 16 16.427 2.051 0.582 0.879 0.933 0.467 CB 1.016 16 residues pruned to eliminate duplicates Z: 10 7.180 2.004 0.179 0.450 0.889 0.778 N 1.200 10 residues pruned to eliminate duplicates Z: 29 27.328 2.085 0.491 0.898 0.929 0.643 CA 1.280 29 residues pruned to eliminate duplicates Z: 24 15.367 2.071 0.406 0.350 0.913 0.478 CA 1.419 24 residues pruned to eliminate duplicates Z: 10 7.687 2.038 0.009 0.584 0.778 0.556 CA 1.477 15 residues pruned to eliminate duplicates Z: 6 2.770 1.591 -0.039 0.505 0.800 0.400 N 1.008 Z: 6 5.863 1.410 0.782 0.621 1.000 1.000 N 0.932 6 residues pruned to eliminate duplicates Z: 12 11.049 1.984 0.323 0.596 0.909 0.727 N 1.273 12 residues pruned to eliminate duplicates Z: 10 15.256 1.920 0.772 0.808 0.889 0.444 CA 1.285 10 residues pruned to eliminate duplicates Z: 16 14.055 2.116 0.375 0.472 0.867 0.667 CA 1.481 12 residues pruned to eliminate duplicates Z: 8 2.500 1.676 -0.031 0.617 0.857 0.714 CB 0.608 5 residues pruned to eliminate duplicates Z: 14 18.248 2.234 0.543 0.854 0.923 0.462 CA 1.175 14 residues pruned to eliminate duplicates Z: 7 2.333 2.061 -0.265 0.593 0.500 0.333 CA 1.151 7 residues pruned to eliminate duplicates Z: 9 5.950 1.603 0.148 0.468 1.000 0.500 CA 1.181 Z: 28 14.633 2.109 0.394 0.452 0.815 0.481 CA 1.235 28 residues pruned to eliminate duplicates Z: 17 21.582 2.050 0.818 0.924 0.938 0.500 CB 1.084 17 residues pruned to eliminate duplicates Z: 6 5.812 1.710 -0.050 0.808 1.000 0.600 CB 1.223 6 residues pruned to eliminate duplicates Z: 8 5.328 1.794 0.102 0.528 1.000 0.714 CA 0.991 8 residues pruned to eliminate duplicates Z: 26 23.132 2.155 0.452 0.876 0.920 0.600 CA 1.168 26 residues pruned to eliminate duplicates Z: 25 21.509 2.022 0.357 0.887 0.958 0.667 CA 1.204 25 residues pruned to eliminate duplicates Z: 16 12.700 2.140 0.335 0.458 0.800 0.533 CA 1.497 16 residues pruned to eliminate duplicates Z: 6 5.684 1.677 0.616 0.472 0.800 0.600 CA 1.206 6 residues pruned to eliminate duplicates Z: 14 10.280 1.973 0.053 0.807 1.000 0.846 CA 1.050 14 residues pruned to eliminate duplicates Z: 24 19.665 2.152 0.472 0.386 0.913 0.609 CA 1.600 24 residues pruned to eliminate duplicates Z: 23 14.054 2.104 0.197 0.866 0.909 0.636 CA 0.958 23 residues pruned to eliminate duplicates Z: 15 12.019 1.892 0.346 0.730 0.786 0.286 CA 1.306 15 residues pruned to eliminate duplicates Z: 11 8.284 1.945 -0.015 0.669 0.900 0.700 CA 1.300 11 residues pruned to eliminate duplicates Z: 26 21.084 2.099 0.531 0.830 0.920 0.560 CB 1.072 26 residues pruned to eliminate duplicates Z: 7 5.275 1.587 0.462 0.710 1.000 0.667 N 0.767 Z: 16 5.667 1.942 0.014 0.161 0.867 0.467 CA 1.297 16 residues pruned to eliminate duplicates Z: 6 6.698 1.924 -0.058 0.788 1.000 0.800 C 1.283 7 residues pruned to eliminate duplicates Z: 8 2.817 1.484 0.644 0.305 0.714 0.429 CB 0.759 8 residues pruned to eliminate duplicates Z: 11 5.194 1.738 0.359 0.664 0.500 0.500 N 1.195 11 residues pruned to eliminate duplicates Z: 8 4.050 1.883 0.125 0.437 0.857 0.429 CA 0.899 7 residues pruned to eliminate duplicates Z: 23 18.518 2.000 0.213 0.860 0.955 0.636 CA 1.254 23 residues pruned to eliminate duplicates Z: 11 6.709 2.059 -0.175 0.732 0.900 0.600 CA 1.126 11 residues pruned to eliminate duplicates Z: 24 15.417 2.052 0.415 0.417 0.913 0.652 CA 1.322 24 residues pruned to eliminate duplicates Z: 6 4.605 2.199 0.001 0.854 0.600 0.200 CA 1.151 6 residues pruned to eliminate duplicates Z: 25 25.395 2.085 0.680 0.837 0.875 0.625 CA 1.265 25 residues pruned to eliminate duplicates Z: 16 8.493 2.053 0.100 0.308 0.867 0.400 CB 1.387 22 residues pruned to eliminate duplicates Z: 28 20.457 2.236 0.408 0.349 0.889 0.407 CB 1.656 28 residues pruned to eliminate duplicates Z: 11 5.480 2.145 -0.066 0.401 0.800 0.700 CB 1.201 11 residues pruned to eliminate duplicates Z: 8 4.646 1.705 0.137 0.382 0.857 0.286 N 1.198 7 residues pruned to eliminate duplicates Z: 9 5.848 1.895 0.300 0.432 0.875 0.375 CB 1.029 10 residues pruned to eliminate duplicates Z: 7 6.234 1.800 0.175 0.755 1.000 0.667 CB 0.959 Z: 15 15.688 2.006 0.495 0.877 0.857 0.500 CB 1.184 15 residues pruned to eliminate duplicates Z: 6 2.417 1.181 0.588 0.292 0.800 0.400 O 0.910 Z: 26 29.410 2.132 0.577 0.858 0.960 0.520 CA 1.342 26 residues pruned to eliminate duplicates Z: 22 16.444 2.163 0.168 0.537 0.952 0.667 CA 1.438 22 residues pruned to eliminate duplicates Z: 30 21.066 2.070 0.467 0.747 0.897 0.552 CB 1.153 30 residues pruned to eliminate duplicates Z: 13 17.274 1.994 0.511 0.905 0.917 0.500 CA 1.285 13 residues pruned to eliminate duplicates Z: 26 18.101 2.145 0.537 0.785 0.720 0.520 CA 1.187 26 residues pruned to eliminate duplicates Z: 7 3.494 2.015 0.063 0.218 0.833 0.833 CB 1.114 7 residues pruned to eliminate duplicates Z: 11 7.943 1.694 0.242 0.553 0.900 0.700 CA 1.261 11 residues pruned to eliminate duplicates 7 1.580 1.462 0.189 0.242 0.500 0.333 CB 1.000 ? Z: 10 6.577 1.895 0.226 0.713 0.889 0.556 CA 0.875 10 residues pruned to eliminate duplicates Z: 8 2.078 1.295 -0.123 0.429 0.714 0.571 CA 1.041 Using tripeptides from previous cycle as seeds Z: 10 11.813 2.168 0.206 0.779 0.889 0.556 CA 1.324 10 residues pruned to eliminate duplicates Z: 10 13.177 2.128 0.295 0.760 0.889 0.444 N 1.423 11 residues pruned to eliminate duplicates Z: 7 8.559 1.904 0.154 0.723 1.000 0.500 N 1.301 7 residues pruned to eliminate duplicates Z: 9 11.794 2.157 0.205 0.771 1.000 0.750 CA 1.262 9 residues pruned to eliminate duplicates Z: 11 9.897 2.089 0.142 0.639 0.900 0.400 CA 1.280 11 residues pruned to eliminate duplicates Z: 11 12.097 2.091 0.427 0.710 0.800 0.300 CA 1.324 11 residues pruned to eliminate duplicates Z: 11 9.319 2.076 0.476 0.678 0.700 0.300 CA 1.166 11 residues pruned to eliminate duplicates Z: 12 7.980 1.904 0.370 0.613 0.818 0.545 CA 1.013 12 residues pruned to eliminate duplicates Z: 12 11.883 1.957 0.464 0.679 0.909 0.636 CA 1.167 10 residues pruned to eliminate duplicates Z: 6 2.336 1.420 0.296 0.308 0.800 0.600 N 0.878 6 residues pruned to eliminate duplicates Z: 31 12.293 2.118 0.114 0.281 0.800 0.367 CA 1.524 31 residues pruned to eliminate duplicates Z: 32 10.689 2.057 0.134 0.250 0.742 0.452 CB 1.479 25 residues pruned to eliminate duplicates Z: 6 4.253 1.422 0.444 0.438 1.000 0.200 CA 0.987 6 residues pruned to eliminate duplicates Z: 28 12.523 2.056 0.140 0.323 0.889 0.444 CA 1.407 11 residues pruned to eliminate duplicates Z: 7 3.228 1.523 0.448 0.384 1.000 0.500 CA 0.676 6 1.368 1.462 0.483 0.225 0.400 0.200 CA 0.973 ? 6 1.814 1.462 -0.115 0.424 1.000 0.800 N 0.679 ? Z: 30 21.373 2.117 0.462 0.787 1.000 0.552 CA 0.997 30 residues pruned to eliminate duplicates Z: 16 8.864 2.232 0.050 0.384 0.867 0.667 CA 1.275 16 residues pruned to eliminate duplicates Z: 23 7.707 2.159 0.033 0.266 0.727 0.409 CA 1.323 23 residues pruned to eliminate duplicates Z: 18 10.962 2.190 -0.020 0.433 0.941 0.529 CA 1.411 18 residues pruned to eliminate duplicates Z: 46 16.518 2.077 0.217 0.431 0.867 0.556 CA 1.208 46 residues pruned to eliminate duplicates Z: 38 22.457 2.146 0.441 0.649 0.892 0.514 CA 1.165 38 residues pruned to eliminate duplicates Z: 47 21.464 2.144 0.275 0.586 0.891 0.500 CA 1.196 47 residues pruned to eliminate duplicates Z: 41 23.090 2.198 0.393 0.600 0.875 0.625 CA 1.239 41 residues pruned to eliminate duplicates Z: 43 22.229 2.118 0.380 0.590 0.857 0.452 CB 1.256 43 residues pruned to eliminate duplicates Z: 42 25.044 2.179 0.458 0.603 0.951 0.439 CA 1.174 42 residues pruned to eliminate duplicates Z: 30 16.835 2.137 0.500 0.704 0.793 0.552 CA 1.021 30 residues pruned to eliminate duplicates Z: 28 18.176 2.140 0.485 0.722 0.926 0.556 CA 0.973 28 residues pruned to eliminate duplicates Z: 28 20.948 2.084 0.550 0.752 0.926 0.519 CA 1.077 28 residues pruned to eliminate duplicates Z: 43 21.650 2.174 0.357 0.621 0.857 0.476 CA 1.179 43 residues pruned to eliminate duplicates Z: 27 16.754 2.051 0.440 0.837 0.846 0.423 CA 0.983 27 residues pruned to eliminate duplicates Z: 43 23.740 2.195 0.350 0.645 0.905 0.548 CA 1.193 43 residues pruned to eliminate duplicates Z: 46 25.255 2.138 0.466 0.630 0.867 0.622 CA 1.227 46 residues pruned to eliminate duplicates Z: 48 20.954 2.143 0.297 0.568 0.809 0.553 CA 1.274 48 residues pruned to eliminate duplicates Z: 48 22.742 2.178 0.419 0.579 0.787 0.468 CA 1.264 48 residues pruned to eliminate duplicates Z: 21 12.007 2.035 0.265 0.662 0.900 0.550 CA 0.998 21 residues pruned to eliminate duplicates Z: 20 15.480 2.053 0.615 0.653 0.789 0.526 CA 1.177 20 residues pruned to eliminate duplicates Z: 25 16.112 2.047 0.511 0.641 0.792 0.500 CA 1.178 25 residues pruned to eliminate duplicates Z: 50 20.817 2.127 0.367 0.519 0.796 0.469 CA 1.261 50 residues pruned to eliminate duplicates Z: 51 20.750 2.131 0.295 0.550 0.800 0.460 CA 1.266 51 residues pruned to eliminate duplicates Z: 19 15.827 2.100 0.540 0.638 0.833 0.611 CA 1.216 19 residues pruned to eliminate duplicates Z: 49 23.372 2.162 0.357 0.601 0.792 0.500 CA 1.319 49 residues pruned to eliminate duplicates Z: 18 19.578 2.028 0.651 0.885 0.941 0.529 CB 1.087 18 residues pruned to eliminate duplicates Z: 20 17.860 2.081 0.632 0.635 0.895 0.474 CA 1.188 20 residues pruned to eliminate duplicates Z: 18 17.271 2.111 0.708 0.754 0.824 0.647 CA 1.125 18 residues pruned to eliminate duplicates Z: 45 23.658 2.176 0.458 0.614 0.773 0.523 CB 1.307 45 residues pruned to eliminate duplicates Z: 9 6.892 2.077 0.016 0.709 0.875 0.500 CA 1.092 10 residues pruned to eliminate duplicates Z: 30 28.239 2.032 0.536 0.886 0.897 0.621 CB 1.352 30 residues pruned to eliminate duplicates Z: 28 28.054 2.223 0.519 0.813 0.889 0.407 CA 1.370 28 residues pruned to eliminate duplicates Z: 30 28.830 2.144 0.412 0.843 0.931 0.483 CA 1.414 30 residues pruned to eliminate duplicates Z: 10 11.288 2.046 0.344 0.799 0.889 0.333 CA 1.185 10 residues pruned to eliminate duplicates Z: 28 23.851 2.084 0.581 0.855 0.852 0.593 CA 1.207 28 residues pruned to eliminate duplicates Z: 32 29.964 2.024 0.585 0.808 0.968 0.419 CA 1.326 32 residues pruned to eliminate duplicates Z: 15 15.338 2.073 0.594 0.843 0.786 0.357 CA 1.175 15 residues pruned to eliminate duplicates Z: 30 28.843 2.033 0.599 0.864 0.897 0.414 CA 1.348 30 residues pruned to eliminate duplicates Z: 26 28.294 2.151 0.740 0.815 0.800 0.520 CA 1.438 26 residues pruned to eliminate duplicates Z: 28 22.710 2.140 0.412 0.820 0.778 0.370 CA 1.408 28 residues pruned to eliminate duplicates Z: 31 29.881 2.076 0.736 0.801 0.867 0.467 CA 1.342 31 residues pruned to eliminate duplicates Z: 26 22.068 2.072 0.684 0.819 0.720 0.480 CA 1.332 26 residues pruned to eliminate duplicates Z: 29 22.497 2.074 0.415 0.794 0.821 0.393 CA 1.363 29 residues pruned to eliminate duplicates Z: 30 18.988 2.071 0.536 0.758 0.793 0.414 CA 1.111 30 residues pruned to eliminate duplicates Z: 28 19.598 2.159 0.322 0.809 0.778 0.444 CA 1.298 28 residues pruned to eliminate duplicates Z: 26 26.692 2.132 0.534 0.847 0.920 0.520 CA 1.317 26 residues pruned to eliminate duplicates Z: 27 27.055 2.216 0.491 0.842 0.923 0.577 CA 1.296 27 residues pruned to eliminate duplicates Z: 22 19.784 2.120 0.514 0.716 0.810 0.333 CA 1.367 22 residues pruned to eliminate duplicates Z: 25 22.208 2.105 0.529 0.736 0.792 0.417 CA 1.439 25 residues pruned to eliminate duplicates Z: 20 23.446 2.123 0.525 0.793 0.895 0.316 CB 1.437 20 residues pruned to eliminate duplicates Z: 19 22.561 2.148 0.651 0.841 0.722 0.389 CB 1.549 19 residues pruned to eliminate duplicates Z: 19 20.133 2.148 0.544 0.805 0.722 0.333 CA 1.518 19 residues pruned to eliminate duplicates Z: 18 18.415 2.181 0.634 0.819 0.647 0.294 CA 1.468 18 residues pruned to eliminate duplicates Z: 27 26.656 2.179 0.737 0.833 0.731 0.423 CA 1.417 27 residues pruned to eliminate duplicates Z: 30 27.572 2.062 0.718 0.821 0.793 0.414 CA 1.380 30 residues pruned to eliminate duplicates Z: 7 2.773 1.249 0.199 0.586 0.833 0.667 N 0.836 7 residues pruned to eliminate duplicates Z: 31 25.271 2.071 0.538 0.808 0.867 0.433 CA 1.278 31 residues pruned to eliminate duplicates Z: 13 12.315 1.957 0.568 0.390 0.833 0.667 CA 1.561 13 residues pruned to eliminate duplicates Z: 28 21.147 2.266 0.444 0.376 0.852 0.556 CB 1.666 16 residues pruned to eliminate duplicates Z: 6 3.333 1.429 0.431 0.360 1.000 0.600 N 0.848 6 residues pruned to eliminate duplicates Z: 25 21.109 2.214 0.442 0.418 0.917 0.542 CA 1.603 25 residues pruned to eliminate duplicates Z: 24 21.303 2.277 0.460 0.424 0.913 0.522 CA 1.583 24 residues pruned to eliminate duplicates Z: 15 11.226 2.229 0.130 0.456 0.857 0.643 CA 1.452 15 residues pruned to eliminate duplicates Z: 25 15.419 2.154 0.384 0.347 0.875 0.542 CA 1.424 25 residues pruned to eliminate duplicates Z: 30 16.991 2.217 0.301 0.330 0.828 0.517 CA 1.593 30 residues pruned to eliminate duplicates Z: 24 17.890 2.188 0.472 0.377 0.826 0.609 CA 1.599 24 residues pruned to eliminate duplicates Z: 23 20.752 2.229 0.449 0.453 0.909 0.636 CA 1.581 23 residues pruned to eliminate duplicates Z: 6 3.133 1.488 0.300 0.369 1.000 0.400 CA 0.834 6 residues pruned to eliminate duplicates Z: 28 24.673 2.277 0.423 0.449 0.889 0.593 CA 1.737 28 residues pruned to eliminate duplicates Z: 15 10.948 2.023 0.233 0.389 0.786 0.357 CA 1.680 15 residues pruned to eliminate duplicates Z: 16 10.427 2.020 0.425 0.325 0.667 0.467 CA 1.701 16 residues pruned to eliminate duplicates Z: 15 9.842 1.996 0.212 0.288 0.857 0.500 CB 1.610 15 residues pruned to eliminate duplicates Z: 16 8.894 1.984 0.253 0.247 0.733 0.400 CB 1.685 16 residues pruned to eliminate duplicates Z: 30 17.020 2.211 0.343 0.303 0.828 0.379 CA 1.603 30 residues pruned to eliminate duplicates Z: 12 11.283 2.109 0.283 0.442 0.818 0.455 CA 1.632 12 residues pruned to eliminate duplicates Z: 16 10.455 1.964 0.370 0.342 0.733 0.467 CA 1.624 16 residues pruned to eliminate duplicates Z: 30 15.047 2.155 0.327 0.331 0.793 0.483 CA 1.482 30 residues pruned to eliminate duplicates Z: 11 8.106 2.038 0.381 0.268 0.700 0.300 CB 1.694 11 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 12 B: 30 C: 49 D: 30 E: 29 CC for partial structure against native data = 13.21 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.594, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.622, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.715, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.741, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.747, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.748, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.749, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.749, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1588 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 14.028 2.218 0.309 0.782 0.812 0.500 CA 1.160 B: 39 18.606 2.131 0.136 0.612 0.895 0.658 CA 1.254 17 residues pruned to eliminate duplicates C: 24 18.142 2.192 0.438 0.376 0.870 0.478 CA 1.576 D: 25 14.300 2.099 0.261 0.769 0.833 0.667 CA 1.043 25 residues pruned to eliminate duplicates E: 28 14.954 2.125 0.170 0.386 0.852 0.556 CA 1.535 F: 25 19.861 2.199 0.439 0.373 0.917 0.500 CA 1.601 24 residues pruned to eliminate duplicates G: 10 5.651 1.912 0.347 0.236 0.667 0.222 N 1.490 10 residues pruned to eliminate duplicates H: 21 21.858 2.134 0.243 0.859 0.950 0.500 CA 1.427 I: 9 4.569 1.492 0.689 0.564 0.875 0.625 CB 0.689 J: 10 9.985 2.172 0.488 0.899 1.000 1.000 CA 0.736 10 residues pruned to eliminate duplicates K: 10 8.819 1.924 0.348 0.492 0.778 0.667 CA 1.469 9 residues pruned to eliminate duplicates L: 9 5.144 1.908 0.382 0.469 0.750 0.750 CB 0.950 M: 29 21.627 2.017 0.466 0.837 0.786 0.321 CB 1.315 21 residues pruned to eliminate duplicates N: 31 25.484 2.076 0.375 0.866 0.933 0.533 CA 1.279 29 residues pruned to eliminate duplicates O: 12 10.564 1.928 0.302 0.797 1.000 0.909 CA 0.978 P: 6 10.658 1.651 0.709 0.664 1.000 0.800 CA 1.452 7 residues pruned to eliminate duplicates Q: 17 12.755 1.912 0.536 0.363 0.875 0.438 CA 1.438 8 residues pruned to eliminate duplicates R: 24 23.008 2.051 0.550 0.857 0.870 0.478 CA 1.278 24 residues pruned to eliminate duplicates S: 21 14.722 2.087 0.379 0.409 0.900 0.700 N 1.397 21 residues pruned to eliminate duplicates T: 27 17.670 1.996 0.461 0.422 0.885 0.615 N 1.456 27 residues pruned to eliminate duplicates U: 22 9.937 2.054 0.027 0.277 0.905 0.381 CB 1.461 22 residues pruned to eliminate duplicates V: 26 17.653 2.067 0.355 0.814 0.920 0.720 CA 1.042 24 residues pruned to eliminate duplicates W: 23 19.774 2.127 0.431 0.504 0.955 0.682 CA 1.446 23 residues pruned to eliminate duplicates X: 18 20.728 2.035 0.511 0.833 0.824 0.529 CB 1.489 18 residues pruned to eliminate duplicates Y: 6 7.448 1.945 0.049 0.615 1.000 0.600 CB 1.465 Z: 29 17.374 2.036 0.205 0.817 0.786 0.464 CA 1.294 29 residues pruned to eliminate duplicates Z: 26 15.815 2.006 0.684 0.878 0.760 0.320 CA 0.894 24 residues pruned to eliminate duplicates Z: 25 16.029 2.087 0.462 0.830 0.917 0.625 CA 0.880 25 residues pruned to eliminate duplicates Z: 9 13.207 1.956 0.241 0.913 1.000 0.875 CB 1.361 9 residues pruned to eliminate duplicates Z: 22 12.050 1.948 0.325 0.272 0.905 0.524 CB 1.459 22 residues pruned to eliminate duplicates Z: 13 5.714 1.879 -0.054 0.344 0.917 0.500 CA 1.200 13 residues pruned to eliminate duplicates Z: 30 23.441 2.095 0.344 0.838 0.862 0.483 CA 1.340 31 residues pruned to eliminate duplicates Z: 22 20.224 2.133 0.530 0.886 0.952 0.762 CA 1.025 22 residues pruned to eliminate duplicates Z: 7 3.906 1.796 -0.365 0.685 1.000 0.833 CB 1.179 8 residues pruned to eliminate duplicates Z: 7 3.643 1.899 0.208 0.430 0.667 0.500 CB 1.046 7 residues pruned to eliminate duplicates Z: 11 11.793 2.035 0.367 0.750 0.900 0.500 CA 1.192 11 residues pruned to eliminate duplicates Z: 14 17.037 2.164 0.335 0.607 1.000 0.846 CA 1.478 14 residues pruned to eliminate duplicates Z: 6 4.507 1.399 0.205 0.755 1.000 0.400 CA 0.952 Z: 7 2.081 1.823 0.135 0.294 0.667 0.333 CB 0.775 7 residues pruned to eliminate duplicates Z: 20 15.813 2.088 0.396 0.447 0.947 0.684 CB 1.388 20 residues pruned to eliminate duplicates Z: 26 18.848 2.118 0.412 0.805 0.840 0.680 CA 1.150 26 residues pruned to eliminate duplicates Z: 17 7.182 2.013 -0.005 0.404 0.812 0.562 CA 1.220 17 residues pruned to eliminate duplicates Z: 24 16.788 2.154 0.423 0.330 0.957 0.478 CA 1.439 24 residues pruned to eliminate duplicates Z: 21 17.496 1.968 0.307 0.804 0.950 0.450 CA 1.227 21 residues pruned to eliminate duplicates Z: 19 24.851 2.080 0.917 0.899 0.944 0.500 CB 1.111 18 residues pruned to eliminate duplicates Z: 9 4.155 1.718 0.072 0.534 0.875 0.375 CB 0.882 9 residues pruned to eliminate duplicates Z: 17 7.628 1.824 0.192 0.352 0.812 0.500 CA 1.267 17 residues pruned to eliminate duplicates Z: 26 18.040 2.110 0.511 0.829 0.840 0.560 CA 1.014 26 residues pruned to eliminate duplicates Z: 26 19.351 2.045 0.387 0.805 0.760 0.440 CA 1.376 26 residues pruned to eliminate duplicates Z: 27 11.538 2.049 0.140 0.311 0.846 0.577 CA 1.412 27 residues pruned to eliminate duplicates Z: 10 4.124 1.809 0.235 0.332 0.667 0.333 CB 1.109 6 residues pruned to eliminate duplicates Z: 27 11.138 1.995 0.078 0.385 0.808 0.615 CA 1.422 31 residues pruned to eliminate duplicates Z: 21 21.024 2.108 0.501 0.812 0.800 0.400 CB 1.416 21 residues pruned to eliminate duplicates Z: 6 9.593 1.734 0.700 0.704 1.000 0.800 N 1.208 6 residues pruned to eliminate duplicates Z: 13 8.710 1.951 0.373 0.418 0.833 0.333 CB 1.227 13 residues pruned to eliminate duplicates Z: 7 3.430 1.659 -0.140 0.472 0.833 0.500 C 1.211 Z: 29 20.818 2.209 0.357 0.391 0.893 0.464 CA 1.649 34 residues pruned to eliminate duplicates Z: 29 20.719 2.196 0.426 0.430 0.821 0.643 CA 1.637 29 residues pruned to eliminate duplicates Z: 13 17.101 2.098 0.449 0.892 1.000 0.833 CA 1.167 13 residues pruned to eliminate duplicates Z: 19 20.721 2.100 0.592 0.923 1.000 0.722 CA 1.027 19 residues pruned to eliminate duplicates Z: 21 19.423 2.103 0.645 0.733 0.900 0.450 CA 1.131 16 residues pruned to eliminate duplicates Z: 11 15.438 2.082 0.436 0.817 0.800 0.600 CB 1.550 11 residues pruned to eliminate duplicates Z: 27 14.008 2.020 0.223 0.338 0.846 0.538 CB 1.569 27 residues pruned to eliminate duplicates Z: 7 3.670 1.691 0.308 0.522 0.833 0.833 CB 0.795 Z: 26 19.295 1.977 0.371 0.806 0.920 0.520 CA 1.185 26 residues pruned to eliminate duplicates Z: 17 17.991 1.970 0.484 0.851 1.000 0.562 CA 1.139 17 residues pruned to eliminate duplicates Z: 6 5.717 1.814 0.186 0.632 1.000 0.600 CB 1.049 6 residues pruned to eliminate duplicates Z: 18 11.028 1.931 0.110 0.514 0.824 0.647 N 1.494 18 residues pruned to eliminate duplicates Z: 28 14.962 2.031 0.300 0.345 0.852 0.444 CB 1.515 28 residues pruned to eliminate duplicates Z: 21 12.587 1.977 0.254 0.761 0.700 0.450 CB 1.286 21 residues pruned to eliminate duplicates Z: 8 4.056 1.990 0.005 0.733 0.429 0.286 N 1.450 8 residues pruned to eliminate duplicates Z: 9 8.624 1.694 0.617 0.784 0.875 0.625 CB 0.991 9 residues pruned to eliminate duplicates Z: 9 10.731 2.068 0.524 0.855 1.000 0.875 CA 0.888 9 residues pruned to eliminate duplicates Z: 19 17.253 2.040 0.716 0.879 0.722 0.278 CB 1.166 25 residues pruned to eliminate duplicates Z: 28 21.391 2.099 0.297 0.891 0.963 0.741 CA 1.129 28 residues pruned to eliminate duplicates Z: 29 21.597 2.105 0.201 0.857 0.893 0.643 CA 1.333 29 residues pruned to eliminate duplicates Z: 6 4.055 1.590 0.247 0.448 0.800 0.400 C 1.207 Z: 28 17.171 2.051 0.372 0.404 0.852 0.630 CA 1.525 28 residues pruned to eliminate duplicates Z: 20 14.914 2.090 0.150 0.808 0.789 0.632 CB 1.379 20 residues pruned to eliminate duplicates Z: 14 10.774 1.917 0.635 0.894 0.615 0.308 CA 1.112 14 residues pruned to eliminate duplicates Z: 6 5.089 1.994 -0.077 0.773 1.000 0.800 CA 0.972 6 residues pruned to eliminate duplicates Z: 9 4.190 1.898 -0.171 0.754 1.000 0.500 CA 0.750 9 residues pruned to eliminate duplicates Z: 27 12.102 2.099 0.241 0.274 0.769 0.538 CA 1.529 23 residues pruned to eliminate duplicates Z: 6 3.892 1.971 -0.074 0.484 0.800 0.400 N 1.211 Z: 24 18.834 2.025 0.382 0.781 0.870 0.565 CB 1.260 24 residues pruned to eliminate duplicates Z: 22 18.836 2.071 0.439 0.895 1.000 0.810 CA 0.988 22 residues pruned to eliminate duplicates Z: 26 19.624 2.119 0.434 0.825 0.920 0.640 CA 1.060 26 residues pruned to eliminate duplicates Z: 32 14.313 2.079 0.209 0.287 0.839 0.548 CA 1.550 30 residues pruned to eliminate duplicates Z: 31 7.998 1.882 0.096 0.254 0.733 0.500 CB 1.281 31 residues pruned to eliminate duplicates Z: 23 17.605 2.123 0.427 0.843 0.909 0.727 CA 1.015 23 residues pruned to eliminate duplicates Z: 37 16.336 1.907 0.517 0.399 0.889 0.500 CA 1.179 37 residues pruned to eliminate duplicates Z: 12 8.345 2.059 0.183 0.417 0.909 0.818 CA 1.240 12 residues pruned to eliminate duplicates Z: 23 15.495 2.126 0.283 0.485 0.818 0.409 CB 1.503 23 residues pruned to eliminate duplicates Z: 26 21.273 2.062 0.423 0.856 0.920 0.560 CA 1.163 26 residues pruned to eliminate duplicates Z: 23 23.148 2.142 0.632 0.884 0.909 0.636 CA 1.122 23 residues pruned to eliminate duplicates Z: 6 7.101 2.002 0.073 0.692 1.000 0.600 CA 1.240 6 residues pruned to eliminate duplicates Z: 22 27.630 2.145 0.397 0.852 1.000 0.429 CA 1.489 22 residues pruned to eliminate duplicates Z: 15 14.177 1.934 0.304 0.495 1.000 0.643 CB 1.510 15 residues pruned to eliminate duplicates Z: 27 20.202 2.029 0.362 0.812 0.885 0.462 CA 1.235 27 residues pruned to eliminate duplicates Z: 7 5.510 1.882 0.256 0.415 0.833 0.500 CA 1.247 7 residues pruned to eliminate duplicates Z: 13 18.094 2.101 0.582 0.885 0.917 0.333 CA 1.238 13 residues pruned to eliminate duplicates Z: 25 10.168 2.070 0.033 0.307 0.833 0.458 CA 1.443 25 residues pruned to eliminate duplicates Z: 11 5.579 2.079 0.029 0.320 0.700 0.400 CA 1.437 11 residues pruned to eliminate duplicates Z: 10 12.781 2.116 0.487 0.360 0.889 0.667 CB 1.772 10 residues pruned to eliminate duplicates Z: 20 18.525 2.112 0.495 0.748 0.895 0.526 CA 1.205 14 residues pruned to eliminate duplicates Z: 7 2.963 1.666 -0.021 0.373 0.667 0.500 O 1.274 Z: 26 23.871 2.062 0.484 0.863 0.960 0.560 CA 1.192 26 residues pruned to eliminate duplicates Z: 6 6.184 2.025 -0.231 0.795 1.000 0.800 CA 1.371 Z: 18 5.663 1.779 0.396 0.260 0.706 0.471 CB 1.031 18 residues pruned to eliminate duplicates Z: 8 5.505 1.901 -0.004 0.558 1.000 0.571 CA 1.038 8 residues pruned to eliminate duplicates 6 1.881 1.100 0.387 0.287 1.000 0.600 CA 0.700 ? Z: 6 3.770 1.698 0.078 0.432 0.800 0.600 N 1.235 6 residues pruned to eliminate duplicates Z: 16 8.702 1.783 0.465 0.654 0.867 0.533 CA 0.860 16 residues pruned to eliminate duplicates Z: 19 20.688 2.073 0.374 0.868 0.889 0.611 CA 1.408 19 residues pruned to eliminate duplicates Z: 6 2.575 1.525 -0.062 0.519 0.800 0.600 CB 0.988 Z: 32 12.132 1.908 0.261 0.330 0.774 0.419 CA 1.409 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 10.134 2.052 0.424 0.590 0.727 0.636 CA 1.318 12 residues pruned to eliminate duplicates Z: 13 9.066 1.856 0.243 0.631 0.833 0.500 CA 1.203 12 residues pruned to eliminate duplicates Z: 13 12.074 1.891 0.476 0.754 0.917 0.500 CA 1.086 13 residues pruned to eliminate duplicates Z: 12 12.698 1.984 0.243 0.749 1.000 0.818 CA 1.243 13 residues pruned to eliminate duplicates Z: 11 11.569 2.086 0.299 0.770 0.900 0.700 CA 1.181 11 residues pruned to eliminate duplicates Z: 11 8.151 1.972 0.231 0.654 0.800 0.500 CA 1.150 11 residues pruned to eliminate duplicates Z: 11 9.481 2.021 0.330 0.637 0.900 0.500 CA 1.090 11 residues pruned to eliminate duplicates Z: 6 5.479 1.881 0.402 0.414 0.800 0.400 CB 1.271 6 residues pruned to eliminate duplicates Z: 12 12.728 2.023 0.514 0.695 0.909 0.636 CA 1.153 12 residues pruned to eliminate duplicates Z: 11 11.569 2.093 0.250 0.703 0.900 0.600 CA 1.291 11 residues pruned to eliminate duplicates Z: 31 14.755 2.049 0.223 0.291 0.867 0.433 CB 1.567 12 residues pruned to eliminate duplicates Z: 6 4.020 1.283 0.872 0.382 1.000 0.800 CA 0.849 Z: 6 2.195 1.768 0.145 0.151 0.800 0.200 CA 0.930 6 residues pruned to eliminate duplicates Z: 26 11.962 2.134 0.161 0.307 0.720 0.440 CB 1.661 26 residues pruned to eliminate duplicates Z: 22 12.395 2.188 0.204 0.314 0.810 0.381 CB 1.558 22 residues pruned to eliminate duplicates Z: 28 12.413 2.119 0.217 0.262 0.778 0.407 CA 1.563 28 residues pruned to eliminate duplicates Z: 27 9.671 1.968 0.081 0.240 0.885 0.423 CA 1.362 27 residues pruned to eliminate duplicates Z: 28 12.024 2.110 0.091 0.288 0.815 0.481 CA 1.565 34 residues pruned to eliminate duplicates Z: 26 12.632 2.155 0.200 0.275 0.800 0.480 CA 1.575 26 residues pruned to eliminate duplicates Z: 26 14.624 2.149 0.143 0.334 0.880 0.520 CA 1.622 26 residues pruned to eliminate duplicates Z: 24 11.856 2.135 0.124 0.322 0.870 0.522 CA 1.440 24 residues pruned to eliminate duplicates Z: 28 10.619 2.060 0.223 0.273 0.741 0.444 CA 1.417 28 residues pruned to eliminate duplicates Z: 31 10.949 2.122 0.260 0.205 0.700 0.367 CA 1.516 31 residues pruned to eliminate duplicates Z: 26 13.716 2.136 0.167 0.298 0.840 0.480 CA 1.640 26 residues pruned to eliminate duplicates Z: 30 15.718 2.117 0.246 0.312 0.862 0.483 CB 1.582 30 residues pruned to eliminate duplicates Z: 30 14.644 2.070 0.266 0.302 0.862 0.552 CA 1.501 30 residues pruned to eliminate duplicates Z: 32 14.205 2.184 0.103 0.435 0.839 0.387 CA 1.350 32 residues pruned to eliminate duplicates Z: 6 2.329 1.824 -0.092 0.301 0.600 0.000 CB 1.309 6 residues pruned to eliminate duplicates Z: 17 9.008 2.190 0.092 0.304 0.812 0.438 CA 1.442 17 residues pruned to eliminate duplicates Z: 33 21.976 2.247 0.324 0.632 0.875 0.625 CA 1.318 33 residues pruned to eliminate duplicates Z: 45 14.454 2.067 0.210 0.443 0.750 0.386 CA 1.231 45 residues pruned to eliminate duplicates Z: 29 15.188 2.194 0.197 0.447 0.857 0.536 CA 1.346 29 residues pruned to eliminate duplicates Z: 31 18.310 2.069 0.271 0.749 0.900 0.600 CA 1.131 31 residues pruned to eliminate duplicates Z: 29 13.904 2.174 0.152 0.467 0.821 0.536 CA 1.320 29 residues pruned to eliminate duplicates Z: 36 15.503 2.056 0.212 0.448 0.800 0.543 CB 1.386 36 residues pruned to eliminate duplicates Z: 29 16.418 2.209 0.315 0.429 0.929 0.500 CA 1.238 29 residues pruned to eliminate duplicates Z: 30 16.577 2.212 0.164 0.460 0.897 0.517 CA 1.388 30 residues pruned to eliminate duplicates Z: 19 14.244 2.238 0.244 0.819 0.833 0.444 CA 1.097 19 residues pruned to eliminate duplicates Z: 29 16.214 2.204 0.318 0.454 0.821 0.429 CA 1.346 29 residues pruned to eliminate duplicates Z: 44 22.352 2.158 0.343 0.620 0.907 0.535 CA 1.157 44 residues pruned to eliminate duplicates Z: 15 14.216 2.244 0.213 0.651 0.929 0.357 CA 1.306 15 residues pruned to eliminate duplicates Z: 33 18.885 2.168 0.186 0.552 0.938 0.562 CA 1.317 33 residues pruned to eliminate duplicates Z: 37 22.694 2.117 0.392 0.724 0.889 0.556 CA 1.180 37 residues pruned to eliminate duplicates Z: 29 22.024 2.120 0.615 0.748 0.929 0.500 CA 1.049 28 residues pruned to eliminate duplicates Z: 18 18.925 2.141 0.612 0.904 0.941 0.588 CB 1.007 18 residues pruned to eliminate duplicates Z: 31 18.762 2.120 0.501 0.746 0.833 0.433 CA 1.037 31 residues pruned to eliminate duplicates Z: 49 24.111 2.195 0.379 0.608 0.875 0.562 CA 1.186 49 residues pruned to eliminate duplicates Z: 15 15.960 2.173 0.911 0.823 0.714 0.357 CB 1.087 15 residues pruned to eliminate duplicates Z: 50 23.352 2.111 0.322 0.576 0.918 0.490 CA 1.210 50 residues pruned to eliminate duplicates Z: 48 25.042 2.190 0.445 0.600 0.851 0.468 CA 1.233 49 residues pruned to eliminate duplicates Z: 29 21.723 2.083 0.463 0.842 0.821 0.393 CA 1.222 29 residues pruned to eliminate duplicates Z: 43 21.823 2.173 0.416 0.625 0.762 0.500 CA 1.276 43 residues pruned to eliminate duplicates Z: 29 21.055 2.091 0.792 0.721 0.893 0.393 CA 0.974 29 residues pruned to eliminate duplicates Z: 21 21.004 2.177 0.653 0.702 0.950 0.500 CA 1.143 21 residues pruned to eliminate duplicates Z: 14 15.317 2.093 0.612 0.896 0.769 0.538 CA 1.172 14 residues pruned to eliminate duplicates Z: 28 27.552 2.176 0.642 0.777 0.963 0.333 CA 1.207 28 residues pruned to eliminate duplicates Z: 17 25.253 2.135 0.828 0.890 0.938 0.500 CB 1.241 17 residues pruned to eliminate duplicates Z: 18 16.118 2.150 0.634 0.650 0.882 0.471 CA 1.097 18 residues pruned to eliminate duplicates Z: 19 16.481 2.165 0.638 0.742 0.778 0.500 CA 1.134 19 residues pruned to eliminate duplicates Z: 42 21.692 2.166 0.364 0.548 0.854 0.585 CA 1.282 42 residues pruned to eliminate duplicates Z: 9 5.742 2.115 0.253 0.372 0.750 0.750 CA 1.172 9 residues pruned to eliminate duplicates Z: 49 20.963 2.153 0.354 0.551 0.812 0.438 CA 1.216 49 residues pruned to eliminate duplicates Z: 46 22.778 2.131 0.378 0.629 0.800 0.511 CA 1.279 46 residues pruned to eliminate duplicates Z: 20 19.189 2.143 0.637 0.655 0.895 0.579 CA 1.214 20 residues pruned to eliminate duplicates Z: 29 27.975 2.110 0.754 0.780 0.929 0.429 CA 1.202 29 residues pruned to eliminate duplicates Z: 22 24.478 2.152 0.556 0.852 0.905 0.381 CA 1.304 22 residues pruned to eliminate duplicates Z: 10 8.709 2.025 0.101 0.781 0.889 0.333 CA 1.144 10 residues pruned to eliminate duplicates Z: 30 27.175 2.172 0.472 0.855 0.828 0.586 CA 1.408 30 residues pruned to eliminate duplicates Z: 28 29.316 2.220 0.561 0.839 0.852 0.370 CA 1.427 28 residues pruned to eliminate duplicates Z: 13 8.321 1.917 0.529 0.688 0.750 0.417 CA 0.920 13 residues pruned to eliminate duplicates Z: 29 22.520 2.173 0.216 0.787 0.893 0.500 CA 1.402 29 residues pruned to eliminate duplicates Z: 28 28.388 2.226 0.528 0.808 0.852 0.481 CA 1.442 28 residues pruned to eliminate duplicates Z: 31 31.325 2.097 0.478 0.880 1.000 0.467 CA 1.337 31 residues pruned to eliminate duplicates Z: 31 24.003 2.097 0.363 0.871 0.933 0.500 CA 1.198 31 residues pruned to eliminate duplicates Z: 24 28.631 2.159 0.614 0.781 0.913 0.522 CA 1.465 24 residues pruned to eliminate duplicates Z: 29 19.409 2.102 0.372 0.848 0.714 0.393 CA 1.322 29 residues pruned to eliminate duplicates Z: 26 30.599 2.226 0.578 0.845 0.880 0.280 CA 1.472 26 residues pruned to eliminate duplicates Z: 29 29.354 2.048 0.663 0.828 0.964 0.357 CA 1.272 27 residues pruned to eliminate duplicates Z: 25 16.634 2.064 0.222 0.824 0.750 0.417 CA 1.355 25 residues pruned to eliminate duplicates Z: 30 19.532 2.094 0.385 0.761 0.759 0.345 CA 1.307 30 residues pruned to eliminate duplicates Z: 27 26.122 2.224 0.419 0.842 0.846 0.308 CA 1.430 27 residues pruned to eliminate duplicates Z: 28 26.698 2.168 0.581 0.823 0.852 0.444 CA 1.330 28 residues pruned to eliminate duplicates Z: 17 19.088 2.067 0.504 0.778 0.812 0.438 CB 1.478 17 residues pruned to eliminate duplicates Z: 30 28.714 2.104 0.596 0.782 0.862 0.345 CA 1.437 30 residues pruned to eliminate duplicates Z: 27 28.008 2.198 0.507 0.868 0.846 0.269 CA 1.432 27 residues pruned to eliminate duplicates Z: 28 22.803 2.183 0.605 0.789 0.667 0.370 CA 1.457 28 residues pruned to eliminate duplicates Z: 27 31.363 2.216 0.556 0.853 0.885 0.423 CA 1.490 27 residues pruned to eliminate duplicates Z: 29 19.710 2.116 0.387 0.815 0.714 0.357 CB 1.352 29 residues pruned to eliminate duplicates Z: 20 22.361 2.186 0.430 0.773 0.789 0.368 CB 1.633 20 residues pruned to eliminate duplicates Z: 14 16.797 2.049 0.639 0.676 0.846 0.231 CB 1.394 14 residues pruned to eliminate duplicates Z: 28 29.212 2.098 0.707 0.825 0.852 0.259 CB 1.391 28 residues pruned to eliminate duplicates Z: 38 16.628 1.946 0.423 0.607 0.676 0.270 CB 1.320 38 residues pruned to eliminate duplicates Z: 26 23.103 2.081 0.589 0.812 0.760 0.360 CB 1.402 26 residues pruned to eliminate duplicates Z: 29 18.020 2.189 0.383 0.344 0.821 0.464 CA 1.622 29 residues pruned to eliminate duplicates Z: 29 22.091 2.268 0.436 0.363 0.893 0.607 CA 1.664 29 residues pruned to eliminate duplicates Z: 8 4.919 2.100 0.321 0.300 0.571 0.429 CA 1.467 8 residues pruned to eliminate duplicates Z: 28 21.480 2.255 0.506 0.335 0.852 0.556 CA 1.710 42 residues pruned to eliminate duplicates Z: 6 3.138 1.907 -0.063 0.421 0.800 0.200 CA 1.066 6 residues pruned to eliminate duplicates Z: 30 18.919 2.138 0.391 0.385 0.897 0.517 CA 1.490 30 residues pruned to eliminate duplicates Z: 14 13.463 2.183 0.389 0.391 0.923 0.538 CA 1.497 14 residues pruned to eliminate duplicates Z: 28 20.583 2.170 0.263 0.493 0.889 0.630 CA 1.638 28 residues pruned to eliminate duplicates Z: 7 4.236 1.440 0.245 0.313 1.000 0.167 CB 1.187 7 residues pruned to eliminate duplicates Z: 19 13.622 2.137 0.474 0.363 0.889 0.500 CA 1.330 19 residues pruned to eliminate duplicates Z: 21 17.635 2.169 0.381 0.452 0.850 0.550 CA 1.627 21 residues pruned to eliminate duplicates Z: 30 21.821 2.190 0.526 0.403 0.828 0.586 CA 1.622 30 residues pruned to eliminate duplicates Z: 18 14.608 1.949 0.451 0.351 0.882 0.471 N 1.669 18 residues pruned to eliminate duplicates Z: 18 9.494 1.976 0.413 0.322 0.647 0.353 CB 1.551 18 residues pruned to eliminate duplicates Z: 16 11.932 1.956 0.498 0.344 0.733 0.467 CA 1.697 16 residues pruned to eliminate duplicates Z: 7 3.285 1.982 0.290 0.386 0.333 0.333 CB 1.777 7 residues pruned to eliminate duplicates Z: 6 4.331 1.992 0.075 0.403 0.600 0.400 CB 1.668 6 residues pruned to eliminate duplicates Z: 11 8.037 2.056 0.369 0.382 0.700 0.400 CB 1.462 11 residues pruned to eliminate duplicates Z: 13 8.795 2.006 0.318 0.323 0.750 0.417 CB 1.556 13 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 12 B: 30 C: 36 D: 11 E: 32 F: 29 CC for partial structure against native data = 14.04 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.592, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.620, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.716, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.741, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.748, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.750, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.750, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.751, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1612 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 215 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 11.309 2.019 0.190 0.401 0.846 0.385 CA 1.713 B: 32 17.779 2.074 0.402 0.358 0.839 0.548 CA 1.526 11 residues pruned to eliminate duplicates C: 21 18.657 2.078 0.133 0.830 0.900 0.450 CA 1.480 D: 21 16.526 2.235 0.433 0.390 0.850 0.600 CA 1.524 23 residues pruned to eliminate duplicates E: 24 13.484 2.074 0.298 0.851 0.913 0.739 CA 0.846 F: 24 19.859 2.216 0.372 0.418 0.957 0.478 CA 1.552 24 residues pruned to eliminate duplicates G: 6 5.427 1.878 -0.076 0.767 1.000 0.800 CA 1.103 H: 14 8.124 2.014 0.094 0.341 0.923 0.615 CA 1.317 I: 24 24.210 2.050 0.544 0.835 0.870 0.522 CB 1.374 21 residues pruned to eliminate duplicates J: 19 16.150 1.975 0.558 0.853 1.000 0.667 CB 0.914 19 residues pruned to eliminate duplicates K: 29 22.042 2.034 0.481 0.835 0.893 0.714 CA 1.161 24 residues pruned to eliminate duplicates L: 29 14.906 2.088 0.277 0.358 0.821 0.500 CA 1.499 M: 21 24.732 2.101 0.493 0.835 0.900 0.500 CB 1.468 21 residues pruned to eliminate duplicates N: 13 9.712 1.852 0.199 0.779 1.000 0.833 CA 0.988 O: 29 29.172 2.133 0.434 0.854 0.964 0.500 CA 1.380 24 residues pruned to eliminate duplicates P: 20 7.925 2.026 0.081 0.307 0.842 0.368 CA 1.221 20 residues pruned to eliminate duplicates Q: 9 4.176 1.800 0.001 0.366 0.875 0.625 CA 1.081 9 residues pruned to eliminate duplicates R: 12 7.028 2.083 -0.020 0.302 0.909 0.636 CA 1.424 12 residues pruned to eliminate duplicates S: 18 8.154 2.067 -0.076 0.312 0.824 0.353 CA 1.549 12 residues pruned to eliminate duplicates T: 16 11.311 1.997 0.469 0.735 0.867 0.600 CB 0.930 16 residues pruned to eliminate duplicates U: 26 19.063 2.040 0.366 0.815 0.840 0.200 CB 1.239 26 residues pruned to eliminate duplicates V: 11 9.335 2.011 0.000 0.766 0.900 0.600 N 1.288 11 residues pruned to eliminate duplicates W: 26 10.909 1.937 0.185 0.391 0.800 0.560 CB 1.333 26 residues pruned to eliminate duplicates X: 12 5.159 1.886 0.101 0.256 0.727 0.455 CB 1.362 12 residues pruned to eliminate duplicates Y: 8 7.072 1.785 0.517 0.630 0.857 0.714 N 1.019 Z: 9 7.883 1.997 0.146 0.476 0.875 0.625 CA 1.426 4 residues pruned to eliminate duplicates Z: 6 5.702 1.966 -0.052 0.538 1.000 0.800 CA 1.317 6 residues pruned to eliminate duplicates Z: 24 30.287 2.109 0.633 0.846 1.000 0.565 CA 1.362 26 residues pruned to eliminate duplicates Z: 10 7.162 1.805 0.032 0.519 1.000 0.444 CB 1.259 Z: 24 17.236 2.072 0.379 0.798 0.739 0.391 CB 1.312 24 residues pruned to eliminate duplicates Z: 15 16.664 2.042 0.186 0.868 0.929 0.571 CB 1.448 15 residues pruned to eliminate duplicates Z: 8 4.200 1.864 0.217 0.350 0.714 0.429 CB 1.152 Z: 22 26.862 2.064 0.607 0.854 0.905 0.571 CB 1.443 22 residues pruned to eliminate duplicates Z: 22 17.340 2.074 0.404 0.805 0.762 0.429 CB 1.307 22 residues pruned to eliminate duplicates Z: 8 6.496 1.711 0.232 0.667 0.857 0.714 CA 1.165 8 residues pruned to eliminate duplicates Z: 21 20.617 2.100 0.519 0.865 0.750 0.450 CB 1.412 21 residues pruned to eliminate duplicates Z: 20 17.903 2.093 0.115 0.820 0.895 0.526 CB 1.491 20 residues pruned to eliminate duplicates Z: 24 22.930 2.068 0.428 0.870 1.000 0.652 CA 1.182 24 residues pruned to eliminate duplicates Z: 10 9.156 2.018 0.346 0.826 0.889 0.667 CA 0.953 10 residues pruned to eliminate duplicates Z: 6 4.814 2.105 -0.209 0.665 0.800 0.600 CA 1.386 6 residues pruned to eliminate duplicates Z: 8 7.728 2.056 0.191 0.847 1.000 0.714 CA 0.886 8 residues pruned to eliminate duplicates Z: 24 15.618 2.044 0.193 0.837 0.957 0.739 CA 1.044 24 residues pruned to eliminate duplicates Z: 7 8.491 1.813 0.616 0.485 1.000 0.667 CA 1.201 7 residues pruned to eliminate duplicates Z: 31 14.129 2.011 0.215 0.374 0.833 0.533 CA 1.450 31 residues pruned to eliminate duplicates Z: 12 11.709 1.982 0.446 0.788 0.818 0.455 CA 1.169 13 residues pruned to eliminate duplicates Z: 30 13.947 2.009 0.090 0.333 0.897 0.517 CB 1.583 30 residues pruned to eliminate duplicates Z: 9 5.632 1.757 0.304 0.573 0.750 0.625 CB 1.080 9 residues pruned to eliminate duplicates Z: 28 27.107 2.117 0.576 0.870 0.889 0.333 CA 1.284 28 residues pruned to eliminate duplicates Z: 31 14.905 2.098 0.193 0.346 0.867 0.500 CA 1.484 31 residues pruned to eliminate duplicates Z: 25 22.698 2.148 0.317 0.861 0.875 0.583 CA 1.375 25 residues pruned to eliminate duplicates Z: 7 6.592 2.159 0.098 0.644 0.667 0.667 CB 1.489 7 residues pruned to eliminate duplicates Z: 11 9.589 1.644 0.845 0.500 0.900 0.600 CA 1.111 Z: 13 7.722 1.983 0.120 0.349 0.750 0.667 CA 1.575 22 residues pruned to eliminate duplicates Z: 6 4.558 1.972 0.191 0.699 0.600 0.600 CA 1.206 6 residues pruned to eliminate duplicates Z: 24 15.224 2.088 0.334 0.829 0.913 0.609 CA 0.939 24 residues pruned to eliminate duplicates Z: 12 11.277 1.897 0.375 0.748 0.909 0.727 CA 1.149 13 residues pruned to eliminate duplicates Z: 32 10.498 2.034 -0.035 0.300 0.839 0.387 CA 1.431 7 residues pruned to eliminate duplicates Z: 20 15.342 1.946 0.570 0.759 0.789 0.421 CB 1.159 18 residues pruned to eliminate duplicates Z: 10 5.524 1.814 0.002 0.804 0.889 0.778 CA 0.874 10 residues pruned to eliminate duplicates Z: 16 10.212 1.991 0.122 0.464 0.867 0.533 CA 1.413 16 residues pruned to eliminate duplicates Z: 6 5.593 1.849 0.183 0.652 0.800 0.800 CB 1.241 5 residues pruned to eliminate duplicates Z: 11 9.033 1.994 0.371 0.893 0.900 0.400 CA 0.833 11 residues pruned to eliminate duplicates Z: 27 24.224 1.990 0.352 0.880 1.000 0.615 CA 1.280 27 residues pruned to eliminate duplicates Z: 25 21.373 2.118 0.359 0.839 0.833 0.458 CA 1.358 25 residues pruned to eliminate duplicates Z: 24 19.292 2.138 0.432 0.560 0.913 0.652 CA 1.358 24 residues pruned to eliminate duplicates Z: 7 6.638 1.890 0.278 0.701 0.833 0.833 CB 1.121 6 residues pruned to eliminate duplicates Z: 6 4.285 1.718 0.139 0.546 0.800 0.600 N 1.170 6 residues pruned to eliminate duplicates Z: 20 24.538 2.111 0.675 0.808 0.789 0.526 CA 1.543 20 residues pruned to eliminate duplicates Z: 8 3.421 1.814 -0.056 0.391 0.714 0.429 CB 1.186 Z: 21 17.434 2.136 0.450 0.874 0.900 0.700 CA 1.017 21 residues pruned to eliminate duplicates Z: 9 6.407 1.677 0.536 0.555 0.875 0.500 CA 0.953 9 residues pruned to eliminate duplicates Z: 31 17.191 2.101 0.150 0.578 0.900 0.567 CB 1.340 33 residues pruned to eliminate duplicates Z: 29 13.372 2.127 0.202 0.323 0.893 0.464 CA 1.345 29 residues pruned to eliminate duplicates Z: 21 21.891 2.210 0.528 0.813 0.900 0.600 CA 1.227 21 residues pruned to eliminate duplicates Z: 27 25.292 1.978 0.669 0.861 0.923 0.462 CB 1.195 28 residues pruned to eliminate duplicates Z: 25 9.639 1.963 0.100 0.302 0.833 0.500 CA 1.364 25 residues pruned to eliminate duplicates Z: 26 26.111 2.058 0.488 0.854 0.960 0.600 CA 1.312 26 residues pruned to eliminate duplicates Z: 16 10.697 1.849 0.272 0.801 0.867 0.533 CA 1.041 16 residues pruned to eliminate duplicates Z: 27 15.988 2.097 0.232 0.802 0.885 0.654 CA 1.054 27 residues pruned to eliminate duplicates Z: 18 16.704 2.240 0.320 0.464 0.941 0.647 CA 1.509 17 residues pruned to eliminate duplicates Z: 18 10.841 2.043 0.097 0.460 0.882 0.529 CA 1.386 18 residues pruned to eliminate duplicates Z: 16 13.642 2.063 0.346 0.406 0.933 0.533 CA 1.501 16 residues pruned to eliminate duplicates Z: 16 21.736 2.075 0.583 0.898 1.000 0.533 CB 1.222 16 residues pruned to eliminate duplicates Z: 30 23.855 2.178 0.445 0.469 0.931 0.621 CA 1.560 34 residues pruned to eliminate duplicates Z: 22 17.203 1.901 0.428 0.889 1.000 0.857 CA 0.995 22 residues pruned to eliminate duplicates Z: 11 9.499 2.041 0.260 0.436 0.800 0.500 CA 1.560 10 residues pruned to eliminate duplicates Z: 17 12.140 2.053 0.340 0.476 0.812 0.625 CA 1.392 17 residues pruned to eliminate duplicates Z: 10 4.062 1.605 0.026 0.375 0.889 0.444 CB 1.057 8 residues pruned to eliminate duplicates Z: 9 6.766 1.896 0.161 0.493 0.750 0.750 CA 1.460 9 residues pruned to eliminate duplicates Z: 11 13.353 2.042 0.560 0.901 1.000 0.800 CA 0.946 11 residues pruned to eliminate duplicates Z: 22 14.049 2.089 0.270 0.856 0.905 0.810 CA 0.941 22 residues pruned to eliminate duplicates Z: 30 13.360 2.116 0.097 0.351 0.828 0.483 CA 1.516 30 residues pruned to eliminate duplicates Z: 24 14.791 2.038 0.228 0.828 0.870 0.652 CA 1.067 24 residues pruned to eliminate duplicates Z: 10 13.387 1.812 0.377 0.727 1.000 0.778 N 1.458 Z: 21 7.184 1.965 0.024 0.343 0.750 0.450 CA 1.262 17 residues pruned to eliminate duplicates Z: 22 13.833 2.099 0.434 0.373 0.810 0.619 CA 1.419 22 residues pruned to eliminate duplicates Z: 11 4.175 1.954 -0.055 0.270 0.700 0.600 CA 1.327 11 residues pruned to eliminate duplicates Z: 9 2.715 1.524 -0.129 0.320 0.750 0.375 O 1.176 9 residues pruned to eliminate duplicates Z: 8 4.968 1.882 0.019 0.582 1.000 0.571 CA 0.904 Z: 28 21.709 2.203 0.346 0.503 0.889 0.630 CA 1.581 28 residues pruned to eliminate duplicates Z: 18 13.281 2.092 0.328 0.840 0.824 0.647 CB 1.051 18 residues pruned to eliminate duplicates Z: 28 24.056 2.119 0.363 0.817 0.889 0.370 CB 1.370 28 residues pruned to eliminate duplicates Z: 12 15.590 1.957 0.892 0.858 0.727 0.273 CB 1.285 12 residues pruned to eliminate duplicates Z: 34 13.345 2.028 0.324 0.407 0.818 0.424 CA 1.165 34 residues pruned to eliminate duplicates Z: 28 26.236 2.127 0.580 0.848 0.926 0.444 CA 1.203 30 residues pruned to eliminate duplicates Z: 22 15.775 2.111 0.325 0.349 0.952 0.619 CB 1.523 22 residues pruned to eliminate duplicates Z: 26 14.591 2.104 0.246 0.421 0.920 0.600 CA 1.314 26 residues pruned to eliminate duplicates Z: 7 3.210 2.008 0.057 0.501 0.667 0.500 CA 0.925 7 residues pruned to eliminate duplicates Z: 28 15.044 2.080 0.232 0.409 0.815 0.593 CB 1.525 28 residues pruned to eliminate duplicates Z: 12 10.027 1.940 0.373 0.745 0.909 0.455 CA 1.003 11 residues pruned to eliminate duplicates Z: 29 12.248 2.041 0.164 0.304 0.857 0.500 CA 1.414 35 residues pruned to eliminate duplicates Z: 27 10.249 2.037 0.175 0.244 0.769 0.500 CB 1.468 27 residues pruned to eliminate duplicates Z: 24 12.468 2.000 0.138 0.363 0.870 0.522 CA 1.521 24 residues pruned to eliminate duplicates Z: 27 13.362 1.998 0.197 0.364 0.846 0.500 CA 1.499 27 residues pruned to eliminate duplicates Z: 6 2.435 1.765 -0.226 0.275 0.800 0.400 CB 1.284 6 residues pruned to eliminate duplicates Z: 33 28.126 2.020 0.650 0.810 0.875 0.375 CA 1.302 33 residues pruned to eliminate duplicates Z: 12 7.539 1.769 0.462 0.444 0.818 0.545 CB 1.138 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.763 1.978 0.514 0.755 1.000 0.571 CA 1.083 9 residues pruned to eliminate duplicates Z: 11 9.294 2.073 0.221 0.716 0.800 0.500 CA 1.194 11 residues pruned to eliminate duplicates Z: 10 12.080 2.199 0.239 0.804 0.889 0.667 CA 1.275 10 residues pruned to eliminate duplicates Z: 9 11.181 2.187 0.103 0.765 1.000 0.625 CA 1.295 9 residues pruned to eliminate duplicates Z: 12 9.556 2.037 0.351 0.632 0.818 0.818 CA 1.130 12 residues pruned to eliminate duplicates Z: 10 9.530 2.189 0.149 0.745 0.778 0.556 CA 1.305 10 residues pruned to eliminate duplicates Z: 12 11.123 2.029 0.325 0.641 0.909 0.545 CA 1.203 11 residues pruned to eliminate duplicates Z: 13 10.845 1.913 0.461 0.755 0.917 0.833 CA 0.974 13 residues pruned to eliminate duplicates Z: 12 13.035 2.078 0.477 0.690 0.909 0.636 CA 1.183 12 residues pruned to eliminate duplicates Z: 6 4.245 1.462 0.304 0.353 1.000 0.200 CA 1.168 6 1.596 1.790 0.236 0.208 0.600 0.200 CA 0.760 ? Z: 6 4.372 1.708 0.200 0.404 1.000 0.600 CA 1.056 6 residues pruned to eliminate duplicates Z: 13 7.515 1.932 0.132 0.284 0.917 0.333 CA 1.381 13 residues pruned to eliminate duplicates Z: 31 13.684 2.114 0.155 0.262 0.900 0.433 CA 1.491 37 residues pruned to eliminate duplicates Z: 29 14.518 2.114 0.163 0.319 0.893 0.643 CB 1.526 27 residues pruned to eliminate duplicates Z: 6 3.553 1.849 0.227 0.398 0.800 0.600 CB 0.975 Z: 6 6.355 2.206 -0.106 0.425 1.000 0.400 CA 1.558 6 residues pruned to eliminate duplicates Z: 36 22.841 2.197 0.353 0.567 0.914 0.514 CA 1.331 43 residues pruned to eliminate duplicates Z: 23 23.258 2.119 0.518 0.846 0.955 0.500 CB 1.200 23 residues pruned to eliminate duplicates Z: 44 23.207 2.157 0.317 0.645 0.907 0.628 CA 1.200 44 residues pruned to eliminate duplicates Z: 27 15.358 2.070 0.222 0.521 0.846 0.462 CB 1.378 27 residues pruned to eliminate duplicates Z: 31 13.930 2.174 0.224 0.440 0.733 0.467 CA 1.387 31 residues pruned to eliminate duplicates Z: 33 24.149 2.238 0.254 0.654 0.969 0.594 CB 1.361 33 residues pruned to eliminate duplicates Z: 16 12.100 2.227 0.072 0.756 0.933 0.800 CA 1.117 16 residues pruned to eliminate duplicates Z: 28 12.809 2.213 0.060 0.436 0.815 0.556 CA 1.379 28 residues pruned to eliminate duplicates Z: 28 15.667 2.246 0.129 0.480 0.889 0.593 CA 1.365 28 residues pruned to eliminate duplicates Z: 21 15.153 2.116 0.471 0.847 0.850 0.650 CA 0.951 21 residues pruned to eliminate duplicates Z: 31 17.472 2.186 0.219 0.447 0.900 0.500 CA 1.405 31 residues pruned to eliminate duplicates Z: 35 17.636 2.188 0.236 0.621 0.824 0.471 CA 1.212 35 residues pruned to eliminate duplicates Z: 46 22.098 2.142 0.302 0.586 0.867 0.511 CA 1.255 46 residues pruned to eliminate duplicates Z: 23 20.051 2.133 0.547 0.717 0.909 0.591 CA 1.171 26 residues pruned to eliminate duplicates Z: 23 23.805 2.064 0.666 0.867 1.000 0.818 CA 1.080 23 residues pruned to eliminate duplicates Z: 21 14.441 2.085 0.435 0.681 0.850 0.500 CA 1.075 21 residues pruned to eliminate duplicates Z: 33 20.606 2.208 0.329 0.651 0.844 0.438 CA 1.278 33 residues pruned to eliminate duplicates Z: 10 13.822 2.003 0.732 0.784 0.778 0.222 CA 1.330 10 residues pruned to eliminate duplicates Z: 38 20.425 2.179 0.376 0.561 0.838 0.432 CA 1.261 38 residues pruned to eliminate duplicates Z: 11 13.656 2.170 0.869 0.791 0.900 0.500 CB 0.916 11 residues pruned to eliminate duplicates Z: 49 24.616 2.187 0.393 0.580 0.896 0.521 CA 1.205 49 residues pruned to eliminate duplicates Z: 24 18.656 2.104 0.487 0.722 0.826 0.348 CA 1.231 24 residues pruned to eliminate duplicates Z: 29 20.912 2.091 0.507 0.810 0.857 0.500 CA 1.118 29 residues pruned to eliminate duplicates Z: 45 22.964 2.158 0.400 0.599 0.818 0.477 CA 1.275 45 residues pruned to eliminate duplicates Z: 48 18.961 2.148 0.260 0.581 0.745 0.489 CA 1.269 48 residues pruned to eliminate duplicates Z: 45 26.965 2.198 0.391 0.630 0.886 0.591 CA 1.328 45 residues pruned to eliminate duplicates Z: 7 4.323 1.914 0.081 0.723 0.833 0.500 CA 0.837 4 residues pruned to eliminate duplicates Z: 29 27.280 2.118 0.533 0.867 0.893 0.571 CA 1.301 29 residues pruned to eliminate duplicates Z: 32 20.458 1.973 0.410 0.676 0.871 0.581 CA 1.289 32 residues pruned to eliminate duplicates Z: 29 22.955 2.123 0.321 0.773 0.929 0.536 CA 1.309 29 residues pruned to eliminate duplicates Z: 33 31.417 2.096 0.577 0.810 0.906 0.438 CA 1.415 34 residues pruned to eliminate duplicates Z: 26 27.630 2.190 0.259 0.870 1.000 0.560 CA 1.462 26 residues pruned to eliminate duplicates Z: 26 22.391 2.035 0.366 0.839 0.920 0.480 CB 1.308 26 residues pruned to eliminate duplicates Z: 30 22.288 2.043 0.409 0.807 0.862 0.414 CA 1.276 30 residues pruned to eliminate duplicates Z: 33 28.548 2.084 0.484 0.797 0.875 0.375 CA 1.437 33 residues pruned to eliminate duplicates Z: 30 25.448 2.116 0.431 0.803 0.931 0.586 CA 1.286 30 residues pruned to eliminate duplicates Z: 29 28.720 2.139 0.514 0.832 0.929 0.536 CA 1.355 29 residues pruned to eliminate duplicates Z: 21 21.693 2.135 0.290 0.800 0.900 0.450 CB 1.506 21 residues pruned to eliminate duplicates Z: 33 26.968 2.101 0.510 0.801 0.844 0.500 CA 1.369 33 residues pruned to eliminate duplicates Z: 32 22.533 1.995 0.361 0.731 0.871 0.452 CA 1.390 28 residues pruned to eliminate duplicates Z: 21 25.480 2.145 0.530 0.818 0.850 0.450 CB 1.550 21 residues pruned to eliminate duplicates Z: 33 22.396 2.058 0.272 0.756 0.875 0.438 CA 1.377 33 residues pruned to eliminate duplicates Z: 34 27.620 2.090 0.480 0.792 0.909 0.394 CA 1.323 34 residues pruned to eliminate duplicates Z: 23 17.700 2.071 0.311 0.772 0.727 0.500 CB 1.502 23 residues pruned to eliminate duplicates Z: 18 19.421 2.101 0.426 0.789 0.824 0.471 CA 1.482 18 residues pruned to eliminate duplicates Z: 29 27.833 2.176 0.579 0.805 0.893 0.393 CA 1.314 29 residues pruned to eliminate duplicates Z: 34 23.257 2.010 0.392 0.789 0.909 0.394 CA 1.234 34 residues pruned to eliminate duplicates Z: 29 21.182 2.133 0.372 0.847 0.786 0.536 CA 1.293 29 residues pruned to eliminate duplicates Z: 19 20.988 2.197 0.629 0.748 0.722 0.278 CB 1.534 19 residues pruned to eliminate duplicates Z: 24 20.854 2.148 0.468 0.732 0.783 0.391 CA 1.431 24 residues pruned to eliminate duplicates Z: 34 29.460 2.036 0.544 0.783 0.939 0.545 CA 1.353 34 residues pruned to eliminate duplicates Z: 38 23.529 1.980 0.548 0.693 0.838 0.351 CA 1.263 38 residues pruned to eliminate duplicates Z: 26 22.690 2.015 0.495 0.773 0.840 0.400 CB 1.409 26 residues pruned to eliminate duplicates Z: 33 27.794 2.097 0.629 0.829 0.781 0.469 CA 1.385 33 residues pruned to eliminate duplicates Z: 27 17.650 2.011 0.644 0.641 0.731 0.462 CA 1.255 27 residues pruned to eliminate duplicates Z: 35 25.251 2.038 0.459 0.738 0.882 0.441 CA 1.334 35 residues pruned to eliminate duplicates Z: 30 21.328 2.251 0.353 0.420 0.897 0.483 CA 1.577 30 residues pruned to eliminate duplicates Z: 28 22.676 2.255 0.362 0.428 0.926 0.593 CA 1.654 29 residues pruned to eliminate duplicates Z: 6 3.318 1.294 1.164 0.443 0.800 0.400 N 0.702 6 residues pruned to eliminate duplicates Z: 30 21.722 2.248 0.375 0.433 0.897 0.483 CA 1.561 30 residues pruned to eliminate duplicates Z: 24 17.133 2.189 0.395 0.416 0.913 0.435 CA 1.398 24 residues pruned to eliminate duplicates Z: 28 20.310 2.214 0.385 0.350 0.889 0.407 CA 1.687 27 residues pruned to eliminate duplicates Z: 6 5.957 1.880 0.426 0.486 1.000 0.600 CA 1.008 6 residues pruned to eliminate duplicates Z: 24 18.370 2.215 0.422 0.372 0.913 0.478 CA 1.528 24 residues pruned to eliminate duplicates Z: 30 15.884 2.217 0.266 0.331 0.793 0.414 CA 1.595 30 residues pruned to eliminate duplicates Z: 24 19.639 2.247 0.495 0.426 0.913 0.609 CA 1.443 25 residues pruned to eliminate duplicates Z: 6 3.553 1.850 0.284 0.514 0.800 0.400 CA 0.825 6 residues pruned to eliminate duplicates Z: 23 17.957 2.247 0.425 0.376 0.909 0.591 CA 1.502 22 residues pruned to eliminate duplicates Z: 6 3.456 1.428 0.999 0.208 0.800 0.400 CA 0.956 6 residues pruned to eliminate duplicates Z: 30 21.550 2.240 0.368 0.424 0.897 0.586 CA 1.576 30 residues pruned to eliminate duplicates Z: 10 5.460 1.947 0.192 0.274 0.667 0.333 CB 1.520 10 residues pruned to eliminate duplicates Z: 17 12.360 1.843 0.566 0.457 0.812 0.500 CB 1.377 13 residues pruned to eliminate duplicates Z: 7 2.820 1.689 -0.074 0.355 0.667 0.500 N 1.292 7 residues pruned to eliminate duplicates Z: 12 9.318 2.045 0.307 0.312 0.818 0.364 CA 1.583 12 residues pruned to eliminate duplicates Z: 12 10.473 2.054 0.417 0.327 0.818 0.455 CA 1.603 12 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 12 B: 30 C: 34 D: 11 E: 33 F: 30 CC for partial structure against native data = 14.23 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.592, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.621, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.716, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.736, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.742, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.747, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.749, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.749, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.749, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1579 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.737 1.998 0.250 0.422 0.889 0.444 CB 1.260 B: 12 6.674 1.799 0.249 0.390 0.818 0.455 CA 1.230 C: 14 6.225 2.084 -0.202 0.337 0.846 0.538 CA 1.466 D: 32 13.348 2.074 0.245 0.289 0.806 0.581 CA 1.460 12 residues pruned to eliminate duplicates E: 9 5.977 1.670 0.532 0.483 0.875 0.625 CB 0.961 F: 29 23.731 2.263 0.473 0.409 0.893 0.679 CA 1.658 4 residues pruned to eliminate duplicates G: 9 6.604 1.645 0.554 0.492 0.875 0.625 CA 1.053 9 residues pruned to eliminate duplicates H: 30 20.594 2.194 0.271 0.469 0.931 0.586 CA 1.520 30 residues pruned to eliminate duplicates I: 12 6.226 1.875 -0.147 0.754 1.000 0.818 CA 0.936 J: 20 20.725 2.240 0.433 0.473 0.947 0.684 CA 1.606 20 residues pruned to eliminate duplicates K: 29 20.653 2.243 0.499 0.328 0.893 0.464 CA 1.569 29 residues pruned to eliminate duplicates L: 6 6.555 2.034 0.010 0.734 1.000 0.800 CB 1.156 M: 16 16.354 2.177 0.619 0.458 0.867 0.600 CB 1.442 16 residues pruned to eliminate duplicates N: 19 16.471 2.060 0.411 0.893 0.944 0.722 CA 1.015 O: 21 23.299 2.105 0.508 0.859 0.850 0.350 CB 1.420 P: 20 12.114 2.123 0.239 0.761 0.895 0.737 CA 0.937 20 residues pruned to eliminate duplicates Q: 20 21.867 2.144 0.649 0.855 0.947 0.526 CA 1.105 16 residues pruned to eliminate duplicates R: 21 13.816 1.986 0.404 0.855 0.950 0.850 CA 0.861 21 residues pruned to eliminate duplicates S: 18 17.409 2.067 0.351 0.924 1.000 0.882 CA 1.062 18 residues pruned to eliminate duplicates T: 27 12.635 2.051 0.145 0.326 0.885 0.500 CA 1.444 18 residues pruned to eliminate duplicates U: 24 17.207 2.026 0.419 0.773 0.696 0.348 CB 1.409 24 residues pruned to eliminate duplicates V: 16 21.306 2.001 0.420 0.805 1.000 0.400 CA 1.484 16 residues pruned to eliminate duplicates W: 14 7.202 1.922 0.228 0.326 0.769 0.462 CB 1.333 14 residues pruned to eliminate duplicates X: 7 7.084 1.717 0.810 0.534 0.833 0.500 N 1.080 Y: 31 11.348 2.050 0.197 0.285 0.800 0.300 CA 1.345 29 residues pruned to eliminate duplicates Z: 28 14.065 2.067 0.101 0.420 0.852 0.630 CA 1.518 19 residues pruned to eliminate duplicates Z: 22 20.818 2.019 0.526 0.904 0.952 0.619 CB 1.103 21 residues pruned to eliminate duplicates Z: 28 27.917 2.148 0.336 0.846 0.926 0.444 CA 1.502 21 residues pruned to eliminate duplicates Z: 21 18.743 2.048 0.635 0.847 0.950 0.700 CA 0.978 21 residues pruned to eliminate duplicates Z: 28 28.816 2.077 0.554 0.841 0.963 0.704 CA 1.331 28 residues pruned to eliminate duplicates Z: 28 20.575 2.224 0.397 0.407 0.889 0.667 CA 1.581 29 residues pruned to eliminate duplicates Z: 13 7.041 1.942 0.047 0.489 0.833 0.667 CA 1.212 14 residues pruned to eliminate duplicates Z: 25 10.599 2.028 -0.019 0.380 0.917 0.583 CB 1.349 25 residues pruned to eliminate duplicates Z: 10 9.040 2.159 -0.232 0.787 1.000 0.556 CA 1.413 11 residues pruned to eliminate duplicates Z: 29 19.938 2.061 0.227 0.826 0.964 0.536 CA 1.165 29 residues pruned to eliminate duplicates Z: 26 21.951 2.107 0.382 0.872 0.880 0.480 CA 1.249 26 residues pruned to eliminate duplicates Z: 12 9.054 2.214 0.102 0.444 0.818 0.545 CA 1.448 12 residues pruned to eliminate duplicates Z: 30 25.876 2.062 0.493 0.862 0.931 0.586 CA 1.231 28 residues pruned to eliminate duplicates Z: 35 15.919 2.086 0.208 0.582 0.912 0.676 CA 1.098 35 residues pruned to eliminate duplicates Z: 29 19.156 2.020 0.195 0.818 0.857 0.607 CB 1.328 29 residues pruned to eliminate duplicates Z: 7 9.674 1.996 0.478 0.536 1.000 0.667 CB 1.292 5 residues pruned to eliminate duplicates Z: 29 28.163 2.097 0.469 0.882 0.964 0.714 CA 1.297 29 residues pruned to eliminate duplicates Z: 15 14.199 2.160 0.316 0.509 0.929 0.571 CA 1.424 15 residues pruned to eliminate duplicates Z: 23 11.473 2.129 -0.046 0.385 0.909 0.636 CA 1.497 23 residues pruned to eliminate duplicates Z: 10 8.493 2.060 0.008 0.790 0.778 0.556 CA 1.358 10 residues pruned to eliminate duplicates Z: 24 13.238 2.059 0.236 0.354 0.913 0.522 CA 1.390 25 residues pruned to eliminate duplicates Z: 11 6.024 2.015 -0.092 0.410 0.800 0.700 N 1.431 7 residues pruned to eliminate duplicates Z: 20 16.939 2.083 0.298 0.791 0.842 0.316 CB 1.322 20 residues pruned to eliminate duplicates Z: 21 22.864 2.011 0.458 0.843 0.900 0.450 CB 1.443 21 residues pruned to eliminate duplicates Z: 6 7.930 1.886 0.825 0.736 0.800 0.800 CA 1.042 5 residues pruned to eliminate duplicates Z: 9 11.459 2.019 0.378 0.627 0.875 0.875 CA 1.476 9 residues pruned to eliminate duplicates Z: 8 5.364 1.939 0.122 0.320 0.857 0.571 CB 1.325 8 residues pruned to eliminate duplicates 6 0.935 1.453 0.526 0.428 0.800 0.400 CB 0.254 ? Z: 11 7.960 1.977 -0.150 0.738 1.000 0.500 CA 1.211 11 residues pruned to eliminate duplicates Z: 29 16.468 2.006 0.486 0.773 0.643 0.393 CA 1.276 29 residues pruned to eliminate duplicates Z: 29 23.581 2.070 0.453 0.844 0.857 0.607 CA 1.286 29 residues pruned to eliminate duplicates Z: 8 6.127 1.733 0.011 0.794 0.857 0.571 C 1.191 Z: 16 13.196 1.858 0.520 0.695 0.933 0.400 CA 1.082 9 residues pruned to eliminate duplicates Z: 13 14.683 2.137 0.355 0.858 0.917 0.583 CA 1.175 14 residues pruned to eliminate duplicates Z: 30 24.997 2.028 0.584 0.847 0.931 0.621 CA 1.152 30 residues pruned to eliminate duplicates Z: 15 8.763 1.609 0.144 0.555 1.000 0.571 CB 1.206 Z: 12 12.912 1.909 0.422 0.753 0.818 0.636 CA 1.399 12 residues pruned to eliminate duplicates Z: 18 8.850 1.929 0.167 0.331 0.882 0.529 CB 1.301 17 residues pruned to eliminate duplicates Z: 29 27.717 2.097 0.464 0.859 0.929 0.429 CA 1.352 29 residues pruned to eliminate duplicates Z: 18 17.975 2.061 0.403 0.901 1.000 0.765 CB 1.076 18 residues pruned to eliminate duplicates Z: 9 6.876 2.007 0.098 0.729 0.875 0.750 CA 1.026 9 residues pruned to eliminate duplicates Z: 10 9.659 2.124 0.031 0.724 0.889 0.556 CA 1.351 10 residues pruned to eliminate duplicates Z: 29 13.443 2.030 0.211 0.324 0.857 0.429 CB 1.463 26 residues pruned to eliminate duplicates Z: 21 20.417 2.121 0.667 0.848 0.850 0.500 CA 1.126 21 residues pruned to eliminate duplicates Z: 30 30.341 2.068 0.572 0.853 0.966 0.448 CA 1.326 29 residues pruned to eliminate duplicates Z: 8 12.884 2.202 0.448 0.861 1.000 0.714 CA 1.122 8 residues pruned to eliminate duplicates Z: 30 19.385 2.086 0.396 0.429 0.931 0.552 CA 1.429 36 residues pruned to eliminate duplicates Z: 13 6.927 1.773 0.170 0.510 0.750 0.417 CB 1.272 13 residues pruned to eliminate duplicates Z: 30 14.145 2.045 0.122 0.366 0.862 0.586 CB 1.534 30 residues pruned to eliminate duplicates Z: 7 8.985 1.887 0.640 0.830 1.000 0.833 CA 0.891 7 residues pruned to eliminate duplicates Z: 24 12.868 2.133 0.150 0.331 0.870 0.609 CB 1.514 24 residues pruned to eliminate duplicates Z: 24 19.801 2.144 0.553 0.500 0.870 0.652 CA 1.427 24 residues pruned to eliminate duplicates Z: 16 8.922 2.009 0.275 0.328 0.867 0.600 CA 1.254 16 residues pruned to eliminate duplicates Z: 6 3.406 1.415 -0.128 0.667 1.000 0.600 CA 1.057 Z: 21 11.519 2.019 0.382 0.289 0.800 0.450 CA 1.464 21 residues pruned to eliminate duplicates Z: 17 18.731 1.940 0.728 0.917 0.938 0.438 CB 1.051 21 residues pruned to eliminate duplicates Z: 30 15.389 2.068 0.537 0.343 0.828 0.448 CA 1.289 30 residues pruned to eliminate duplicates Z: 8 5.208 1.923 0.068 0.581 0.857 0.571 CA 1.034 7 1.940 1.275 0.422 0.315 0.667 0.500 CA 0.804 ? Z: 15 8.821 2.016 0.141 0.774 0.786 0.429 CA 1.024 15 residues pruned to eliminate duplicates Z: 7 3.624 1.525 0.036 0.386 0.833 0.667 N 1.269 Z: 7 6.092 1.811 0.258 0.488 1.000 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 6.860 1.713 0.305 0.741 1.000 0.667 CA 1.010 7 residues pruned to eliminate duplicates Z: 26 18.191 2.147 0.195 0.504 0.920 0.600 CA 1.534 26 residues pruned to eliminate duplicates Z: 26 15.912 2.045 0.393 0.415 0.880 0.520 CA 1.388 26 residues pruned to eliminate duplicates Z: 15 8.255 2.170 0.199 0.224 0.786 0.429 CB 1.491 16 residues pruned to eliminate duplicates Z: 23 17.548 2.045 0.560 0.842 0.909 0.500 CA 0.961 21 residues pruned to eliminate duplicates Z: 12 11.795 1.956 0.444 0.881 1.000 0.727 CA 0.912 12 residues pruned to eliminate duplicates Z: 10 4.531 1.558 0.890 0.356 0.778 0.667 CB 0.770 Z: 30 27.980 1.991 0.617 0.870 0.931 0.586 CA 1.265 30 residues pruned to eliminate duplicates Z: 18 16.253 2.077 0.119 0.769 0.941 0.647 CA 1.419 18 residues pruned to eliminate duplicates Z: 7 3.172 1.875 0.071 0.262 0.667 0.500 CA 1.268 Z: 8 5.659 1.730 0.261 0.442 0.857 0.571 O 1.215 Z: 11 15.205 2.071 0.632 0.525 0.900 0.700 N 1.542 12 residues pruned to eliminate duplicates Z: 6 2.164 1.452 0.698 0.300 0.800 0.600 CA 0.613 Z: 29 23.716 2.039 0.366 0.865 0.857 0.536 CA 1.375 29 residues pruned to eliminate duplicates Z: 25 24.771 2.219 0.575 0.466 0.917 0.708 CA 1.635 25 residues pruned to eliminate duplicates Z: 6 2.892 1.918 0.132 0.646 0.800 0.600 CB 0.650 6 residues pruned to eliminate duplicates Z: 9 9.225 1.866 0.248 0.742 0.875 0.375 CB 1.289 9 residues pruned to eliminate duplicates Z: 18 17.140 2.159 0.374 0.867 0.941 0.588 CB 1.089 18 residues pruned to eliminate duplicates Z: 30 25.960 2.082 0.457 0.849 0.931 0.586 CA 1.266 30 residues pruned to eliminate duplicates Z: 7 4.698 2.061 -0.078 0.445 1.000 0.500 CA 1.068 7 residues pruned to eliminate duplicates Z: 7 7.173 1.833 0.356 0.696 0.833 0.500 CA 1.183 8 residues pruned to eliminate duplicates Z: 8 10.454 2.015 0.453 0.695 0.857 0.571 CA 1.317 8 residues pruned to eliminate duplicates Z: 12 5.229 1.554 0.421 0.323 0.727 0.364 O 1.193 10 residues pruned to eliminate duplicates Z: 27 18.755 2.055 0.305 0.867 0.962 0.654 CA 1.044 29 residues pruned to eliminate duplicates Z: 14 15.303 1.973 0.184 0.901 1.000 0.846 CB 1.297 14 residues pruned to eliminate duplicates Z: 10 7.610 1.946 0.026 0.604 1.000 0.556 CB 1.151 25 residues pruned to eliminate duplicates Z: 12 8.072 1.924 0.368 0.659 0.727 0.455 CA 1.097 12 residues pruned to eliminate duplicates Z: 11 7.531 1.831 0.411 0.789 1.000 0.800 CB 0.715 11 residues pruned to eliminate duplicates Z: 12 10.949 1.826 0.222 0.726 0.909 0.636 CA 1.328 12 residues pruned to eliminate duplicates Z: 13 11.810 2.028 0.584 0.840 0.750 0.417 CB 1.055 13 residues pruned to eliminate duplicates Z: 26 10.313 2.052 0.087 0.330 0.720 0.520 N 1.548 26 residues pruned to eliminate duplicates Z: 20 16.980 1.946 0.594 0.818 0.895 0.526 CB 1.065 22 residues pruned to eliminate duplicates Z: 19 19.253 2.062 0.407 0.778 0.833 0.500 CB 1.469 19 residues pruned to eliminate duplicates Z: 16 17.561 1.951 0.710 0.896 0.867 0.467 CB 1.123 16 residues pruned to eliminate duplicates Z: 9 10.331 1.943 0.467 0.816 0.875 0.375 CA 1.113 9 residues pruned to eliminate duplicates Z: 30 10.806 2.050 0.075 0.348 0.759 0.414 CA 1.415 30 residues pruned to eliminate duplicates Z: 25 22.550 1.966 0.506 0.874 1.000 0.750 CA 1.131 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.902 2.100 0.341 0.689 0.800 0.600 CA 1.169 11 residues pruned to eliminate duplicates Z: 11 12.115 2.083 0.506 0.711 0.900 0.300 CA 1.120 11 residues pruned to eliminate duplicates Z: 10 11.050 2.155 0.318 0.722 0.889 0.444 CA 1.194 10 residues pruned to eliminate duplicates Z: 11 8.993 2.097 0.256 0.679 0.900 0.500 CA 1.018 11 residues pruned to eliminate duplicates Z: 11 9.522 2.015 0.244 0.685 0.900 0.500 CA 1.126 11 residues pruned to eliminate duplicates Z: 12 11.114 2.091 0.342 0.651 0.909 0.727 CA 1.142 12 residues pruned to eliminate duplicates Z: 13 12.160 1.997 0.395 0.614 0.917 0.583 CA 1.234 13 residues pruned to eliminate duplicates Z: 6 4.541 1.880 0.268 0.460 0.800 0.400 CA 1.110 6 residues pruned to eliminate duplicates Z: 12 10.798 2.044 0.491 0.702 0.909 0.727 CA 0.978 12 residues pruned to eliminate duplicates Z: 11 10.712 2.084 0.384 0.774 0.900 0.700 CA 1.024 11 residues pruned to eliminate duplicates Z: 7 2.906 1.818 0.165 0.270 0.833 0.500 CA 0.873 7 residues pruned to eliminate duplicates Z: 26 12.351 2.120 0.130 0.335 0.800 0.600 CA 1.545 26 residues pruned to eliminate duplicates Z: 23 14.632 2.121 0.192 0.409 0.909 0.682 CA 1.493 23 residues pruned to eliminate duplicates Z: 25 14.505 2.096 0.225 0.339 0.875 0.542 CA 1.570 28 residues pruned to eliminate duplicates Z: 6 2.698 1.835 0.203 0.278 0.800 0.600 CA 0.878 Z: 31 10.832 2.113 0.159 0.238 0.767 0.367 CA 1.428 24 residues pruned to eliminate duplicates Z: 6 7.637 1.610 1.533 0.377 1.000 0.600 CA 0.955 6 residues pruned to eliminate duplicates Z: 15 6.904 2.078 0.083 0.231 0.786 0.357 CA 1.426 15 residues pruned to eliminate duplicates Z: 6 3.871 1.911 0.068 0.455 1.000 0.400 CA 0.888 8 residues pruned to eliminate duplicates Z: 24 14.630 2.107 0.371 0.782 0.826 0.609 CB 0.997 24 residues pruned to eliminate duplicates Z: 15 9.669 2.224 -0.031 0.430 0.929 0.571 CA 1.388 15 residues pruned to eliminate duplicates Z: 50 18.993 2.087 0.293 0.567 0.837 0.469 CA 1.126 50 residues pruned to eliminate duplicates Z: 44 19.413 2.068 0.330 0.540 0.860 0.465 CA 1.203 44 residues pruned to eliminate duplicates Z: 40 17.588 2.110 0.232 0.542 0.872 0.513 CA 1.193 39 residues pruned to eliminate duplicates Z: 18 17.939 2.161 0.570 0.850 0.882 0.412 CA 1.077 18 residues pruned to eliminate duplicates Z: 22 17.202 2.019 0.744 0.701 0.905 0.619 CA 0.981 22 residues pruned to eliminate duplicates Z: 36 17.664 2.164 0.302 0.549 0.857 0.514 CA 1.179 36 residues pruned to eliminate duplicates Z: 14 16.562 2.242 0.598 0.859 0.923 0.615 CA 1.022 14 residues pruned to eliminate duplicates Z: 9 12.645 2.250 0.597 0.663 1.000 0.375 CA 1.070 9 residues pruned to eliminate duplicates Z: 45 22.839 2.151 0.326 0.620 0.909 0.545 CA 1.185 49 residues pruned to eliminate duplicates Z: 20 21.658 2.206 0.645 0.841 1.000 0.421 CA 1.021 20 residues pruned to eliminate duplicates Z: 34 20.440 2.117 0.421 0.628 0.879 0.576 CA 1.194 34 residues pruned to eliminate duplicates Z: 33 14.820 2.067 0.261 0.510 0.812 0.469 CA 1.225 33 residues pruned to eliminate duplicates Z: 23 16.725 2.081 0.520 0.709 0.818 0.636 CA 1.139 23 residues pruned to eliminate duplicates Z: 18 15.623 2.166 0.619 0.831 0.765 0.353 CA 1.062 18 residues pruned to eliminate duplicates Z: 49 18.641 2.076 0.308 0.553 0.854 0.479 CA 1.102 49 residues pruned to eliminate duplicates Z: 22 10.696 1.831 0.266 0.685 0.857 0.667 CA 0.992 22 residues pruned to eliminate duplicates Z: 38 19.237 2.125 0.331 0.574 0.811 0.378 CB 1.284 38 residues pruned to eliminate duplicates Z: 33 18.213 1.973 0.381 0.711 0.844 0.406 CA 1.157 33 residues pruned to eliminate duplicates Z: 43 23.017 2.168 0.296 0.642 0.833 0.548 CA 1.328 45 residues pruned to eliminate duplicates Z: 16 15.300 1.875 0.801 0.829 0.867 0.533 CB 1.016 16 residues pruned to eliminate duplicates Z: 28 24.463 2.100 0.586 0.749 0.926 0.407 CA 1.222 28 residues pruned to eliminate duplicates Z: 14 5.984 1.857 0.091 0.414 0.769 0.615 CA 1.166 14 residues pruned to eliminate duplicates Z: 12 8.283 2.009 0.159 0.468 0.818 0.636 CA 1.355 12 residues pruned to eliminate duplicates Z: 20 14.415 2.021 0.449 0.687 0.842 0.474 CA 1.130 20 residues pruned to eliminate duplicates Z: 30 28.130 2.050 0.509 0.865 1.000 0.517 CA 1.237 30 residues pruned to eliminate duplicates Z: 32 21.733 2.011 0.470 0.675 0.903 0.452 CA 1.244 32 residues pruned to eliminate duplicates Z: 24 20.080 2.034 0.538 0.815 0.913 0.478 CA 1.115 24 residues pruned to eliminate duplicates Z: 25 18.664 2.047 0.547 0.825 0.833 0.458 CA 1.090 25 residues pruned to eliminate duplicates Z: 28 25.357 2.181 0.505 0.802 0.852 0.407 CA 1.341 28 residues pruned to eliminate duplicates Z: 12 11.941 2.213 0.259 0.848 0.818 0.182 CA 1.171 12 residues pruned to eliminate duplicates Z: 27 28.277 2.220 0.495 0.847 0.846 0.538 CA 1.466 27 residues pruned to eliminate duplicates Z: 29 25.830 2.141 0.516 0.833 0.893 0.500 CA 1.264 29 residues pruned to eliminate duplicates Z: 34 29.864 2.058 0.547 0.810 0.909 0.485 CA 1.371 33 residues pruned to eliminate duplicates Z: 28 25.834 2.150 0.321 0.886 0.963 0.519 CA 1.311 28 residues pruned to eliminate duplicates Z: 26 21.598 2.031 0.461 0.808 0.920 0.480 CA 1.210 26 residues pruned to eliminate duplicates Z: 33 32.040 2.096 0.604 0.824 0.938 0.562 CA 1.358 31 residues pruned to eliminate duplicates Z: 22 16.966 2.077 0.338 0.776 0.762 0.429 CB 1.370 22 residues pruned to eliminate duplicates Z: 45 20.740 2.025 0.372 0.596 0.795 0.364 CA 1.292 43 residues pruned to eliminate duplicates Z: 26 24.352 2.062 0.534 0.877 1.000 0.520 CA 1.118 26 residues pruned to eliminate duplicates Z: 31 22.982 2.030 0.428 0.777 0.900 0.500 CA 1.259 31 residues pruned to eliminate duplicates Z: 25 24.659 2.051 0.766 0.792 0.917 0.458 CA 1.173 25 residues pruned to eliminate duplicates Z: 29 17.745 2.105 0.434 0.786 0.750 0.393 CA 1.153 29 residues pruned to eliminate duplicates Z: 31 17.792 1.913 0.490 0.616 0.833 0.367 CB 1.226 31 residues pruned to eliminate duplicates Z: 35 23.371 2.001 0.441 0.765 0.824 0.382 CA 1.334 35 residues pruned to eliminate duplicates Z: 28 24.384 2.037 0.561 0.725 0.963 0.407 CA 1.251 28 residues pruned to eliminate duplicates Z: 28 22.955 2.127 0.482 0.846 0.778 0.407 CA 1.338 28 residues pruned to eliminate duplicates Z: 18 13.525 1.877 0.392 0.614 0.824 0.353 CB 1.369 18 residues pruned to eliminate duplicates Z: 29 27.480 2.072 0.521 0.807 0.893 0.429 CA 1.412 29 residues pruned to eliminate duplicates Z: 34 25.698 2.076 0.475 0.778 0.848 0.455 CA 1.347 34 residues pruned to eliminate duplicates Z: 26 27.055 2.080 0.582 0.816 0.920 0.400 CA 1.359 26 residues pruned to eliminate duplicates Z: 24 16.793 1.996 0.467 0.662 0.870 0.565 CA 1.183 24 residues pruned to eliminate duplicates Z: 12 17.125 2.042 0.612 0.706 0.818 0.455 CB 1.589 12 residues pruned to eliminate duplicates Z: 6 6.684 1.866 0.525 0.470 0.800 0.200 N 1.354 5 residues pruned to eliminate duplicates Z: 6 4.079 1.328 1.174 0.449 0.800 0.600 N 0.832 6 residues pruned to eliminate duplicates Z: 26 17.506 2.198 0.433 0.336 0.880 0.440 CA 1.511 26 residues pruned to eliminate duplicates Z: 30 19.596 2.251 0.376 0.353 0.862 0.517 CA 1.599 30 residues pruned to eliminate duplicates Z: 31 22.957 2.219 0.463 0.383 0.900 0.433 CA 1.625 31 residues pruned to eliminate duplicates Z: 24 18.683 2.244 0.484 0.387 0.957 0.609 CA 1.379 24 residues pruned to eliminate duplicates Z: 30 21.550 2.148 0.432 0.388 0.931 0.483 CB 1.574 30 residues pruned to eliminate duplicates Z: 28 21.482 2.254 0.383 0.401 0.926 0.556 CA 1.590 28 residues pruned to eliminate duplicates Z: 29 20.251 2.215 0.417 0.361 0.893 0.571 CA 1.587 29 residues pruned to eliminate duplicates Z: 20 17.622 2.220 0.315 0.440 0.895 0.526 CA 1.647 20 residues pruned to eliminate duplicates Z: 30 20.208 2.271 0.419 0.305 0.862 0.448 CA 1.677 30 residues pruned to eliminate duplicates Z: 28 18.079 2.239 0.312 0.307 0.926 0.444 CA 1.585 28 residues pruned to eliminate duplicates Z: 30 23.020 2.262 0.424 0.356 0.931 0.517 CA 1.664 30 residues pruned to eliminate duplicates Z: 28 24.458 2.285 0.432 0.416 0.963 0.630 CA 1.630 28 residues pruned to eliminate duplicates Z: 14 11.504 2.016 0.440 0.381 0.846 0.462 CB 1.474 14 residues pruned to eliminate duplicates Z: 16 16.428 2.215 0.505 0.492 0.867 0.733 CA 1.480 16 residues pruned to eliminate duplicates Z: 30 21.724 2.246 0.437 0.346 0.931 0.448 CA 1.586 30 residues pruned to eliminate duplicates Z: 16 13.682 1.988 0.437 0.377 0.867 0.467 CB 1.628 16 residues pruned to eliminate duplicates Z: 15 13.224 1.996 0.567 0.395 0.786 0.429 CA 1.607 15 residues pruned to eliminate duplicates Z: 10 6.866 1.974 0.283 0.274 0.778 0.444 CB 1.502 10 residues pruned to eliminate duplicates Z: 30 20.457 2.269 0.342 0.394 0.862 0.552 CA 1.619 30 residues pruned to eliminate duplicates Z: 14 9.984 2.040 0.107 0.406 0.923 0.462 CB 1.467 14 residues pruned to eliminate duplicates Z: 11 6.373 1.938 0.107 0.347 0.900 0.400 CB 1.233 11 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 29 B: 12 C: 30 D: 31 E: 11 F: 34 CC for partial structure against native data = 13.48 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.593, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.624, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.738, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.745, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.751, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.754, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.755, Connect. = 0.773 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.31 - 3.43 - 2.99 - 2.72 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.429 0.563 0.542 0.506 0.483 0.443 0.432 0.391 0.325 0.329 0.546 0.656 0.634 0.607 0.594 0.545 0.528 0.492 0.412 0.421 N 1919 1928 1946 1933 1872 1936 1951 1949 1905 1849 Estimated mean FOM = 0.445 Pseudo-free CC = 47.01 % Best trace (cycle 4 with CC 19.81%) was saved as ./2prx-2.0-parrot-mrncs/2prx-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 15.6 - FFTs and peak-searches 33.1 - Sphere of influence 1.2 - Rest of density modification 0.0 - Alpha-helix search 4613.2 - Tripeptide search 11282.0 - Chain tracing 0.0 - NCS analysis 35.6 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:54:35 Total time: 15981.25 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 268.07 Used memory is bytes: 67585584