++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:31:30 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: ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.ins Phases from ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.phi Native data from ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.hkl Listing output to ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.lst Phases output to ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 8201 Reflections read from file ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.phi 8201 Reflections read from file ./1vjn-3.0-parrot-noncs/1vjn-3.0-parrot-noncs.hkl 8201 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.003383h^2 -0.000840k^2 -0.000893l^2 +0.002411kl +0.002452hl +0.000103hk 123 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 64 x 64 x 64 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.724 = 0.300, Contrast = 0.110, Connect. = 0.474 for dens.mod. cycle 1 = 0.300, Contrast = 0.262, Connect. = 0.563 for dens.mod. cycle 2 = 0.300, Contrast = 0.455, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.516, Connect. = 0.687 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.697 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.704 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.708 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.712 for dens.mod. cycle 8 = 0.300, Contrast = 0.586, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 918 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 220 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.461 1.668 0.880 0.527 0.833 0.500 CB 1.135 B: 9 5.894 1.561 0.710 0.394 0.750 0.625 CB 1.164 9 residues pruned to eliminate duplicates C: 7 7.831 1.546 0.987 0.460 0.833 0.500 N 1.301 6 residues pruned to eliminate duplicates D: 9 8.941 1.537 0.592 0.606 0.875 0.500 CB 1.335 E: 7 4.213 1.518 0.548 0.870 1.000 0.833 CB 0.534 F: 7 9.133 1.529 1.083 0.890 1.000 0.667 CB 0.842 G: 6 4.695 1.464 0.409 0.879 1.000 1.000 CB 0.738 H: 6 2.667 1.351 0.425 0.414 0.600 0.400 N 1.129 I: 8 3.111 1.471 0.565 0.226 0.714 0.571 O 0.985 J: 8 3.290 1.516 0.352 0.338 0.857 0.571 CB 0.844 K: 10 5.002 1.369 0.445 0.358 0.889 0.556 CB 1.106 7 1.845 1.408 0.284 0.230 0.667 0.667 N 0.856 ? L: 8 7.447 1.413 0.451 0.846 1.000 0.857 CB 1.020 M: 6 2.386 1.388 -0.070 0.438 1.000 1.000 CB 0.882 N: 6 6.294 1.553 0.623 0.578 1.000 0.800 O 1.036 O: 10 4.854 1.365 0.429 0.358 0.889 0.444 CB 1.087 P: 10 6.290 1.441 0.599 0.686 0.778 0.778 O 0.986 5 residues pruned to eliminate duplicates Q: 6 3.954 1.433 0.648 0.293 0.800 0.400 O 1.180 9 1.629 1.423 0.655 0.095 0.625 0.500 N 0.657 ? R: 6 3.835 1.363 0.304 0.361 1.000 0.600 CB 1.120 S: 8 4.608 1.048 0.776 0.699 0.857 0.571 O 0.911 T: 9 3.714 1.531 0.114 0.395 0.750 0.500 O 1.147 9 residues pruned to eliminate duplicates U: 6 3.293 1.347 0.221 0.543 0.800 0.600 N 1.073 V: 7 5.412 1.521 0.351 0.407 1.000 0.667 O 1.186 7 residues pruned to eliminate duplicates W: 6 3.465 1.403 0.730 0.443 0.600 0.600 N 1.128 X: 8 3.117 1.353 0.188 0.602 0.714 0.429 CB 0.931 Y: 7 5.548 1.459 0.490 0.641 0.833 0.500 CB 1.095 Z: 9 2.384 1.412 0.625 0.062 0.750 0.375 N 0.870 Z: 9 4.035 1.527 0.200 0.581 0.625 0.250 CB 1.153 Z: 6 3.457 1.317 0.336 0.513 1.000 0.600 CB 0.868 Z: 10 5.076 1.514 0.458 0.388 0.778 0.444 CB 1.110 6 residues pruned to eliminate duplicates Z: 8 3.872 1.586 0.535 0.311 0.714 0.429 CB 1.038 Z: 10 3.582 1.407 0.482 0.433 0.667 0.444 N 0.921 Z: 10 4.679 1.470 0.511 0.324 0.778 0.444 CB 1.096 Z: 8 3.435 1.297 0.238 0.730 0.857 0.571 O 0.767 8 residues pruned to eliminate duplicates Z: 11 4.169 1.282 0.244 0.305 0.900 0.600 C 1.140 Z: 8 5.001 1.592 0.486 0.836 1.000 0.571 CB 0.598 Z: 7 5.612 1.472 0.802 0.423 1.000 0.500 CB 0.936 Z: 9 3.438 1.329 0.401 0.441 0.875 0.375 N 0.793 7 1.774 1.098 0.784 0.589 0.667 0.667 CB 0.509 ? Z: 7 6.609 1.554 0.715 0.448 0.833 0.667 N 1.282 Z: 6 2.804 1.233 0.466 0.479 0.800 0.800 CB 0.886 Z: 6 3.204 1.409 0.647 0.460 0.600 0.600 N 1.072 6 residues pruned to eliminate duplicates Z: 8 4.913 1.589 0.170 0.478 1.000 0.571 CB 1.021 7 residues pruned to eliminate duplicates Z: 12 8.597 1.621 0.454 0.354 0.909 0.727 CB 1.417 6 residues pruned to eliminate duplicates Z: 6 5.236 1.549 0.195 0.625 1.000 1.000 CB 1.124 Z: 10 6.210 1.460 0.534 0.394 0.889 0.667 CB 1.162 Z: 14 5.542 1.502 0.575 0.240 0.923 0.385 CB 0.952 9 residues pruned to eliminate duplicates Z: 8 3.615 1.389 0.212 0.521 1.000 0.571 CB 0.795 8 residues pruned to eliminate duplicates Z: 6 4.253 1.369 0.195 0.587 1.000 0.800 N 1.070 Z: 6 6.382 1.563 0.554 0.732 1.000 0.800 CB 0.954 6 residues pruned to eliminate duplicates Z: 8 5.208 1.505 0.514 0.588 0.857 0.714 CB 0.926 Z: 10 5.653 1.546 0.376 0.381 0.889 0.333 CB 1.131 10 residues pruned to eliminate duplicates Z: 20 9.377 1.502 0.470 0.519 0.842 0.421 CB 1.136 18 residues pruned to eliminate duplicates Z: 9 4.421 1.464 0.937 0.505 0.625 0.625 N 0.878 Z: 10 2.274 1.302 0.439 0.268 0.667 0.444 N 0.791 6 residues pruned to eliminate duplicates Z: 11 4.962 1.429 0.274 0.358 0.900 0.400 CB 1.117 Z: 6 2.321 1.230 0.342 0.468 0.800 0.600 N 0.812 Z: 19 7.621 1.466 0.748 0.482 0.833 0.389 CB 0.857 2 residues pruned to eliminate duplicates Z: 7 2.818 1.473 0.341 0.379 0.667 0.500 O 0.994 Z: 6 4.887 1.391 0.200 0.846 1.000 0.800 CB 0.973 6 residues pruned to eliminate duplicates Z: 6 2.433 1.308 0.779 0.294 0.800 0.600 CB 0.735 8 1.956 1.423 0.054 0.338 0.571 0.429 N 1.030 ? 157 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 7 D: 8 E: 6 F: 8 G: 10 H: 6 I: 6 J: 7 K: 12 L: 16 M: 21 N: 16 O: 17 CC for partial structure against native data = 20.79 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.399, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.471, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.562, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 960 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 6.557 1.725 0.592 0.354 0.778 0.444 CB 1.198 B: 9 6.064 1.726 0.480 0.495 0.875 0.500 CB 0.964 C: 7 2.567 1.395 0.444 0.247 0.667 0.500 O 1.044 D: 6 10.969 1.782 0.619 0.839 1.000 0.600 O 1.269 E: 6 10.406 1.897 0.507 0.858 1.000 1.000 CB 1.199 6 residues pruned to eliminate duplicates F: 7 5.223 1.819 0.418 0.526 0.833 0.500 CB 0.966 G: 6 2.333 1.408 0.085 0.470 1.000 0.600 CB 0.704 H: 12 4.283 1.594 0.490 0.312 0.727 0.364 CB 0.921 I: 6 4.731 1.566 0.317 0.549 0.800 0.800 CB 1.222 J: 7 8.224 1.695 0.704 0.493 0.833 0.500 N 1.405 K: 6 3.549 1.586 0.444 0.462 0.600 0.400 N 1.200 L: 10 6.634 1.706 0.292 0.433 0.889 0.667 N 1.210 10 residues pruned to eliminate duplicates M: 7 7.755 1.525 0.292 0.772 1.000 0.500 O 1.263 N: 6 7.976 1.662 0.309 0.625 1.000 0.600 N 1.458 O: 7 3.926 1.581 0.585 0.722 0.667 0.667 CB 0.785 P: 7 13.304 1.823 0.699 0.745 1.000 0.667 O 1.409 10 residues pruned to eliminate duplicates Q: 6 3.551 1.651 0.721 0.352 0.800 0.400 CB 0.820 6 residues pruned to eliminate duplicates R: 6 4.027 1.664 0.356 0.508 0.600 0.600 CB 1.320 S: 12 7.910 1.635 0.525 0.579 0.727 0.455 N 1.218 12 residues pruned to eliminate duplicates T: 10 8.083 1.610 0.627 0.467 0.889 0.333 N 1.197 9 1.961 1.377 0.493 0.248 0.625 0.250 N 0.721 ? U: 10 10.302 1.604 0.468 0.800 1.000 0.667 CB 1.122 V: 8 5.610 1.566 0.395 0.532 0.857 0.571 O 1.098 8 residues pruned to eliminate duplicates 6 1.773 1.524 0.111 0.300 0.600 0.600 CB 0.976 ? W: 6 9.315 1.608 0.677 0.837 1.000 0.400 CB 1.155 6 residues pruned to eliminate duplicates X: 15 5.790 1.541 0.259 0.333 0.857 0.357 CB 1.117 9 residues pruned to eliminate duplicates Y: 6 2.222 1.530 0.000 0.317 0.800 0.400 N 0.994 Z: 6 3.835 1.533 0.339 0.549 0.800 0.800 CB 0.996 Z: 8 3.218 1.658 -0.004 0.264 0.714 0.429 N 1.349 Z: 8 10.460 1.733 0.995 0.679 0.714 0.571 CB 1.357 8 residues pruned to eliminate duplicates Z: 11 7.337 1.690 0.229 0.682 0.800 0.700 O 1.181 8 residues pruned to eliminate duplicates Z: 7 3.361 1.537 0.355 0.375 0.667 0.500 N 1.130 5 residues pruned to eliminate duplicates Z: 6 3.027 1.484 0.120 0.553 0.800 0.800 N 0.966 Z: 8 4.757 1.536 0.551 0.252 0.857 0.429 CB 1.172 Z: 6 6.592 1.666 0.571 0.546 0.800 0.600 N 1.346 6 residues pruned to eliminate duplicates Z: 8 4.203 1.348 0.313 0.315 1.000 0.429 CB 1.102 Z: 11 2.331 1.402 0.273 0.188 0.700 0.400 CB 0.858 Z: 6 3.730 1.356 0.229 0.662 0.800 0.600 O 1.076 Z: 8 3.070 1.584 0.009 0.314 0.714 0.429 N 1.248 Z: 6 2.813 1.420 0.128 0.393 0.800 0.600 N 1.099 Z: 8 5.469 1.565 0.236 0.840 0.714 0.714 CB 1.116 Z: 6 6.610 1.768 0.987 0.687 0.800 0.800 CB 0.886 6 residues pruned to eliminate duplicates Z: 7 3.417 1.498 0.408 0.243 0.833 0.333 N 1.068 Z: 9 5.529 1.721 0.364 0.415 0.750 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 8 4.645 1.554 0.601 0.434 0.714 0.571 CB 1.058 Z: 6 3.170 1.227 0.715 0.825 1.000 0.800 CB 0.508 Z: 6 2.102 1.167 0.640 0.787 1.000 0.800 CB 0.382 6 1.773 1.423 0.198 0.100 0.600 0.200 O 1.292 ? Z: 10 4.279 1.392 0.227 0.401 0.889 0.556 N 1.043 Z: 7 2.770 1.323 0.382 0.482 0.667 0.500 N 0.945 6 1.971 1.525 0.290 0.272 0.600 0.400 N 0.967 ? Z: 7 7.636 1.556 0.325 0.802 1.000 0.500 O 1.161 7 residues pruned to eliminate duplicates Z: 9 7.447 1.537 0.568 0.659 0.875 0.500 CB 1.078 Z: 6 4.282 1.685 0.517 0.411 0.800 0.800 CB 1.028 Z: 8 3.923 1.409 0.238 0.421 0.857 0.429 N 1.076 8 residues pruned to eliminate duplicates Z: 7 11.853 1.728 0.491 0.813 1.000 0.667 CB 1.430 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.236 1.796 0.409 0.530 0.750 0.375 CB 1.309 8 residues pruned to eliminate duplicates Z: 6 5.017 1.530 0.402 0.451 1.000 0.800 O 1.100 Z: 9 7.636 1.802 0.511 0.590 0.625 0.625 CB 1.456 7 0.885 1.221 0.130 0.345 0.667 0.667 O 0.465 ? Z: 7 5.290 1.751 0.385 0.331 1.000 0.333 CB 1.071 Z: 13 6.038 1.560 0.426 0.481 0.833 0.500 CB 0.958 5 residues pruned to eliminate duplicates Z: 6 12.087 1.957 0.734 0.861 1.000 0.200 CB 1.171 6 residues pruned to eliminate duplicates Z: 7 7.407 1.893 0.319 0.763 0.833 0.667 CB 1.151 6 residues pruned to eliminate duplicates Z: 6 9.494 1.853 0.730 0.861 1.000 0.600 CB 0.973 7 residues pruned to eliminate duplicates Z: 6 13.562 1.843 0.907 0.872 1.000 0.800 CB 1.258 6 residues pruned to eliminate duplicates Z: 7 3.205 1.555 0.044 0.670 0.667 0.333 O 1.033 7 residues pruned to eliminate duplicates Z: 8 2.760 1.512 -0.026 0.525 0.571 0.429 O 1.211 8 residues pruned to eliminate duplicates Z: 8 4.658 1.505 0.179 0.540 0.857 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 8 5.915 1.583 0.119 0.609 1.000 0.714 N 1.138 7 residues pruned to eliminate duplicates Z: 9 8.507 1.401 0.632 0.838 0.875 0.750 CB 1.124 8 residues pruned to eliminate duplicates Z: 10 6.396 1.452 0.321 0.841 1.000 0.667 CB 0.829 10 residues pruned to eliminate duplicates Z: 11 3.713 1.424 0.311 0.346 0.800 0.400 CB 0.930 Z: 8 6.424 1.462 0.307 0.697 0.857 0.571 O 1.238 8 residues pruned to eliminate duplicates Z: 9 6.162 1.356 0.450 0.640 0.875 0.500 N 1.112 8 residues pruned to eliminate duplicates Z: 7 9.264 1.611 0.603 0.773 1.000 0.667 N 1.150 8 residues pruned to eliminate duplicates Z: 6 8.107 1.743 0.463 0.570 1.000 0.600 O 1.330 6 residues pruned to eliminate duplicates Z: 7 7.479 1.566 0.455 0.549 1.000 0.833 O 1.277 7 residues pruned to eliminate duplicates Z: 11 4.373 1.734 -0.023 0.286 0.800 0.400 CB 1.298 Z: 6 2.487 1.302 0.578 0.337 0.600 0.600 O 1.079 Z: 6 3.657 1.466 -0.029 0.429 1.000 0.600 CB 1.237 Z: 7 2.852 1.463 0.140 0.422 0.833 0.333 N 0.909 Z: 8 5.035 1.529 0.190 0.671 0.857 0.571 N 1.042 6 residues pruned to eliminate duplicates Z: 8 2.990 1.636 0.706 0.413 0.429 0.000 CB 1.035 8 residues pruned to eliminate duplicates Z: 8 3.490 1.634 0.501 0.398 0.571 0.000 CB 1.049 8 residues pruned to eliminate duplicates Z: 15 6.472 1.669 0.379 0.422 0.857 0.357 CB 0.951 12 residues pruned to eliminate duplicates Z: 6 3.495 1.562 0.423 0.296 0.800 0.800 CA 1.103 6 residues pruned to eliminate duplicates Z: 19 5.346 1.568 0.391 0.212 0.722 0.444 CB 1.123 26 residues pruned to eliminate duplicates Z: 9 9.296 1.602 0.652 0.600 1.000 0.750 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 6.011 1.555 0.498 0.576 0.857 0.286 CB 1.057 8 residues pruned to eliminate duplicates Z: 9 10.588 1.764 0.319 0.699 1.000 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 12 7.313 1.714 0.578 0.428 0.727 0.364 CB 1.208 12 residues pruned to eliminate duplicates Z: 11 10.003 1.679 0.563 0.570 0.900 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 12 7.157 1.630 0.576 0.453 0.727 0.455 CB 1.212 12 residues pruned to eliminate duplicates Z: 11 3.603 1.566 0.253 0.215 0.700 0.300 CB 1.160 5 residues pruned to eliminate duplicates Z: 6 2.701 1.594 0.358 0.275 0.600 0.400 N 1.201 6 residues pruned to eliminate duplicates Z: 7 3.202 1.494 0.231 0.395 0.667 0.167 N 1.191 7 residues pruned to eliminate duplicates Z: 12 5.791 1.654 0.262 0.516 0.727 0.545 CB 1.132 12 residues pruned to eliminate duplicates Z: 10 8.109 1.720 0.405 0.565 0.889 0.556 CB 1.182 16 residues pruned to eliminate duplicates Z: 8 5.163 1.742 0.207 0.582 0.714 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 14 6.267 1.627 0.305 0.521 0.846 0.385 CB 0.948 14 residues pruned to eliminate duplicates Z: 10 4.740 1.685 0.252 0.388 0.889 0.333 CB 0.949 10 residues pruned to eliminate duplicates Z: 8 4.159 1.611 0.101 0.625 1.000 0.429 CB 0.788 8 residues pruned to eliminate duplicates Z: 13 4.996 1.543 0.214 0.455 0.917 0.167 CB 0.879 13 residues pruned to eliminate duplicates Z: 9 4.660 1.705 0.259 0.347 0.750 0.375 CB 1.208 Z: 11 8.542 1.648 0.358 0.666 1.000 0.700 CB 1.035 20 residues pruned to eliminate duplicates Z: 8 3.703 1.645 0.031 0.410 0.857 0.429 CB 1.058 Z: 12 7.904 1.614 0.237 0.452 1.000 0.455 N 1.253 8 residues pruned to eliminate duplicates Z: 6 4.749 1.403 0.623 0.537 0.800 0.600 N 1.125 Z: 6 3.408 1.599 1.127 0.476 0.600 0.600 N 0.765 6 residues pruned to eliminate duplicates Z: 13 4.296 1.625 0.099 0.303 0.667 0.417 CB 1.296 21 residues pruned to eliminate duplicates Z: 6 3.456 1.297 0.467 0.433 0.800 0.600 N 1.088 6 residues pruned to eliminate duplicates Z: 7 5.446 1.538 0.424 0.383 1.000 0.667 O 1.150 136 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 15 E: 6 F: 10 G: 7 H: 11 I: 13 J: 18 K: 6 L: 29 CC for partial structure against native data = 17.04 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.407, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.570, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 981 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.918 1.668 0.001 0.523 1.000 0.429 CB 1.088 B: 6 5.635 1.719 0.244 0.391 1.000 0.600 CB 1.323 C: 7 9.712 1.829 0.633 0.674 0.833 0.500 O 1.358 D: 10 7.043 1.679 0.381 0.261 1.000 0.444 N 1.330 E: 6 10.295 2.001 0.245 0.875 1.000 1.000 CB 1.344 F: 7 4.632 1.593 0.653 0.418 0.667 0.500 O 1.174 G: 7 6.164 1.846 0.045 0.701 0.833 0.833 CB 1.304 7 residues pruned to eliminate duplicates H: 6 10.689 1.944 0.501 0.863 1.000 1.000 CB 1.202 6 residues pruned to eliminate duplicates I: 6 8.048 1.720 0.391 0.875 1.000 0.600 CB 1.094 J: 7 3.508 1.695 0.369 0.229 0.833 0.333 CB 1.016 K: 14 3.491 1.629 0.327 0.291 0.692 0.462 CB 0.818 L: 7 7.062 1.896 0.570 0.561 0.667 0.667 CB 1.369 7 residues pruned to eliminate duplicates M: 6 3.845 1.871 -0.098 0.563 0.800 0.800 CB 1.199 N: 6 5.708 1.694 0.266 0.887 1.000 1.000 CB 0.858 O: 10 7.107 1.772 0.528 0.293 0.889 0.556 CB 1.242 3 residues pruned to eliminate duplicates P: 14 6.911 1.723 0.637 0.425 0.692 0.385 CB 1.062 14 residues pruned to eliminate duplicates Q: 6 7.408 1.580 0.498 0.818 1.000 0.800 N 1.061 R: 6 4.068 1.512 0.733 0.494 0.600 0.400 N 1.165 S: 7 3.288 1.518 0.408 0.329 0.667 0.500 CB 1.136 T: 7 9.459 1.574 0.824 0.757 1.000 0.833 CB 1.070 U: 11 4.680 1.647 0.214 0.453 0.700 0.400 CB 1.109 14 residues pruned to eliminate duplicates V: 8 5.532 1.566 0.329 0.542 0.714 0.429 CB 1.349 W: 8 3.651 1.508 0.182 0.324 0.857 0.143 CB 1.096 X: 6 6.979 1.680 0.160 0.858 1.000 0.800 CB 1.180 5 residues pruned to eliminate duplicates 7 1.494 1.290 0.305 0.386 0.667 0.333 CB 0.614 ? Y: 9 5.923 1.763 0.295 0.436 0.875 0.625 CB 1.120 8 residues pruned to eliminate duplicates Z: 8 4.652 1.436 0.576 0.374 0.857 0.571 CB 1.036 8 residues pruned to eliminate duplicates Z: 15 6.356 1.689 0.506 0.203 0.857 0.286 N 1.108 12 residues pruned to eliminate duplicates Z: 9 5.820 1.666 0.530 0.295 0.750 0.500 CB 1.353 Z: 6 5.643 1.580 0.352 0.769 1.000 0.400 CB 0.930 6 residues pruned to eliminate duplicates Z: 9 2.239 1.303 0.843 0.298 0.750 0.250 CB 0.550 Z: 10 8.542 1.508 0.579 0.842 1.000 0.444 CB 0.891 7 residues pruned to eliminate duplicates Z: 7 2.958 1.537 0.137 0.366 0.667 0.333 N 1.197 Z: 8 2.465 1.422 0.428 0.355 0.571 0.571 CB 0.940 Z: 6 7.688 1.871 0.239 0.738 1.000 0.800 CB 1.198 Z: 6 3.363 1.277 1.005 0.276 0.800 0.600 N 0.947 Z: 9 3.575 1.512 0.297 0.389 0.625 0.500 O 1.160 Z: 6 3.350 1.166 0.567 0.494 0.800 0.400 CB 1.031 Z: 8 5.510 1.769 -0.085 0.843 1.000 0.857 CB 0.958 7 residues pruned to eliminate duplicates Z: 6 7.060 1.619 0.267 0.838 1.000 0.800 CB 1.150 Z: 7 2.173 1.200 0.196 0.241 0.833 0.833 CB 1.001 Z: 7 2.695 1.490 0.301 0.445 0.833 0.500 CB 0.721 Z: 6 3.912 1.423 0.686 0.448 0.800 0.600 CA 0.961 Z: 10 6.020 1.720 0.190 0.690 0.889 0.778 CB 0.927 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.762 1.426 0.596 0.423 1.000 0.500 O 0.731 7 residues pruned to eliminate duplicates Z: 14 6.545 1.636 0.254 0.388 0.923 0.385 CB 1.080 9 residues pruned to eliminate duplicates Z: 6 2.050 1.400 0.278 0.286 0.800 0.600 CB 0.815 5 residues pruned to eliminate duplicates 6 1.867 1.190 0.078 0.358 1.000 0.600 N 0.759 ? Z: 6 5.652 1.691 0.430 0.414 1.000 0.600 CB 1.143 5 residues pruned to eliminate duplicates Z: 11 7.257 1.759 0.289 0.526 0.900 0.400 CB 1.096 11 residues pruned to eliminate duplicates Z: 7 7.262 1.892 0.597 0.559 0.667 0.667 CB 1.389 7 residues pruned to eliminate duplicates Z: 17 8.796 1.709 0.440 0.411 0.812 0.438 CB 1.207 19 residues pruned to eliminate duplicates Z: 6 14.528 1.835 0.950 0.875 1.000 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 6 12.105 1.960 0.612 0.873 1.000 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 6 9.814 1.909 0.672 0.843 1.000 1.000 CB 1.024 6 residues pruned to eliminate duplicates Z: 8 7.019 1.705 0.658 0.612 0.857 0.571 CB 0.985 8 residues pruned to eliminate duplicates Z: 10 6.325 1.703 0.263 0.490 0.889 0.667 CB 1.114 8 residues pruned to eliminate duplicates Z: 9 6.568 1.597 0.089 0.865 1.000 1.000 O 0.979 9 residues pruned to eliminate duplicates Z: 6 3.732 1.633 0.286 0.655 0.600 0.600 N 1.146 6 residues pruned to eliminate duplicates Z: 9 7.486 1.705 -0.004 0.696 1.000 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 10 6.097 1.648 0.155 0.525 0.889 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 10 7.549 1.665 0.078 0.584 1.000 0.778 N 1.293 7 residues pruned to eliminate duplicates Z: 10 10.192 1.639 0.409 0.853 1.000 0.667 CB 1.087 11 residues pruned to eliminate duplicates Z: 11 8.299 1.601 0.403 0.780 0.800 0.800 CB 1.140 11 residues pruned to eliminate duplicates Z: 6 7.919 1.762 0.254 0.605 1.000 0.400 O 1.451 Z: 6 9.391 1.748 0.598 0.684 1.000 0.600 O 1.269 11 residues pruned to eliminate duplicates Z: 8 5.554 1.463 0.440 0.673 0.714 0.286 O 1.190 8 residues pruned to eliminate duplicates Z: 10 7.862 1.581 0.392 0.548 0.889 0.333 N 1.279 7 residues pruned to eliminate duplicates Z: 7 5.682 1.617 0.043 0.763 1.000 1.000 N 1.090 7 residues pruned to eliminate duplicates Z: 6 5.896 1.872 0.160 0.575 1.000 0.800 CB 1.130 6 residues pruned to eliminate duplicates 6 1.386 1.287 0.018 0.273 0.800 0.400 N 0.765 ? Z: 9 5.681 1.719 0.159 0.540 0.875 0.250 CB 1.107 Z: 13 8.780 1.741 0.318 0.654 0.833 0.583 CB 1.148 19 residues pruned to eliminate duplicates Z: 9 6.352 1.820 0.053 0.747 1.000 0.750 CB 0.940 9 residues pruned to eliminate duplicates Z: 16 5.584 1.650 0.253 0.401 0.800 0.600 CB 0.967 16 residues pruned to eliminate duplicates Z: 9 6.702 1.678 0.055 0.730 1.000 0.750 CB 1.088 9 residues pruned to eliminate duplicates Z: 11 6.845 1.756 0.357 0.563 0.800 0.200 CB 1.068 11 residues pruned to eliminate duplicates Z: 13 6.049 1.707 0.303 0.554 0.750 0.583 CB 0.993 13 residues pruned to eliminate duplicates Z: 12 8.104 1.682 0.195 0.663 1.000 0.636 CB 1.045 9 residues pruned to eliminate duplicates Z: 7 7.417 1.598 0.441 0.716 1.000 0.833 CB 1.081 8 residues pruned to eliminate duplicates Z: 7 8.706 1.734 0.639 0.851 1.000 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 9 10.112 1.724 0.397 0.831 1.000 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 9 8.083 1.614 0.667 0.603 0.875 0.375 N 1.101 5 residues pruned to eliminate duplicates Z: 6 4.275 1.379 0.669 0.457 0.800 0.600 CB 1.085 6 residues pruned to eliminate duplicates Z: 6 5.442 1.741 0.381 0.327 0.800 0.600 N 1.529 6 residues pruned to eliminate duplicates Z: 6 3.118 1.750 0.077 0.330 0.600 0.600 CB 1.485 6 residues pruned to eliminate duplicates 7 1.255 1.678 -0.134 0.236 0.667 0.167 CB 0.718 ? 7 1.561 1.673 -0.244 0.380 0.500 0.000 CB 1.146 ? Z: 7 3.635 1.721 0.349 0.232 0.667 0.333 CB 1.310 Z: 6 3.437 1.427 0.149 0.389 1.000 0.600 O 1.055 6 residues pruned to eliminate duplicates Z: 7 7.262 1.826 0.200 0.706 0.833 0.500 O 1.346 15 residues pruned to eliminate duplicates 6 1.625 1.433 0.755 0.217 0.400 0.200 N 1.008 ? Z: 7 2.504 1.476 0.668 0.309 0.500 0.167 N 1.026 Z: 6 4.709 1.675 0.029 0.445 1.000 0.600 N 1.292 6 residues pruned to eliminate duplicates Z: 10 7.193 1.839 0.393 0.257 0.889 0.333 N 1.390 Z: 14 4.005 1.740 0.046 0.218 0.769 0.308 CB 1.106 33 residues pruned to eliminate duplicates Z: 15 6.324 1.794 0.345 0.211 0.714 0.214 N 1.378 15 residues pruned to eliminate duplicates Z: 16 5.726 1.675 0.293 0.377 0.800 0.333 CB 0.973 29 residues pruned to eliminate duplicates Z: 8 6.143 1.700 0.415 0.586 0.857 0.429 CB 1.037 8 residues pruned to eliminate duplicates Z: 14 8.243 1.747 0.443 0.383 0.846 0.538 CB 1.214 14 residues pruned to eliminate duplicates Z: 14 7.309 1.761 0.253 0.355 0.846 0.538 CB 1.269 14 residues pruned to eliminate duplicates Z: 17 8.013 1.647 0.486 0.437 0.750 0.438 CB 1.164 16 residues pruned to eliminate duplicates Z: 7 6.600 1.651 0.775 0.767 0.667 0.500 CB 1.088 7 residues pruned to eliminate duplicates Z: 14 8.648 1.768 0.482 0.353 0.846 0.462 CB 1.268 15 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 17 D: 6 E: 10 F: 10 G: 6 H: 15 I: 12 J: 29 CC for partial structure against native data = 15.88 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.423, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.495, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 950 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.489 1.880 0.177 0.669 0.833 0.833 CB 1.607 B: 6 12.719 2.046 0.346 0.808 1.000 0.800 CB 1.578 7 residues pruned to eliminate duplicates C: 6 3.080 1.662 0.101 0.437 0.800 0.400 CB 1.005 3 residues pruned to eliminate duplicates D: 8 5.859 1.569 0.419 0.508 0.857 0.429 N 1.151 E: 12 4.808 1.772 -0.027 0.351 0.818 0.545 CB 1.207 F: 6 2.171 1.331 0.766 0.273 0.600 0.600 N 0.890 G: 16 7.181 1.774 0.272 0.441 0.733 0.400 CB 1.191 12 residues pruned to eliminate duplicates H: 9 5.968 1.884 0.290 0.505 0.625 0.500 CB 1.382 I: 6 3.221 1.819 0.268 0.427 0.800 0.600 CB 0.842 6 residues pruned to eliminate duplicates J: 6 5.652 1.714 0.754 0.416 0.800 0.400 N 1.148 K: 10 5.858 1.624 0.097 0.407 0.889 0.556 O 1.358 L: 6 2.444 1.706 -0.018 0.372 0.600 0.400 N 1.247 6 residues pruned to eliminate duplicates 6 1.478 1.462 0.111 0.454 0.800 0.400 CB 0.533 ? M: 8 3.196 1.668 0.205 0.250 0.714 0.429 N 1.122 N: 7 6.520 1.555 0.743 0.484 0.833 0.667 O 1.198 O: 6 7.382 1.631 0.156 0.816 1.000 0.600 N 1.331 6 residues pruned to eliminate duplicates P: 9 7.783 1.811 0.290 0.608 0.875 0.750 N 1.215 9 residues pruned to eliminate duplicates Q: 7 7.376 1.941 0.227 0.555 0.833 0.500 CB 1.439 8 residues pruned to eliminate duplicates R: 9 2.987 1.492 0.082 0.402 0.875 0.250 CB 0.829 9 residues pruned to eliminate duplicates S: 15 9.315 1.797 0.271 0.479 0.857 0.500 CB 1.299 15 residues pruned to eliminate duplicates T: 6 2.738 1.268 1.113 0.482 0.600 0.400 N 0.776 U: 8 5.829 1.616 0.360 0.401 0.857 0.571 N 1.297 8 residues pruned to eliminate duplicates V: 10 2.471 1.565 0.263 0.265 0.778 0.333 CB 0.700 W: 9 6.316 1.575 0.763 0.817 0.875 0.750 CB 0.698 X: 6 2.451 1.514 0.550 0.384 0.600 0.400 N 0.880 Y: 8 3.311 1.701 0.084 0.311 0.714 0.286 N 1.170 8 residues pruned to eliminate duplicates Z: 7 6.235 1.626 0.328 0.755 1.000 0.500 N 0.940 6 residues pruned to eliminate duplicates Z: 13 7.340 1.770 0.284 0.523 0.833 0.667 CB 1.094 9 residues pruned to eliminate duplicates Z: 8 4.916 1.509 0.347 0.809 0.857 0.857 CB 0.815 8 residues pruned to eliminate duplicates Z: 14 5.649 1.570 0.302 0.286 0.769 0.308 CB 1.267 Z: 6 5.118 1.344 0.242 0.732 1.000 0.600 N 1.113 Z: 13 6.043 1.516 0.542 0.515 0.750 0.333 N 0.980 Z: 7 6.109 1.911 0.054 0.545 0.833 0.667 CB 1.421 7 residues pruned to eliminate duplicates Z: 7 3.835 1.622 0.252 0.614 0.833 0.667 CB 0.830 6 residues pruned to eliminate duplicates Z: 7 7.091 1.855 0.303 0.844 1.000 1.000 CB 0.891 Z: 6 4.486 1.582 0.210 0.521 1.000 0.400 CB 1.027 Z: 7 2.599 1.360 0.445 0.385 0.667 0.333 CB 0.915 Z: 8 4.495 1.520 0.567 0.303 0.857 0.714 CB 1.037 Z: 9 4.189 1.606 0.373 0.293 0.875 0.500 CB 0.968 Z: 10 8.206 1.637 0.503 0.805 0.889 0.667 CB 0.959 Z: 8 2.575 1.292 0.167 0.345 0.714 0.286 CB 1.070 Z: 10 5.817 1.546 0.243 0.746 0.889 0.333 CB 0.911 9 residues pruned to eliminate duplicates Z: 8 3.775 1.642 0.459 0.358 0.714 0.429 CB 0.972 Z: 9 5.287 1.540 0.150 0.818 1.000 0.875 CB 0.801 9 residues pruned to eliminate duplicates Z: 13 3.749 1.411 0.218 0.264 0.833 0.167 CB 0.990 23 residues pruned to eliminate duplicates Z: 8 3.816 1.771 0.467 0.312 0.714 0.429 CB 0.957 5 residues pruned to eliminate duplicates Z: 9 3.044 1.458 0.382 0.578 0.750 0.500 CB 0.660 9 residues pruned to eliminate duplicates Z: 6 4.431 1.519 0.526 0.418 1.000 0.400 N 0.931 Z: 8 9.403 1.622 0.652 0.828 0.857 0.714 O 1.165 7 residues pruned to eliminate duplicates Z: 12 5.049 1.538 0.306 0.292 0.818 0.455 CB 1.170 12 residues pruned to eliminate duplicates Z: 17 3.740 1.521 0.331 0.202 0.688 0.312 CB 0.957 17 residues pruned to eliminate duplicates 6 1.328 1.360 -0.153 0.453 0.600 0.600 CB 0.901 ? Z: 8 2.460 1.311 0.308 0.302 0.714 0.429 N 0.947 6 1.473 1.207 0.838 0.298 0.600 0.400 N 0.620 ? Z: 10 7.618 1.636 0.279 0.810 1.000 0.778 CB 0.926 10 residues pruned to eliminate duplicates Z: 7 2.086 1.278 0.587 0.306 0.667 0.500 N 0.781 Z: 8 5.207 1.577 0.426 0.782 0.714 0.286 N 0.956 8 residues pruned to eliminate duplicates Z: 13 5.269 1.633 0.110 0.415 0.750 0.333 CB 1.223 13 residues pruned to eliminate duplicates Z: 11 6.383 1.589 0.551 0.408 0.700 0.400 CB 1.289 Z: 6 3.422 1.440 0.363 0.362 0.800 0.600 N 1.130 Z: 6 3.145 1.576 0.199 0.336 0.800 0.400 CB 1.113 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.688 1.503 0.185 0.100 1.000 0.200 CB 0.706 ? Z: 11 3.979 1.560 0.399 0.261 0.900 0.600 N 0.842 19 residues pruned to eliminate duplicates Z: 12 4.035 1.629 0.282 0.119 0.909 0.455 N 1.035 12 residues pruned to eliminate duplicates Z: 11 6.569 1.795 0.393 0.193 0.900 0.400 CB 1.331 13 residues pruned to eliminate duplicates Z: 10 8.665 1.816 0.508 0.271 1.000 0.444 N 1.367 20 residues pruned to eliminate duplicates Z: 6 4.671 1.571 0.425 0.434 0.800 0.400 CB 1.248 Z: 6 4.120 1.472 0.508 0.447 0.800 0.800 O 1.096 Z: 6 4.135 1.308 0.529 0.360 1.000 0.400 C 1.076 4 residues pruned to eliminate duplicates Z: 6 3.622 1.454 0.596 0.470 0.800 0.600 CA 0.900 6 residues pruned to eliminate duplicates Z: 12 4.632 1.592 0.072 0.357 0.727 0.364 O 1.313 12 residues pruned to eliminate duplicates Z: 14 7.544 1.789 0.202 0.433 0.769 0.462 CB 1.356 14 residues pruned to eliminate duplicates Z: 15 11.762 1.825 0.439 0.507 0.857 0.571 CB 1.387 15 residues pruned to eliminate duplicates Z: 14 8.596 1.800 0.296 0.480 0.769 0.385 CB 1.356 14 residues pruned to eliminate duplicates Z: 17 5.736 1.738 0.248 0.357 0.688 0.375 CB 1.122 17 residues pruned to eliminate duplicates Z: 14 5.096 1.715 0.350 0.243 0.769 0.385 CB 1.068 14 residues pruned to eliminate duplicates Z: 12 5.186 1.768 0.347 0.242 0.818 0.455 CB 1.081 12 residues pruned to eliminate duplicates Z: 17 7.313 1.738 0.412 0.329 0.750 0.562 CB 1.198 17 residues pruned to eliminate duplicates Z: 17 3.743 1.689 0.296 0.204 0.562 0.312 CB 1.080 17 residues pruned to eliminate duplicates Z: 15 4.829 1.680 0.310 0.182 0.786 0.429 CB 1.094 15 residues pruned to eliminate duplicates Z: 15 5.239 1.683 0.307 0.236 0.786 0.286 CB 1.101 15 residues pruned to eliminate duplicates Z: 7 11.821 1.925 0.779 0.735 0.833 0.667 CB 1.369 Z: 6 15.297 1.926 0.904 0.871 1.000 0.600 CB 1.361 7 residues pruned to eliminate duplicates Z: 6 9.940 1.932 0.579 0.818 0.800 0.800 CB 1.382 6 residues pruned to eliminate duplicates Z: 15 7.794 1.638 0.478 0.464 0.714 0.500 CB 1.250 15 residues pruned to eliminate duplicates Z: 10 5.614 1.727 0.096 0.518 0.778 0.444 N 1.248 10 residues pruned to eliminate duplicates Z: 7 8.292 1.823 0.119 0.737 1.000 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 15 5.590 1.704 0.164 0.365 0.786 0.571 CB 1.109 15 residues pruned to eliminate duplicates Z: 10 7.190 1.638 0.306 0.828 0.889 0.667 CB 0.949 14 residues pruned to eliminate duplicates Z: 10 7.704 1.655 0.222 0.855 1.000 0.778 CB 0.937 10 residues pruned to eliminate duplicates Z: 8 8.604 1.735 0.465 0.850 0.857 0.857 CB 1.105 8 residues pruned to eliminate duplicates Z: 8 8.609 1.726 0.317 0.858 0.857 0.714 N 1.230 8 residues pruned to eliminate duplicates Z: 12 7.843 1.595 0.410 0.726 0.818 0.545 N 1.049 11 residues pruned to eliminate duplicates Z: 9 8.164 1.553 0.173 0.824 1.000 0.750 N 1.197 8 residues pruned to eliminate duplicates Z: 7 8.522 1.747 0.132 0.748 1.000 0.667 N 1.409 8 residues pruned to eliminate duplicates Z: 9 7.976 1.546 0.682 0.734 0.875 0.500 N 1.004 7 residues pruned to eliminate duplicates Z: 7 8.016 1.648 0.315 0.754 1.000 0.833 N 1.205 7 residues pruned to eliminate duplicates Z: 9 7.827 1.680 0.399 0.625 1.000 0.500 N 1.047 9 residues pruned to eliminate duplicates Z: 11 6.817 1.678 0.420 0.459 0.700 0.400 N 1.347 11 residues pruned to eliminate duplicates Z: 12 4.417 1.548 0.283 0.359 0.636 0.273 CB 1.227 12 residues pruned to eliminate duplicates Z: 11 4.444 1.636 0.329 0.338 0.600 0.100 O 1.285 11 residues pruned to eliminate duplicates Z: 8 4.440 1.793 0.094 0.415 0.857 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 6 4.655 1.935 -0.111 0.574 1.000 1.000 CB 1.127 6 residues pruned to eliminate duplicates Z: 10 4.211 1.640 0.158 0.354 0.778 0.222 CB 1.113 5 residues pruned to eliminate duplicates Z: 7 2.308 1.495 0.025 0.550 0.500 0.333 N 1.172 7 residues pruned to eliminate duplicates Z: 9 3.837 1.700 0.065 0.435 0.625 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 15 7.807 1.726 0.068 0.655 0.786 0.500 CB 1.247 16 residues pruned to eliminate duplicates Z: 7 8.147 1.898 0.032 0.890 1.000 1.000 CB 1.222 7 residues pruned to eliminate duplicates Z: 9 8.138 1.861 0.002 0.859 1.000 0.875 CB 1.135 9 residues pruned to eliminate duplicates Z: 11 6.941 1.766 0.144 0.607 0.900 0.500 CB 1.090 11 residues pruned to eliminate duplicates Z: 10 6.766 1.754 0.102 0.687 0.889 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 9 6.494 1.787 0.105 0.787 1.000 0.875 CB 0.904 9 residues pruned to eliminate duplicates Z: 9 8.940 1.844 0.237 0.725 1.000 0.750 CB 1.131 9 residues pruned to eliminate duplicates Z: 9 9.823 1.790 0.345 0.777 1.000 0.750 CB 1.130 9 residues pruned to eliminate duplicates Z: 10 8.726 1.784 0.176 0.828 1.000 0.889 CB 1.044 10 residues pruned to eliminate duplicates Z: 8 3.320 1.621 0.595 0.215 0.571 0.143 CB 1.188 8 residues pruned to eliminate duplicates Z: 21 9.192 1.869 0.373 0.247 0.850 0.300 CB 1.262 23 residues pruned to eliminate duplicates Z: 8 3.693 1.488 0.440 0.389 0.857 0.143 CB 0.855 8 residues pruned to eliminate duplicates Z: 23 9.150 1.809 0.349 0.283 0.773 0.273 CB 1.321 23 residues pruned to eliminate duplicates Z: 24 9.875 1.825 0.367 0.282 0.783 0.304 CB 1.349 24 residues pruned to eliminate duplicates Z: 17 5.918 1.690 0.357 0.290 0.812 0.562 CB 1.005 17 residues pruned to eliminate duplicates Z: 23 7.387 1.800 0.185 0.316 0.773 0.364 CB 1.171 23 residues pruned to eliminate duplicates Z: 18 9.321 1.842 0.542 0.330 0.824 0.471 CB 1.164 18 residues pruned to eliminate duplicates Z: 20 8.836 1.839 0.432 0.363 0.789 0.526 CB 1.130 20 residues pruned to eliminate duplicates Z: 22 6.900 1.821 0.153 0.243 0.810 0.476 CB 1.193 22 residues pruned to eliminate duplicates Z: 15 8.778 1.853 0.383 0.448 0.857 0.571 CB 1.127 15 residues pruned to eliminate duplicates Z: 9 8.605 1.850 0.474 0.623 0.875 0.750 CB 1.135 Z: 8 6.774 1.589 0.737 0.701 0.714 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 16 6.842 1.618 0.520 0.391 0.733 0.467 CB 1.099 25 residues pruned to eliminate duplicates 125 residues left after pruning, divided into chains as follows: A: 10 B: 10 C: 10 D: 8 E: 15 F: 6 G: 11 H: 10 I: 15 J: 30 CC for partial structure against native data = 16.40 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.418, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 952 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.318 1.632 0.450 0.829 1.000 0.800 CB 1.041 B: 6 7.348 1.972 0.105 0.510 1.000 0.600 O 1.493 C: 8 5.693 1.708 0.277 0.726 0.714 0.714 CB 1.126 8 residues pruned to eliminate duplicates D: 7 12.284 1.750 0.642 0.836 1.000 1.000 CB 1.307 6 residues pruned to eliminate duplicates E: 10 5.304 1.785 0.028 0.411 0.889 0.556 CB 1.189 F: 10 4.909 1.800 0.247 0.421 0.667 0.444 CB 1.187 G: 10 6.337 1.677 0.317 0.779 0.889 0.778 CB 0.841 H: 8 6.683 1.761 0.312 0.583 0.857 0.714 CB 1.177 8 residues pruned to eliminate duplicates I: 22 5.103 1.755 0.169 0.250 0.714 0.619 CB 1.013 J: 10 5.071 1.877 0.457 0.279 0.667 0.444 CB 1.191 10 residues pruned to eliminate duplicates K: 21 8.591 1.805 0.458 0.260 0.800 0.350 N 1.200 21 residues pruned to eliminate duplicates L: 10 4.881 1.715 0.023 0.534 0.778 0.667 CB 1.153 9 residues pruned to eliminate duplicates M: 18 6.918 1.782 0.395 0.292 0.765 0.529 CB 1.114 18 residues pruned to eliminate duplicates N: 6 4.635 1.826 0.477 0.353 0.600 0.600 O 1.502 O: 13 6.360 1.615 0.095 0.450 0.833 0.500 CB 1.312 11 residues pruned to eliminate duplicates P: 6 7.015 1.672 0.079 0.677 1.000 0.800 N 1.478 Q: 13 3.885 1.404 0.358 0.367 0.833 0.250 CB 0.814 R: 19 7.368 1.823 0.315 0.226 0.833 0.500 O 1.198 20 residues pruned to eliminate duplicates S: 9 5.988 1.687 0.177 0.554 0.875 0.500 CB 1.157 7 1.847 1.325 0.482 0.290 0.500 0.333 CB 0.973 ? T: 6 5.650 1.238 0.834 0.727 1.000 0.400 C 0.907 U: 7 3.400 1.374 0.369 0.433 1.000 0.500 CB 0.791 V: 8 5.430 1.624 0.357 0.808 0.857 0.857 CB 0.831 W: 7 6.921 1.701 0.037 0.867 1.000 1.000 CB 1.172 7 residues pruned to eliminate duplicates X: 7 7.553 1.659 0.146 0.828 1.000 0.833 O 1.221 6 residues pruned to eliminate duplicates Y: 8 4.884 1.681 0.342 0.285 0.714 0.571 CB 1.460 Z: 6 2.272 1.521 0.870 0.338 0.400 0.400 O 1.066 Z: 6 4.561 1.708 0.307 0.826 0.800 0.800 CB 0.861 5 residues pruned to eliminate duplicates Z: 11 2.619 1.406 0.227 0.291 0.800 0.400 CB 0.758 Z: 7 6.023 1.671 0.374 0.814 0.833 0.667 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 3.420 1.628 0.000 0.509 0.800 0.600 CB 1.165 Z: 7 2.923 1.215 0.325 0.287 1.000 0.500 N 0.942 Z: 9 2.754 1.428 0.410 0.252 0.750 0.250 CB 0.857 Z: 11 3.867 1.572 0.248 0.282 0.700 0.300 CB 1.140 12 residues pruned to eliminate duplicates Z: 10 2.500 1.625 0.371 0.255 0.444 0.222 N 1.115 10 residues pruned to eliminate duplicates Z: 6 3.629 1.513 0.160 0.469 0.800 0.400 N 1.193 Z: 9 6.829 1.700 0.441 0.377 0.875 0.375 CB 1.284 9 residues pruned to eliminate duplicates Z: 7 5.334 1.487 0.994 0.424 0.833 0.333 N 0.954 Z: 7 4.846 1.517 0.314 0.497 0.833 0.333 N 1.194 6 1.853 1.874 -0.190 0.202 0.600 0.400 CB 1.295 ? 6 1.565 1.350 0.305 0.276 0.600 0.400 N 0.854 ? Z: 7 8.049 1.763 0.218 0.880 1.000 0.667 N 1.108 Z: 7 7.214 1.811 0.187 0.659 0.833 0.500 CB 1.418 6 residues pruned to eliminate duplicates Z: 7 4.466 1.501 0.441 0.385 0.833 0.500 O 1.143 Z: 7 7.620 1.726 0.297 0.859 0.833 0.833 O 1.228 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 5.460 1.703 -0.006 0.405 0.909 0.455 CB 1.182 11 residues pruned to eliminate duplicates Z: 6 2.975 1.523 -0.002 0.232 1.000 0.600 O 1.195 Z: 6 4.285 1.726 0.526 0.231 0.800 0.200 N 1.243 4 residues pruned to eliminate duplicates Z: 9 6.687 1.528 0.755 0.365 0.875 0.625 CB 1.164 8 residues pruned to eliminate duplicates Z: 10 4.396 1.555 0.331 0.322 0.778 0.556 CB 1.108 2 residues pruned to eliminate duplicates Z: 8 6.168 1.621 0.265 0.370 1.000 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 6 6.333 1.772 0.199 0.371 1.000 0.600 CB 1.531 6 residues pruned to eliminate duplicates Z: 8 3.593 1.448 0.262 0.271 0.857 0.714 CB 1.123 8 residues pruned to eliminate duplicates Z: 7 8.804 1.590 0.801 0.644 1.000 0.667 N 1.097 16 residues pruned to eliminate duplicates Z: 10 6.066 1.352 0.761 0.429 0.889 0.556 CB 1.028 7 residues pruned to eliminate duplicates Z: 7 3.091 1.507 0.385 0.191 0.833 0.333 CB 1.051 7 residues pruned to eliminate duplicates Z: 13 6.819 1.793 0.265 0.474 0.750 0.500 CB 1.188 14 residues pruned to eliminate duplicates Z: 7 9.737 1.774 0.396 0.760 1.000 0.500 CB 1.273 8 residues pruned to eliminate duplicates Z: 6 13.095 1.872 0.628 0.836 1.000 0.600 N 1.439 6 residues pruned to eliminate duplicates Z: 8 8.913 1.751 0.700 0.734 0.714 0.571 CB 1.283 8 residues pruned to eliminate duplicates Z: 8 9.845 1.890 0.420 0.623 0.857 0.571 CB 1.441 7 residues pruned to eliminate duplicates Z: 8 6.051 1.882 -0.218 0.836 1.000 1.000 CB 1.163 8 residues pruned to eliminate duplicates Z: 9 11.027 1.793 0.182 0.879 1.000 0.875 CB 1.334 7 residues pruned to eliminate duplicates Z: 11 5.576 1.655 -0.003 0.464 1.000 0.600 N 1.108 11 residues pruned to eliminate duplicates Z: 10 7.819 1.803 0.096 0.631 1.000 0.556 N 1.166 10 residues pruned to eliminate duplicates Z: 12 7.507 1.674 0.094 0.492 1.000 0.545 N 1.247 12 residues pruned to eliminate duplicates Z: 10 4.679 1.608 0.106 0.710 0.778 0.556 CB 0.932 10 residues pruned to eliminate duplicates Z: 9 9.375 1.826 0.108 0.822 1.000 0.750 CB 1.239 9 residues pruned to eliminate duplicates Z: 13 7.903 1.655 0.165 0.664 0.917 0.500 CB 1.109 13 residues pruned to eliminate duplicates Z: 14 7.593 1.643 0.157 0.624 0.846 0.462 CB 1.164 14 residues pruned to eliminate duplicates Z: 6 5.304 1.626 0.185 0.640 0.800 0.400 N 1.351 Z: 9 8.317 1.497 0.273 0.732 1.000 0.500 CB 1.252 8 residues pruned to eliminate duplicates Z: 9 9.038 1.591 0.269 0.747 1.000 0.500 N 1.269 6 residues pruned to eliminate duplicates Z: 9 8.344 1.573 0.354 0.735 1.000 0.625 O 1.122 9 residues pruned to eliminate duplicates Z: 7 8.541 1.741 0.379 0.561 1.000 0.500 N 1.369 7 residues pruned to eliminate duplicates Z: 12 6.979 1.674 0.310 0.454 0.727 0.455 CB 1.382 12 residues pruned to eliminate duplicates Z: 9 6.679 1.547 0.393 0.628 0.875 0.625 N 1.111 9 residues pruned to eliminate duplicates Z: 9 9.226 1.637 0.417 0.782 0.875 0.625 N 1.254 9 residues pruned to eliminate duplicates Z: 9 2.591 1.589 -0.027 0.421 0.625 0.125 N 1.030 Z: 7 2.564 1.611 0.440 0.388 0.500 0.167 N 1.016 6 residues pruned to eliminate duplicates Z: 8 2.680 1.656 0.083 0.362 0.571 0.143 CB 1.147 7 residues pruned to eliminate duplicates Z: 7 5.863 1.785 0.056 0.831 0.833 0.833 CB 1.145 11 residues pruned to eliminate duplicates Z: 10 7.168 1.745 0.007 0.848 1.000 0.778 CB 1.009 10 residues pruned to eliminate duplicates Z: 7 5.421 1.774 -0.025 0.820 1.000 0.667 CB 0.970 7 residues pruned to eliminate duplicates Z: 15 7.083 1.744 0.136 0.641 0.857 0.643 CB 0.977 17 residues pruned to eliminate duplicates Z: 11 8.232 1.713 0.287 0.812 0.900 0.800 CB 1.000 11 residues pruned to eliminate duplicates Z: 10 7.604 1.685 0.441 0.746 0.889 0.778 CB 0.943 10 residues pruned to eliminate duplicates Z: 6 5.547 1.741 0.172 0.555 1.000 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 7 7.620 1.849 0.485 0.651 0.833 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 6 3.677 1.534 0.453 0.291 0.800 0.800 N 1.165 6 residues pruned to eliminate duplicates Z: 7 6.459 1.817 0.338 0.469 0.833 0.500 CB 1.343 7 residues pruned to eliminate duplicates Z: 6 2.081 1.448 0.903 0.144 0.600 0.200 O 0.875 6 residues pruned to eliminate duplicates Z: 19 8.557 1.885 0.409 0.194 0.778 0.389 CB 1.407 19 residues pruned to eliminate duplicates Z: 6 5.400 1.695 0.472 0.301 0.800 0.400 N 1.509 6 residues pruned to eliminate duplicates Z: 14 7.340 1.837 0.511 0.223 0.769 0.308 O 1.319 14 residues pruned to eliminate duplicates Z: 14 7.778 1.933 0.262 0.217 0.846 0.231 N 1.458 14 residues pruned to eliminate duplicates Z: 19 8.207 1.872 0.380 0.204 0.778 0.389 CB 1.368 19 residues pruned to eliminate duplicates Z: 14 6.241 1.860 0.209 0.188 0.846 0.308 CB 1.323 14 residues pruned to eliminate duplicates Z: 13 7.839 1.926 0.362 0.225 0.833 0.333 CB 1.429 13 residues pruned to eliminate duplicates Z: 15 6.545 1.862 0.357 0.213 0.929 0.500 CB 1.047 15 residues pruned to eliminate duplicates Z: 14 7.524 1.863 0.386 0.201 0.846 0.538 CB 1.362 14 residues pruned to eliminate duplicates Z: 10 7.306 1.821 0.259 0.679 0.889 0.778 CB 1.014 10 residues pruned to eliminate duplicates Z: 13 4.464 1.775 0.115 0.399 0.750 0.333 CB 0.966 13 residues pruned to eliminate duplicates Z: 21 11.408 1.891 0.413 0.367 0.850 0.550 CB 1.295 21 residues pruned to eliminate duplicates Z: 12 7.660 1.852 0.248 0.405 0.818 0.455 CB 1.349 12 residues pruned to eliminate duplicates Z: 15 8.750 1.852 0.265 0.397 0.857 0.500 CB 1.298 16 residues pruned to eliminate duplicates Z: 8 5.022 1.552 0.322 0.651 0.714 0.714 O 1.125 8 residues pruned to eliminate duplicates Z: 14 7.523 1.861 0.579 0.385 0.769 0.538 CB 1.042 14 residues pruned to eliminate duplicates Z: 16 8.564 1.790 0.530 0.424 0.733 0.467 CB 1.191 15 residues pruned to eliminate duplicates Z: 6 6.618 1.775 0.510 0.826 0.800 0.600 CB 1.040 6 residues pruned to eliminate duplicates 126 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 11 E: 9 F: 12 G: 7 H: 9 I: 10 J: 15 K: 30 CC for partial structure against native data = 17.82 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.424, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 951 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.277 1.537 0.152 0.429 1.000 0.571 O 0.983 B: 6 8.067 1.963 0.161 0.813 1.000 0.800 CB 1.206 C: 9 3.717 1.769 0.039 0.363 1.000 0.500 CB 0.829 D: 7 6.372 1.773 0.242 0.623 0.833 0.667 CB 1.262 8 residues pruned to eliminate duplicates E: 7 8.940 1.675 0.811 0.552 0.833 0.667 N 1.373 7 residues pruned to eliminate duplicates F: 9 6.210 1.837 0.052 0.332 1.000 0.250 CB 1.366 G: 6 5.201 1.548 0.661 0.469 0.800 0.400 O 1.168 H: 9 8.177 1.760 0.048 0.869 1.000 0.875 CB 1.145 I: 7 2.133 1.351 0.710 0.383 0.667 0.500 CB 0.640 J: 10 8.012 1.541 0.563 0.809 0.889 0.778 N 0.953 7 residues pruned to eliminate duplicates K: 6 4.570 1.895 0.634 0.299 0.800 0.400 CB 1.033 L: 9 8.016 1.708 0.300 0.856 0.875 0.875 CB 1.076 9 residues pruned to eliminate duplicates M: 11 8.498 1.819 0.312 0.467 0.900 0.600 CB 1.294 9 residues pruned to eliminate duplicates N: 16 7.587 1.822 0.336 0.275 0.800 0.533 CB 1.299 O: 6 3.757 1.544 0.200 0.332 0.800 0.600 N 1.363 P: 7 3.584 1.442 0.478 0.350 0.667 0.500 O 1.211 Q: 8 4.888 1.537 0.156 0.556 0.857 0.571 CB 1.149 R: 14 7.915 1.459 0.472 0.793 0.923 0.769 CB 0.857 S: 10 7.968 1.759 0.153 0.819 1.000 0.778 CB 0.993 10 residues pruned to eliminate duplicates T: 6 6.336 1.721 0.175 0.506 1.000 0.600 CB 1.392 U: 8 6.717 1.585 0.225 0.767 1.000 0.714 CB 1.032 V: 6 2.881 1.596 0.284 0.447 0.600 0.400 CB 1.106 W: 7 2.104 1.410 0.419 0.280 0.667 0.333 CB 0.826 X: 6 5.710 1.550 0.424 0.550 0.800 0.600 N 1.377 Y: 7 2.312 1.479 0.654 0.298 0.500 0.500 CB 0.967 Z: 7 6.061 1.804 0.273 0.655 0.833 0.667 CB 1.119 Z: 18 6.900 1.720 0.427 0.394 0.765 0.588 CB 0.997 13 residues pruned to eliminate duplicates Z: 8 2.644 1.346 0.216 0.271 0.857 0.286 CB 0.925 Z: 7 9.697 1.548 0.610 0.819 1.000 0.667 O 1.204 Z: 11 7.956 1.624 0.624 0.856 1.000 0.600 CB 0.703 7 residues pruned to eliminate duplicates Z: 21 7.346 1.792 0.072 0.478 0.800 0.450 CB 1.094 27 residues pruned to eliminate duplicates Z: 10 5.294 1.621 0.124 0.799 0.778 0.778 CB 0.958 10 residues pruned to eliminate duplicates Z: 7 5.391 1.707 0.239 0.452 0.833 0.667 N 1.313 7 residues pruned to eliminate duplicates 6 1.916 1.313 0.341 0.300 0.800 0.400 C 0.760 ? 8 1.542 1.521 0.110 0.457 0.857 0.429 CB 0.421 ? Using tripeptides from previous cycle as seeds Z: 6 5.025 1.807 -0.138 0.472 1.000 0.400 N 1.484 6 residues pruned to eliminate duplicates Z: 7 5.529 1.699 -0.050 0.560 1.000 0.667 CB 1.320 8 residues pruned to eliminate duplicates Z: 7 4.680 1.313 0.894 0.398 0.833 0.667 N 1.026 6 residues pruned to eliminate duplicates 6 1.881 1.241 0.594 0.100 0.800 0.200 O 0.886 ? Z: 6 3.358 1.821 -0.007 0.488 1.000 0.400 CB 0.840 3 residues pruned to eliminate duplicates Z: 7 6.241 1.466 0.248 0.585 1.000 0.333 CB 1.282 7 residues pruned to eliminate duplicates Z: 6 3.283 1.530 -0.167 0.668 0.800 0.800 O 1.233 6 residues pruned to eliminate duplicates Z: 7 5.488 1.803 -0.033 0.435 1.000 0.833 CB 1.374 Z: 7 3.687 1.229 0.272 0.422 1.000 0.333 N 1.045 7 residues pruned to eliminate duplicates Z: 9 8.564 1.676 0.344 0.556 1.000 0.625 CB 1.273 7 residues pruned to eliminate duplicates Z: 7 5.894 1.373 0.676 0.429 1.000 0.500 N 1.126 5 residues pruned to eliminate duplicates Z: 6 4.607 1.450 0.378 0.293 1.000 0.400 N 1.300 6 residues pruned to eliminate duplicates Z: 10 9.977 1.611 0.594 0.567 1.000 0.778 N 1.214 10 residues pruned to eliminate duplicates Z: 6 4.825 1.563 0.696 0.321 0.800 0.400 O 1.239 5 residues pruned to eliminate duplicates Z: 6 13.184 2.012 0.439 0.841 1.000 0.800 CB 1.519 6 residues pruned to eliminate duplicates Z: 7 12.709 1.927 0.838 0.736 0.833 0.833 CB 1.422 7 residues pruned to eliminate duplicates Z: 8 8.666 1.636 0.606 0.702 0.857 0.714 N 1.210 8 residues pruned to eliminate duplicates Z: 8 10.519 1.922 0.533 0.639 0.857 0.714 CB 1.382 8 residues pruned to eliminate duplicates Z: 9 8.244 1.872 0.273 0.587 0.875 0.500 N 1.286 9 residues pruned to eliminate duplicates Z: 15 6.680 1.743 0.079 0.354 0.786 0.357 CB 1.415 12 residues pruned to eliminate duplicates Z: 7 9.119 1.854 0.129 0.809 1.000 0.833 N 1.359 7 residues pruned to eliminate duplicates Z: 8 7.656 1.873 0.016 0.627 1.000 0.714 N 1.349 8 residues pruned to eliminate duplicates Z: 10 7.752 1.862 -0.111 0.582 1.000 0.667 N 1.443 10 residues pruned to eliminate duplicates Z: 10 8.442 1.909 0.070 0.626 0.889 0.667 CB 1.376 10 residues pruned to eliminate duplicates Z: 11 9.237 1.879 0.036 0.590 1.000 0.600 CB 1.377 10 residues pruned to eliminate duplicates Z: 7 9.954 1.863 0.126 0.888 1.000 0.833 CB 1.396 7 residues pruned to eliminate duplicates Z: 7 9.011 1.720 0.392 0.671 1.000 0.333 O 1.312 Z: 8 8.435 1.666 0.230 0.784 1.000 0.857 O 1.211 14 residues pruned to eliminate duplicates Z: 8 8.279 1.661 0.226 0.805 1.000 0.714 O 1.178 8 residues pruned to eliminate duplicates Z: 7 8.439 1.727 0.366 0.527 1.000 0.500 N 1.423 7 residues pruned to eliminate duplicates Z: 7 7.198 1.782 0.552 0.650 0.667 0.500 N 1.385 7 residues pruned to eliminate duplicates Z: 9 4.592 1.651 0.151 0.505 0.625 0.125 O 1.360 9 residues pruned to eliminate duplicates Z: 11 5.366 1.478 0.421 0.531 0.900 0.400 CB 0.871 11 residues pruned to eliminate duplicates Z: 12 9.518 1.631 0.476 0.610 0.909 0.455 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 4.869 1.440 0.273 0.569 0.875 0.375 O 1.005 Z: 10 5.805 1.739 -0.015 0.744 1.000 0.667 CB 0.908 8 residues pruned to eliminate duplicates Z: 7 4.559 1.714 -0.008 0.622 0.833 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 3.452 1.713 -0.199 0.554 1.000 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 9 4.227 1.795 -0.012 0.543 0.875 0.625 CB 0.924 9 residues pruned to eliminate duplicates Z: 10 8.668 1.766 0.207 0.824 1.000 0.778 CB 1.024 9 residues pruned to eliminate duplicates Z: 7 4.451 1.877 0.013 0.744 1.000 0.833 CB 0.768 7 residues pruned to eliminate duplicates Z: 7 2.792 1.704 0.217 0.489 0.667 0.167 CB 0.834 7 residues pruned to eliminate duplicates Z: 18 8.961 1.740 0.203 0.591 1.000 0.529 CB 0.951 10 residues pruned to eliminate duplicates Z: 10 6.721 1.640 0.466 0.636 0.889 0.556 CB 0.923 10 residues pruned to eliminate duplicates Z: 9 10.737 1.837 0.418 0.837 1.000 0.750 CB 1.090 9 residues pruned to eliminate duplicates Z: 7 2.458 1.731 0.167 0.117 0.833 0.333 CB 0.965 Z: 6 3.345 1.740 0.061 0.377 0.800 0.800 O 1.155 13 residues pruned to eliminate duplicates Z: 7 5.438 1.754 0.169 0.524 0.833 0.833 O 1.268 7 residues pruned to eliminate duplicates Z: 15 8.994 1.863 0.534 0.337 0.786 0.500 N 1.279 14 residues pruned to eliminate duplicates Z: 6 2.887 1.528 0.489 0.323 0.800 0.400 N 0.862 6 residues pruned to eliminate duplicates Z: 21 9.852 1.769 0.513 0.243 0.800 0.400 CB 1.385 21 residues pruned to eliminate duplicates Z: 13 8.078 1.888 0.472 0.231 0.833 0.167 CB 1.378 13 residues pruned to eliminate duplicates Z: 16 8.304 1.854 0.445 0.232 0.867 0.267 CB 1.262 16 residues pruned to eliminate duplicates Z: 29 11.200 1.820 0.520 0.265 0.786 0.393 CB 1.273 29 residues pruned to eliminate duplicates Z: 13 8.053 1.848 0.329 0.272 0.917 0.500 CB 1.337 13 residues pruned to eliminate duplicates Z: 17 9.185 1.845 0.383 0.281 0.812 0.562 O 1.418 17 residues pruned to eliminate duplicates Z: 15 7.305 1.822 0.412 0.366 0.786 0.500 CB 1.115 15 residues pruned to eliminate duplicates Z: 9 7.575 1.837 0.425 0.621 0.750 0.375 CB 1.217 9 residues pruned to eliminate duplicates Z: 14 7.577 1.826 0.375 0.389 0.846 0.538 CB 1.112 14 residues pruned to eliminate duplicates Z: 23 11.017 1.864 0.288 0.420 0.864 0.682 CB 1.232 22 residues pruned to eliminate duplicates Z: 7 6.309 1.713 0.241 0.800 0.833 0.667 CB 1.118 7 residues pruned to eliminate duplicates Z: 24 12.299 1.835 0.474 0.381 0.826 0.435 CB 1.302 24 residues pruned to eliminate duplicates Z: 14 6.929 1.826 0.367 0.501 0.846 0.385 CB 0.909 14 residues pruned to eliminate duplicates Z: 23 11.328 1.773 0.561 0.411 0.818 0.409 CB 1.170 23 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 6 E: 11 F: 12 G: 6 H: 13 I: 13 J: 30 CC for partial structure against native data = 16.16 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.418, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 952 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.435 1.675 0.663 0.427 1.000 0.429 CB 1.087 B: 6 14.226 1.981 1.021 0.858 1.000 1.000 CB 1.170 C: 10 5.335 1.827 0.276 0.395 0.778 0.333 N 1.097 D: 6 16.229 2.035 0.757 0.856 1.000 1.000 CB 1.496 6 residues pruned to eliminate duplicates E: 9 5.095 1.710 -0.155 0.480 1.000 0.500 CB 1.272 F: 8 5.067 1.597 0.287 0.834 1.000 0.857 CB 0.699 G: 7 5.802 1.843 0.084 0.523 0.833 0.833 CB 1.391 7 residues pruned to eliminate duplicates H: 10 6.324 1.737 0.240 0.374 0.889 0.556 CB 1.261 10 residues pruned to eliminate duplicates I: 6 11.796 2.029 0.450 0.821 1.000 0.800 CB 1.357 6 residues pruned to eliminate duplicates J: 8 7.048 1.940 -0.016 0.551 1.000 0.571 CB 1.328 K: 6 6.833 1.994 -0.064 0.842 1.000 0.800 CB 1.220 6 residues pruned to eliminate duplicates L: 13 6.579 1.546 0.403 0.431 0.833 0.583 N 1.129 M: 21 7.581 1.803 0.225 0.242 0.850 0.400 CB 1.217 11 residues pruned to eliminate duplicates N: 12 7.855 1.735 0.420 0.371 0.909 0.455 CB 1.214 12 residues pruned to eliminate duplicates O: 9 7.726 1.805 -0.097 0.852 1.000 0.875 O 1.240 P: 8 5.800 1.700 0.104 0.382 1.000 0.429 CB 1.325 6 1.390 1.402 0.386 0.450 0.400 0.400 N 0.842 ? Q: 12 9.936 1.549 0.619 0.812 1.000 0.818 N 0.911 R: 6 3.605 1.435 0.826 0.294 0.800 0.400 N 0.968 S: 8 8.354 1.766 0.270 0.728 1.000 0.571 N 1.146 8 residues pruned to eliminate duplicates T: 8 4.486 1.672 0.465 0.190 0.857 0.429 N 1.171 U: 9 4.650 1.616 0.402 0.371 0.750 0.500 CB 1.111 V: 11 10.709 1.739 0.583 0.847 0.900 0.500 CB 1.014 10 residues pruned to eliminate duplicates W: 9 4.330 1.936 0.158 0.280 0.875 0.625 CB 1.001 9 residues pruned to eliminate duplicates X: 7 3.827 1.841 0.023 0.433 0.833 0.667 CB 1.067 Y: 17 7.154 1.606 0.472 0.397 0.812 0.625 CB 1.037 Z: 8 4.027 1.439 0.236 0.357 1.000 0.429 CB 0.999 Z: 6 2.855 1.286 0.444 0.294 1.000 0.600 CB 0.866 Z: 6 5.943 1.889 0.891 0.387 0.800 0.400 CB 1.048 8 residues pruned to eliminate duplicates Z: 11 8.246 1.602 0.422 0.575 1.000 0.700 N 1.065 10 residues pruned to eliminate duplicates Z: 14 6.327 1.713 0.356 0.310 0.846 0.538 O 1.102 14 residues pruned to eliminate duplicates 6 1.591 1.153 0.014 0.540 0.800 0.400 O 0.732 ? Z: 11 3.700 1.389 0.336 0.287 0.700 0.400 O 1.144 Z: 7 2.817 1.396 0.157 0.314 0.833 0.500 CB 1.050 Z: 6 2.931 1.684 0.291 0.249 0.600 0.000 N 1.341 Z: 11 5.509 1.784 0.264 0.472 0.800 0.500 CB 0.994 Z: 11 6.944 1.766 0.292 0.803 0.900 0.700 CB 0.821 Z: 8 4.594 1.372 0.243 0.682 0.857 0.714 N 1.005 Z: 9 8.085 1.670 0.185 0.849 1.000 0.875 CB 1.071 7 residues pruned to eliminate duplicates Z: 6 3.172 1.522 0.328 0.442 0.600 0.600 N 1.242 Z: 10 4.147 1.656 0.140 0.504 0.778 0.556 CB 0.938 10 residues pruned to eliminate duplicates Z: 8 2.456 1.593 0.395 0.213 0.571 0.143 O 1.025 Z: 6 2.892 1.626 0.263 0.100 0.800 0.600 CB 1.312 Z: 6 2.426 1.308 0.652 0.294 0.600 0.600 CB 1.055 Z: 6 2.175 1.309 0.277 0.468 0.800 0.600 CB 0.751 Using tripeptides from previous cycle as seeds Z: 6 3.827 1.767 0.024 0.802 0.800 0.200 CB 0.908 Z: 6 3.269 1.702 -0.141 0.617 1.000 0.400 CB 0.895 12 residues pruned to eliminate duplicates Z: 6 3.675 1.726 0.085 0.480 0.800 0.200 CB 1.120 6 residues pruned to eliminate duplicates Z: 7 6.993 1.757 0.485 0.771 1.000 0.333 CB 0.861 7 residues pruned to eliminate duplicates Z: 10 8.732 1.769 0.291 0.821 1.000 0.333 CB 0.964 10 residues pruned to eliminate duplicates Z: 9 9.117 1.764 0.437 0.717 1.000 0.500 CB 1.045 26 residues pruned to eliminate duplicates Z: 10 11.382 1.770 0.660 0.851 0.889 0.444 CB 1.075 11 residues pruned to eliminate duplicates Z: 11 11.195 1.738 0.396 0.827 1.000 0.700 CB 1.100 11 residues pruned to eliminate duplicates Z: 10 5.048 1.372 0.568 0.394 0.778 0.222 CB 1.125 10 residues pruned to eliminate duplicates Z: 8 7.341 1.768 0.475 0.505 0.857 0.429 N 1.235 Z: 6 4.269 1.617 0.491 0.381 0.800 0.400 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 8.082 1.822 0.859 0.451 0.800 0.600 N 1.402 8 residues pruned to eliminate duplicates Z: 6 6.785 1.651 0.489 0.551 1.000 0.400 N 1.174 5 residues pruned to eliminate duplicates Z: 9 10.196 1.713 0.491 0.570 0.875 0.750 N 1.508 9 residues pruned to eliminate duplicates Z: 10 9.823 1.679 0.486 0.502 0.889 0.556 N 1.472 10 residues pruned to eliminate duplicates Z: 11 13.596 1.707 0.903 0.561 1.000 0.600 N 1.247 13 residues pruned to eliminate duplicates Z: 6 5.405 1.490 0.607 0.322 1.000 0.800 N 1.228 6 residues pruned to eliminate duplicates Z: 11 10.404 1.675 0.481 0.657 1.000 0.800 N 1.146 11 residues pruned to eliminate duplicates Z: 8 10.179 1.717 0.735 0.558 1.000 1.000 N 1.221 8 residues pruned to eliminate duplicates Z: 8 10.690 1.946 0.455 0.553 1.000 0.571 CB 1.355 8 residues pruned to eliminate duplicates Z: 7 11.498 1.802 0.931 0.727 0.833 0.333 CB 1.320 7 residues pruned to eliminate duplicates Z: 7 12.815 2.020 0.654 0.702 0.833 0.667 N 1.563 7 residues pruned to eliminate duplicates Z: 13 7.875 1.816 0.634 0.337 0.750 0.333 CB 1.220 13 residues pruned to eliminate duplicates Z: 8 6.371 1.823 0.460 0.599 0.714 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 8 6.083 1.845 -0.234 0.635 1.000 0.286 N 1.435 8 residues pruned to eliminate duplicates Z: 8 4.864 1.920 -0.166 0.553 0.857 0.714 N 1.272 8 residues pruned to eliminate duplicates Z: 6 3.174 1.593 0.326 0.281 0.800 0.600 N 1.075 6 residues pruned to eliminate duplicates Z: 10 8.228 1.918 -0.141 0.609 1.000 0.556 N 1.500 10 residues pruned to eliminate duplicates Z: 9 8.298 1.815 -0.050 0.769 1.000 0.750 CB 1.341 9 residues pruned to eliminate duplicates Z: 13 6.216 1.695 -0.117 0.502 0.917 0.500 CB 1.305 7 residues pruned to eliminate duplicates Z: 9 8.667 1.835 -0.116 0.791 1.000 0.625 N 1.464 9 residues pruned to eliminate duplicates Z: 9 7.428 1.937 -0.161 0.652 1.000 0.750 N 1.402 9 residues pruned to eliminate duplicates Z: 11 6.254 1.843 -0.001 0.450 0.800 0.400 N 1.413 11 residues pruned to eliminate duplicates Z: 8 6.853 1.932 -0.089 0.511 1.000 0.429 N 1.456 8 residues pruned to eliminate duplicates Z: 7 5.319 1.875 0.096 0.373 0.833 0.667 CB 1.452 7 residues pruned to eliminate duplicates Z: 6 5.173 1.849 0.064 0.428 0.800 0.600 O 1.583 6 residues pruned to eliminate duplicates Z: 7 6.726 1.890 -0.037 0.545 1.000 0.833 N 1.445 7 residues pruned to eliminate duplicates Z: 10 7.326 1.693 0.231 0.447 0.889 0.444 N 1.392 12 residues pruned to eliminate duplicates Z: 9 9.572 1.717 0.354 0.803 0.875 0.500 O 1.277 10 residues pruned to eliminate duplicates Z: 9 12.713 1.773 0.442 0.815 1.000 0.625 N 1.337 10 residues pruned to eliminate duplicates Z: 10 11.364 1.778 0.173 0.805 1.000 0.556 CB 1.391 10 residues pruned to eliminate duplicates Z: 9 8.560 1.809 0.219 0.651 0.875 0.375 N 1.363 9 residues pruned to eliminate duplicates Z: 9 8.670 1.756 0.220 0.766 0.875 0.625 CB 1.291 9 residues pruned to eliminate duplicates Z: 15 8.083 1.636 0.375 0.495 0.857 0.429 CB 1.127 11 residues pruned to eliminate duplicates Z: 6 3.689 1.569 0.285 0.310 0.800 0.600 N 1.262 6 residues pruned to eliminate duplicates Z: 7 9.087 1.685 0.481 0.494 1.000 0.833 N 1.495 7 residues pruned to eliminate duplicates Z: 9 5.505 1.469 0.472 0.383 0.875 0.375 O 1.165 9 residues pruned to eliminate duplicates Z: 15 8.873 1.909 0.358 0.257 0.929 0.357 CB 1.301 15 residues pruned to eliminate duplicates Z: 16 4.738 1.777 0.405 0.127 0.600 0.267 N 1.303 16 residues pruned to eliminate duplicates Z: 19 7.148 1.828 0.225 0.176 0.833 0.389 CB 1.336 19 residues pruned to eliminate duplicates Z: 16 5.586 1.843 0.208 0.172 0.733 0.467 CB 1.315 16 residues pruned to eliminate duplicates Z: 23 9.592 1.845 0.343 0.313 0.818 0.364 CB 1.241 20 residues pruned to eliminate duplicates Z: 10 8.835 1.690 0.274 0.648 1.000 0.889 CB 1.192 8 residues pruned to eliminate duplicates Z: 9 8.977 1.763 0.307 0.641 1.000 0.750 CB 1.208 9 residues pruned to eliminate duplicates Z: 29 12.563 1.872 0.316 0.418 0.857 0.500 CB 1.225 31 residues pruned to eliminate duplicates Z: 6 8.109 1.801 0.415 0.863 1.000 1.000 CB 1.044 6 residues pruned to eliminate duplicates Z: 23 11.303 1.859 0.450 0.347 0.818 0.545 CB 1.291 23 residues pruned to eliminate duplicates Z: 13 8.032 1.926 0.314 0.440 0.833 0.417 CB 1.169 13 residues pruned to eliminate duplicates Z: 23 11.478 1.885 0.419 0.398 0.864 0.636 CB 1.180 23 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 18 D: 6 E: 13 F: 8 G: 11 H: 13 I: 29 CC for partial structure against native data = 16.87 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.434, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 948 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 5.123 1.774 0.264 0.291 0.692 0.538 CB 1.157 B: 6 8.922 2.022 0.353 0.769 1.000 0.800 CB 1.150 C: 21 7.728 1.769 0.369 0.215 0.700 0.250 CB 1.426 10 residues pruned to eliminate duplicates D: 6 11.193 1.937 0.431 0.869 1.000 1.000 CB 1.320 6 residues pruned to eliminate duplicates E: 6 5.376 1.568 0.524 0.547 0.800 0.600 O 1.201 6 residues pruned to eliminate duplicates F: 8 5.717 1.787 0.296 0.627 0.714 0.429 CB 1.159 G: 7 4.795 1.780 0.520 0.287 0.667 0.500 CB 1.379 H: 11 5.785 1.723 0.044 0.371 0.900 0.500 N 1.298 I: 10 4.899 1.535 0.687 0.326 0.667 0.556 N 1.146 7 residues pruned to eliminate duplicates J: 8 3.909 1.449 0.586 0.337 0.714 0.286 CB 1.075 K: 8 8.103 1.790 0.329 0.501 0.857 0.571 CB 1.500 8 residues pruned to eliminate duplicates L: 7 3.154 1.777 -0.146 0.425 0.667 0.500 CB 1.376 7 residues pruned to eliminate duplicates M: 6 5.869 1.923 0.135 0.541 0.800 0.400 CB 1.444 N: 11 4.704 1.592 0.673 0.215 0.900 0.600 CB 0.868 O: 11 4.332 1.712 0.241 0.316 0.700 0.200 CB 1.129 11 residues pruned to eliminate duplicates P: 6 4.231 1.934 0.109 0.303 0.800 0.400 O 1.374 6 0.866 1.648 0.153 0.827 1.000 0.600 CB 0.154 ? Q: 6 6.740 1.889 0.169 0.761 1.000 1.000 CB 1.083 6 1.539 1.584 -0.165 0.296 0.600 0.600 CB 1.090 ? R: 9 6.635 1.551 0.069 0.873 1.000 0.875 CB 1.030 S: 11 9.256 1.680 0.150 0.858 0.900 0.600 CB 1.239 T: 7 3.246 1.409 0.116 0.444 0.833 0.500 N 1.071 U: 7 4.734 1.679 0.710 0.353 0.833 0.333 CB 0.947 7 residues pruned to eliminate duplicates V: 6 3.297 1.727 0.061 0.865 1.000 0.800 CB 0.589 W: 7 4.389 1.724 0.001 0.601 0.833 0.667 CB 1.131 7 residues pruned to eliminate duplicates X: 13 10.637 1.603 0.575 0.706 0.833 0.333 CB 1.210 11 residues pruned to eliminate duplicates Y: 9 2.539 1.745 0.263 0.245 0.625 0.500 CB 0.875 9 residues pruned to eliminate duplicates Z: 11 7.468 1.593 0.152 0.751 0.900 0.800 N 1.142 8 residues pruned to eliminate duplicates 6 1.472 1.523 0.152 0.362 0.600 0.400 CB 0.726 ? Z: 10 5.360 1.833 0.583 0.756 0.778 0.667 CB 0.630 Z: 6 5.590 1.919 0.194 0.570 0.800 0.600 CB 1.274 6 residues pruned to eliminate duplicates 6 1.711 1.245 -0.049 0.441 1.000 0.400 CB 0.687 ? Z: 6 6.230 1.686 0.530 0.530 1.000 0.600 N 1.049 Z: 7 2.812 1.654 0.192 0.369 0.833 0.333 CB 0.804 Z: 6 3.653 1.214 1.165 0.316 1.000 0.400 N 0.762 Z: 10 4.701 1.681 0.255 0.411 0.667 0.222 N 1.224 Z: 8 4.126 1.276 0.514 0.540 0.857 0.571 N 0.906 Z: 6 7.014 1.761 0.543 0.847 1.000 1.000 CB 0.857 Z: 21 8.318 1.767 0.519 0.207 0.700 0.200 O 1.401 27 residues pruned to eliminate duplicates Z: 8 3.805 1.566 0.371 0.450 0.714 0.571 CB 0.987 Z: 14 5.094 1.616 0.133 0.343 0.923 0.385 CB 0.992 7 residues pruned to eliminate duplicates Z: 8 2.564 1.116 0.942 0.267 0.714 0.286 CB 0.817 Z: 6 3.404 1.585 0.612 0.363 0.800 0.600 CB 0.863 Using tripeptides from previous cycle as seeds Z: 6 2.441 1.625 0.179 0.257 0.600 0.600 O 1.255 Z: 6 14.484 2.098 0.429 0.853 1.000 1.000 CB 1.597 Z: 6 13.611 2.088 0.567 0.649 1.000 0.800 CB 1.619 6 residues pruned to eliminate duplicates Z: 9 6.941 1.965 0.567 0.437 0.625 0.625 CB 1.361 Z: 7 12.385 2.098 0.450 0.573 1.000 0.833 CB 1.548 9 residues pruned to eliminate duplicates Z: 7 11.606 2.102 0.593 0.575 0.833 0.667 CB 1.580 7 residues pruned to eliminate duplicates Z: 14 9.047 1.908 0.310 0.508 0.846 0.538 CB 1.178 27 residues pruned to eliminate duplicates Z: 13 6.942 1.637 0.005 0.766 1.000 0.667 CB 0.962 13 residues pruned to eliminate duplicates Z: 16 8.860 1.812 0.281 0.471 0.800 0.600 CB 1.269 16 residues pruned to eliminate duplicates Z: 7 2.772 1.699 0.170 0.750 0.833 0.500 CB 0.547 7 residues pruned to eliminate duplicates Z: 13 9.966 1.923 0.366 0.506 0.917 0.750 CB 1.188 13 residues pruned to eliminate duplicates Z: 11 7.997 1.685 0.302 0.740 0.800 0.400 CB 1.161 11 residues pruned to eliminate duplicates Z: 11 8.141 1.704 0.558 0.589 0.800 0.200 CB 1.113 11 residues pruned to eliminate duplicates Z: 10 8.961 1.796 0.474 0.777 0.889 0.444 CB 0.994 10 residues pruned to eliminate duplicates Z: 12 9.440 1.648 0.460 0.779 0.909 0.364 CB 1.018 12 residues pruned to eliminate duplicates Z: 6 5.606 1.526 0.898 0.822 0.800 0.800 N 0.818 6 residues pruned to eliminate duplicates Z: 9 3.356 1.491 0.796 0.306 0.500 0.250 CB 1.099 9 residues pruned to eliminate duplicates Z: 6 9.458 2.006 0.932 0.284 0.800 0.600 CB 1.741 7 residues pruned to eliminate duplicates Z: 8 7.097 1.588 0.706 0.463 0.857 0.571 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 4.612 1.562 0.784 0.321 0.833 0.833 N 0.988 7 residues pruned to eliminate duplicates Z: 7 4.717 1.553 0.893 0.374 0.667 0.333 O 1.124 7 residues pruned to eliminate duplicates Z: 10 3.819 1.576 0.021 0.391 0.778 0.556 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 6.089 1.672 0.323 0.609 1.000 0.600 N 1.110 6 residues pruned to eliminate duplicates Z: 7 4.232 1.449 0.237 0.684 1.000 0.500 N 0.814 7 residues pruned to eliminate duplicates Z: 13 10.012 1.653 0.559 0.478 0.917 0.417 N 1.251 8 residues pruned to eliminate duplicates Z: 6 9.276 1.810 0.696 0.441 1.000 1.000 N 1.436 10 residues pruned to eliminate duplicates Z: 7 5.851 1.469 0.346 0.444 1.000 0.667 N 1.280 7 residues pruned to eliminate duplicates Z: 13 10.705 1.672 0.576 0.538 0.917 0.583 N 1.232 9 residues pruned to eliminate duplicates Z: 6 5.457 1.607 0.492 0.427 0.800 0.200 CB 1.373 5 residues pruned to eliminate duplicates Z: 7 3.949 1.425 0.685 0.371 0.667 0.500 CA 1.157 6 residues pruned to eliminate duplicates Z: 8 10.652 1.852 0.229 0.755 1.000 0.857 CB 1.409 15 residues pruned to eliminate duplicates Z: 8 10.973 1.826 0.263 0.794 1.000 1.000 N 1.390 8 residues pruned to eliminate duplicates Z: 9 10.104 1.705 0.261 0.861 1.000 0.750 CB 1.221 9 residues pruned to eliminate duplicates Z: 11 8.091 1.832 0.160 0.542 0.900 0.600 CB 1.284 12 residues pruned to eliminate duplicates Z: 7 8.449 1.830 0.089 0.779 1.000 0.833 N 1.353 7 residues pruned to eliminate duplicates Z: 8 6.975 1.905 -0.011 0.525 1.000 0.714 N 1.365 8 residues pruned to eliminate duplicates Z: 10 8.343 1.920 0.025 0.611 0.889 0.667 N 1.431 10 residues pruned to eliminate duplicates Z: 13 7.024 1.860 -0.074 0.501 0.833 0.417 CB 1.412 13 residues pruned to eliminate duplicates Z: 11 8.197 1.831 0.204 0.559 0.800 0.600 N 1.387 11 residues pruned to eliminate duplicates Z: 9 6.358 1.804 0.126 0.491 1.000 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 9 10.330 1.756 0.321 0.707 1.000 0.250 N 1.305 13 residues pruned to eliminate duplicates Z: 9 9.072 1.785 0.195 0.806 0.875 0.375 N 1.316 9 residues pruned to eliminate duplicates Z: 11 8.269 1.647 0.338 0.706 0.800 0.600 N 1.230 11 residues pruned to eliminate duplicates Z: 10 7.136 1.732 0.320 0.462 0.889 0.444 CB 1.216 10 residues pruned to eliminate duplicates Z: 9 10.173 1.734 0.299 0.753 1.000 0.750 CB 1.274 9 residues pruned to eliminate duplicates Z: 10 7.458 1.712 0.139 0.719 0.889 0.556 CB 1.176 10 residues pruned to eliminate duplicates Z: 12 6.341 1.609 0.653 0.460 0.727 0.273 N 1.029 12 residues pruned to eliminate duplicates Z: 13 8.050 1.737 0.538 0.488 0.667 0.333 CB 1.321 13 residues pruned to eliminate duplicates Z: 7 6.348 1.788 0.615 0.445 0.667 0.500 CA 1.425 9 residues pruned to eliminate duplicates Z: 7 5.135 1.296 0.825 0.503 1.000 0.833 N 0.884 7 residues pruned to eliminate duplicates Z: 6 5.398 1.988 0.394 0.358 0.800 0.400 CB 1.269 6 residues pruned to eliminate duplicates Z: 6 3.955 1.871 0.443 0.327 0.600 0.400 CB 1.321 6 residues pruned to eliminate duplicates Z: 27 10.385 1.815 0.335 0.403 0.769 0.462 CB 1.209 38 residues pruned to eliminate duplicates Z: 6 3.241 1.448 0.615 0.407 1.000 0.800 O 0.684 6 residues pruned to eliminate duplicates Z: 15 6.085 1.916 0.488 0.174 0.571 0.286 O 1.481 15 residues pruned to eliminate duplicates Z: 13 5.286 1.906 0.211 0.246 0.750 0.250 CB 1.181 13 residues pruned to eliminate duplicates Z: 11 4.522 1.910 0.463 0.274 0.600 0.300 CB 1.102 11 residues pruned to eliminate duplicates Z: 16 7.089 1.865 0.263 0.278 0.800 0.400 CB 1.248 16 residues pruned to eliminate duplicates Z: 20 8.973 1.907 0.225 0.350 0.789 0.421 CB 1.313 20 residues pruned to eliminate duplicates Z: 16 6.586 1.889 0.206 0.393 0.733 0.400 CB 1.140 16 residues pruned to eliminate duplicates Z: 22 6.659 1.800 0.241 0.245 0.714 0.381 CB 1.222 22 residues pruned to eliminate duplicates Z: 13 6.018 1.813 0.345 0.224 0.750 0.333 CB 1.313 13 residues pruned to eliminate duplicates Z: 12 6.358 1.878 0.242 0.281 0.727 0.273 N 1.448 12 residues pruned to eliminate duplicates Z: 23 8.156 1.894 0.329 0.184 0.727 0.318 CB 1.390 23 residues pruned to eliminate duplicates Z: 14 6.411 1.775 0.393 0.193 0.769 0.462 N 1.350 14 residues pruned to eliminate duplicates Z: 16 7.988 1.833 0.354 0.417 0.800 0.467 CB 1.132 16 residues pruned to eliminate duplicates Z: 12 5.167 1.858 0.344 0.282 0.636 0.455 CB 1.253 12 residues pruned to eliminate duplicates Z: 14 7.667 1.871 0.261 0.433 0.846 0.538 CB 1.142 14 residues pruned to eliminate duplicates Z: 18 8.989 1.840 0.433 0.332 0.882 0.353 CB 1.126 18 residues pruned to eliminate duplicates Z: 22 11.804 1.888 0.352 0.390 0.952 0.381 CB 1.191 23 residues pruned to eliminate duplicates Z: 8 9.325 1.736 0.379 0.869 1.000 0.571 CB 1.075 7 residues pruned to eliminate duplicates Z: 6 6.711 1.830 0.607 0.882 1.000 1.000 CB 0.738 6 residues pruned to eliminate duplicates Z: 6 2.456 1.602 0.268 0.254 0.800 0.200 CB 0.896 6 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 19 D: 8 E: 14 F: 7 G: 9 H: 9 I: 29 CC for partial structure against native data = 16.66 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.434, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 962 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 194 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.115 1.793 0.666 0.249 0.667 0.667 N 1.400 B: 6 9.834 2.014 -0.053 0.868 1.000 0.800 CB 1.686 C: 10 12.352 1.750 0.437 0.738 1.000 0.556 N 1.323 D: 8 8.609 1.831 0.273 0.625 0.857 0.571 N 1.448 8 residues pruned to eliminate duplicates E: 6 2.663 1.764 0.717 0.100 0.600 0.200 CB 1.092 F: 6 6.143 1.958 -0.073 0.748 1.000 0.800 CB 1.213 G: 6 3.364 1.883 -0.042 0.561 0.600 0.600 CB 1.310 H: 10 5.901 1.840 0.101 0.628 0.889 0.556 CB 0.968 I: 8 8.124 1.808 0.064 0.867 1.000 0.857 CB 1.168 6 residues pruned to eliminate duplicates J: 12 4.070 1.661 0.018 0.202 0.818 0.273 N 1.264 4 residues pruned to eliminate duplicates K: 10 9.430 1.534 0.440 0.891 1.000 0.667 N 1.023 10 residues pruned to eliminate duplicates L: 9 7.059 1.647 0.259 0.860 0.750 0.750 CB 1.180 9 residues pruned to eliminate duplicates M: 11 7.662 1.783 0.365 0.737 0.800 0.700 CB 1.007 5 residues pruned to eliminate duplicates N: 6 7.797 1.977 -0.008 0.826 1.000 0.600 CB 1.341 O: 8 3.326 1.630 0.318 0.603 0.714 0.286 CB 0.743 P: 11 4.404 1.658 0.599 0.332 0.600 0.400 CB 1.052 Q: 8 5.547 1.670 0.425 0.545 0.714 0.429 N 1.181 8 residues pruned to eliminate duplicates R: 15 7.263 1.764 0.507 0.349 0.714 0.429 CB 1.204 S: 11 6.926 1.696 0.156 0.751 0.800 0.800 CB 1.117 11 residues pruned to eliminate duplicates T: 12 7.773 1.739 0.327 0.755 0.909 0.545 CB 0.890 U: 17 4.983 1.709 0.143 0.490 0.812 0.500 CB 0.793 17 residues pruned to eliminate duplicates V: 12 7.579 1.804 0.726 0.303 0.727 0.455 CB 1.256 13 residues pruned to eliminate duplicates W: 10 7.431 1.486 0.422 0.658 1.000 0.778 CB 1.013 10 residues pruned to eliminate duplicates X: 9 6.355 1.645 0.383 0.605 0.875 0.875 CB 1.021 9 residues pruned to eliminate duplicates Y: 12 9.721 1.623 0.354 0.700 1.000 0.545 CB 1.111 12 residues pruned to eliminate duplicates Z: 7 8.084 1.794 0.403 0.852 1.000 0.833 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 3.065 1.532 0.271 0.671 0.857 0.429 CB 0.593 6 residues pruned to eliminate duplicates Z: 7 3.373 1.604 0.046 0.529 0.833 0.500 CB 0.957 Z: 8 3.980 1.649 0.540 0.409 0.571 0.571 N 1.141 8 residues pruned to eliminate duplicates Z: 12 10.542 1.733 0.648 0.784 0.909 0.727 CB 0.954 11 residues pruned to eliminate duplicates Z: 14 4.040 1.600 0.239 0.257 0.615 0.385 CB 1.213 Z: 9 3.334 1.609 0.084 0.277 0.750 0.625 N 1.159 Z: 11 6.286 1.742 0.313 0.856 1.000 0.800 CB 0.641 11 residues pruned to eliminate duplicates Z: 12 3.728 1.773 -0.128 0.276 0.727 0.182 CB 1.288 12 residues pruned to eliminate duplicates Z: 9 6.064 1.905 0.014 0.418 0.875 0.500 CB 1.382 Z: 6 5.533 1.724 0.385 0.447 0.800 0.600 N 1.368 8 residues pruned to eliminate duplicates Z: 7 8.148 1.792 0.426 0.840 0.833 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 9 7.526 1.699 0.412 0.807 0.750 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 7 5.117 1.610 0.421 0.513 0.833 0.333 N 1.082 7 residues pruned to eliminate duplicates Z: 9 4.292 1.602 0.127 0.433 1.000 0.500 CB 0.900 11 residues pruned to eliminate duplicates Z: 6 2.648 1.586 0.604 0.783 1.000 0.800 CB 0.363 Z: 13 7.004 1.696 0.678 0.519 0.833 0.667 CB 0.837 11 residues pruned to eliminate duplicates Z: 7 3.058 1.495 0.375 0.260 0.833 0.333 O 0.959 Z: 10 8.623 1.727 0.300 0.731 0.778 0.444 N 1.336 10 residues pruned to eliminate duplicates 7 1.829 1.214 0.622 0.280 0.667 0.500 CB 0.729 ? 7 1.101 1.477 0.300 0.336 0.500 0.167 CB 0.560 ? Z: 6 2.968 1.643 0.252 0.268 1.000 0.600 N 0.840 Z: 9 4.340 1.744 0.447 0.317 0.625 0.375 N 1.191 Z: 10 5.327 1.595 0.392 0.355 0.778 0.444 CB 1.202 Z: 6 2.320 1.378 0.568 0.212 0.800 0.200 N 0.843 Z: 6 6.794 1.620 0.509 0.635 1.000 0.400 N 1.095 Z: 7 5.392 1.383 0.609 0.730 1.000 0.667 CB 0.804 7 residues pruned to eliminate duplicates Z: 6 3.838 1.415 0.624 0.292 0.800 0.400 CB 1.179 Using tripeptides from previous cycle as seeds Z: 8 3.158 1.714 -0.082 0.302 0.714 0.286 CB 1.324 8 residues pruned to eliminate duplicates Z: 9 4.556 1.773 0.055 0.192 0.875 0.375 CB 1.422 9 residues pruned to eliminate duplicates Z: 13 7.190 1.749 0.136 0.291 0.917 0.500 CB 1.439 14 residues pruned to eliminate duplicates Z: 12 5.837 1.763 0.082 0.307 0.818 0.273 CB 1.398 12 residues pruned to eliminate duplicates Z: 10 7.138 1.831 -0.094 0.576 0.889 0.556 CB 1.500 8 residues pruned to eliminate duplicates Z: 14 5.504 1.778 -0.062 0.318 0.769 0.308 CB 1.455 14 residues pruned to eliminate duplicates Z: 13 5.177 1.783 -0.085 0.372 0.750 0.500 CB 1.400 13 residues pruned to eliminate duplicates Z: 13 7.537 1.753 0.053 0.388 0.917 0.417 N 1.449 13 residues pruned to eliminate duplicates Z: 12 4.938 1.740 -0.068 0.341 0.727 0.455 CB 1.501 12 residues pruned to eliminate duplicates Z: 6 2.909 1.590 0.076 0.263 0.800 0.400 CB 1.245 5 residues pruned to eliminate duplicates Z: 6 15.161 2.112 0.547 0.860 1.000 0.800 CB 1.526 Z: 10 7.205 1.831 0.336 0.442 0.778 0.667 CB 1.340 22 residues pruned to eliminate duplicates Z: 7 10.040 1.831 0.399 0.738 1.000 0.833 CB 1.292 7 residues pruned to eliminate duplicates Z: 10 8.637 1.887 0.366 0.471 1.000 0.667 CB 1.151 14 residues pruned to eliminate duplicates Z: 8 10.971 1.988 0.369 0.526 1.000 0.714 CB 1.485 8 residues pruned to eliminate duplicates Z: 14 10.050 1.996 0.176 0.422 1.000 0.462 CB 1.289 14 residues pruned to eliminate duplicates Z: 15 8.858 1.842 0.284 0.525 1.000 0.357 CB 0.976 15 residues pruned to eliminate duplicates Z: 16 8.662 1.834 0.619 0.415 0.800 0.400 CB 1.029 16 residues pruned to eliminate duplicates Z: 7 4.020 1.773 0.259 0.521 0.833 0.333 CB 0.864 7 residues pruned to eliminate duplicates Z: 14 8.747 1.939 0.388 0.454 0.846 0.385 CB 1.116 14 residues pruned to eliminate duplicates Z: 10 6.101 1.791 0.251 0.404 0.889 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 11 4.672 1.658 0.133 0.555 0.800 0.300 CB 0.932 11 residues pruned to eliminate duplicates Z: 25 10.091 1.646 0.534 0.411 0.833 0.458 CB 1.074 25 residues pruned to eliminate duplicates Z: 11 9.533 1.736 0.468 0.799 0.900 0.300 CB 1.012 11 residues pruned to eliminate duplicates Z: 13 7.520 1.690 0.442 0.659 0.750 0.583 CB 1.024 13 residues pruned to eliminate duplicates Z: 13 13.005 1.669 0.560 0.765 0.917 0.583 CB 1.244 13 residues pruned to eliminate duplicates Z: 6 8.558 1.579 0.566 0.773 1.000 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 4.885 1.458 0.805 0.578 0.800 0.800 N 0.963 Z: 8 7.418 1.732 0.512 0.535 0.857 0.714 CB 1.207 6 residues pruned to eliminate duplicates Z: 9 6.658 1.577 0.580 0.524 0.875 0.375 CB 1.055 9 residues pruned to eliminate duplicates Z: 7 4.944 1.803 0.694 0.262 0.667 0.167 CB 1.300 7 residues pruned to eliminate duplicates Z: 6 4.604 1.768 0.279 0.416 0.800 0.000 CB 1.243 6 residues pruned to eliminate duplicates Z: 8 4.724 1.650 0.412 0.386 0.714 0.429 CB 1.211 8 residues pruned to eliminate duplicates Z: 9 7.032 1.777 0.578 0.489 0.750 0.625 N 1.196 6 residues pruned to eliminate duplicates Z: 6 6.602 1.642 0.225 0.767 1.000 1.000 N 1.159 6 residues pruned to eliminate duplicates Z: 11 11.155 1.768 0.495 0.576 1.000 0.700 N 1.240 8 residues pruned to eliminate duplicates Z: 6 4.209 1.608 0.560 0.475 1.000 1.000 N 0.770 6 residues pruned to eliminate duplicates Z: 14 11.593 1.741 0.489 0.466 0.923 0.538 N 1.391 12 residues pruned to eliminate duplicates Z: 7 6.265 1.522 0.230 0.490 1.000 0.833 O 1.380 8 residues pruned to eliminate duplicates Z: 6 3.326 1.432 0.525 0.319 0.800 0.200 CB 1.039 Z: 8 5.801 1.744 0.245 0.561 0.857 0.714 CB 1.110 21 residues pruned to eliminate duplicates Z: 9 7.727 1.814 0.229 0.665 0.750 0.750 N 1.403 Z: 7 7.058 1.929 0.075 0.710 0.833 0.833 CB 1.379 8 residues pruned to eliminate duplicates Z: 7 6.006 1.882 0.036 0.724 0.833 0.500 CB 1.233 7 residues pruned to eliminate duplicates Z: 12 7.897 1.838 0.074 0.506 0.909 0.545 CB 1.318 11 residues pruned to eliminate duplicates Z: 7 9.809 1.896 0.193 0.781 1.000 1.000 CB 1.382 7 residues pruned to eliminate duplicates Z: 7 9.866 1.884 0.207 0.814 1.000 1.000 CB 1.349 7 residues pruned to eliminate duplicates Z: 7 8.313 1.863 0.077 0.796 1.000 0.833 CB 1.305 7 residues pruned to eliminate duplicates Z: 9 6.458 1.741 0.160 0.500 0.875 0.375 O 1.292 9 residues pruned to eliminate duplicates Z: 11 7.226 1.712 0.259 0.591 0.800 0.600 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 5.734 1.699 0.217 0.483 0.700 0.200 CB 1.275 11 residues pruned to eliminate duplicates Z: 8 11.086 1.877 0.271 0.762 1.000 0.429 CB 1.392 8 residues pruned to eliminate duplicates Z: 9 9.555 1.832 0.270 0.715 0.875 0.250 N 1.366 9 residues pruned to eliminate duplicates Z: 12 8.785 1.677 0.406 0.653 0.818 0.364 N 1.190 12 residues pruned to eliminate duplicates Z: 15 7.608 1.915 0.191 0.292 0.786 0.429 CB 1.433 17 residues pruned to eliminate duplicates Z: 6 7.042 1.896 0.588 0.410 0.800 0.600 N 1.437 6 residues pruned to eliminate duplicates Z: 15 6.181 1.854 0.284 0.260 0.714 0.500 CB 1.278 14 residues pruned to eliminate duplicates Z: 6 4.229 1.420 0.812 0.362 1.000 0.800 N 0.853 6 residues pruned to eliminate duplicates Z: 8 5.782 1.922 0.180 0.255 0.857 0.286 N 1.488 8 residues pruned to eliminate duplicates Z: 21 8.716 1.816 0.321 0.247 0.750 0.350 CB 1.449 33 residues pruned to eliminate duplicates Z: 6 4.414 1.570 0.505 0.297 1.000 0.600 CB 1.049 6 residues pruned to eliminate duplicates Z: 8 6.974 1.965 0.466 0.348 0.714 0.286 O 1.510 8 residues pruned to eliminate duplicates Z: 10 7.111 1.974 0.567 0.343 0.556 0.333 O 1.636 10 residues pruned to eliminate duplicates Z: 15 8.363 1.870 0.358 0.262 0.786 0.429 CB 1.470 15 residues pruned to eliminate duplicates Z: 7 2.158 1.763 0.228 0.433 0.500 0.167 CB 0.872 7 residues pruned to eliminate duplicates Z: 19 8.306 1.863 0.200 0.385 0.722 0.444 O 1.370 19 residues pruned to eliminate duplicates Z: 11 7.476 1.832 0.154 0.425 0.900 0.500 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 6.875 1.846 0.129 0.435 0.909 0.364 CB 1.170 12 residues pruned to eliminate duplicates Z: 26 10.389 1.818 0.320 0.354 0.760 0.280 CB 1.333 26 residues pruned to eliminate duplicates Z: 11 6.490 1.811 0.272 0.426 0.800 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 7 4.111 1.851 0.286 0.336 0.667 0.500 N 1.266 7 residues pruned to eliminate duplicates Z: 13 9.214 1.836 0.384 0.465 0.917 0.500 CB 1.184 11 residues pruned to eliminate duplicates Z: 7 11.188 1.881 0.484 0.847 1.000 0.667 CB 1.215 6 residues pruned to eliminate duplicates Z: 7 8.927 1.865 0.441 0.881 0.833 0.833 CB 1.179 7 residues pruned to eliminate duplicates Z: 11 8.833 1.787 0.527 0.535 1.000 0.600 CB 0.989 11 residues pruned to eliminate duplicates Z: 11 8.088 1.725 0.351 0.532 0.900 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 9 3.289 1.320 0.581 0.246 0.875 0.250 CB 0.853 6 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 10 B: 15 C: 8 D: 19 E: 8 F: 13 G: 8 H: 9 I: 30 CC for partial structure against native data = 17.45 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.425, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.499, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 963 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.389 1.507 0.280 0.517 0.800 0.800 CB 1.252 B: 9 2.489 1.555 0.163 0.417 0.625 0.500 CB 0.849 C: 11 8.341 1.699 0.143 0.857 1.000 0.800 CB 1.001 D: 7 7.732 1.806 0.099 0.679 1.000 0.500 CB 1.349 E: 6 7.233 1.927 0.001 0.574 1.000 0.600 N 1.561 6 residues pruned to eliminate duplicates F: 10 7.077 1.659 0.416 0.534 0.889 0.556 N 1.093 G: 7 4.752 1.703 0.987 0.372 0.667 0.667 CB 0.986 H: 10 6.180 1.748 0.124 0.526 0.778 0.333 CB 1.313 I: 6 2.715 1.868 -0.424 0.593 1.000 0.600 CB 1.032 3 residues pruned to eliminate duplicates J: 12 6.597 1.706 0.422 0.799 1.000 0.727 CB 0.631 K: 7 3.581 1.652 0.794 0.246 0.500 0.500 O 1.322 5 residues pruned to eliminate duplicates L: 10 4.614 1.791 0.187 0.343 0.667 0.556 CB 1.287 M: 9 10.492 1.730 0.522 0.794 1.000 0.625 CB 1.089 9 residues pruned to eliminate duplicates N: 6 4.111 1.621 -0.058 0.814 1.000 0.800 O 0.916 6 residues pruned to eliminate duplicates O: 12 5.652 1.877 0.127 0.306 0.636 0.455 CB 1.570 10 residues pruned to eliminate duplicates P: 6 6.044 1.500 0.640 0.553 0.800 0.400 N 1.305 Q: 7 4.750 1.738 0.444 0.402 0.667 0.500 CB 1.284 7 residues pruned to eliminate duplicates R: 11 10.067 1.736 0.400 0.825 0.900 0.400 CB 1.099 11 residues pruned to eliminate duplicates S: 12 6.828 1.889 0.138 0.315 0.818 0.545 CB 1.435 T: 10 5.282 1.488 0.495 0.745 0.778 0.556 CB 0.817 10 residues pruned to eliminate duplicates U: 6 5.002 1.843 -0.091 0.687 0.800 0.800 O 1.406 V: 10 6.477 1.624 0.012 0.841 0.889 0.778 CB 1.102 W: 6 3.887 1.500 1.150 0.387 0.600 0.400 CB 1.013 X: 10 6.041 1.632 0.299 0.779 0.889 0.778 CB 0.835 10 residues pruned to eliminate duplicates Y: 16 6.830 1.739 0.231 0.304 0.733 0.533 CB 1.397 21 residues pruned to eliminate duplicates Z: 14 5.190 1.803 0.120 0.317 0.615 0.462 CB 1.418 14 residues pruned to eliminate duplicates Z: 6 3.911 1.540 0.418 0.419 1.000 0.600 CB 0.872 Z: 6 4.705 1.600 -0.039 0.796 1.000 0.400 O 1.057 6 residues pruned to eliminate duplicates Z: 7 6.662 1.611 0.338 0.711 1.000 0.833 N 1.042 7 residues pruned to eliminate duplicates Z: 10 3.356 1.542 0.032 0.337 0.778 0.333 CB 1.080 Z: 8 5.200 1.701 0.333 0.482 0.714 0.143 CB 1.236 8 residues pruned to eliminate duplicates Z: 11 12.796 1.713 0.401 0.819 1.000 0.400 CB 1.278 11 residues pruned to eliminate duplicates 6 1.258 1.498 0.087 0.374 1.000 0.400 CB 0.395 ? Z: 6 3.820 1.428 0.184 0.371 1.000 0.800 O 1.161 Z: 7 9.735 1.726 0.432 0.858 0.833 0.667 O 1.420 7 residues pruned to eliminate duplicates Z: 8 8.723 1.554 0.425 0.845 1.000 0.429 N 1.107 Z: 6 2.200 1.337 0.335 0.406 0.800 0.400 N 0.761 Z: 6 2.189 1.146 0.529 0.370 0.800 0.800 CB 0.803 Z: 10 3.875 1.609 0.296 0.446 0.778 0.444 CB 0.842 Z: 8 5.749 1.602 0.265 0.345 1.000 0.571 N 1.269 6 residues pruned to eliminate duplicates Z: 7 5.474 1.908 -0.203 0.566 1.000 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 6 2.825 1.418 0.866 0.713 0.600 0.600 CB 0.656 Z: 11 3.104 1.550 0.134 0.469 0.800 0.600 CB 0.720 Z: 9 4.736 1.609 0.376 0.327 0.750 0.500 O 1.219 9 residues pruned to eliminate duplicates 9 1.437 1.449 0.448 0.087 0.500 0.375 CB 0.826 ? Z: 11 8.070 1.533 0.504 0.695 0.900 0.700 CB 1.029 10 residues pruned to eliminate duplicates Z: 6 5.185 1.416 0.627 0.477 1.000 0.600 N 1.030 7 1.909 1.325 0.813 0.316 0.667 0.500 CB 0.596 ? 6 1.232 1.368 -0.139 0.360 0.600 0.400 N 0.906 ? Z: 6 7.268 1.645 0.314 0.784 1.000 0.400 CB 1.171 Z: 11 4.330 1.389 0.635 0.428 0.800 0.400 CB 0.812 11 residues pruned to eliminate duplicates Z: 8 3.644 1.741 0.201 0.667 1.000 0.714 CB 0.564 Z: 6 4.150 1.433 0.461 0.515 0.800 0.600 CB 1.092 Z: 10 6.191 1.582 0.369 0.457 0.889 0.778 CB 1.121 Z: 10 8.157 1.778 0.462 0.708 0.667 0.667 O 1.300 11 residues pruned to eliminate duplicates Z: 8 4.134 1.676 0.537 0.328 0.714 0.286 CB 1.025 Z: 6 5.970 1.574 0.841 0.731 0.800 0.800 CB 0.935 6 residues pruned to eliminate duplicates Z: 9 4.255 1.530 0.040 0.482 0.750 0.375 CB 1.284 Z: 8 4.364 1.590 0.815 0.206 0.857 0.429 CB 0.945 Z: 8 3.854 1.324 0.535 0.452 0.857 0.714 N 0.878 Z: 11 4.120 1.576 0.184 0.539 0.800 0.600 CB 0.840 9 residues pruned to eliminate duplicates Z: 6 2.761 1.013 1.219 0.715 0.800 0.600 O 0.565 Z: 6 2.685 1.135 0.408 0.591 0.800 0.600 N 0.861 Z: 6 2.251 1.658 -0.027 0.313 0.600 0.400 CB 1.279 Z: 10 6.171 1.668 0.281 0.766 0.889 0.778 CB 0.855 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.312 1.702 0.356 0.343 0.857 0.429 O 1.431 Z: 10 13.107 1.750 0.430 0.783 1.000 0.778 O 1.361 18 residues pruned to eliminate duplicates Z: 11 7.736 1.676 0.222 0.640 0.800 0.400 O 1.309 11 residues pruned to eliminate duplicates Z: 10 6.464 1.765 0.096 0.576 0.778 0.444 O 1.331 10 residues pruned to eliminate duplicates Z: 10 4.753 1.651 0.128 0.544 0.667 0.222 N 1.223 Z: 10 8.964 1.764 0.331 0.683 0.889 0.333 CB 1.209 20 residues pruned to eliminate duplicates Z: 16 5.016 1.733 0.075 0.298 0.733 0.400 CB 1.188 16 residues pruned to eliminate duplicates Z: 15 6.067 1.689 0.090 0.343 0.786 0.357 CB 1.329 15 residues pruned to eliminate duplicates Z: 10 4.879 1.743 -0.052 0.324 0.889 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 10 5.926 1.757 0.111 0.336 0.778 0.556 CB 1.556 10 residues pruned to eliminate duplicates Z: 14 6.374 1.798 0.032 0.306 0.923 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 14 6.907 1.806 0.189 0.234 0.846 0.385 CB 1.437 14 residues pruned to eliminate duplicates Z: 13 5.376 1.782 0.094 0.279 0.750 0.333 CB 1.361 13 residues pruned to eliminate duplicates Z: 14 5.867 1.813 -0.003 0.363 0.769 0.462 CB 1.357 14 residues pruned to eliminate duplicates Z: 13 6.745 1.729 0.066 0.382 0.833 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 13 5.180 1.800 0.021 0.369 0.667 0.500 CB 1.403 23 residues pruned to eliminate duplicates Z: 6 9.101 1.846 0.602 0.753 0.800 0.800 N 1.373 7 residues pruned to eliminate duplicates Z: 7 6.391 1.836 0.273 0.686 0.833 0.833 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 7.176 1.889 0.362 0.697 0.833 0.833 CB 1.142 7 residues pruned to eliminate duplicates Z: 8 8.106 1.930 0.264 0.546 1.000 0.714 CB 1.201 5 residues pruned to eliminate duplicates Z: 8 10.772 2.014 0.416 0.598 0.857 0.857 CB 1.517 8 residues pruned to eliminate duplicates Z: 11 8.093 1.739 0.108 0.805 1.000 0.800 CB 1.018 11 residues pruned to eliminate duplicates Z: 10 3.637 1.752 0.327 0.358 0.667 0.444 CB 0.912 10 residues pruned to eliminate duplicates Z: 14 5.832 1.933 0.255 0.381 0.615 0.462 CB 1.230 14 residues pruned to eliminate duplicates Z: 18 11.278 1.802 0.563 0.465 0.824 0.471 CB 1.222 21 residues pruned to eliminate duplicates Z: 13 12.087 1.645 0.455 0.691 1.000 0.750 CB 1.224 13 residues pruned to eliminate duplicates Z: 16 8.783 1.905 0.369 0.486 0.867 0.533 CB 1.017 16 residues pruned to eliminate duplicates Z: 19 7.754 1.802 0.312 0.440 0.722 0.500 CB 1.139 19 residues pruned to eliminate duplicates Z: 11 5.170 1.750 0.175 0.647 0.700 0.300 CB 0.991 11 residues pruned to eliminate duplicates Z: 7 4.295 1.578 0.905 0.672 0.833 0.167 CB 0.597 7 residues pruned to eliminate duplicates Z: 10 5.575 1.659 0.448 0.461 0.889 0.556 CB 0.905 10 residues pruned to eliminate duplicates Z: 6 10.593 1.660 0.710 0.829 1.000 0.600 CB 1.256 6 residues pruned to eliminate duplicates Z: 8 7.594 1.857 0.419 0.449 0.857 0.571 CB 1.339 9 residues pruned to eliminate duplicates Z: 7 7.586 1.846 0.580 0.510 0.833 0.833 CB 1.261 7 residues pruned to eliminate duplicates Z: 9 5.610 1.643 0.470 0.497 0.875 0.375 CB 0.941 9 residues pruned to eliminate duplicates Z: 10 4.451 1.656 0.396 0.413 0.778 0.444 CB 0.904 10 residues pruned to eliminate duplicates Z: 8 4.397 1.722 0.457 0.366 0.714 0.571 CB 1.071 8 residues pruned to eliminate duplicates Z: 13 10.252 1.808 0.315 0.436 0.917 0.417 N 1.451 Z: 6 5.658 1.759 0.674 0.452 1.000 1.000 N 0.903 6 residues pruned to eliminate duplicates Z: 12 10.809 1.801 0.486 0.538 0.909 0.636 N 1.290 23 residues pruned to eliminate duplicates Z: 11 11.143 1.786 0.593 0.548 1.000 0.600 N 1.182 11 residues pruned to eliminate duplicates Z: 6 10.140 1.817 0.619 0.606 1.000 0.800 CB 1.394 6 residues pruned to eliminate duplicates Z: 11 9.287 1.768 0.579 0.542 0.900 0.500 N 1.121 11 residues pruned to eliminate duplicates Z: 13 9.842 1.774 0.470 0.485 0.833 0.250 N 1.327 13 residues pruned to eliminate duplicates Z: 9 5.442 1.764 0.074 0.596 1.000 0.500 CB 0.926 11 residues pruned to eliminate duplicates Z: 8 5.762 1.898 0.160 0.505 0.857 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 9 3.468 1.827 -0.055 0.374 1.000 0.375 CB 0.813 9 residues pruned to eliminate duplicates Z: 8 5.486 1.956 0.017 0.642 1.000 0.714 CB 0.913 9 residues pruned to eliminate duplicates Z: 11 6.647 1.674 0.300 0.465 0.900 0.400 CB 1.111 11 residues pruned to eliminate duplicates Z: 10 5.379 1.845 -0.050 0.492 0.778 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 9 8.272 1.897 0.057 0.607 1.000 0.625 CB 1.317 9 residues pruned to eliminate duplicates Z: 7 9.037 1.890 0.175 0.825 1.000 0.667 CB 1.254 8 residues pruned to eliminate duplicates Z: 6 7.539 1.775 0.205 0.865 1.000 1.000 O 1.155 6 residues pruned to eliminate duplicates Z: 12 6.810 1.729 0.321 0.511 0.727 0.636 CB 1.222 9 residues pruned to eliminate duplicates Z: 10 9.399 1.763 0.224 0.796 1.000 0.889 CB 1.120 10 residues pruned to eliminate duplicates Z: 10 8.398 1.801 0.192 0.674 0.889 0.778 N 1.249 10 residues pruned to eliminate duplicates Z: 7 4.950 1.746 0.517 0.455 0.667 0.500 N 1.198 7 residues pruned to eliminate duplicates Z: 15 6.682 1.876 0.246 0.277 0.714 0.429 CB 1.378 19 residues pruned to eliminate duplicates Z: 7 5.221 1.785 0.088 0.330 0.833 0.500 N 1.587 7 residues pruned to eliminate duplicates Z: 6 4.795 1.814 0.425 0.326 0.800 0.600 CB 1.255 6 residues pruned to eliminate duplicates Z: 14 7.821 1.851 0.276 0.238 0.846 0.538 CB 1.470 14 residues pruned to eliminate duplicates Z: 10 4.499 1.204 0.632 0.489 0.889 0.444 O 0.868 Z: 8 3.128 1.634 0.496 0.398 0.571 0.429 CB 0.943 Z: 8 4.417 1.672 0.292 0.472 0.857 0.286 CB 0.928 8 residues pruned to eliminate duplicates Z: 6 2.778 1.805 0.460 0.424 0.400 0.000 CB 1.275 6 residues pruned to eliminate duplicates Z: 7 2.026 1.683 0.182 0.111 0.667 0.333 CB 1.020 7 residues pruned to eliminate duplicates Z: 13 3.568 1.658 0.267 0.178 0.750 0.250 CB 0.964 13 residues pruned to eliminate duplicates Z: 8 4.808 1.824 0.072 0.307 1.000 0.286 CB 1.151 12 residues pruned to eliminate duplicates Z: 19 6.270 1.840 0.230 0.230 0.722 0.389 CB 1.239 36 residues pruned to eliminate duplicates Z: 9 8.596 1.684 0.293 0.644 1.000 0.625 O 1.221 16 residues pruned to eliminate duplicates Z: 8 10.992 1.612 0.497 0.857 1.000 0.571 O 1.269 8 residues pruned to eliminate duplicates Z: 10 7.852 1.797 0.349 0.572 0.889 0.667 CB 1.133 10 residues pruned to eliminate duplicates Z: 6 7.983 1.803 0.572 0.825 1.000 0.800 CB 0.951 6 residues pruned to eliminate duplicates Z: 10 6.289 1.770 0.400 0.605 0.889 0.556 CB 0.861 10 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 10 B: 16 C: 19 D: 12 E: 8 F: 12 G: 19 H: 11 CC for partial structure against native data = 14.75 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.429, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 961 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.153 1.857 0.390 0.279 0.500 0.500 CB 1.279 B: 7 8.856 1.841 0.297 0.798 0.833 0.667 CB 1.399 C: 14 5.768 1.811 0.071 0.386 0.692 0.462 CB 1.345 D: 12 7.956 1.642 0.158 0.729 0.909 0.545 CB 1.129 E: 7 4.415 1.956 -0.013 0.646 0.833 0.667 CB 0.978 F: 12 5.299 1.478 0.276 0.661 0.909 0.545 O 0.802 G: 9 5.707 1.802 0.476 0.510 0.625 0.500 N 1.203 H: 13 7.659 1.905 -0.071 0.411 0.833 0.417 CB 1.644 14 residues pruned to eliminate duplicates I: 16 8.353 1.667 0.276 0.460 0.867 0.533 CB 1.218 11 residues pruned to eliminate duplicates J: 9 7.056 1.722 0.538 0.400 0.750 0.500 CB 1.396 9 residues pruned to eliminate duplicates K: 9 7.390 1.813 -0.140 0.884 1.000 0.750 CB 1.210 L: 13 10.149 1.618 0.437 0.718 0.833 0.583 O 1.242 13 residues pruned to eliminate duplicates M: 7 3.716 1.581 -0.030 0.398 0.833 0.500 O 1.322 7 residues pruned to eliminate duplicates N: 10 8.947 1.632 0.259 0.810 1.000 0.778 CB 1.108 9 residues pruned to eliminate duplicates O: 7 7.048 1.728 0.240 0.602 1.000 0.500 CB 1.218 P: 8 8.235 1.890 0.321 0.796 0.857 0.857 CB 1.122 8 residues pruned to eliminate duplicates Q: 6 5.500 1.452 0.076 0.824 1.000 1.000 N 1.189 R: 14 4.196 1.454 0.634 0.263 0.615 0.308 CB 1.044 S: 13 5.050 1.622 0.287 0.330 0.667 0.417 O 1.262 T: 8 6.653 1.721 -0.081 0.736 1.000 0.571 O 1.287 8 residues pruned to eliminate duplicates U: 12 9.019 1.691 0.410 0.799 0.818 0.545 CB 1.073 12 residues pruned to eliminate duplicates V: 6 2.327 1.453 0.284 0.407 0.600 0.400 N 1.025 W: 12 4.451 1.455 0.641 0.469 0.636 0.545 N 0.912 X: 7 6.521 2.031 0.138 0.531 0.833 0.500 CB 1.341 7 residues pruned to eliminate duplicates Y: 7 4.899 1.726 0.208 0.533 0.833 0.667 O 1.114 9 residues pruned to eliminate duplicates Z: 9 4.480 1.576 0.366 0.614 0.750 0.500 CB 0.881 Z: 13 8.029 1.780 0.241 0.399 0.833 0.500 N 1.400 13 residues pruned to eliminate duplicates Z: 9 9.557 1.837 0.053 0.889 1.000 0.875 CB 1.257 18 residues pruned to eliminate duplicates Z: 7 5.554 1.650 0.495 0.599 0.833 0.333 N 1.004 7 residues pruned to eliminate duplicates Z: 12 8.329 1.706 0.393 0.626 0.818 0.727 CB 1.147 8 residues pruned to eliminate duplicates 8 1.855 1.533 0.405 0.501 0.714 0.571 CB 0.456 ? Z: 7 3.938 1.803 0.383 0.484 0.667 0.167 N 0.984 Z: 12 3.176 1.471 0.265 0.209 0.636 0.364 CB 1.140 Z: 9 2.748 1.472 0.193 0.294 0.625 0.500 O 1.115 Z: 13 5.982 1.749 0.153 0.367 0.750 0.583 CB 1.317 13 residues pruned to eliminate duplicates Z: 14 6.957 1.561 0.335 0.649 0.846 0.769 N 0.952 14 residues pruned to eliminate duplicates Z: 7 3.026 1.230 0.149 0.455 1.000 0.500 N 0.916 Z: 8 2.590 1.549 0.209 0.399 0.714 0.571 CB 0.813 Z: 6 2.267 1.394 0.530 0.614 0.600 0.600 CB 0.712 6 1.485 1.177 0.570 0.321 0.600 0.400 N 0.729 ? Z: 10 8.503 1.842 0.654 0.492 0.778 0.556 CB 1.206 Z: 7 9.569 1.986 0.116 0.842 1.000 0.833 CB 1.314 7 residues pruned to eliminate duplicates Z: 9 2.245 1.329 0.426 0.298 0.625 0.250 C 0.839 Z: 9 5.881 1.638 0.037 0.531 1.000 0.375 N 1.187 7 residues pruned to eliminate duplicates Z: 14 8.053 1.542 0.335 0.700 0.846 0.692 O 1.069 14 residues pruned to eliminate duplicates 6 1.934 1.398 0.568 0.351 0.800 0.600 CB 0.580 ? Z: 9 11.238 1.715 0.740 0.861 1.000 0.750 CB 0.978 11 residues pruned to eliminate duplicates Z: 7 3.750 1.685 -0.059 0.655 1.000 0.833 CB 0.836 5 residues pruned to eliminate duplicates Z: 6 2.606 1.536 -0.120 0.395 1.000 0.600 O 0.964 Z: 7 2.423 1.384 0.178 0.244 0.667 0.500 N 1.224 Z: 7 4.195 1.463 0.609 0.524 0.667 0.500 N 1.066 7 residues pruned to eliminate duplicates Z: 19 6.168 1.676 0.191 0.261 0.778 0.500 CB 1.231 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.100 1.729 0.240 0.789 0.875 0.500 O 1.184 9 residues pruned to eliminate duplicates Z: 6 3.555 1.730 -0.089 0.491 1.000 0.600 N 1.018 4 residues pruned to eliminate duplicates Z: 7 4.475 1.655 0.187 0.735 0.667 0.500 N 1.130 7 residues pruned to eliminate duplicates Z: 8 5.171 1.766 0.245 0.432 0.714 0.286 N 1.334 Z: 11 12.533 1.722 0.489 0.646 1.000 0.600 O 1.348 20 residues pruned to eliminate duplicates Z: 11 9.717 1.583 0.459 0.726 0.900 0.500 CB 1.206 11 residues pruned to eliminate duplicates Z: 11 8.855 1.711 0.301 0.614 0.900 0.500 CB 1.254 11 residues pruned to eliminate duplicates Z: 11 6.253 1.592 0.770 0.444 0.800 0.300 CB 0.930 11 residues pruned to eliminate duplicates Z: 8 4.753 1.671 0.467 0.269 0.714 0.429 CB 1.335 6 residues pruned to eliminate duplicates Z: 13 6.684 1.823 0.110 0.298 0.833 0.417 CB 1.435 13 residues pruned to eliminate duplicates Z: 8 4.256 1.716 0.491 0.276 0.571 0.429 CB 1.419 8 residues pruned to eliminate duplicates Z: 6 3.891 1.698 0.046 0.357 0.800 0.600 N 1.430 6 residues pruned to eliminate duplicates Z: 10 5.640 1.790 0.158 0.248 0.778 0.444 N 1.559 10 residues pruned to eliminate duplicates Z: 14 7.975 1.856 0.134 0.360 0.846 0.615 CB 1.443 19 residues pruned to eliminate duplicates Z: 6 9.804 1.957 0.720 0.633 0.800 0.400 N 1.437 6 residues pruned to eliminate duplicates Z: 9 7.397 1.785 0.302 0.600 0.875 0.625 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 6.176 2.031 0.093 0.477 0.800 0.600 CB 1.591 6 residues pruned to eliminate duplicates Z: 15 11.044 1.929 0.275 0.600 0.857 0.571 CB 1.272 23 residues pruned to eliminate duplicates Z: 7 4.684 1.857 0.154 0.763 0.833 0.667 CB 0.848 7 residues pruned to eliminate duplicates Z: 14 11.691 1.952 0.395 0.464 0.923 0.615 CB 1.339 14 residues pruned to eliminate duplicates Z: 13 5.964 1.801 0.230 0.312 0.833 0.333 CB 1.149 13 residues pruned to eliminate duplicates Z: 14 10.216 1.927 0.370 0.534 0.923 0.692 CB 1.124 16 residues pruned to eliminate duplicates Z: 12 7.967 1.612 0.296 0.765 0.818 0.364 CB 1.111 12 residues pruned to eliminate duplicates Z: 11 9.832 1.772 0.212 0.752 1.000 0.400 CB 1.156 12 residues pruned to eliminate duplicates Z: 11 14.132 1.780 0.417 0.839 1.000 0.500 CB 1.322 10 residues pruned to eliminate duplicates Z: 13 12.920 1.759 0.326 0.753 1.000 0.417 CB 1.276 13 residues pruned to eliminate duplicates Z: 6 5.384 1.633 0.658 0.686 0.600 0.000 N 1.249 5 residues pruned to eliminate duplicates Z: 12 13.253 1.815 0.351 0.786 0.909 0.727 CB 1.393 12 residues pruned to eliminate duplicates Z: 7 6.764 1.399 0.998 0.791 1.000 0.500 N 0.765 7 residues pruned to eliminate duplicates Z: 6 6.291 1.802 0.503 0.574 1.000 0.400 N 0.968 Z: 6 6.390 1.827 0.232 0.662 1.000 0.800 N 1.092 6 residues pruned to eliminate duplicates Z: 11 9.416 1.750 0.526 0.443 0.900 0.600 CB 1.313 11 residues pruned to eliminate duplicates Z: 7 5.574 1.699 0.416 0.509 0.833 0.667 N 1.125 7 residues pruned to eliminate duplicates Z: 13 10.612 1.755 0.505 0.464 1.000 0.583 N 1.203 13 residues pruned to eliminate duplicates Z: 14 11.081 1.757 0.503 0.473 1.000 0.615 N 1.197 13 residues pruned to eliminate duplicates Z: 9 10.111 1.897 0.366 0.647 0.875 0.750 CB 1.375 8 residues pruned to eliminate duplicates Z: 9 8.783 1.762 0.153 0.857 0.875 0.750 CB 1.287 9 residues pruned to eliminate duplicates Z: 10 10.822 1.893 0.290 0.564 1.000 0.667 CB 1.389 10 residues pruned to eliminate duplicates Z: 12 6.176 1.769 0.111 0.476 0.818 0.636 N 1.187 12 residues pruned to eliminate duplicates Z: 10 7.112 1.853 0.197 0.483 0.889 0.667 N 1.224 10 residues pruned to eliminate duplicates Z: 9 8.532 1.877 0.217 0.726 0.875 0.750 CB 1.231 9 residues pruned to eliminate duplicates Z: 10 8.730 1.823 0.157 0.567 0.889 0.778 CB 1.455 10 residues pruned to eliminate duplicates Z: 9 12.098 1.937 0.196 0.713 1.000 0.875 N 1.521 9 residues pruned to eliminate duplicates Z: 16 8.945 1.868 0.290 0.280 0.867 0.400 CB 1.417 21 residues pruned to eliminate duplicates Z: 6 7.585 1.810 0.411 0.432 1.000 1.000 O 1.425 6 residues pruned to eliminate duplicates Z: 11 4.601 1.390 0.392 0.544 0.700 0.300 CB 1.029 5 residues pruned to eliminate duplicates Z: 9 4.889 1.388 0.437 0.659 1.000 0.625 CB 0.747 10 residues pruned to eliminate duplicates Z: 8 6.039 1.492 0.388 0.630 0.857 0.571 CB 1.137 9 residues pruned to eliminate duplicates Z: 14 9.198 1.721 0.540 0.434 0.846 0.538 CB 1.219 14 residues pruned to eliminate duplicates Z: 10 4.548 1.511 0.356 0.363 0.889 0.444 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 3.014 1.239 0.856 0.286 0.800 0.400 O 0.933 6 residues pruned to eliminate duplicates Z: 11 9.057 1.799 0.499 0.566 0.800 0.600 CB 1.246 8 residues pruned to eliminate duplicates Z: 6 7.632 1.816 0.553 0.631 0.800 0.800 O 1.338 6 residues pruned to eliminate duplicates Z: 11 7.693 1.745 0.726 0.468 0.700 0.400 CB 1.192 10 residues pruned to eliminate duplicates Z: 6 10.198 1.831 0.685 0.866 1.000 1.000 CB 1.083 12 residues pruned to eliminate duplicates Z: 8 6.382 1.631 0.290 0.849 0.857 0.857 CB 0.992 8 residues pruned to eliminate duplicates Z: 9 7.302 1.853 0.293 0.700 1.000 0.625 CB 0.898 6 residues pruned to eliminate duplicates Z: 7 6.441 1.650 0.391 0.807 0.833 0.833 CB 1.053 7 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 14 D: 20 E: 14 F: 11 G: 20 H: 10 CC for partial structure against native data = 14.98 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.423, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1004 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.318 1.918 0.409 0.477 0.800 0.800 CB 1.337 B: 7 9.133 1.894 0.058 0.911 1.000 1.000 N 1.319 C: 7 2.909 1.333 0.449 0.364 0.833 0.333 N 0.855 D: 12 12.686 1.711 0.477 0.837 1.000 0.727 CB 1.133 6 1.822 1.602 -0.039 0.795 0.800 0.600 CB 0.511 ? E: 6 4.214 1.746 0.191 0.456 0.800 0.600 N 1.186 F: 15 6.192 1.834 0.105 0.330 0.786 0.500 CB 1.252 7 residues pruned to eliminate duplicates G: 6 4.271 1.653 0.348 0.794 0.800 0.400 CB 0.828 H: 7 5.887 1.537 0.554 0.747 0.833 0.667 N 0.969 7 residues pruned to eliminate duplicates I: 12 5.932 1.860 0.151 0.298 0.727 0.455 N 1.439 13 residues pruned to eliminate duplicates J: 10 6.043 1.643 0.408 0.487 0.778 0.667 CB 1.135 K: 10 4.165 1.552 0.340 0.556 0.667 0.556 N 0.948 L: 6 2.918 1.718 -0.088 0.300 0.800 0.600 N 1.303 M: 7 6.475 1.706 0.193 0.735 0.833 0.500 N 1.262 10 residues pruned to eliminate duplicates N: 9 2.899 1.445 0.658 0.234 0.500 0.250 N 1.165 O: 12 11.930 1.752 0.300 0.781 1.000 0.545 N 1.232 12 residues pruned to eliminate duplicates P: 9 3.180 1.553 0.529 0.184 0.625 0.375 N 1.108 Q: 9 6.313 1.688 0.214 0.870 1.000 0.750 CB 0.794 9 residues pruned to eliminate duplicates R: 8 9.746 1.862 0.224 0.871 1.000 0.714 CB 1.179 5 residues pruned to eliminate duplicates S: 6 5.300 1.868 0.205 0.400 0.800 0.600 O 1.462 T: 7 3.415 1.467 0.310 0.250 0.833 0.833 N 1.161 U: 8 4.367 1.505 0.603 0.357 0.714 0.571 CB 1.118 V: 13 7.499 1.773 0.225 0.368 0.833 0.667 CB 1.379 11 residues pruned to eliminate duplicates W: 6 2.060 1.297 0.072 0.490 0.800 0.800 O 0.837 X: 6 2.983 1.237 0.398 0.494 0.800 0.600 CB 0.971 Y: 9 3.473 1.652 0.371 0.533 0.750 0.750 CB 0.699 Z: 6 7.141 1.668 0.981 0.457 0.800 0.600 N 1.262 Z: 11 6.742 1.577 0.053 0.850 0.900 0.700 CB 1.056 11 residues pruned to eliminate duplicates Z: 10 7.141 1.528 0.757 0.377 0.778 0.556 CB 1.299 Z: 8 6.692 1.836 0.141 0.582 0.857 0.714 N 1.303 8 residues pruned to eliminate duplicates Z: 13 10.842 1.603 0.573 0.737 0.917 0.583 CB 1.094 13 residues pruned to eliminate duplicates Z: 8 7.996 1.795 0.124 0.871 1.000 0.857 CB 1.092 8 residues pruned to eliminate duplicates Z: 6 5.799 1.802 0.209 0.536 0.800 0.200 N 1.436 6 residues pruned to eliminate duplicates Z: 10 10.921 1.789 0.199 0.894 1.000 1.000 CB 1.218 7 residues pruned to eliminate duplicates Z: 13 6.847 1.820 0.113 0.392 0.917 0.417 CB 1.194 6 1.306 1.419 0.627 0.270 0.400 0.200 CB 0.822 ? Z: 6 2.351 1.292 0.758 0.491 0.600 0.600 CB 0.779 Z: 8 4.404 1.698 0.318 0.453 0.714 0.571 N 1.093 Z: 10 4.155 1.322 0.550 0.352 0.889 0.444 CB 0.893 6 1.960 1.188 0.800 0.299 0.600 0.400 CB 0.855 ? Z: 6 2.001 1.538 0.343 0.100 0.800 0.400 CB 0.903 Z: 7 2.099 1.329 -0.075 0.247 1.000 0.500 CB 0.933 Z: 13 11.885 1.643 0.533 0.858 0.917 0.333 CB 1.094 12 residues pruned to eliminate duplicates Z: 9 6.839 1.615 -0.012 0.790 1.000 0.750 O 1.174 9 residues pruned to eliminate duplicates Z: 6 2.466 1.595 -0.136 0.501 0.800 0.600 CB 0.999 Using tripeptides from previous cycle as seeds Z: 11 7.999 1.567 0.410 0.751 0.800 0.500 N 1.145 Z: 12 6.198 1.429 0.464 0.684 1.000 0.545 O 0.755 11 residues pruned to eliminate duplicates Z: 9 10.938 1.671 0.436 0.841 1.000 0.750 O 1.202 11 residues pruned to eliminate duplicates Z: 12 7.478 1.494 0.308 0.670 0.909 0.545 O 1.085 13 residues pruned to eliminate duplicates Z: 11 11.289 1.632 0.506 0.704 1.000 0.100 O 1.206 9 residues pruned to eliminate duplicates Z: 11 9.479 1.618 0.319 0.731 1.000 0.400 CB 1.141 11 residues pruned to eliminate duplicates Z: 11 7.301 1.529 0.558 0.623 0.800 0.500 O 1.079 11 residues pruned to eliminate duplicates Z: 9 3.215 1.672 0.682 0.149 0.500 0.125 CB 1.246 11 residues pruned to eliminate duplicates Z: 10 7.672 1.703 0.445 0.716 0.778 0.222 O 1.099 10 residues pruned to eliminate duplicates Z: 9 3.792 1.852 0.297 0.337 0.625 0.125 CB 1.067 14 residues pruned to eliminate duplicates Z: 8 4.940 1.701 0.030 0.384 1.000 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 9 7.347 1.949 0.295 0.233 0.875 0.375 CB 1.604 9 residues pruned to eliminate duplicates Z: 8 6.138 1.963 0.128 0.270 0.857 0.571 N 1.588 8 residues pruned to eliminate duplicates Z: 10 5.304 1.902 -0.072 0.322 0.778 0.222 N 1.568 10 residues pruned to eliminate duplicates Z: 13 7.032 1.831 0.049 0.263 0.917 0.417 CB 1.511 14 residues pruned to eliminate duplicates Z: 6 11.365 2.040 0.485 0.767 1.000 0.600 CB 1.325 Z: 6 8.462 1.967 0.915 0.672 0.800 0.800 CB 1.071 6 residues pruned to eliminate duplicates Z: 16 10.851 1.922 0.199 0.513 0.867 0.600 CB 1.385 15 residues pruned to eliminate duplicates Z: 15 13.616 1.725 0.465 0.696 0.929 0.643 CB 1.297 15 residues pruned to eliminate duplicates Z: 12 4.331 1.549 0.171 0.254 0.909 0.636 CB 1.050 12 residues pruned to eliminate duplicates Z: 15 4.788 1.742 0.025 0.332 0.714 0.286 CB 1.205 15 residues pruned to eliminate duplicates Z: 13 9.580 1.874 0.364 0.459 0.833 0.500 CB 1.353 13 residues pruned to eliminate duplicates Z: 21 14.312 1.822 0.503 0.605 0.900 0.450 CB 1.176 21 residues pruned to eliminate duplicates Z: 20 13.978 1.836 0.448 0.615 0.842 0.579 CB 1.284 20 residues pruned to eliminate duplicates Z: 15 11.633 1.668 0.574 0.634 0.929 0.357 CB 1.125 15 residues pruned to eliminate duplicates Z: 13 6.739 1.479 0.607 0.580 0.833 0.333 O 0.909 13 residues pruned to eliminate duplicates Z: 7 5.467 1.551 0.423 0.710 1.000 0.500 N 0.836 7 residues pruned to eliminate duplicates Z: 7 5.250 1.427 0.548 0.731 0.833 0.333 O 0.946 7 residues pruned to eliminate duplicates Z: 12 14.408 1.685 0.658 0.797 1.000 0.273 N 1.199 12 residues pruned to eliminate duplicates Z: 6 7.645 1.828 0.597 0.598 0.800 0.400 N 1.333 Z: 8 7.649 1.704 0.302 0.563 1.000 0.714 N 1.227 5 residues pruned to eliminate duplicates Z: 7 5.649 1.790 0.640 0.505 1.000 0.500 N 0.781 7 residues pruned to eliminate duplicates Z: 13 11.369 1.872 0.401 0.493 0.833 0.583 N 1.511 19 residues pruned to eliminate duplicates Z: 8 6.591 1.427 0.530 0.559 1.000 0.857 CB 1.077 8 residues pruned to eliminate duplicates Z: 9 12.673 1.898 0.376 0.726 1.000 0.750 CB 1.400 8 residues pruned to eliminate duplicates Z: 8 6.631 1.914 -0.207 0.861 1.000 0.857 CB 1.213 8 residues pruned to eliminate duplicates Z: 8 7.735 1.902 0.138 0.592 0.857 0.714 N 1.442 8 residues pruned to eliminate duplicates Z: 10 9.269 1.798 0.279 0.652 0.889 0.778 N 1.312 10 residues pruned to eliminate duplicates Z: 11 6.601 1.809 0.133 0.516 0.900 0.500 N 1.113 11 residues pruned to eliminate duplicates Z: 12 6.984 1.780 -0.063 0.590 0.909 0.636 CB 1.274 12 residues pruned to eliminate duplicates Z: 10 6.770 1.823 0.017 0.618 0.778 0.556 CB 1.400 10 residues pruned to eliminate duplicates Z: 14 7.360 1.699 0.171 0.548 0.923 0.615 N 1.060 12 residues pruned to eliminate duplicates Z: 6 4.879 1.805 0.497 0.283 0.800 0.600 O 1.289 14 residues pruned to eliminate duplicates Z: 19 6.386 1.745 0.136 0.286 0.778 0.333 CB 1.243 20 residues pruned to eliminate duplicates Z: 6 2.217 1.533 -0.175 0.465 0.800 0.400 CB 1.014 Z: 8 4.936 1.807 0.248 0.342 1.000 0.286 CB 0.982 6 residues pruned to eliminate duplicates Z: 10 7.583 1.863 0.095 0.329 1.000 0.444 CB 1.493 10 residues pruned to eliminate duplicates Z: 16 8.891 1.834 0.435 0.236 0.800 0.533 N 1.480 17 residues pruned to eliminate duplicates Z: 8 5.529 1.390 0.357 0.599 1.000 0.571 CB 1.008 6 residues pruned to eliminate duplicates Z: 14 5.659 1.493 0.297 0.423 0.846 0.308 N 1.037 8 residues pruned to eliminate duplicates Z: 6 3.071 1.365 0.245 0.723 0.800 0.400 N 0.826 6 residues pruned to eliminate duplicates Z: 6 2.389 1.498 0.384 0.401 0.800 0.800 N 0.715 Z: 7 5.481 1.700 0.510 0.676 1.000 0.667 CB 0.741 5 residues pruned to eliminate duplicates Z: 6 4.930 1.793 0.430 0.639 1.000 0.400 CB 0.755 6 residues pruned to eliminate duplicates Z: 7 9.795 1.628 0.607 0.828 1.000 0.500 N 1.151 6 residues pruned to eliminate duplicates Z: 6 6.853 1.862 0.408 0.833 1.000 0.600 CB 0.877 6 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 15 D: 20 E: 13 F: 21 G: 6 CC for partial structure against native data = 14.37 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.443, Connect. = 0.619 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1019 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.427 1.654 0.346 0.456 0.800 0.600 O 1.163 B: 10 8.126 1.597 0.374 0.764 0.889 0.778 N 1.099 C: 7 6.522 1.960 -0.208 0.806 1.000 0.833 CB 1.313 7 residues pruned to eliminate duplicates D: 6 3.321 1.805 0.071 0.752 0.600 0.600 CB 1.022 E: 9 7.151 1.846 0.039 0.536 0.875 0.625 CB 1.454 F: 6 6.096 1.870 -0.088 0.723 1.000 0.600 N 1.307 7 residues pruned to eliminate duplicates 8 1.786 1.608 0.354 0.269 0.429 0.286 N 0.941 ? G: 6 9.300 1.856 0.559 0.866 1.000 0.600 CB 1.052 H: 12 12.224 1.722 0.416 0.824 0.909 0.909 O 1.256 I: 10 4.494 1.866 0.285 0.368 0.556 0.333 CB 1.296 10 residues pruned to eliminate duplicates J: 6 4.680 1.743 -0.059 0.418 1.000 0.400 O 1.390 K: 9 5.839 1.774 0.182 0.350 0.875 0.750 CB 1.324 L: 8 4.040 1.710 0.076 0.394 0.857 0.429 CB 1.083 M: 10 10.287 1.852 0.038 0.825 1.000 0.889 N 1.346 N: 10 4.499 1.811 -0.051 0.387 0.889 0.333 CB 1.106 O: 10 5.821 1.758 0.286 0.827 0.889 0.889 CB 0.728 P: 7 6.086 1.858 0.257 0.402 0.833 0.500 N 1.415 7 residues pruned to eliminate duplicates Q: 10 13.130 1.870 0.245 0.897 1.000 0.778 CB 1.346 10 residues pruned to eliminate duplicates R: 6 3.956 1.662 -0.033 0.624 1.000 0.600 CB 0.979 7 1.195 1.531 -0.031 0.362 0.500 0.333 CB 0.763 ? S: 10 8.402 1.841 0.180 0.857 0.889 0.889 CB 1.068 10 residues pruned to eliminate duplicates T: 9 7.403 1.815 0.057 0.863 0.875 0.750 CB 1.143 9 residues pruned to eliminate duplicates U: 10 8.106 1.736 0.029 0.836 1.000 0.889 CB 1.133 6 residues pruned to eliminate duplicates V: 9 11.502 1.894 0.132 0.886 1.000 1.000 CB 1.369 9 residues pruned to eliminate duplicates W: 7 5.050 1.533 0.275 0.555 0.833 0.333 N 1.199 X: 15 8.317 1.604 0.178 0.723 0.857 0.571 O 1.123 22 residues pruned to eliminate duplicates Y: 12 4.087 1.520 0.245 0.451 0.818 0.455 CB 0.836 12 residues pruned to eliminate duplicates Z: 6 6.714 1.518 0.441 0.714 1.000 1.000 CB 1.130 Z: 7 5.776 1.536 1.062 0.323 0.833 0.333 N 1.086 Z: 13 12.259 1.646 0.561 0.816 0.917 0.750 CB 1.143 11 residues pruned to eliminate duplicates Z: 11 9.463 1.705 0.345 0.635 0.900 0.600 CB 1.277 Z: 8 4.177 1.681 0.131 0.530 0.714 0.143 CB 1.129 Z: 11 10.346 1.725 0.376 0.612 0.900 0.500 N 1.377 12 residues pruned to eliminate duplicates Z: 7 3.048 1.477 0.165 0.461 0.667 0.333 CB 1.129 Z: 7 2.843 1.287 0.127 0.371 1.000 1.000 N 0.919 Z: 7 3.787 1.601 0.236 0.402 0.667 0.500 N 1.300 Z: 12 3.547 1.489 0.445 0.284 0.818 0.273 CB 0.775 Z: 6 5.183 1.379 0.480 0.731 1.000 0.600 CB 0.922 Z: 7 3.155 1.139 0.899 0.468 0.667 0.333 CB 0.923 Z: 8 3.513 1.390 0.362 0.329 0.714 0.571 N 1.185 6 1.505 1.561 0.141 0.259 0.400 0.400 N 1.244 ? Z: 11 4.556 1.788 0.278 0.349 0.700 0.400 CB 1.060 Z: 6 3.160 1.374 0.054 0.485 1.000 0.600 CB 0.991 Z: 6 2.928 1.264 0.260 0.582 0.800 0.800 N 0.949 6 1.630 1.003 0.165 0.704 1.000 0.400 O 0.518 ? Z: 13 8.495 1.870 0.624 0.367 0.750 0.583 CB 1.242 Z: 7 4.106 1.390 0.316 0.349 1.000 0.333 N 1.079 Z: 6 3.309 1.331 0.619 0.740 1.000 0.600 CB 0.554 Z: 13 4.426 1.482 0.366 0.238 0.833 0.417 CB 1.027 Using tripeptides from previous cycle as seeds Z: 10 10.609 1.898 0.235 0.708 0.889 0.556 CB 1.405 10 residues pruned to eliminate duplicates Z: 11 9.494 1.810 0.272 0.738 0.800 0.700 CB 1.317 11 residues pruned to eliminate duplicates Z: 13 9.621 1.683 0.459 0.652 0.750 0.500 CB 1.310 13 residues pruned to eliminate duplicates Z: 12 10.618 1.655 0.319 0.821 0.909 0.727 CB 1.222 12 residues pruned to eliminate duplicates Z: 13 7.348 1.604 0.401 0.600 0.750 0.583 CB 1.144 13 residues pruned to eliminate duplicates Z: 13 6.951 1.693 0.337 0.492 0.833 0.417 CB 1.072 13 residues pruned to eliminate duplicates Z: 12 8.686 1.655 0.356 0.797 0.818 0.727 CB 1.100 12 residues pruned to eliminate duplicates Z: 11 8.753 1.674 0.373 0.721 0.800 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 6 4.135 1.848 0.074 0.570 1.000 1.000 CB 0.871 Z: 9 5.702 1.842 0.304 0.397 0.875 0.625 CB 1.069 6 residues pruned to eliminate duplicates Z: 7 3.449 1.160 0.632 0.530 1.000 0.833 O 0.722 Z: 8 5.249 1.614 0.130 0.473 0.857 0.429 CB 1.305 Z: 7 3.241 1.865 0.038 0.340 0.667 0.167 N 1.220 7 residues pruned to eliminate duplicates Z: 14 4.579 1.725 -0.001 0.232 0.846 0.462 N 1.190 15 residues pruned to eliminate duplicates Z: 9 5.808 1.844 0.044 0.342 0.875 0.500 N 1.449 9 residues pruned to eliminate duplicates Z: 7 5.601 1.973 -0.030 0.371 1.000 0.500 N 1.372 Z: 11 6.926 1.922 0.039 0.307 0.900 0.400 N 1.510 Z: 9 3.654 1.845 -0.092 0.318 0.875 0.500 CB 1.078 16 residues pruned to eliminate duplicates Z: 6 11.195 1.918 0.874 0.672 0.800 0.600 CB 1.486 6 residues pruned to eliminate duplicates Z: 15 11.775 1.963 0.423 0.496 0.786 0.500 CB 1.439 21 residues pruned to eliminate duplicates Z: 6 12.461 2.165 0.922 0.486 0.800 0.800 CB 1.698 6 residues pruned to eliminate duplicates Z: 10 8.609 2.055 0.632 0.409 0.778 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 10 8.681 2.071 0.248 0.470 0.889 0.222 CB 1.298 10 residues pruned to eliminate duplicates Z: 20 13.621 1.908 0.214 0.584 0.947 0.579 CB 1.313 20 residues pruned to eliminate duplicates Z: 11 14.382 1.797 0.602 0.737 1.000 0.400 CB 1.278 12 residues pruned to eliminate duplicates Z: 12 9.426 1.716 0.178 0.812 0.909 0.727 O 1.179 12 residues pruned to eliminate duplicates Z: 16 7.594 1.903 0.354 0.367 0.667 0.533 CB 1.316 16 residues pruned to eliminate duplicates Z: 22 14.095 1.810 0.515 0.592 0.857 0.571 CB 1.198 21 residues pruned to eliminate duplicates Z: 8 9.858 1.818 0.280 0.767 1.000 0.714 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 7.880 1.836 0.347 0.710 0.857 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 19 10.134 1.783 0.414 0.550 0.722 0.500 CB 1.249 19 residues pruned to eliminate duplicates Z: 18 12.634 1.859 0.374 0.553 0.882 0.471 CB 1.292 19 residues pruned to eliminate duplicates Z: 14 13.256 1.616 0.617 0.770 0.923 0.692 CB 1.199 13 residues pruned to eliminate duplicates Z: 7 9.196 1.606 1.089 0.706 0.833 0.667 CB 1.114 7 residues pruned to eliminate duplicates Z: 6 8.095 1.886 0.770 0.607 0.800 0.600 N 1.225 3 residues pruned to eliminate duplicates Z: 8 10.128 1.849 0.650 0.564 1.000 0.714 N 1.179 8 residues pruned to eliminate duplicates Z: 13 10.082 1.767 0.436 0.466 0.917 0.500 CB 1.295 12 residues pruned to eliminate duplicates Z: 6 5.216 1.566 0.156 0.559 1.000 0.800 CA 1.217 6 residues pruned to eliminate duplicates Z: 10 9.030 1.778 0.419 0.419 1.000 0.444 CB 1.299 10 residues pruned to eliminate duplicates Z: 10 8.929 1.710 0.352 0.533 0.889 0.444 CA 1.402 10 residues pruned to eliminate duplicates Z: 10 11.817 1.742 0.432 0.566 1.000 0.667 CB 1.481 10 residues pruned to eliminate duplicates Z: 15 6.927 1.945 0.173 0.414 0.714 0.500 CB 1.244 8 residues pruned to eliminate duplicates Z: 6 8.815 1.815 0.678 0.390 1.000 0.600 O 1.454 Z: 19 6.905 1.869 0.267 0.309 0.722 0.278 CB 1.176 25 residues pruned to eliminate duplicates Z: 17 8.799 1.873 0.466 0.331 0.812 0.312 CB 1.187 29 residues pruned to eliminate duplicates Z: 7 6.555 1.675 0.254 0.777 0.833 0.667 N 1.197 7 residues pruned to eliminate duplicates Z: 7 8.150 1.838 0.424 0.661 0.833 0.333 N 1.315 6 residues pruned to eliminate duplicates Z: 8 6.065 1.670 0.359 0.728 0.857 0.571 CB 0.960 8 residues pruned to eliminate duplicates Z: 9 11.469 1.860 0.575 0.656 1.000 0.500 CB 1.197 13 residues pruned to eliminate duplicates 126 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 6 E: 7 F: 10 G: 6 H: 14 I: 20 J: 15 K: 19 L: 9 CC for partial structure against native data = 20.36 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.436, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.505, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1012 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.129 1.825 0.124 0.712 1.000 0.429 CB 1.084 B: 6 4.220 1.709 0.408 0.504 0.600 0.600 N 1.302 C: 6 4.554 2.003 -0.113 0.626 0.800 0.400 CB 1.272 6 residues pruned to eliminate duplicates D: 10 9.438 1.674 0.346 0.800 0.889 0.667 CB 1.209 E: 6 5.064 1.518 0.253 0.696 1.000 0.800 N 0.995 6 1.525 1.383 0.422 0.273 0.600 0.600 CB 0.747 ? F: 6 3.593 1.544 -0.030 0.482 1.000 0.600 CB 1.093 G: 8 3.457 1.671 0.142 0.478 0.857 0.571 CB 0.817 H: 8 7.632 1.808 0.277 0.786 0.857 0.857 CB 1.134 8 residues pruned to eliminate duplicates I: 14 3.172 1.712 0.072 0.398 0.615 0.462 CB 0.868 J: 11 5.358 1.669 0.216 0.914 1.000 1.000 CB 0.591 6 residues pruned to eliminate duplicates K: 12 8.333 1.683 0.110 0.744 0.909 0.727 O 1.190 L: 13 5.778 1.709 0.458 0.251 0.750 0.250 N 1.188 M: 6 3.155 1.585 0.139 0.328 0.800 0.400 CB 1.181 N: 10 6.601 1.565 0.517 0.568 0.889 0.556 CB 0.976 O: 12 8.663 1.562 0.278 0.735 1.000 0.545 O 1.060 12 residues pruned to eliminate duplicates P: 10 11.023 1.911 0.445 0.751 0.889 0.556 CB 1.197 10 residues pruned to eliminate duplicates 6 1.339 1.502 0.171 0.266 0.800 0.600 CB 0.556 ? Q: 11 10.328 1.715 0.148 0.849 1.000 0.900 CB 1.230 11 residues pruned to eliminate duplicates 6 1.511 1.100 0.040 0.828 1.000 1.000 CB 0.445 ? R: 7 3.051 1.479 0.388 0.269 0.833 0.500 N 0.947 7 0.991 1.815 -0.160 0.343 0.667 0.667 CB 0.472 ? S: 6 3.437 1.796 0.511 0.499 0.600 0.400 N 0.945 T: 6 4.483 1.578 0.329 0.455 0.800 0.600 CB 1.251 7 1.155 1.699 -0.127 0.342 0.500 0.333 CB 0.755 ? U: 6 2.187 1.875 -0.205 0.147 0.800 0.400 CB 1.268 8 1.758 1.798 0.748 0.855 0.857 0.857 CB 0.182 ? V: 12 7.881 1.680 0.378 0.505 0.818 0.364 CB 1.248 W: 7 4.800 1.951 -0.322 0.737 1.000 0.667 O 1.198 7 residues pruned to eliminate duplicates X: 6 3.981 1.808 -0.157 0.544 1.000 0.400 CB 1.119 Y: 6 4.061 1.600 0.209 0.445 0.800 0.600 N 1.242 6 residues pruned to eliminate duplicates Z: 8 8.231 1.788 0.007 0.733 1.000 0.714 O 1.401 7 residues pruned to eliminate duplicates Z: 9 6.267 1.645 0.347 0.757 0.875 0.625 CB 0.909 9 residues pruned to eliminate duplicates 6 1.538 1.387 0.399 0.149 0.600 0.200 CB 0.911 ? Z: 6 3.163 1.653 0.106 0.433 0.800 0.600 N 1.037 Z: 10 5.116 1.803 0.168 0.331 0.667 0.333 N 1.462 Z: 6 4.017 1.439 0.013 0.568 1.000 0.800 CB 1.154 Z: 6 3.251 1.718 0.040 0.274 0.800 0.600 CB 1.314 Z: 8 4.676 1.526 0.527 0.398 0.714 0.429 N 1.182 Z: 6 2.703 1.501 0.400 0.376 0.800 0.000 CB 0.820 Z: 11 11.469 1.679 0.557 0.809 0.900 0.700 CB 1.177 11 residues pruned to eliminate duplicates Z: 7 3.388 1.443 -0.058 0.579 0.833 0.833 CB 1.131 Z: 7 3.177 1.319 0.462 0.258 0.833 0.167 O 1.065 Using tripeptides from previous cycle as seeds Z: 7 2.243 1.556 0.337 0.216 0.500 0.000 CB 1.229 Z: 7 4.396 1.531 0.419 0.522 0.667 0.333 CB 1.212 7 residues pruned to eliminate duplicates Z: 9 5.115 1.346 0.584 0.542 0.875 0.625 CB 0.930 7 residues pruned to eliminate duplicates Z: 6 4.336 1.635 0.225 0.486 0.800 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 9 3.482 1.628 0.099 0.307 0.750 0.375 CB 1.137 6 residues pruned to eliminate duplicates Z: 9 10.713 1.901 0.566 0.775 0.875 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 10 6.647 1.730 0.407 0.621 0.778 0.667 CB 1.044 10 residues pruned to eliminate duplicates Z: 10 7.818 1.710 0.187 0.625 0.889 0.778 CB 1.284 10 residues pruned to eliminate duplicates Z: 11 9.505 1.823 0.192 0.755 0.900 0.600 CB 1.225 11 residues pruned to eliminate duplicates Z: 9 10.711 1.899 0.470 0.743 0.875 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 11 9.056 1.758 0.572 0.667 0.800 0.500 CB 1.110 11 residues pruned to eliminate duplicates Z: 10 12.690 1.919 0.316 0.847 1.000 0.889 CB 1.243 10 residues pruned to eliminate duplicates Z: 9 11.530 1.965 0.563 0.680 0.875 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 8 5.890 1.579 0.197 0.629 1.000 0.857 N 1.043 Z: 6 5.006 1.581 0.544 0.467 1.000 0.000 O 0.948 13 residues pruned to eliminate duplicates Z: 6 8.253 1.924 0.051 0.882 1.000 0.800 CB 1.320 Z: 8 11.342 2.017 0.472 0.495 0.857 0.714 CB 1.693 6 residues pruned to eliminate duplicates Z: 9 10.972 1.915 0.542 0.606 0.875 0.750 CB 1.357 9 residues pruned to eliminate duplicates Z: 13 9.454 1.793 0.306 0.738 0.833 0.583 CB 1.129 13 residues pruned to eliminate duplicates Z: 7 8.264 1.720 0.417 0.577 1.000 0.333 CB 1.286 7 residues pruned to eliminate duplicates Z: 14 8.855 1.813 0.304 0.485 0.846 0.615 CB 1.246 14 residues pruned to eliminate duplicates Z: 17 11.965 1.907 0.337 0.482 0.875 0.562 CB 1.366 17 residues pruned to eliminate duplicates Z: 7 9.794 1.807 0.376 0.836 1.000 0.833 N 1.204 7 residues pruned to eliminate duplicates Z: 14 8.432 1.758 0.423 0.514 0.769 0.385 CB 1.198 14 residues pruned to eliminate duplicates Z: 18 9.969 1.840 0.342 0.505 0.824 0.529 CB 1.183 18 residues pruned to eliminate duplicates Z: 17 12.007 1.897 0.383 0.564 0.812 0.500 CB 1.323 17 residues pruned to eliminate duplicates Z: 18 10.227 1.774 0.638 0.562 0.706 0.529 CB 1.139 18 residues pruned to eliminate duplicates Z: 8 9.515 1.565 1.056 0.535 1.000 0.429 N 1.079 8 residues pruned to eliminate duplicates Z: 12 10.575 1.647 0.474 0.831 0.818 0.636 N 1.206 12 residues pruned to eliminate duplicates Z: 10 4.909 1.422 0.638 0.555 0.778 0.222 CB 0.856 10 residues pruned to eliminate duplicates Z: 9 4.908 1.766 0.241 0.354 1.000 0.625 CB 0.927 Z: 6 4.318 1.354 0.583 0.733 1.000 0.400 N 0.731 6 residues pruned to eliminate duplicates Z: 12 8.179 1.738 0.232 0.584 0.818 0.727 N 1.298 16 residues pruned to eliminate duplicates Z: 6 7.298 1.618 0.498 0.459 1.000 0.800 N 1.404 Z: 8 4.894 1.679 -0.007 0.633 0.714 0.571 CB 1.370 8 residues pruned to eliminate duplicates Z: 10 7.256 1.632 0.104 0.570 0.889 0.556 CB 1.411 10 residues pruned to eliminate duplicates Z: 13 6.173 1.584 0.280 0.555 0.833 0.667 CB 0.999 13 residues pruned to eliminate duplicates Z: 9 4.662 1.569 0.358 0.493 0.750 0.250 CB 1.039 9 residues pruned to eliminate duplicates Z: 8 5.561 1.697 0.180 0.655 0.714 0.571 CB 1.273 8 residues pruned to eliminate duplicates Z: 9 6.511 1.897 0.326 0.335 0.750 0.500 N 1.461 10 residues pruned to eliminate duplicates Z: 7 6.624 1.981 0.592 0.298 0.667 0.500 N 1.611 19 residues pruned to eliminate duplicates Z: 6 4.158 2.029 0.340 0.251 0.600 0.400 N 1.519 6 residues pruned to eliminate duplicates Z: 9 5.432 1.838 0.496 0.209 0.625 0.250 N 1.575 15 residues pruned to eliminate duplicates Z: 15 8.168 1.922 0.381 0.299 0.786 0.429 CB 1.311 12 residues pruned to eliminate duplicates Z: 6 3.969 1.600 0.239 0.406 0.800 0.600 CA 1.235 6 residues pruned to eliminate duplicates Z: 13 4.077 1.818 0.318 0.208 0.583 0.250 CB 1.188 10 residues pruned to eliminate duplicates Z: 6 2.876 1.611 -0.124 0.368 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 14 5.363 1.794 0.176 0.229 0.846 0.231 CB 1.143 14 residues pruned to eliminate duplicates 6 1.920 1.294 0.393 0.300 1.000 0.400 O 0.595 ? Z: 9 10.759 1.690 0.645 0.624 0.875 0.625 N 1.391 6 residues pruned to eliminate duplicates Z: 6 9.974 1.870 0.328 0.788 1.000 0.600 N 1.395 6 residues pruned to eliminate duplicates Z: 11 5.847 1.765 0.571 0.458 0.700 0.600 CB 0.994 10 residues pruned to eliminate duplicates Z: 6 6.049 1.711 0.358 0.744 1.000 0.600 CB 0.936 6 residues pruned to eliminate duplicates Z: 10 8.686 1.823 0.693 0.481 0.778 0.444 CB 1.230 10 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 10 D: 7 E: 20 F: 15 G: 21 H: 10 CC for partial structure against native data = 15.08 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.439, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.652 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1029 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.805 1.601 -0.116 0.730 0.800 0.800 N 1.222 B: 6 6.947 1.839 0.538 0.299 1.000 0.600 CB 1.374 C: 12 6.029 1.660 0.152 0.811 1.000 0.727 CB 0.725 D: 6 3.436 1.539 0.413 0.806 0.800 0.800 CB 0.676 E: 7 5.814 1.870 -0.042 0.857 1.000 0.500 CB 0.977 F: 9 6.570 1.872 -0.046 0.720 1.000 0.750 CB 1.066 7 residues pruned to eliminate duplicates G: 7 3.175 2.009 0.036 0.260 0.667 0.500 CB 1.229 H: 7 4.355 1.854 0.141 0.294 0.833 0.333 CB 1.270 5 residues pruned to eliminate duplicates I: 6 4.319 1.669 0.338 0.429 0.800 0.400 N 1.164 6 residues pruned to eliminate duplicates J: 7 7.426 1.943 0.083 0.856 1.000 0.833 CB 1.063 K: 6 4.303 1.420 0.450 0.677 1.000 1.000 CB 0.794 L: 9 8.470 1.870 0.359 0.726 0.875 0.500 CB 1.098 9 residues pruned to eliminate duplicates M: 6 8.756 1.793 0.374 0.844 1.000 0.800 CB 1.183 N: 14 12.683 1.660 0.602 0.762 0.846 0.538 CB 1.238 O: 14 4.936 1.674 0.380 0.310 0.846 0.231 CB 0.864 P: 6 5.087 1.778 0.441 0.513 0.800 0.400 CB 1.095 6 residues pruned to eliminate duplicates Q: 8 5.864 1.717 0.681 0.308 0.714 0.571 CB 1.330 R: 13 11.433 1.470 0.540 0.890 1.000 0.917 O 1.049 14 residues pruned to eliminate duplicates S: 9 9.715 1.752 0.428 0.833 0.875 0.625 N 1.177 9 residues pruned to eliminate duplicates T: 11 8.546 1.725 0.466 0.744 0.700 0.600 CB 1.227 11 residues pruned to eliminate duplicates U: 13 7.034 1.889 0.511 0.320 0.667 0.500 CB 1.301 9 residues pruned to eliminate duplicates V: 6 6.089 1.768 -0.007 0.657 1.000 0.600 N 1.340 W: 8 3.688 1.534 0.342 0.426 0.857 0.714 CB 0.853 X: 9 5.484 1.831 0.271 0.546 0.625 0.625 N 1.276 6 residues pruned to eliminate duplicates Y: 6 3.334 1.641 0.563 0.564 1.000 0.400 CB 0.546 Z: 12 3.552 1.551 0.280 0.250 0.727 0.455 CB 0.989 Z: 7 4.179 1.701 0.323 0.205 0.833 0.500 N 1.290 Z: 9 9.425 1.827 0.365 0.819 0.875 0.625 CB 1.158 10 residues pruned to eliminate duplicates Z: 12 11.803 1.703 0.240 0.838 1.000 0.727 CB 1.260 11 residues pruned to eliminate duplicates 10 1.436 1.357 0.103 0.247 0.667 0.333 CB 0.643 ? Z: 6 3.037 1.493 0.275 0.512 0.600 0.600 N 1.175 Z: 6 3.203 1.424 0.351 0.299 0.800 0.400 O 1.166 Z: 10 7.855 1.863 -0.028 0.806 0.889 0.778 CB 1.246 9 residues pruned to eliminate duplicates Z: 6 4.340 1.322 0.277 0.511 1.000 0.800 CB 1.137 Z: 6 3.616 1.686 0.512 0.304 0.800 0.400 N 0.986 Z: 14 7.595 1.568 0.634 0.295 0.846 0.462 N 1.221 6 residues pruned to eliminate duplicates Z: 13 5.562 1.692 0.241 0.286 0.750 0.417 CB 1.297 Z: 11 8.524 1.719 0.348 0.822 0.900 0.600 CB 0.978 10 residues pruned to eliminate duplicates Z: 15 6.800 1.731 0.473 0.200 0.786 0.500 CB 1.296 Z: 16 6.610 1.763 0.219 0.435 0.733 0.400 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 2.593 1.509 0.481 0.300 0.600 0.600 CB 1.082 6 residues pruned to eliminate duplicates 9 1.354 1.431 0.588 0.182 0.625 0.375 N 0.494 ? Z: 9 9.626 1.934 -0.028 0.835 1.000 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 7 3.691 1.502 0.641 0.495 0.500 0.167 CB 1.229 7 1.888 1.323 0.341 0.313 0.500 0.333 CB 1.068 ? Z: 6 4.062 1.800 0.172 0.722 1.000 0.800 CB 0.705 Using tripeptides from previous cycle as seeds Z: 8 4.936 1.736 0.441 0.358 0.714 0.143 CB 1.216 Z: 6 7.275 1.702 0.349 0.717 1.000 0.600 CB 1.164 6 residues pruned to eliminate duplicates Z: 7 2.719 1.691 0.350 0.164 0.667 0.333 CB 1.099 5 residues pruned to eliminate duplicates Z: 9 4.173 1.520 0.663 0.367 0.625 0.500 CB 1.078 9 residues pruned to eliminate duplicates Z: 9 4.900 1.633 0.300 0.387 0.875 0.250 CB 1.052 10 residues pruned to eliminate duplicates Z: 8 4.524 1.522 0.173 0.348 0.857 0.571 O 1.317 Z: 6 3.220 1.672 -0.002 0.298 0.800 0.800 CB 1.353 6 residues pruned to eliminate duplicates Z: 11 7.797 1.873 0.029 0.793 0.800 0.800 CB 1.236 11 residues pruned to eliminate duplicates Z: 11 9.518 1.851 0.086 0.813 0.900 0.600 CB 1.267 10 residues pruned to eliminate duplicates Z: 9 9.654 1.991 0.033 0.873 1.000 0.750 CB 1.209 10 residues pruned to eliminate duplicates Z: 8 9.242 1.925 0.151 0.775 1.000 0.571 CB 1.236 8 residues pruned to eliminate duplicates Z: 10 10.060 2.020 0.108 0.754 0.889 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 10 9.980 1.950 0.168 0.717 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 9 10.324 1.945 0.106 0.886 1.000 1.000 CB 1.224 9 residues pruned to eliminate duplicates Z: 12 6.459 1.756 0.200 0.611 0.818 0.455 CB 1.017 12 residues pruned to eliminate duplicates Z: 6 5.807 1.978 0.264 0.412 0.800 0.600 N 1.423 6 residues pruned to eliminate duplicates Z: 7 9.747 2.023 0.638 0.451 0.833 0.667 N 1.516 25 residues pruned to eliminate duplicates Z: 8 9.183 1.826 0.629 0.513 0.857 0.714 N 1.344 8 residues pruned to eliminate duplicates Z: 14 12.853 1.609 0.587 0.695 0.923 0.615 O 1.265 15 residues pruned to eliminate duplicates Z: 12 6.573 1.579 0.423 0.670 0.727 0.455 N 1.037 12 residues pruned to eliminate duplicates Z: 20 9.942 1.772 0.435 0.493 0.737 0.421 CB 1.226 18 residues pruned to eliminate duplicates Z: 10 7.748 1.716 0.302 0.676 0.778 0.778 O 1.263 10 residues pruned to eliminate duplicates Z: 16 7.939 1.713 0.377 0.455 0.800 0.400 CB 1.137 16 residues pruned to eliminate duplicates Z: 11 6.626 1.604 0.363 0.610 0.800 0.600 N 1.079 11 residues pruned to eliminate duplicates Z: 19 11.009 1.773 0.342 0.551 0.889 0.556 N 1.167 20 residues pruned to eliminate duplicates Z: 13 9.394 1.537 0.551 0.827 1.000 0.417 CB 0.857 12 residues pruned to eliminate duplicates Z: 12 10.569 1.603 0.652 0.832 0.818 0.364 N 1.104 13 residues pruned to eliminate duplicates Z: 13 9.145 1.602 0.482 0.736 0.917 0.500 CB 0.982 12 residues pruned to eliminate duplicates Z: 8 6.427 1.514 0.408 0.795 1.000 0.429 N 0.880 Z: 9 6.492 1.598 0.106 0.576 1.000 0.625 O 1.207 8 residues pruned to eliminate duplicates Z: 8 7.134 1.728 0.169 0.533 1.000 0.571 N 1.293 8 residues pruned to eliminate duplicates Z: 11 6.396 1.427 0.256 0.590 0.900 0.700 N 1.150 5 residues pruned to eliminate duplicates Z: 6 3.548 1.571 0.013 0.742 0.800 0.600 CB 1.003 6 residues pruned to eliminate duplicates Z: 10 7.335 1.562 0.273 0.606 0.889 0.667 N 1.251 12 residues pruned to eliminate duplicates Z: 6 4.358 1.627 0.752 0.642 0.800 0.400 CB 0.748 5 residues pruned to eliminate duplicates Z: 9 4.071 1.606 0.251 0.402 0.625 0.375 CB 1.271 Z: 7 5.757 1.831 0.610 0.494 0.667 0.333 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 6.874 2.055 0.518 0.272 0.667 0.333 CB 1.748 5 residues pruned to eliminate duplicates Z: 10 6.213 1.898 0.067 0.441 0.667 0.333 CB 1.631 9 residues pruned to eliminate duplicates Z: 7 5.841 1.842 0.263 0.311 1.000 0.667 O 1.264 8 residues pruned to eliminate duplicates Z: 6 8.143 2.037 0.452 0.430 0.800 0.400 N 1.656 6 residues pruned to eliminate duplicates Z: 17 10.058 1.914 0.268 0.376 0.875 0.438 CB 1.351 17 residues pruned to eliminate duplicates Z: 6 3.486 1.827 -0.066 0.442 1.000 0.200 CB 0.970 6 residues pruned to eliminate duplicates Z: 10 5.297 2.000 0.120 0.357 0.778 0.444 CB 1.183 10 residues pruned to eliminate duplicates Z: 17 5.271 1.790 0.176 0.263 0.750 0.250 CB 1.094 16 residues pruned to eliminate duplicates Z: 10 11.230 1.701 0.504 0.558 1.000 0.222 CB 1.382 9 residues pruned to eliminate duplicates Z: 11 6.294 1.768 0.247 0.446 0.800 0.400 CB 1.193 11 residues pruned to eliminate duplicates Z: 10 10.945 1.849 0.430 0.532 1.000 0.667 N 1.337 10 residues pruned to eliminate duplicates Z: 10 9.782 1.798 0.636 0.568 0.889 0.333 N 1.168 10 residues pruned to eliminate duplicates Z: 11 6.841 1.682 0.569 0.570 0.800 0.400 N 0.957 11 residues pruned to eliminate duplicates Z: 11 7.166 1.738 0.456 0.520 0.800 0.500 CB 1.097 11 residues pruned to eliminate duplicates Z: 10 4.702 1.659 0.638 0.246 0.778 0.222 CB 0.994 101 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 10 E: 14 F: 20 G: 14 H: 22 CC for partial structure against native data = 14.75 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.435, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 981 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.184 1.621 0.041 0.699 0.833 0.667 N 1.013 B: 8 3.784 1.528 0.287 0.243 0.857 0.429 CB 1.142 C: 10 8.927 1.861 0.263 0.770 0.778 0.556 CB 1.281 D: 6 2.528 1.462 0.629 0.344 0.600 0.400 CB 0.937 E: 7 6.986 1.923 0.022 0.773 1.000 0.833 CB 1.141 F: 9 7.476 1.745 0.024 0.661 1.000 0.500 CB 1.274 G: 8 5.686 1.905 -0.076 0.741 0.857 0.714 CB 1.148 8 residues pruned to eliminate duplicates H: 6 3.282 1.685 0.461 0.283 0.600 0.600 CB 1.270 I: 9 5.112 1.607 0.395 0.348 1.000 0.500 N 0.951 J: 8 11.957 1.995 0.510 0.835 0.857 0.714 CB 1.311 9 residues pruned to eliminate duplicates K: 9 2.850 1.491 0.567 0.182 0.625 0.375 N 1.012 L: 12 3.251 1.369 0.339 0.250 0.636 0.545 CB 1.120 M: 6 3.489 1.883 0.336 0.355 0.600 0.600 CB 1.209 N: 6 5.957 1.855 0.254 0.451 1.000 0.400 CB 1.204 O: 9 5.082 1.628 0.978 0.283 0.875 0.625 CB 0.814 P: 10 5.943 1.565 0.398 0.648 0.778 0.444 CB 1.015 Q: 8 8.054 1.836 0.578 0.756 0.714 0.714 N 1.171 8 residues pruned to eliminate duplicates R: 8 3.333 1.611 -0.029 0.643 0.857 0.714 CB 0.822 8 residues pruned to eliminate duplicates S: 10 3.870 1.491 -0.020 0.399 0.889 0.667 CB 1.105 T: 7 2.348 1.538 0.031 0.419 0.667 0.500 CB 0.986 7 residues pruned to eliminate duplicates U: 12 12.237 1.708 0.414 0.829 0.909 0.545 CB 1.264 10 residues pruned to eliminate duplicates V: 7 4.594 1.857 0.619 0.233 0.667 0.500 CB 1.276 W: 7 6.102 1.784 0.065 0.698 1.000 1.000 CB 1.095 7 residues pruned to eliminate duplicates X: 12 5.601 1.904 0.145 0.407 0.727 0.545 CB 1.174 17 residues pruned to eliminate duplicates Y: 12 8.078 1.882 0.233 0.341 0.818 0.273 CB 1.526 12 residues pruned to eliminate duplicates Z: 6 2.283 1.372 0.824 0.169 0.800 0.400 O 0.762 Z: 13 3.292 1.441 0.456 0.137 0.667 0.333 CB 1.067 Z: 6 3.186 1.424 0.311 0.473 0.800 0.600 CB 0.980 Z: 6 2.999 1.459 0.664 0.572 0.800 0.400 CB 0.644 6 residues pruned to eliminate duplicates Z: 6 6.262 1.580 0.854 0.713 0.800 0.800 CB 0.985 Z: 10 3.073 1.297 0.367 0.278 0.778 0.556 CB 0.955 7 1.158 1.281 0.098 0.254 0.500 0.333 N 0.892 ? Z: 7 3.396 1.522 0.353 0.271 0.833 0.500 CB 1.048 Z: 6 4.328 1.220 0.418 0.582 1.000 0.600 CB 1.034 Z: 8 3.109 1.626 0.494 0.329 0.714 0.571 CB 0.817 8 residues pruned to eliminate duplicates Z: 7 3.313 1.494 0.438 0.503 0.667 0.500 CB 0.941 Z: 6 2.809 1.802 0.009 0.204 0.800 0.400 CB 1.227 Z: 9 8.005 1.586 0.810 0.679 0.750 0.500 CB 1.115 6 residues pruned to eliminate duplicates Z: 7 3.276 1.567 0.274 0.380 1.000 0.833 N 0.761 Using tripeptides from previous cycle as seeds Z: 8 3.975 1.502 0.391 0.711 0.857 0.571 CB 0.693 Z: 8 6.117 1.582 0.528 0.793 1.000 0.571 CB 0.740 8 residues pruned to eliminate duplicates Z: 7 7.938 1.695 0.608 0.828 0.833 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 6 2.750 1.302 0.445 0.439 1.000 0.800 CB 0.696 5 residues pruned to eliminate duplicates Z: 6 8.036 1.797 0.320 0.525 1.000 0.200 CB 1.478 Z: 9 6.418 1.723 0.445 0.382 0.875 0.125 CB 1.180 6 residues pruned to eliminate duplicates Z: 10 7.967 1.955 0.126 0.748 0.889 0.556 CB 1.087 10 residues pruned to eliminate duplicates Z: 10 10.692 1.949 0.393 0.754 0.889 0.667 CB 1.178 9 residues pruned to eliminate duplicates Z: 10 9.462 1.814 0.251 0.730 0.889 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 11 10.296 1.902 0.289 0.725 0.900 0.700 CB 1.204 11 residues pruned to eliminate duplicates Z: 10 9.600 1.923 0.334 0.695 0.778 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 10 11.441 1.949 0.505 0.776 0.889 0.667 CB 1.147 10 residues pruned to eliminate duplicates Z: 9 7.420 1.920 0.448 0.615 0.750 0.500 CB 1.128 9 residues pruned to eliminate duplicates Z: 10 11.925 2.010 0.349 0.723 0.889 0.667 CB 1.348 10 residues pruned to eliminate duplicates Z: 9 4.473 1.610 0.562 0.237 0.875 0.375 CB 0.975 Z: 6 7.585 1.721 0.221 0.530 1.000 0.400 O 1.567 Z: 6 4.700 1.614 0.174 0.329 1.000 0.600 O 1.339 6 residues pruned to eliminate duplicates Z: 7 5.634 1.850 0.196 0.328 0.833 0.500 N 1.506 7 residues pruned to eliminate duplicates Z: 10 7.214 1.919 0.435 0.399 0.778 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 6 6.560 1.917 0.398 0.671 0.800 0.800 CB 1.168 6 residues pruned to eliminate duplicates Z: 14 9.993 1.849 0.319 0.462 0.846 0.615 N 1.396 16 residues pruned to eliminate duplicates Z: 7 4.076 1.765 0.280 0.485 1.000 0.667 CB 0.747 7 residues pruned to eliminate duplicates Z: 9 6.169 1.856 0.576 0.333 0.750 0.375 CB 1.194 9 residues pruned to eliminate duplicates Z: 10 8.691 1.919 0.411 0.437 0.889 0.556 CB 1.284 10 residues pruned to eliminate duplicates Z: 14 10.837 1.893 0.405 0.520 0.846 0.615 CB 1.309 14 residues pruned to eliminate duplicates Z: 12 11.448 1.952 0.511 0.549 0.909 0.636 CB 1.228 12 residues pruned to eliminate duplicates Z: 10 7.875 1.961 0.333 0.382 0.778 0.333 N 1.463 10 residues pruned to eliminate duplicates Z: 16 10.308 1.792 0.155 0.566 0.933 0.533 CB 1.292 16 residues pruned to eliminate duplicates Z: 13 10.277 1.936 0.273 0.496 0.917 0.583 CB 1.318 13 residues pruned to eliminate duplicates Z: 11 7.360 1.819 0.065 0.567 0.800 0.300 CB 1.408 11 residues pruned to eliminate duplicates Z: 19 10.847 1.793 0.336 0.556 0.833 0.500 CB 1.213 19 residues pruned to eliminate duplicates Z: 11 6.859 1.671 0.327 0.624 0.900 0.500 CB 0.968 11 residues pruned to eliminate duplicates Z: 8 3.731 1.542 0.066 0.504 0.857 0.571 CB 0.998 8 residues pruned to eliminate duplicates Z: 7 6.260 1.571 0.865 0.818 0.833 0.833 N 0.794 7 residues pruned to eliminate duplicates Z: 8 4.567 1.552 0.649 0.713 0.714 0.571 N 0.779 8 residues pruned to eliminate duplicates Z: 12 5.367 1.712 0.453 0.495 0.636 0.182 N 1.027 13 residues pruned to eliminate duplicates Z: 6 6.376 1.663 0.228 0.619 1.000 0.600 N 1.248 Z: 10 7.440 1.665 0.592 0.374 0.889 0.444 CB 1.205 6 residues pruned to eliminate duplicates Z: 6 6.438 1.597 0.317 0.753 1.000 0.600 N 1.093 6 residues pruned to eliminate duplicates Z: 8 10.205 1.616 0.432 0.770 1.000 0.571 N 1.313 8 residues pruned to eliminate duplicates Z: 9 5.822 1.753 0.113 0.488 0.750 0.500 CB 1.423 9 residues pruned to eliminate duplicates Z: 8 5.491 1.724 0.046 0.543 0.857 0.571 CB 1.287 8 residues pruned to eliminate duplicates Z: 7 4.190 1.881 0.133 0.497 0.667 0.333 CB 1.208 7 residues pruned to eliminate duplicates Z: 8 3.512 1.683 -0.060 0.642 1.000 0.714 CB 0.735 8 residues pruned to eliminate duplicates Z: 11 7.000 1.721 0.339 0.508 0.800 0.600 CB 1.190 9 residues pruned to eliminate duplicates Z: 8 4.782 1.427 0.763 0.504 0.857 0.429 CB 0.834 8 residues pruned to eliminate duplicates Z: 21 7.463 1.757 0.067 0.317 0.800 0.450 CB 1.361 10 residues pruned to eliminate duplicates Z: 6 4.553 1.909 0.181 0.459 0.600 0.200 CB 1.568 6 residues pruned to eliminate duplicates Z: 11 9.193 1.822 0.388 0.370 0.800 0.500 CB 1.651 12 residues pruned to eliminate duplicates Z: 6 9.817 1.861 0.693 0.333 1.000 0.600 CA 1.672 Z: 11 8.176 1.892 0.329 0.340 0.800 0.500 N 1.530 17 residues pruned to eliminate duplicates Z: 8 3.641 1.988 0.346 0.287 0.571 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 11 5.143 2.093 0.001 0.362 0.700 0.400 CB 1.287 11 residues pruned to eliminate duplicates Z: 18 4.372 1.981 0.018 0.195 0.706 0.235 CB 1.072 31 residues pruned to eliminate duplicates Z: 12 5.022 1.920 0.193 0.265 0.636 0.182 CB 1.359 12 residues pruned to eliminate duplicates Z: 9 4.995 2.018 0.041 0.349 0.750 0.375 CB 1.319 9 residues pruned to eliminate duplicates Z: 13 3.325 1.835 -0.091 0.210 0.667 0.250 CB 1.215 13 residues pruned to eliminate duplicates Z: 8 4.832 2.063 0.203 0.329 0.714 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 8 3.920 2.111 0.078 0.402 0.714 0.286 CB 1.010 8 residues pruned to eliminate duplicates Z: 8 3.996 2.052 -0.061 0.392 1.000 0.429 CB 0.879 8 residues pruned to eliminate duplicates Z: 8 3.132 1.647 0.362 0.161 0.714 0.286 O 1.117 111 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 8 D: 7 E: 13 F: 6 G: 19 H: 10 I: 23 J: 8 CC for partial structure against native data = 16.00 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.439, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 976 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.269 1.849 0.370 0.211 0.500 0.375 CB 1.284 B: 6 3.095 1.709 -0.203 0.440 1.000 0.400 CB 1.081 C: 6 2.792 1.438 0.779 0.353 0.600 0.400 C 0.954 D: 8 5.145 1.861 -0.227 0.731 0.857 0.714 CB 1.280 E: 9 8.312 1.931 -0.079 0.841 0.875 0.750 CB 1.409 F: 10 5.490 1.641 0.072 0.653 0.889 0.667 CB 1.016 G: 11 8.062 1.772 0.085 0.702 0.900 0.500 CB 1.226 10 residues pruned to eliminate duplicates H: 10 6.347 1.534 0.335 0.749 0.889 0.444 CB 0.931 I: 13 7.770 1.611 0.360 0.704 0.750 0.250 CB 1.134 21 residues pruned to eliminate duplicates J: 6 4.051 1.949 0.055 0.337 0.600 0.400 CB 1.754 K: 7 5.311 1.774 0.447 0.430 0.833 0.333 CB 1.091 L: 6 4.850 1.564 0.361 0.659 0.800 0.600 CB 1.099 M: 12 10.736 1.631 0.381 0.821 0.909 0.636 O 1.197 12 residues pruned to eliminate duplicates N: 13 3.726 1.511 0.298 0.235 0.667 0.333 CB 1.118 O: 6 5.800 1.798 0.065 0.593 0.800 0.600 N 1.549 P: 7 2.096 1.508 0.354 0.324 0.667 0.333 CB 0.763 6 1.984 1.471 0.161 0.444 0.600 0.400 O 0.917 ? Q: 13 8.429 1.579 0.209 0.763 1.000 0.500 CB 1.009 12 residues pruned to eliminate duplicates R: 7 2.212 1.751 -0.025 0.095 0.667 0.333 CB 1.333 S: 11 6.974 1.621 0.553 0.433 1.000 0.500 CB 0.939 T: 10 2.985 1.497 0.733 0.244 0.556 0.222 CB 0.928 U: 7 2.692 1.685 -0.080 0.383 0.833 0.500 CB 0.964 V: 6 3.342 1.317 0.241 0.682 0.800 0.800 O 0.967 W: 6 2.822 1.407 0.718 0.301 0.600 0.400 CB 1.087 X: 6 3.768 1.393 0.584 0.424 0.800 0.600 N 1.033 Y: 7 5.951 1.651 0.559 0.380 1.000 0.500 CB 1.074 Z: 7 8.492 1.572 0.594 0.749 1.000 0.500 CB 1.108 Z: 7 2.848 1.490 0.688 0.567 0.833 0.667 CB 0.520 Z: 11 8.966 1.550 0.198 0.788 1.000 0.600 N 1.185 11 residues pruned to eliminate duplicates Z: 7 2.107 1.467 0.188 0.315 0.833 0.500 N 0.727 Z: 12 4.470 1.609 0.461 0.232 0.636 0.273 N 1.231 7 residues pruned to eliminate duplicates Z: 7 2.945 1.736 0.100 0.263 0.667 0.333 CB 1.238 Z: 10 5.600 1.616 -0.010 0.718 1.000 0.556 CB 0.958 Z: 10 3.901 1.539 0.644 0.244 0.778 0.556 N 0.889 Using tripeptides from previous cycle as seeds Z: 10 5.530 1.497 0.802 0.286 0.889 0.444 N 0.978 Z: 6 8.965 1.779 0.726 0.798 0.800 0.600 CB 1.257 Z: 6 8.851 1.756 0.526 0.840 1.000 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 7 8.883 1.641 0.611 0.840 1.000 0.667 CB 1.024 6 residues pruned to eliminate duplicates Z: 7 6.986 1.656 0.675 0.693 0.833 0.500 N 1.034 6 residues pruned to eliminate duplicates Z: 7 6.341 1.661 0.900 0.812 0.667 0.500 CB 0.938 7 residues pruned to eliminate duplicates Z: 7 3.255 1.805 0.287 0.219 0.833 0.333 CB 0.955 13 residues pruned to eliminate duplicates Z: 6 3.422 1.500 0.384 0.480 1.000 0.800 N 0.752 Z: 8 8.104 1.555 0.730 0.434 1.000 0.429 CB 1.219 Z: 7 5.245 1.530 0.929 0.398 0.833 0.500 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 3.940 1.548 0.316 0.347 0.714 0.286 N 1.208 8 residues pruned to eliminate duplicates Z: 7 2.141 1.593 0.205 0.268 0.500 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 7 6.601 1.965 0.383 0.645 0.833 0.333 CB 1.039 7 residues pruned to eliminate duplicates Z: 10 9.320 1.867 0.283 0.791 0.778 0.556 CB 1.291 9 residues pruned to eliminate duplicates Z: 11 9.363 1.769 0.547 0.764 0.800 0.500 CB 1.070 10 residues pruned to eliminate duplicates Z: 10 6.343 1.714 0.385 0.694 0.778 0.444 CB 0.958 10 residues pruned to eliminate duplicates Z: 9 6.250 1.904 0.299 0.703 0.625 0.625 CB 1.188 9 residues pruned to eliminate duplicates Z: 11 7.204 1.876 0.252 0.628 0.700 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 12 10.506 1.867 0.184 0.657 0.909 0.636 CB 1.363 12 residues pruned to eliminate duplicates Z: 11 6.638 1.718 0.290 0.525 0.700 0.500 CB 1.320 11 residues pruned to eliminate duplicates Z: 6 3.940 1.541 0.609 0.561 0.600 0.400 O 1.116 5 residues pruned to eliminate duplicates Z: 13 11.940 1.776 0.639 0.686 0.750 0.583 CB 1.331 13 residues pruned to eliminate duplicates Z: 12 13.878 1.763 0.537 0.771 0.909 0.636 N 1.337 12 residues pruned to eliminate duplicates Z: 7 6.901 1.743 0.190 0.616 0.833 0.333 N 1.460 13 residues pruned to eliminate duplicates Z: 6 6.002 1.629 0.511 0.692 0.800 0.400 N 1.143 6 residues pruned to eliminate duplicates Z: 10 4.446 1.600 0.095 0.299 0.778 0.222 N 1.362 7 residues pruned to eliminate duplicates Z: 6 8.052 1.954 0.203 0.824 1.000 0.800 CB 1.157 7 residues pruned to eliminate duplicates Z: 15 10.904 1.932 0.246 0.510 0.786 0.571 O 1.525 14 residues pruned to eliminate duplicates Z: 7 8.674 1.951 0.221 0.518 1.000 0.833 CB 1.460 7 residues pruned to eliminate duplicates Z: 13 8.216 1.874 0.238 0.489 0.833 0.500 CB 1.241 13 residues pruned to eliminate duplicates Z: 11 7.255 1.930 0.235 0.383 0.800 0.400 CB 1.363 11 residues pruned to eliminate duplicates Z: 12 12.495 1.859 0.290 0.677 0.909 0.364 O 1.468 12 residues pruned to eliminate duplicates Z: 15 9.975 1.829 0.374 0.449 0.857 0.571 CB 1.305 15 residues pruned to eliminate duplicates Z: 15 12.889 1.912 0.513 0.499 0.857 0.643 N 1.391 15 residues pruned to eliminate duplicates Z: 12 4.582 1.780 0.103 0.474 0.636 0.182 N 1.135 12 residues pruned to eliminate duplicates Z: 14 10.683 1.904 0.376 0.550 0.846 0.462 CB 1.273 14 residues pruned to eliminate duplicates Z: 12 8.568 1.857 0.184 0.558 0.818 0.455 CB 1.358 12 residues pruned to eliminate duplicates Z: 22 12.509 1.789 0.315 0.603 0.905 0.476 CB 1.163 22 residues pruned to eliminate duplicates Z: 10 9.832 1.706 0.257 0.768 1.000 0.444 N 1.205 12 residues pruned to eliminate duplicates Z: 13 10.089 1.688 0.183 0.777 0.917 0.500 CB 1.246 11 residues pruned to eliminate duplicates Z: 14 11.805 1.572 0.523 0.777 0.923 0.462 N 1.160 13 residues pruned to eliminate duplicates Z: 6 5.656 1.661 0.955 0.586 1.000 0.200 CB 0.717 6 residues pruned to eliminate duplicates Z: 9 4.678 1.621 0.406 0.429 0.875 0.625 N 0.893 9 residues pruned to eliminate duplicates Z: 9 9.803 1.805 0.422 0.565 1.000 0.625 N 1.267 7 residues pruned to eliminate duplicates Z: 7 7.558 1.733 0.507 0.627 1.000 0.333 N 1.048 7 residues pruned to eliminate duplicates Z: 8 7.137 1.743 0.361 0.585 1.000 0.714 N 1.048 8 residues pruned to eliminate duplicates Z: 8 7.345 1.605 0.889 0.559 0.857 0.429 CB 1.008 7 residues pruned to eliminate duplicates Z: 16 7.714 1.558 0.360 0.378 0.933 0.467 N 1.147 16 residues pruned to eliminate duplicates Z: 8 3.646 1.560 -0.027 0.341 0.857 0.571 O 1.261 Z: 6 3.984 1.407 0.331 0.371 1.000 0.600 N 1.092 8 residues pruned to eliminate duplicates Z: 6 5.494 1.722 0.284 0.513 0.800 0.400 N 1.371 5 residues pruned to eliminate duplicates Z: 6 3.846 1.677 0.099 0.392 0.800 0.400 O 1.307 Z: 6 5.344 1.590 0.312 0.509 1.000 1.000 N 1.135 Z: 9 4.051 1.663 0.608 0.220 0.875 0.375 CB 0.850 Z: 6 2.476 1.593 1.060 0.100 0.400 0.200 CB 1.406 6 residues pruned to eliminate duplicates Z: 6 4.351 1.794 0.634 0.225 0.600 0.600 CB 1.526 7 residues pruned to eliminate duplicates Z: 10 4.762 1.639 0.615 0.211 0.778 0.333 CB 1.084 9 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 8 E: 6 F: 8 G: 13 H: 9 I: 21 J: 10 CC for partial structure against native data = 14.24 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.434, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 995 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 2.506 1.391 0.336 0.165 0.625 0.375 CB 1.148 B: 9 4.757 1.569 0.486 0.309 0.750 0.500 N 1.190 C: 10 6.092 1.634 0.282 0.696 0.778 0.667 CB 1.043 D: 19 5.033 1.742 0.295 0.312 0.556 0.278 CB 1.165 E: 12 10.976 1.746 0.394 0.786 0.818 0.545 CB 1.292 10 residues pruned to eliminate duplicates F: 10 6.026 1.904 -0.224 0.822 0.778 0.556 O 1.323 G: 9 3.352 1.566 0.317 0.278 0.625 0.625 N 1.181 H: 6 4.902 1.939 0.322 0.368 0.600 0.600 N 1.642 I: 13 6.290 1.571 0.120 0.699 0.833 0.333 CB 1.033 13 residues pruned to eliminate duplicates 6 1.434 1.714 -0.225 0.385 0.400 0.200 CB 1.363 ? J: 8 5.463 1.582 0.764 0.297 0.857 0.429 CB 1.084 K: 6 4.020 1.633 0.388 0.383 0.800 0.600 O 1.124 L: 6 2.127 1.545 -0.117 0.426 0.800 0.800 CB 0.942 M: 7 2.880 1.584 0.284 0.409 0.667 0.500 CB 0.954 N: 6 2.864 1.370 0.683 0.651 0.600 0.400 N 0.804 O: 7 4.891 1.678 0.154 0.857 1.000 0.833 CB 0.759 P: 6 10.353 1.938 0.506 0.777 1.000 0.800 N 1.242 Q: 9 3.092 1.599 0.127 0.353 0.625 0.500 CB 1.137 R: 11 7.672 1.777 -0.071 0.665 0.900 0.600 CB 1.402 11 residues pruned to eliminate duplicates S: 11 7.113 1.716 0.049 0.724 0.900 0.800 CB 1.134 11 residues pruned to eliminate duplicates T: 14 5.059 1.632 0.532 0.198 0.692 0.231 CB 1.162 8 residues pruned to eliminate duplicates U: 7 2.267 1.284 0.583 0.335 0.667 0.500 N 0.818 V: 6 2.596 1.597 -0.083 0.420 0.800 0.600 O 1.077 W: 7 6.336 1.608 0.395 0.741 1.000 0.500 CB 0.929 7 residues pruned to eliminate duplicates X: 8 4.456 1.488 -0.025 0.688 1.000 0.857 O 0.977 Y: 6 2.428 1.466 0.381 0.328 0.600 0.400 CB 1.080 6 1.134 1.207 0.093 0.346 0.600 0.400 N 0.757 ? Z: 6 2.054 1.149 0.603 0.413 0.800 0.400 CB 0.683 Z: 11 3.920 1.538 0.174 0.417 0.700 0.400 CB 1.070 Z: 9 2.518 1.622 0.323 0.218 0.750 0.500 CB 0.770 Z: 9 4.314 1.648 0.280 0.379 0.750 0.500 CB 1.097 Z: 6 4.430 1.529 0.576 0.348 0.800 0.200 CB 1.211 Z: 11 4.041 1.338 0.487 0.354 0.800 0.400 N 0.939 Z: 10 5.345 1.771 0.358 0.419 0.889 0.667 CB 0.906 Z: 6 2.426 1.512 -0.055 0.293 0.800 0.400 N 1.197 Z: 8 4.365 1.350 0.646 0.334 0.857 0.429 O 1.038 Z: 7 2.551 1.369 0.323 0.369 0.667 0.333 CB 0.993 Z: 8 3.823 1.643 0.037 0.620 0.857 0.857 CB 0.884 Z: 6 2.653 1.430 1.102 0.292 0.800 0.600 N 0.623 Z: 11 9.300 1.719 0.469 0.796 0.700 0.600 N 1.283 10 residues pruned to eliminate duplicates Z: 9 2.486 1.467 0.275 0.385 0.750 0.375 CB 0.708 Z: 10 7.067 1.873 0.384 0.618 0.778 0.556 CB 1.045 9 residues pruned to eliminate duplicates 6 1.369 1.283 0.325 0.475 0.600 0.400 N 0.615 ? Z: 6 2.482 1.337 0.507 0.452 0.800 0.600 N 0.723 6 0.975 1.444 -0.100 0.281 0.600 0.400 N 0.715 ? Using tripeptides from previous cycle as seeds Z: 8 6.929 1.882 0.221 0.399 0.857 0.143 N 1.479 8 residues pruned to eliminate duplicates Z: 8 5.151 1.960 -0.013 0.406 0.857 0.429 CB 1.296 8 residues pruned to eliminate duplicates Z: 8 4.759 1.894 0.170 0.269 0.857 0.286 CB 1.232 6 residues pruned to eliminate duplicates Z: 7 5.535 1.798 0.158 0.445 0.833 0.500 N 1.379 Z: 8 4.061 1.724 0.260 0.349 0.714 0.286 CB 1.165 8 residues pruned to eliminate duplicates Z: 9 3.655 1.603 0.058 0.259 0.875 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 12 4.334 1.625 0.487 0.122 0.727 0.273 CB 1.196 6 residues pruned to eliminate duplicates Z: 6 5.886 1.845 0.444 0.342 0.800 0.200 N 1.466 6 residues pruned to eliminate duplicates Z: 10 5.281 1.717 0.472 0.220 0.778 0.333 CB 1.243 Z: 8 4.522 1.652 0.396 0.381 0.857 0.429 CB 0.982 6 residues pruned to eliminate duplicates Z: 12 4.773 1.579 0.699 0.164 0.727 0.273 CB 1.111 12 residues pruned to eliminate duplicates Z: 12 4.694 1.626 0.740 0.226 0.636 0.091 CB 1.083 9 residues pruned to eliminate duplicates Z: 11 7.028 1.680 0.440 0.315 0.900 0.400 CB 1.252 11 residues pruned to eliminate duplicates Z: 9 4.153 1.712 0.463 0.211 0.625 0.000 N 1.319 9 residues pruned to eliminate duplicates Z: 8 8.193 1.621 0.510 0.798 0.857 0.571 N 1.137 Z: 8 3.610 1.604 0.291 0.621 0.714 0.286 CB 0.823 8 residues pruned to eliminate duplicates Z: 7 7.631 1.680 0.239 0.766 1.000 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 7 4.947 1.680 0.355 0.651 0.833 0.500 CB 0.925 7 residues pruned to eliminate duplicates Z: 7 3.361 1.743 0.411 0.273 0.667 0.333 N 1.082 5 residues pruned to eliminate duplicates Z: 6 7.513 1.698 0.638 0.855 1.000 0.800 N 0.892 6 residues pruned to eliminate duplicates Z: 8 2.003 1.596 0.062 0.232 0.714 0.143 CB 0.853 5 residues pruned to eliminate duplicates Z: 6 5.673 1.615 0.289 0.539 1.000 0.600 CB 1.173 8 residues pruned to eliminate duplicates Z: 6 10.450 1.798 0.555 0.670 1.000 0.400 CB 1.428 Z: 7 6.443 1.563 1.148 0.634 0.833 0.667 CB 0.829 7 residues pruned to eliminate duplicates Z: 6 4.860 1.886 0.428 0.446 0.600 0.200 CB 1.421 6 residues pruned to eliminate duplicates Z: 7 2.799 1.716 0.675 0.224 0.500 0.000 CB 1.098 7 residues pruned to eliminate duplicates Z: 8 8.092 1.746 0.616 0.484 1.000 0.571 CB 1.102 6 residues pruned to eliminate duplicates Z: 12 10.373 1.834 0.383 0.698 0.818 0.636 CB 1.258 10 residues pruned to eliminate duplicates Z: 11 9.925 1.929 0.241 0.833 0.800 0.600 CB 1.229 11 residues pruned to eliminate duplicates Z: 12 8.916 1.803 0.225 0.738 0.818 0.545 CB 1.201 12 residues pruned to eliminate duplicates Z: 10 10.647 1.991 0.573 0.723 0.778 0.778 CB 1.191 10 residues pruned to eliminate duplicates Z: 9 8.666 2.017 0.344 0.734 0.750 0.500 CB 1.221 9 residues pruned to eliminate duplicates Z: 9 7.559 2.013 0.139 0.748 0.750 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 12 7.348 1.904 0.085 0.668 0.818 0.545 CB 1.122 12 residues pruned to eliminate duplicates Z: 11 8.089 1.858 0.396 0.731 0.700 0.600 CB 1.145 11 residues pruned to eliminate duplicates Z: 12 11.898 1.846 0.285 0.766 0.818 0.455 CB 1.460 12 residues pruned to eliminate duplicates Z: 14 11.680 1.830 0.430 0.636 0.846 0.538 CB 1.287 14 residues pruned to eliminate duplicates Z: 14 9.699 1.815 0.454 0.637 0.692 0.615 CB 1.296 14 residues pruned to eliminate duplicates Z: 7 4.459 1.754 0.322 0.351 0.667 0.333 N 1.385 Z: 6 9.356 1.735 0.648 0.718 0.800 0.400 O 1.502 Z: 9 5.558 1.835 0.202 0.328 0.750 0.250 N 1.435 15 residues pruned to eliminate duplicates Z: 10 9.605 2.102 0.452 0.409 0.778 0.667 CB 1.484 13 residues pruned to eliminate duplicates Z: 16 8.021 1.722 0.198 0.544 0.867 0.600 CB 1.110 16 residues pruned to eliminate duplicates Z: 18 10.933 1.848 0.360 0.499 0.824 0.471 CB 1.283 14 residues pruned to eliminate duplicates Z: 6 10.943 2.190 0.269 0.640 1.000 0.800 CB 1.545 10 residues pruned to eliminate duplicates Z: 10 7.359 1.828 0.173 0.610 0.889 0.556 CB 1.160 10 residues pruned to eliminate duplicates Z: 16 12.156 1.852 0.375 0.523 0.800 0.533 CB 1.506 16 residues pruned to eliminate duplicates Z: 15 10.515 1.889 0.222 0.472 0.857 0.714 CB 1.462 15 residues pruned to eliminate duplicates Z: 12 10.493 2.033 0.300 0.461 0.818 0.818 CB 1.522 12 residues pruned to eliminate duplicates Z: 16 8.556 1.954 0.274 0.403 0.800 0.533 CB 1.229 16 residues pruned to eliminate duplicates Z: 16 9.655 1.995 0.190 0.429 0.800 0.467 CB 1.413 16 residues pruned to eliminate duplicates Z: 14 7.561 1.848 0.313 0.477 0.692 0.462 CB 1.277 14 residues pruned to eliminate duplicates Z: 20 8.019 1.797 0.464 0.435 0.684 0.421 CB 1.094 26 residues pruned to eliminate duplicates Z: 14 7.783 1.747 0.303 0.482 0.846 0.308 N 1.141 14 residues pruned to eliminate duplicates Z: 20 11.049 1.841 0.295 0.518 0.789 0.632 N 1.324 20 residues pruned to eliminate duplicates Z: 30 8.304 1.642 0.414 0.396 0.724 0.138 CB 1.023 30 residues pruned to eliminate duplicates Z: 20 15.634 1.841 0.494 0.621 0.895 0.474 CB 1.299 20 residues pruned to eliminate duplicates Z: 8 6.263 1.469 0.577 0.574 0.857 0.429 CB 1.110 8 residues pruned to eliminate duplicates Z: 10 6.173 1.645 0.359 0.588 0.778 0.444 N 1.088 10 residues pruned to eliminate duplicates Z: 13 6.288 1.660 0.492 0.434 0.833 0.500 CB 0.942 8 residues pruned to eliminate duplicates Z: 7 11.741 1.849 0.599 0.770 1.000 0.667 N 1.277 11 residues pruned to eliminate duplicates Z: 6 7.990 1.909 0.557 0.672 1.000 0.400 N 1.026 6 residues pruned to eliminate duplicates Z: 10 8.749 1.872 0.527 0.502 1.000 0.667 CB 1.018 8 residues pruned to eliminate duplicates Z: 8 5.495 1.825 0.575 0.572 0.857 0.857 N 0.786 8 residues pruned to eliminate duplicates Z: 12 8.936 1.722 0.379 0.476 1.000 0.455 CB 1.163 10 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 14 D: 7 E: 8 F: 13 G: 7 H: 20 I: 11 J: 7 CC for partial structure against native data = 13.02 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.437, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 975 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.645 1.449 0.329 0.454 0.833 0.333 N 0.971 B: 17 4.879 1.662 0.372 0.193 0.688 0.438 CB 1.123 C: 11 6.996 1.684 0.183 0.824 0.800 0.600 CB 1.048 D: 10 11.286 1.804 0.265 0.876 0.889 0.667 O 1.348 E: 7 3.444 1.759 -0.056 0.472 0.667 0.333 N 1.306 F: 7 5.236 1.857 0.064 0.648 0.833 0.500 CB 1.131 G: 8 6.311 1.797 -0.036 0.833 0.857 0.714 CB 1.205 8 residues pruned to eliminate duplicates H: 10 8.704 1.775 -0.010 0.813 1.000 0.778 CB 1.257 I: 9 7.013 1.838 0.466 0.697 0.750 0.375 CB 1.025 9 residues pruned to eliminate duplicates J: 9 4.600 1.522 0.396 0.443 0.750 0.500 N 1.082 7 residues pruned to eliminate duplicates K: 6 3.149 1.748 0.112 0.387 0.600 0.600 N 1.361 6 1.404 1.516 0.017 0.390 0.600 0.600 CB 0.763 ? L: 7 6.649 1.867 0.182 0.826 0.833 0.833 CB 1.113 9 residues pruned to eliminate duplicates 6 1.440 1.701 -0.268 0.289 0.800 0.400 CB 0.820 ? M: 7 2.660 1.715 0.051 0.317 0.833 0.333 CB 0.885 N: 9 4.559 1.407 0.025 0.777 1.000 0.500 CB 0.875 O: 7 4.115 1.689 0.077 0.516 0.833 0.500 CB 1.091 P: 7 3.487 1.312 0.480 0.513 1.000 0.667 CB 0.724 Q: 10 4.825 1.477 0.331 0.726 0.889 0.444 CB 0.751 7 residues pruned to eliminate duplicates R: 6 11.125 1.967 0.518 0.769 1.000 1.000 N 1.312 S: 6 4.461 1.533 0.365 0.636 1.000 0.800 N 0.838 T: 11 6.247 1.623 0.288 0.643 0.900 0.700 CB 0.919 9 residues pruned to eliminate duplicates U: 12 14.283 1.791 0.326 0.823 1.000 0.455 N 1.371 10 residues pruned to eliminate duplicates V: 11 7.445 1.623 0.483 0.749 0.800 0.500 CB 0.979 10 residues pruned to eliminate duplicates W: 10 7.623 1.806 0.244 0.815 0.778 0.667 CB 1.106 9 residues pruned to eliminate duplicates X: 9 5.026 1.776 -0.205 0.855 0.875 0.875 CB 1.062 9 residues pruned to eliminate duplicates Y: 7 4.011 1.658 0.129 0.330 0.833 0.333 CB 1.263 Z: 7 2.998 1.559 0.216 0.534 0.833 0.500 CB 0.750 Z: 6 3.225 1.430 0.552 0.342 0.800 0.400 CB 0.964 Z: 10 4.712 1.630 0.446 0.344 0.667 0.556 CB 1.185 Z: 7 3.498 1.467 0.499 0.399 0.667 0.667 O 1.083 6 1.804 1.300 0.639 0.493 0.600 0.400 CB 0.635 ? Z: 6 8.348 1.726 0.457 0.760 1.000 1.000 CB 1.178 5 residues pruned to eliminate duplicates Z: 6 6.239 1.861 -0.087 0.796 1.000 0.800 N 1.267 6 residues pruned to eliminate duplicates Z: 6 2.381 1.320 0.898 0.447 0.600 0.400 O 0.748 5 residues pruned to eliminate duplicates Z: 9 4.931 1.701 0.410 0.400 0.875 0.500 N 0.923 9 residues pruned to eliminate duplicates 6 1.364 1.447 -0.314 0.283 0.800 0.400 CB 0.981 ? Z: 6 2.116 1.623 0.134 0.197 0.600 0.400 CB 1.230 Z: 7 2.456 1.429 -0.047 0.285 1.000 0.500 CB 0.938 5 residues pruned to eliminate duplicates Z: 11 3.785 1.469 0.205 0.417 0.700 0.500 CB 1.053 Z: 10 6.996 1.762 0.312 0.456 0.889 0.444 CB 1.187 Z: 7 4.670 1.480 0.502 0.875 1.000 1.000 CB 0.624 7 1.965 1.359 0.353 0.207 0.667 0.167 CB 0.926 ? Z: 8 5.815 1.620 0.921 0.691 0.857 0.714 CB 0.692 Z: 9 3.190 1.467 0.426 0.296 0.875 0.375 CB 0.774 Z: 7 5.652 1.650 0.538 0.490 0.833 0.667 CB 1.101 Z: 6 4.526 1.562 0.319 0.852 0.800 0.600 N 0.908 6 residues pruned to eliminate duplicates 9 1.586 1.603 0.168 0.308 0.500 0.375 CB 0.741 ? Z: 8 3.176 1.400 0.214 0.415 0.857 0.571 CB 0.900 Z: 9 3.643 1.441 0.513 0.288 0.750 0.500 CB 0.999 Z: 10 2.851 1.643 0.338 0.214 0.667 0.333 N 0.907 Using tripeptides from previous cycle as seeds Z: 8 7.058 1.569 0.346 0.730 0.857 0.571 N 1.198 Z: 9 4.725 1.417 0.591 0.639 0.750 0.250 CB 0.867 8 residues pruned to eliminate duplicates Z: 8 3.697 1.495 0.474 0.774 0.571 0.429 N 0.871 8 residues pruned to eliminate duplicates Z: 6 7.141 1.717 0.430 0.624 1.000 0.200 N 1.157 7 residues pruned to eliminate duplicates Z: 6 3.637 1.628 0.667 0.218 1.000 0.400 CB 0.835 Z: 6 3.951 1.841 0.115 0.256 0.800 0.400 CB 1.422 6 residues pruned to eliminate duplicates Z: 12 3.258 1.664 0.039 0.196 0.727 0.182 CB 1.122 7 residues pruned to eliminate duplicates Z: 14 7.201 1.709 0.522 0.304 0.769 0.308 CB 1.242 11 residues pruned to eliminate duplicates Z: 6 3.354 1.409 0.297 0.272 1.000 0.600 O 1.064 Z: 7 5.141 1.375 0.531 0.668 1.000 0.667 CB 0.854 Z: 6 5.687 1.665 0.363 0.676 1.000 0.400 CB 0.953 6 residues pruned to eliminate duplicates Z: 6 4.281 1.657 0.501 0.422 0.800 0.800 CB 1.043 6 residues pruned to eliminate duplicates Z: 6 6.661 1.793 0.151 0.703 1.000 0.600 CB 1.200 Z: 7 4.691 1.705 0.505 0.417 0.833 0.333 CB 0.976 9 residues pruned to eliminate duplicates Z: 7 6.967 1.578 0.909 0.460 1.000 0.500 CB 0.984 10 residues pruned to eliminate duplicates Z: 6 7.807 1.760 0.871 0.372 1.000 0.400 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 7.395 1.779 0.995 0.273 1.000 0.400 CB 1.205 6 residues pruned to eliminate duplicates Z: 8 11.149 1.995 0.464 0.852 0.857 0.857 CB 1.245 10 residues pruned to eliminate duplicates Z: 7 8.656 1.897 0.492 0.714 0.833 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 8 8.842 1.894 0.572 0.696 1.000 0.429 CB 0.939 8 residues pruned to eliminate duplicates Z: 8 9.700 1.919 0.279 0.850 1.000 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 11 7.010 1.752 0.049 0.736 0.900 0.500 CB 1.084 11 residues pruned to eliminate duplicates Z: 11 7.275 1.805 0.347 0.791 0.700 0.600 CB 1.047 11 residues pruned to eliminate duplicates Z: 10 9.047 1.851 0.423 0.792 0.778 0.778 CB 1.140 8 residues pruned to eliminate duplicates Z: 12 9.918 1.795 0.492 0.702 0.818 0.636 CB 1.136 11 residues pruned to eliminate duplicates Z: 13 8.918 1.771 0.390 0.662 0.833 0.667 CB 1.080 13 residues pruned to eliminate duplicates Z: 10 5.412 1.770 0.459 0.380 0.556 0.333 O 1.430 Z: 6 8.313 1.754 0.315 0.667 1.000 0.400 O 1.381 6 residues pruned to eliminate duplicates Z: 6 7.225 1.801 0.443 0.771 0.800 0.800 N 1.223 10 residues pruned to eliminate duplicates Z: 8 8.700 1.812 0.280 0.555 0.857 0.429 N 1.567 8 residues pruned to eliminate duplicates Z: 7 5.341 1.717 -0.034 0.851 1.000 0.833 CB 0.973 7 residues pruned to eliminate duplicates Z: 15 7.738 1.738 0.208 0.376 0.929 0.357 CB 1.210 10 residues pruned to eliminate duplicates Z: 7 8.987 1.656 0.559 0.841 1.000 0.833 CB 1.060 7 residues pruned to eliminate duplicates Z: 6 11.424 2.161 0.465 0.652 1.000 1.000 CB 1.401 7 residues pruned to eliminate duplicates Z: 9 7.725 1.851 0.512 0.556 0.750 0.625 CB 1.232 9 residues pruned to eliminate duplicates Z: 12 12.568 2.008 0.341 0.543 0.909 0.455 CB 1.484 13 residues pruned to eliminate duplicates Z: 13 7.429 1.963 0.212 0.355 0.750 0.500 CB 1.405 13 residues pruned to eliminate duplicates Z: 17 7.342 1.918 0.170 0.439 0.750 0.562 CB 1.162 17 residues pruned to eliminate duplicates Z: 6 2.288 1.861 -0.300 0.637 0.600 0.600 CB 1.151 4 residues pruned to eliminate duplicates Z: 11 7.574 1.817 0.097 0.777 0.700 0.700 N 1.345 11 residues pruned to eliminate duplicates Z: 13 4.525 1.662 0.367 0.315 0.667 0.250 CB 1.058 20 residues pruned to eliminate duplicates Z: 10 8.710 1.665 0.391 0.798 0.889 0.667 O 1.086 10 residues pruned to eliminate duplicates Z: 20 14.702 1.930 0.319 0.642 0.947 0.737 CB 1.225 20 residues pruned to eliminate duplicates Z: 11 13.968 1.806 0.371 0.808 1.000 0.700 N 1.363 12 residues pruned to eliminate duplicates Z: 13 13.714 1.699 0.349 0.857 1.000 0.667 CB 1.273 13 residues pruned to eliminate duplicates Z: 7 6.850 1.665 0.095 0.849 1.000 0.667 CB 1.137 5 residues pruned to eliminate duplicates Z: 12 13.028 1.776 0.432 0.796 0.909 0.727 N 1.311 12 residues pruned to eliminate duplicates Z: 13 11.248 1.796 0.459 0.811 0.750 0.583 CB 1.259 13 residues pruned to eliminate duplicates Z: 10 9.777 2.002 0.409 0.604 1.000 0.667 CB 1.046 15 residues pruned to eliminate duplicates Z: 6 10.774 1.952 0.608 0.750 1.000 0.800 N 1.228 6 residues pruned to eliminate duplicates Z: 11 9.617 1.924 0.445 0.544 1.000 0.700 CB 1.048 11 residues pruned to eliminate duplicates Z: 13 6.754 1.843 0.512 0.444 0.917 0.667 CB 0.809 13 residues pruned to eliminate duplicates Z: 10 10.994 1.985 0.593 0.630 1.000 0.667 CB 1.026 10 residues pruned to eliminate duplicates Z: 10 9.690 1.963 0.557 0.603 1.000 0.889 CB 0.958 10 residues pruned to eliminate duplicates 92 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 14 D: 6 E: 8 F: 12 G: 6 H: 21 I: 11 CC for partial structure against native data = 12.09 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.449, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 966 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 2.220 1.535 0.118 0.157 0.667 0.444 CB 0.983 B: 6 6.520 1.594 0.611 0.579 1.000 0.600 CB 1.052 C: 11 7.935 1.764 -0.020 0.851 1.000 0.900 CB 1.074 D: 6 4.222 1.641 0.224 0.397 1.000 0.600 N 1.048 E: 12 7.221 1.745 -0.021 0.733 0.818 0.545 O 1.264 F: 8 2.739 1.452 0.281 0.297 0.571 0.429 N 1.223 G: 7 5.378 1.652 0.300 0.699 0.833 0.833 CB 1.024 H: 8 4.099 1.835 -0.188 0.698 0.857 0.571 CB 1.012 I: 8 6.977 1.837 0.426 0.697 0.714 0.429 N 1.177 J: 7 2.379 1.340 0.978 0.243 0.500 0.500 O 0.987 K: 12 7.267 1.741 0.390 0.670 0.727 0.455 CB 1.064 8 residues pruned to eliminate duplicates L: 13 3.906 1.653 0.319 0.374 0.583 0.500 CB 1.014 M: 8 5.772 1.733 -0.085 0.870 1.000 0.714 CB 1.004 7 residues pruned to eliminate duplicates N: 6 4.366 1.593 0.187 0.460 0.800 0.600 N 1.344 O: 6 3.130 1.310 0.921 0.426 0.600 0.400 O 1.001 P: 6 2.614 1.711 -0.029 0.670 0.800 0.800 CB 0.752 Q: 7 2.293 1.558 0.260 0.322 0.500 0.333 CB 1.160 R: 9 3.925 1.480 0.402 0.337 0.750 0.500 CB 1.066 S: 10 9.937 1.804 0.170 0.760 0.889 0.333 N 1.402 9 residues pruned to eliminate duplicates T: 8 8.658 1.890 0.286 0.545 1.000 0.857 CB 1.288 U: 8 3.735 1.519 0.592 0.285 0.571 0.429 O 1.301 V: 7 3.250 1.570 0.422 0.692 0.833 0.500 CB 0.598 W: 10 7.525 1.677 0.584 0.361 0.889 0.778 N 1.234 10 residues pruned to eliminate duplicates X: 12 5.200 1.812 0.262 0.294 0.727 0.455 CB 1.187 6 residues pruned to eliminate duplicates Y: 9 6.091 1.880 0.346 0.556 0.875 0.750 CB 0.921 Z: 6 3.855 1.814 -0.195 0.783 0.800 0.800 CB 1.150 6 residues pruned to eliminate duplicates Z: 6 2.781 1.566 0.478 0.292 0.600 0.400 O 1.131 Z: 6 7.302 1.487 0.384 0.790 1.000 0.800 N 1.230 Z: 6 2.578 1.273 0.737 0.680 0.800 0.600 CB 0.552 Z: 8 3.669 1.415 0.798 0.250 0.714 0.429 N 1.016 8 residues pruned to eliminate duplicates Z: 6 6.509 1.802 0.353 0.436 0.800 0.800 O 1.594 6 residues pruned to eliminate duplicates Z: 6 7.042 1.825 0.466 0.822 0.800 0.400 CB 1.113 6 residues pruned to eliminate duplicates Z: 8 4.097 1.856 -0.198 0.684 0.857 0.571 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 3.194 1.571 0.324 0.294 0.625 0.500 CB 1.094 Z: 6 6.704 1.442 0.888 0.508 1.000 0.400 O 1.093 Z: 7 5.523 1.255 0.552 0.563 1.000 0.500 N 1.089 Z: 6 4.586 1.582 0.321 0.550 0.800 0.400 N 1.168 8 residues pruned to eliminate duplicates Z: 6 5.308 1.587 0.533 0.476 0.800 0.600 CA 1.250 Z: 7 9.787 1.802 0.462 0.819 1.000 0.833 N 1.150 7 residues pruned to eliminate duplicates Z: 7 3.614 1.661 0.104 0.399 0.833 0.667 CB 1.074 6 1.327 1.213 0.303 0.299 0.600 0.400 N 0.783 ? Z: 9 6.115 1.437 0.581 0.530 0.875 0.625 O 1.056 Using tripeptides from previous cycle as seeds Z: 11 7.533 1.897 0.370 0.245 0.800 0.400 O 1.536 11 residues pruned to eliminate duplicates Z: 7 4.241 1.683 -0.034 0.766 0.667 0.667 N 1.261 Z: 9 7.382 1.509 0.485 0.781 0.875 0.500 N 1.039 7 residues pruned to eliminate duplicates Z: 9 5.186 1.396 0.360 0.878 0.875 0.500 N 0.801 9 residues pruned to eliminate duplicates Z: 13 5.065 1.732 0.162 0.502 0.667 0.417 CB 1.087 13 residues pruned to eliminate duplicates Z: 7 5.890 1.836 0.055 0.496 1.000 0.333 CB 1.246 8 residues pruned to eliminate duplicates Z: 7 4.968 1.690 0.269 0.435 0.833 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 5.120 1.906 -0.060 0.389 1.000 0.400 CB 1.437 6 residues pruned to eliminate duplicates Z: 10 2.971 1.924 0.166 0.216 0.444 0.111 CB 1.387 10 residues pruned to eliminate duplicates Z: 13 4.443 1.705 0.174 0.250 0.750 0.333 CB 1.138 7 residues pruned to eliminate duplicates Z: 14 3.399 1.689 0.338 0.218 0.462 0.231 CB 1.259 11 residues pruned to eliminate duplicates Z: 8 5.214 1.494 0.448 0.416 1.000 0.714 CB 0.995 8 residues pruned to eliminate duplicates Z: 9 4.728 1.525 0.419 0.383 0.750 0.500 CB 1.166 Z: 12 6.265 1.603 0.370 0.345 0.818 0.273 N 1.244 17 residues pruned to eliminate duplicates Z: 7 6.136 1.612 0.524 0.602 0.833 0.667 CB 1.110 Z: 10 3.304 1.507 0.391 0.234 0.778 0.111 CB 0.921 9 residues pruned to eliminate duplicates Z: 6 5.472 1.581 0.815 0.433 1.000 0.200 CB 0.915 6 residues pruned to eliminate duplicates 6 1.613 1.583 0.413 0.157 0.600 0.400 CB 0.817 ? Z: 8 4.709 1.826 0.919 0.347 0.714 0.143 CB 0.839 8 residues pruned to eliminate duplicates Z: 8 8.314 1.869 0.249 0.572 1.000 0.429 CB 1.255 7 residues pruned to eliminate duplicates Z: 9 7.310 1.893 0.235 0.742 0.750 0.750 CB 1.187 9 residues pruned to eliminate duplicates Z: 12 4.853 1.728 0.076 0.330 0.818 0.364 CB 1.159 12 residues pruned to eliminate duplicates Z: 9 8.887 1.894 0.475 0.743 0.750 0.625 CB 1.207 9 residues pruned to eliminate duplicates Z: 10 9.633 1.914 0.313 0.639 0.889 0.556 CB 1.262 10 residues pruned to eliminate duplicates Z: 9 8.919 1.914 0.358 0.775 0.750 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 11 9.685 1.747 0.695 0.700 0.800 0.500 CB 1.077 12 residues pruned to eliminate duplicates Z: 10 10.144 1.859 0.239 0.820 0.889 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 13 8.587 1.734 0.467 0.673 0.750 0.667 CB 1.107 11 residues pruned to eliminate duplicates Z: 6 2.791 1.479 0.745 0.464 0.600 0.400 N 0.836 6 residues pruned to eliminate duplicates Z: 9 9.317 1.734 0.635 0.613 0.750 0.500 CB 1.391 7 residues pruned to eliminate duplicates Z: 8 7.983 1.661 0.748 0.538 1.000 0.429 CB 1.001 7 residues pruned to eliminate duplicates Z: 6 11.758 1.986 0.327 0.788 1.000 0.800 CB 1.549 8 residues pruned to eliminate duplicates Z: 7 7.178 1.721 0.449 0.620 0.833 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 9 7.748 1.918 0.160 0.484 1.000 0.625 CB 1.252 Z: 6 4.768 2.119 -0.097 0.494 1.000 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 15 10.461 1.983 0.276 0.548 0.786 0.714 CB 1.342 15 residues pruned to eliminate duplicates Z: 15 9.910 1.818 0.116 0.643 0.857 0.643 CB 1.332 15 residues pruned to eliminate duplicates Z: 16 8.418 1.875 0.123 0.501 0.867 0.333 CB 1.190 16 residues pruned to eliminate duplicates Z: 15 10.465 1.985 0.238 0.443 0.857 0.571 CB 1.408 15 residues pruned to eliminate duplicates Z: 7 3.592 1.796 0.025 0.658 0.667 0.333 CB 1.031 7 residues pruned to eliminate duplicates Z: 19 8.826 1.880 0.165 0.375 0.722 0.611 N 1.502 19 residues pruned to eliminate duplicates Z: 21 11.818 1.912 0.092 0.577 0.850 0.650 CB 1.384 21 residues pruned to eliminate duplicates Z: 19 10.817 1.983 0.119 0.552 0.889 0.833 CB 1.228 21 residues pruned to eliminate duplicates Z: 12 9.302 1.786 -0.077 0.752 1.000 0.455 N 1.359 12 residues pruned to eliminate duplicates Z: 11 10.014 1.838 0.063 0.730 1.000 0.700 N 1.317 11 residues pruned to eliminate duplicates Z: 8 3.772 1.716 0.182 0.595 0.714 0.286 N 0.898 8 residues pruned to eliminate duplicates Z: 7 6.151 1.656 0.018 0.813 1.000 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 7 3.856 1.729 0.099 0.789 0.667 0.500 N 0.965 7 residues pruned to eliminate duplicates Z: 20 11.239 1.908 0.239 0.530 0.789 0.368 N 1.341 20 residues pruned to eliminate duplicates Z: 6 7.083 1.887 0.239 0.826 1.000 0.800 N 1.022 6 residues pruned to eliminate duplicates Z: 10 9.518 1.975 0.320 0.573 1.000 0.667 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 11.225 2.008 0.562 0.682 1.000 0.800 CB 1.355 7 residues pruned to eliminate duplicates Z: 6 10.245 1.935 0.380 0.774 1.000 0.800 N 1.347 6 residues pruned to eliminate duplicates Z: 9 9.128 2.039 0.368 0.619 0.875 0.625 CB 1.181 16 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 10 D: 14 E: 20 F: 11 G: 17 H: 11 CC for partial structure against native data = 12.90 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.437, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.528, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 978 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 11.632 1.805 0.238 0.781 0.909 0.818 O 1.347 B: 6 16.741 1.988 0.837 0.857 1.000 0.800 N 1.511 C: 11 9.707 1.761 0.262 0.753 0.900 0.500 N 1.225 10 residues pruned to eliminate duplicates D: 6 8.707 1.891 0.227 0.874 1.000 1.000 N 1.221 E: 12 10.069 1.677 0.331 0.788 0.909 0.636 CB 1.162 12 residues pruned to eliminate duplicates F: 12 8.157 1.585 0.474 0.849 0.818 0.727 CB 0.954 G: 11 4.829 1.527 0.440 0.294 0.700 0.300 N 1.250 H: 6 5.806 1.544 0.580 0.529 1.000 0.600 CB 1.034 I: 6 2.673 1.647 -0.285 0.488 0.800 0.600 O 1.285 6 residues pruned to eliminate duplicates J: 8 3.906 1.650 0.319 0.324 0.714 0.286 CB 1.153 K: 15 12.152 1.642 0.394 0.783 1.000 0.643 N 1.106 15 residues pruned to eliminate duplicates L: 10 9.865 1.806 0.284 0.831 0.889 0.778 CB 1.198 M: 6 7.838 1.961 0.075 0.873 1.000 1.000 CB 1.211 N: 6 5.438 1.930 0.635 0.272 0.600 0.400 CB 1.665 6 residues pruned to eliminate duplicates O: 9 6.941 1.801 0.081 0.824 0.875 0.625 CB 1.088 9 residues pruned to eliminate duplicates P: 13 3.286 1.464 0.205 0.278 0.667 0.333 CB 1.037 Q: 7 6.940 1.818 0.029 0.768 1.000 0.833 CB 1.195 R: 12 8.018 1.814 0.156 0.749 0.909 0.727 CB 1.015 10 residues pruned to eliminate duplicates S: 7 2.883 1.590 0.007 0.480 0.667 0.333 CB 1.125 T: 7 4.484 1.481 0.360 0.615 1.000 0.667 CB 0.816 U: 9 6.453 1.604 0.218 0.522 0.875 0.500 CB 1.306 3 residues pruned to eliminate duplicates V: 6 3.988 1.784 0.442 0.294 0.600 0.200 CB 1.456 3 residues pruned to eliminate duplicates W: 6 2.356 1.486 0.506 0.495 1.000 0.400 CB 0.473 X: 9 6.334 1.617 0.377 0.732 0.750 0.500 CB 1.089 Y: 7 4.693 1.501 0.423 0.501 1.000 1.000 CB 0.897 Z: 13 5.703 1.745 0.084 0.737 0.917 0.667 CB 0.768 13 residues pruned to eliminate duplicates Z: 6 7.417 1.768 0.425 0.835 1.000 0.800 CB 0.986 6 residues pruned to eliminate duplicates Z: 8 4.200 1.762 -0.108 0.522 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 10 2.994 1.403 0.043 0.413 0.889 0.667 CB 0.841 Z: 6 4.857 1.563 0.304 0.746 0.800 0.400 CB 1.069 7 residues pruned to eliminate duplicates Z: 12 7.937 1.728 0.190 0.757 0.909 0.636 CB 1.018 12 residues pruned to eliminate duplicates Z: 6 5.088 1.393 0.524 0.773 1.000 0.800 N 0.842 4 residues pruned to eliminate duplicates Z: 7 2.635 1.569 0.158 0.178 0.667 0.500 CB 1.310 Z: 6 6.564 1.632 0.337 0.566 1.000 0.400 CB 1.262 Z: 9 7.058 1.927 0.126 0.868 0.875 0.875 CB 0.960 9 residues pruned to eliminate duplicates Z: 6 2.831 1.248 0.447 0.433 0.800 0.600 CB 0.939 Z: 7 2.253 1.384 0.257 0.374 0.667 0.333 N 0.908 Z: 6 4.517 1.430 0.521 0.582 1.000 0.400 N 0.859 Z: 7 2.017 1.305 0.316 0.360 0.667 0.333 N 0.836 Z: 6 4.463 1.889 0.379 0.255 0.800 0.400 CB 1.267 6 residues pruned to eliminate duplicates Z: 8 4.258 1.462 0.478 0.547 0.714 0.429 CB 0.996 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.768 1.639 0.512 0.354 0.800 0.400 N 0.996 Z: 6 3.839 1.664 0.106 0.515 0.800 0.400 CB 1.149 6 residues pruned to eliminate duplicates Z: 7 4.398 1.593 0.306 0.584 1.000 0.500 CB 0.796 6 residues pruned to eliminate duplicates Z: 6 4.335 1.614 -0.058 0.764 0.800 0.800 CB 1.261 7 residues pruned to eliminate duplicates Z: 8 7.710 1.592 0.160 0.829 1.000 0.857 CB 1.187 Z: 7 5.348 1.586 0.266 0.822 0.833 0.333 N 0.987 8 residues pruned to eliminate duplicates Z: 7 5.716 1.650 0.164 0.794 1.000 0.333 N 0.939 7 residues pruned to eliminate duplicates Z: 8 3.054 1.768 0.161 0.220 0.857 0.143 CB 0.911 Z: 6 3.450 1.598 0.099 0.456 0.800 0.400 CB 1.149 3 residues pruned to eliminate duplicates Z: 7 2.387 1.345 0.299 0.313 0.833 0.500 CB 0.823 Z: 12 7.758 1.653 0.075 0.797 0.909 0.636 CB 1.117 12 residues pruned to eliminate duplicates Z: 10 8.154 1.852 0.234 0.632 0.889 0.444 CB 1.182 10 residues pruned to eliminate duplicates Z: 10 10.887 1.818 0.225 0.859 1.000 0.778 CB 1.199 10 residues pruned to eliminate duplicates Z: 11 7.974 1.701 0.068 0.843 0.900 0.800 CB 1.148 10 residues pruned to eliminate duplicates Z: 11 9.548 1.758 0.149 0.778 0.900 0.500 CB 1.300 11 residues pruned to eliminate duplicates Z: 11 9.857 1.761 0.292 0.821 0.900 0.500 CB 1.152 11 residues pruned to eliminate duplicates Z: 11 9.864 1.816 0.209 0.823 0.900 0.700 CB 1.192 11 residues pruned to eliminate duplicates Z: 14 9.198 1.658 0.427 0.718 0.846 0.769 CB 1.047 11 residues pruned to eliminate duplicates Z: 15 9.692 1.731 0.465 0.643 0.857 0.643 CB 1.043 14 residues pruned to eliminate duplicates Z: 15 8.344 1.685 0.329 0.691 0.786 0.643 CB 1.064 15 residues pruned to eliminate duplicates Z: 7 2.992 1.660 0.361 0.373 0.667 0.333 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 8.824 2.073 0.281 0.849 1.000 0.800 CB 1.102 6 residues pruned to eliminate duplicates Z: 6 10.991 2.027 0.261 0.875 1.000 1.000 CB 1.399 6 residues pruned to eliminate duplicates Z: 18 12.879 1.890 0.537 0.424 0.824 0.471 CB 1.413 23 residues pruned to eliminate duplicates Z: 10 7.469 1.769 0.267 0.670 1.000 0.778 CB 0.949 10 residues pruned to eliminate duplicates Z: 19 14.195 1.983 0.062 0.643 0.944 0.778 CB 1.471 19 residues pruned to eliminate duplicates Z: 18 12.727 1.937 0.429 0.554 0.765 0.647 CB 1.383 18 residues pruned to eliminate duplicates Z: 15 8.650 2.026 0.092 0.471 0.857 0.643 CB 1.256 14 residues pruned to eliminate duplicates Z: 11 12.415 1.830 0.381 0.767 1.000 0.500 N 1.226 11 residues pruned to eliminate duplicates Z: 18 9.279 1.876 0.194 0.381 0.882 0.412 CB 1.292 16 residues pruned to eliminate duplicates Z: 14 10.028 1.763 0.002 0.825 0.923 0.769 O 1.288 14 residues pruned to eliminate duplicates Z: 17 6.384 1.800 0.078 0.351 0.812 0.562 CB 1.189 17 residues pruned to eliminate duplicates Z: 8 6.526 1.984 -0.056 0.731 0.857 0.714 N 1.248 8 residues pruned to eliminate duplicates Z: 19 13.462 1.921 0.210 0.597 0.889 0.611 CB 1.400 19 residues pruned to eliminate duplicates Z: 19 9.544 1.883 0.096 0.521 0.889 0.556 N 1.201 19 residues pruned to eliminate duplicates Z: 17 9.548 1.909 0.325 0.492 0.812 0.438 CB 1.171 17 residues pruned to eliminate duplicates Z: 24 12.908 1.749 0.260 0.558 0.870 0.522 CB 1.328 24 residues pruned to eliminate duplicates Z: 7 6.976 1.772 0.218 0.810 0.833 0.333 CB 1.209 6 residues pruned to eliminate duplicates Z: 13 9.588 1.769 -0.024 0.745 0.917 0.583 N 1.405 13 residues pruned to eliminate duplicates Z: 6 10.689 2.004 0.407 0.819 1.000 0.800 N 1.285 Z: 6 9.519 1.942 0.354 0.732 1.000 1.000 N 1.314 6 residues pruned to eliminate duplicates Z: 6 7.026 1.972 0.308 0.733 0.800 0.800 N 1.235 6 residues pruned to eliminate duplicates Z: 8 2.876 1.953 0.329 0.372 0.857 0.571 CB 0.561 5 residues pruned to eliminate duplicates Z: 7 8.497 2.022 0.263 0.663 1.000 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 16 8.232 1.879 0.238 0.433 0.933 0.600 CB 1.050 13 residues pruned to eliminate duplicates Z: 6 2.717 1.667 0.571 0.455 0.600 0.200 CB 0.809 Z: 12 5.001 1.681 0.795 0.198 0.636 0.273 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 4.485 1.710 0.168 0.604 0.800 0.800 CB 1.137 Z: 8 3.970 1.358 0.294 0.548 0.857 0.714 N 0.951 8 residues pruned to eliminate duplicates Z: 8 10.729 1.809 0.738 0.527 1.000 0.286 N 1.256 8 residues pruned to eliminate duplicates Z: 10 13.540 1.868 0.681 0.580 0.889 0.667 CB 1.498 18 residues pruned to eliminate duplicates Z: 9 9.033 1.674 0.700 0.770 0.875 0.750 CB 1.010 9 residues pruned to eliminate duplicates Z: 8 8.646 1.762 0.565 0.730 0.857 0.714 CB 1.124 8 residues pruned to eliminate duplicates Z: 6 8.522 2.098 0.553 0.471 0.800 0.400 CB 1.505 6 residues pruned to eliminate duplicates Z: 6 5.827 2.041 0.223 0.421 0.800 0.200 CB 1.416 6 residues pruned to eliminate duplicates Z: 10 5.581 1.692 0.332 0.498 0.667 0.333 CB 1.240 10 residues pruned to eliminate duplicates Z: 7 3.713 1.860 -0.158 0.234 0.833 0.167 CB 1.581 Z: 6 2.238 1.406 0.288 0.284 0.600 0.200 CA 1.176 6 residues pruned to eliminate duplicates Z: 6 5.440 1.753 0.304 0.364 1.000 0.600 CB 1.232 80 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 8 E: 11 F: 24 G: 10 H: 6 CC for partial structure against native data = 10.81 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.426, Connect. = 0.617 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 994 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.717 1.855 0.298 0.684 0.833 0.833 N 1.327 B: 7 4.125 1.573 0.319 0.703 0.833 0.833 CB 0.810 C: 9 4.353 1.563 0.232 0.434 0.750 0.375 CB 1.141 D: 8 7.377 1.951 0.051 0.795 0.857 0.857 N 1.224 E: 9 8.701 1.763 0.135 0.715 1.000 0.625 CB 1.266 6 residues pruned to eliminate duplicates F: 8 6.560 1.788 0.246 0.759 0.857 0.714 CB 1.031 G: 10 6.615 1.830 0.408 0.688 0.667 0.444 N 1.080 10 residues pruned to eliminate duplicates H: 7 6.465 1.645 0.044 0.859 1.000 0.833 CB 1.132 6 residues pruned to eliminate duplicates I: 7 6.891 1.880 0.049 0.835 1.000 1.000 N 1.069 7 residues pruned to eliminate duplicates J: 6 9.373 1.555 0.580 0.833 1.000 0.800 CB 1.280 K: 9 8.360 1.914 0.020 0.827 0.875 0.750 N 1.303 9 residues pruned to eliminate duplicates L: 12 11.149 1.831 0.354 0.763 0.818 0.364 N 1.311 9 residues pruned to eliminate duplicates M: 8 7.690 1.736 0.375 0.752 0.857 0.857 CB 1.134 8 residues pruned to eliminate duplicates N: 11 8.011 1.803 0.311 0.854 0.900 0.800 CB 0.880 O: 6 6.141 1.576 0.313 0.772 1.000 0.800 O 1.044 P: 13 9.460 1.825 -0.126 0.882 0.917 0.917 O 1.351 13 residues pruned to eliminate duplicates Q: 11 7.983 1.756 0.175 0.711 0.900 0.700 CB 1.122 11 residues pruned to eliminate duplicates R: 9 8.380 1.555 0.409 0.779 0.875 0.625 N 1.208 S: 11 9.100 1.812 0.164 0.753 0.800 0.400 CB 1.361 T: 7 3.236 1.446 0.846 0.207 0.667 0.167 CB 1.050 U: 6 3.848 1.829 0.434 0.447 0.600 0.400 CB 1.155 V: 9 5.548 1.559 0.162 0.442 0.875 0.375 O 1.314 W: 6 10.035 1.891 0.346 0.630 1.000 0.800 O 1.560 8 residues pruned to eliminate duplicates X: 8 13.804 2.026 0.618 0.837 1.000 0.571 CB 1.190 Y: 7 4.520 1.625 0.317 0.530 0.833 0.667 CB 1.005 7 1.513 1.495 -0.001 0.244 0.833 0.667 CB 0.667 ? 7 1.918 1.730 0.015 0.244 0.500 0.333 N 1.200 ? Z: 8 6.026 1.678 -0.114 0.873 1.000 0.857 CB 1.115 8 residues pruned to eliminate duplicates 7 1.674 1.661 0.053 0.236 0.500 0.500 N 1.061 ? Z: 8 3.752 1.466 0.172 0.388 0.857 0.571 O 1.085 8 1.741 1.317 0.554 0.388 0.571 0.429 CB 0.634 ? Z: 8 3.578 1.551 0.361 0.395 0.714 0.429 CB 1.001 8 residues pruned to eliminate duplicates 8 1.706 1.275 -0.057 0.271 0.714 0.286 N 0.974 ? Z: 9 7.083 1.796 0.385 0.405 0.750 0.375 CB 1.483 12 residues pruned to eliminate duplicates Z: 13 8.047 1.695 0.226 0.536 0.833 0.583 O 1.295 11 residues pruned to eliminate duplicates Z: 6 2.600 1.195 0.692 0.298 1.000 0.600 O 0.720 Z: 6 4.452 1.713 -0.121 0.595 1.000 1.000 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 3.418 1.856 0.450 0.208 0.667 0.333 CB 1.098 7 residues pruned to eliminate duplicates Z: 8 3.267 1.452 0.130 0.338 0.857 0.714 CB 1.047 8 residues pruned to eliminate duplicates Z: 8 4.335 1.776 -0.066 0.800 0.857 0.714 CB 0.887 8 residues pruned to eliminate duplicates 6 1.329 1.306 0.283 0.293 0.600 0.600 O 0.745 ? Z: 6 4.778 1.953 -0.019 0.737 0.800 0.800 CB 1.127 9 1.804 1.287 0.231 0.224 0.625 0.375 N 0.890 ? Z: 7 2.068 1.298 0.486 0.374 0.667 0.333 N 0.751 Z: 8 2.476 1.274 0.687 0.289 0.571 0.571 CB 0.966 Z: 9 4.943 1.626 0.489 0.499 0.875 0.500 CB 0.826 Z: 6 2.732 1.620 -0.102 0.348 0.800 0.600 N 1.237 Z: 7 3.629 1.664 -0.144 0.661 0.833 0.500 N 1.075 7 residues pruned to eliminate duplicates Z: 7 3.127 1.259 0.723 0.383 0.833 0.500 O 0.800 Using tripeptides from previous cycle as seeds Z: 8 5.681 1.564 0.409 0.751 0.714 0.714 N 1.090 8 residues pruned to eliminate duplicates Z: 7 3.514 1.656 -0.027 0.518 0.667 0.500 N 1.311 7 residues pruned to eliminate duplicates Z: 7 5.844 1.637 0.259 0.529 1.000 0.667 N 1.126 7 residues pruned to eliminate duplicates Z: 9 4.945 1.397 0.324 0.783 1.000 0.375 N 0.736 8 residues pruned to eliminate duplicates Z: 7 6.578 1.649 0.559 0.571 0.833 0.500 N 1.170 7 residues pruned to eliminate duplicates Z: 6 7.592 1.582 0.383 0.683 1.000 0.600 N 1.312 Z: 9 8.938 1.846 0.192 0.863 0.875 0.625 CB 1.205 9 residues pruned to eliminate duplicates Z: 11 9.472 1.838 0.167 0.818 0.900 0.500 CB 1.178 11 residues pruned to eliminate duplicates Z: 10 13.084 1.850 0.623 0.851 1.000 0.778 CB 1.075 10 residues pruned to eliminate duplicates Z: 9 10.466 1.853 0.584 0.758 0.875 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 12 7.564 1.724 0.319 0.676 0.727 0.545 CB 1.173 12 residues pruned to eliminate duplicates Z: 11 8.855 1.741 0.220 0.751 0.900 0.800 CB 1.170 10 residues pruned to eliminate duplicates Z: 11 7.553 1.866 0.081 0.814 0.800 0.700 CB 1.127 12 residues pruned to eliminate duplicates Z: 8 4.985 1.897 0.134 0.553 0.857 0.714 CB 0.971 6 residues pruned to eliminate duplicates Z: 7 6.817 1.833 0.127 0.694 0.833 0.667 CB 1.355 7 residues pruned to eliminate duplicates Z: 10 9.380 2.173 -0.022 0.447 1.000 0.556 CB 1.554 13 residues pruned to eliminate duplicates Z: 7 7.079 1.631 0.322 0.773 0.833 0.833 N 1.264 7 residues pruned to eliminate duplicates Z: 22 8.626 1.810 0.246 0.354 0.810 0.286 CB 1.207 19 residues pruned to eliminate duplicates Z: 10 7.155 1.826 0.479 0.423 0.778 0.556 CB 1.230 15 residues pruned to eliminate duplicates Z: 10 8.944 1.902 0.097 0.644 0.889 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 21 9.908 1.953 0.002 0.477 0.850 0.600 CB 1.363 21 residues pruned to eliminate duplicates Z: 14 9.259 2.039 0.191 0.370 0.846 0.462 CB 1.437 14 residues pruned to eliminate duplicates Z: 19 7.391 1.832 0.199 0.384 0.833 0.611 CB 1.076 18 residues pruned to eliminate duplicates Z: 11 12.828 1.840 0.264 0.850 1.000 0.800 N 1.292 11 residues pruned to eliminate duplicates Z: 22 11.225 1.931 0.144 0.466 0.857 0.667 CB 1.339 22 residues pruned to eliminate duplicates Z: 17 8.339 1.889 0.287 0.393 0.812 0.500 CB 1.181 17 residues pruned to eliminate duplicates Z: 22 16.250 1.958 0.200 0.586 0.952 0.476 CB 1.460 22 residues pruned to eliminate duplicates Z: 10 9.566 1.860 0.092 0.760 1.000 0.556 N 1.245 10 residues pruned to eliminate duplicates Z: 25 10.606 1.790 0.087 0.558 0.875 0.417 CB 1.203 25 residues pruned to eliminate duplicates Z: 22 13.033 1.955 0.190 0.582 0.857 0.524 CB 1.319 21 residues pruned to eliminate duplicates Z: 14 11.451 1.738 0.163 0.853 0.923 0.615 N 1.259 14 residues pruned to eliminate duplicates Z: 13 13.110 1.924 0.035 0.825 0.917 0.750 N 1.565 13 residues pruned to eliminate duplicates Z: 9 9.366 1.856 0.395 0.754 0.875 0.625 CB 1.165 9 residues pruned to eliminate duplicates Z: 9 11.096 1.822 0.512 0.811 0.875 0.375 CB 1.241 11 residues pruned to eliminate duplicates Z: 8 10.517 1.903 0.366 0.836 0.857 0.571 CB 1.335 8 residues pruned to eliminate duplicates Z: 8 14.133 1.996 0.483 0.894 1.000 0.857 CB 1.295 9 residues pruned to eliminate duplicates Z: 8 11.885 1.891 0.668 0.736 0.857 0.857 CB 1.345 8 residues pruned to eliminate duplicates Z: 11 13.654 1.876 0.543 0.606 0.900 0.400 CB 1.498 8 residues pruned to eliminate duplicates Z: 10 12.019 1.981 0.553 0.624 0.889 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 10 12.746 1.959 0.467 0.689 0.889 0.778 CB 1.400 10 residues pruned to eliminate duplicates Z: 7 5.969 1.734 0.243 0.445 1.000 0.500 CB 1.196 8 residues pruned to eliminate duplicates Z: 6 2.729 1.261 0.224 0.672 1.000 0.600 O 0.675 6 residues pruned to eliminate duplicates 92 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 8 E: 10 F: 11 G: 23 H: 11 I: 8 CC for partial structure against native data = 13.76 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.441, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.512, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1004 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 175 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.324 1.860 -0.055 0.847 1.000 0.800 CB 1.384 B: 9 5.596 1.672 0.091 0.762 0.875 0.500 CB 0.982 C: 6 3.299 1.730 -0.282 0.788 1.000 0.800 CB 0.922 D: 10 7.674 1.874 0.103 0.668 0.778 0.556 O 1.362 6 residues pruned to eliminate duplicates E: 7 2.872 1.628 0.202 0.661 0.667 0.500 CB 0.774 F: 13 5.385 1.826 0.103 0.643 0.750 0.500 CB 0.901 G: 12 14.844 1.918 0.376 0.783 0.909 0.636 CB 1.454 9 residues pruned to eliminate duplicates H: 13 8.177 1.733 0.273 0.669 0.917 0.583 CB 0.998 14 residues pruned to eliminate duplicates I: 11 10.564 1.968 0.156 0.771 0.800 0.700 N 1.445 11 residues pruned to eliminate duplicates J: 12 9.551 1.854 0.011 0.855 1.000 0.909 CB 1.134 11 residues pruned to eliminate duplicates K: 7 2.439 1.502 -0.164 0.345 1.000 0.833 CB 0.939 L: 6 2.345 1.600 0.187 0.290 0.600 0.600 O 1.165 M: 9 3.800 1.366 0.756 0.393 0.625 0.375 CB 1.003 N: 7 9.689 1.639 0.380 0.804 1.000 1.000 N 1.341 O: 9 6.864 1.915 0.152 0.501 0.750 0.500 CB 1.465 P: 8 3.502 1.219 0.856 0.214 0.714 0.286 N 1.147 Q: 11 4.502 1.614 0.092 0.328 0.800 0.500 CB 1.219 R: 6 2.769 1.387 0.544 0.290 0.600 0.400 C 1.219 S: 6 3.428 1.602 0.810 0.283 0.600 0.400 CB 1.126 T: 6 2.456 1.547 -0.019 0.352 0.800 0.200 O 1.061 U: 6 2.523 1.436 0.635 0.306 0.600 0.400 CB 0.994 V: 9 6.485 1.685 0.190 0.862 0.750 0.625 CB 1.119 W: 11 7.578 1.781 0.087 0.787 0.900 0.600 CB 1.068 12 residues pruned to eliminate duplicates X: 6 3.658 1.618 0.389 0.295 0.800 0.400 CB 1.144 Y: 7 4.579 1.797 0.293 0.383 0.667 0.667 CB 1.366 7 residues pruned to eliminate duplicates Z: 10 6.332 1.870 0.111 0.697 0.778 0.333 CB 1.092 9 residues pruned to eliminate duplicates Z: 6 3.383 1.612 0.567 0.255 0.600 0.400 O 1.322 Z: 7 5.334 1.618 0.418 0.455 0.833 0.667 N 1.192 Z: 9 2.642 1.418 0.166 0.400 0.875 0.625 CB 0.718 Z: 7 2.647 1.375 0.777 0.260 0.500 0.333 C 1.164 6 1.769 1.271 0.222 0.479 0.600 0.600 N 0.867 ? Z: 8 2.894 1.748 0.727 0.248 0.571 0.143 CB 0.847 Z: 6 4.477 1.469 0.382 0.662 1.000 0.800 N 0.849 Z: 7 2.877 1.618 0.663 0.177 0.500 0.333 CB 1.289 Z: 7 4.138 1.149 0.576 0.696 0.833 0.333 CB 0.936 Z: 9 3.438 1.282 0.522 0.356 0.750 0.375 N 0.971 Z: 7 5.419 1.406 0.435 0.635 1.000 0.833 N 0.966 Using tripeptides from previous cycle as seeds Z: 8 6.240 1.601 0.300 0.542 0.857 0.429 N 1.269 8 residues pruned to eliminate duplicates Z: 7 8.548 1.701 0.367 0.691 1.000 0.500 N 1.261 7 residues pruned to eliminate duplicates Z: 6 6.790 1.778 0.090 0.652 1.000 1.000 N 1.361 6 residues pruned to eliminate duplicates Z: 8 6.174 1.633 0.456 0.583 0.714 0.429 CB 1.268 8 residues pruned to eliminate duplicates Z: 9 3.192 1.429 0.761 0.297 0.500 0.500 N 1.124 5 residues pruned to eliminate duplicates Z: 6 2.566 1.830 0.474 0.297 0.400 0.000 CB 1.336 Z: 10 3.350 1.408 0.441 0.288 0.778 0.556 CB 0.898 3 residues pruned to eliminate duplicates Z: 6 3.700 1.519 0.663 0.330 0.800 0.600 O 0.986 6 residues pruned to eliminate duplicates Z: 12 4.380 1.571 0.200 0.335 0.636 0.455 O 1.319 8 residues pruned to eliminate duplicates Z: 9 6.355 1.612 0.139 0.547 1.000 0.250 CB 1.168 Z: 6 6.354 1.797 0.205 0.835 0.800 0.800 N 1.229 6 residues pruned to eliminate duplicates Z: 10 6.029 1.491 0.115 0.873 1.000 1.000 CB 0.881 11 residues pruned to eliminate duplicates Z: 10 7.668 1.568 0.162 0.831 0.889 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 10 8.930 1.506 0.431 0.780 1.000 0.444 N 1.079 8 residues pruned to eliminate duplicates Z: 9 8.448 1.667 0.380 0.775 0.875 0.500 CB 1.164 9 residues pruned to eliminate duplicates Z: 7 2.340 1.566 -0.065 0.367 0.667 0.167 CB 1.129 6 residues pruned to eliminate duplicates Z: 11 8.176 1.898 0.115 0.769 0.800 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 11 7.957 1.800 -0.014 0.774 0.900 0.500 CB 1.236 11 residues pruned to eliminate duplicates Z: 7 6.424 1.859 0.104 0.842 0.833 0.833 N 1.143 7 residues pruned to eliminate duplicates Z: 7 5.097 1.907 0.091 0.716 0.833 0.500 CB 0.986 7 residues pruned to eliminate duplicates Z: 8 7.570 1.872 0.435 0.535 0.714 0.143 CB 1.441 8 residues pruned to eliminate duplicates Z: 14 6.123 1.755 0.300 0.484 0.692 0.462 CB 1.093 9 residues pruned to eliminate duplicates Z: 12 8.904 1.640 0.246 0.798 1.000 0.545 CB 1.012 16 residues pruned to eliminate duplicates Z: 10 6.571 1.636 0.251 0.793 0.889 0.444 CB 0.931 10 residues pruned to eliminate duplicates Z: 8 8.060 1.970 0.315 0.486 0.857 0.714 CB 1.390 3 residues pruned to eliminate duplicates Z: 7 9.998 1.965 0.379 0.566 1.000 0.833 CB 1.413 12 residues pruned to eliminate duplicates Z: 6 7.981 1.824 0.490 0.621 0.800 0.600 N 1.464 6 residues pruned to eliminate duplicates Z: 18 10.830 1.932 0.274 0.429 0.824 0.529 CB 1.395 15 residues pruned to eliminate duplicates Z: 6 7.214 2.054 0.383 0.457 1.000 0.600 N 1.187 6 residues pruned to eliminate duplicates Z: 18 10.693 1.957 0.236 0.466 0.882 0.529 CB 1.258 18 residues pruned to eliminate duplicates Z: 20 11.742 1.892 0.180 0.385 0.895 0.263 CB 1.524 20 residues pruned to eliminate duplicates Z: 8 9.814 2.160 0.074 0.591 0.857 0.571 O 1.709 8 residues pruned to eliminate duplicates Z: 17 9.617 1.983 0.099 0.440 0.750 0.500 CB 1.564 17 residues pruned to eliminate duplicates Z: 13 15.574 1.795 0.251 0.817 1.000 0.667 CB 1.519 13 residues pruned to eliminate duplicates Z: 18 9.158 1.938 0.194 0.346 0.824 0.529 N 1.378 18 residues pruned to eliminate duplicates Z: 13 9.014 1.763 0.269 0.715 0.750 0.667 N 1.276 13 residues pruned to eliminate duplicates Z: 10 7.464 1.893 0.176 0.662 0.778 0.556 N 1.237 Z: 11 12.569 1.980 0.312 0.751 0.900 0.500 N 1.358 21 residues pruned to eliminate duplicates Z: 12 10.967 1.914 0.218 0.777 0.909 0.455 N 1.222 12 residues pruned to eliminate duplicates Z: 6 6.677 1.928 0.509 0.776 0.800 0.400 N 1.005 6 residues pruned to eliminate duplicates Z: 25 15.178 1.893 0.317 0.586 0.917 0.542 N 1.249 25 residues pruned to eliminate duplicates Z: 7 6.622 1.670 0.578 0.638 1.000 0.833 CB 0.902 7 residues pruned to eliminate duplicates Z: 30 9.871 1.819 0.244 0.438 0.724 0.345 CB 1.193 25 residues pruned to eliminate duplicates Z: 7 12.148 2.059 0.445 0.864 1.000 0.833 CB 1.222 6 residues pruned to eliminate duplicates Z: 8 11.399 1.954 0.360 0.686 1.000 0.286 CB 1.367 8 residues pruned to eliminate duplicates Z: 8 12.125 2.034 0.356 0.748 1.000 0.714 CB 1.331 7 residues pruned to eliminate duplicates Z: 8 14.760 1.920 0.629 0.734 1.000 0.714 O 1.445 8 residues pruned to eliminate duplicates Z: 9 14.373 2.145 0.381 0.649 0.875 0.625 CB 1.706 10 residues pruned to eliminate duplicates Z: 8 10.407 1.977 0.347 0.759 0.857 0.714 O 1.369 8 residues pruned to eliminate duplicates Z: 11 11.712 2.000 0.271 0.589 0.900 0.700 CB 1.486 10 residues pruned to eliminate duplicates Z: 10 12.972 2.013 0.443 0.683 0.889 0.778 CB 1.416 11 residues pruned to eliminate duplicates Z: 6 4.447 1.695 0.187 0.398 1.000 0.600 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 2.697 1.303 0.542 0.707 0.800 0.200 CB 0.621 4 residues pruned to eliminate duplicates 95 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 7 D: 13 E: 10 F: 12 G: 14 H: 10 I: 10 CC for partial structure against native data = 12.54 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.435, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.615, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.615, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 981 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.397 2.082 0.198 0.827 1.000 0.800 CB 1.404 B: 6 4.439 1.585 0.121 0.594 1.000 0.600 N 1.021 C: 7 7.659 1.769 0.031 0.770 1.000 0.667 O 1.350 D: 8 2.999 1.532 0.405 0.427 0.714 0.286 CB 0.796 E: 7 4.738 1.803 -0.058 0.686 0.833 0.667 CB 1.153 7 residues pruned to eliminate duplicates F: 9 10.471 1.723 0.256 0.899 1.000 1.000 CB 1.222 G: 15 7.150 1.629 0.100 0.775 0.857 0.643 CB 0.976 H: 10 8.364 1.576 0.261 0.828 1.000 0.667 CB 1.056 9 residues pruned to eliminate duplicates I: 6 8.974 2.004 0.016 0.874 1.000 1.000 CB 1.433 6 residues pruned to eliminate duplicates J: 7 5.410 1.632 0.201 0.685 0.667 0.500 N 1.426 7 residues pruned to eliminate duplicates K: 13 7.340 1.676 0.323 0.527 0.917 0.583 CB 1.016 L: 8 4.318 1.698 0.370 0.461 0.857 0.286 CB 0.852 M: 6 6.633 1.729 0.178 0.786 1.000 0.800 CB 1.132 N: 6 2.218 1.590 0.505 0.298 0.600 0.400 CB 0.866 6 1.782 1.347 0.062 0.295 0.800 0.400 CB 0.877 ? O: 8 6.538 1.895 -0.262 0.813 1.000 0.571 N 1.345 P: 11 4.126 1.646 -0.065 0.800 0.800 0.500 CB 0.815 Q: 13 9.384 1.763 0.173 0.750 0.917 0.833 CB 1.144 15 residues pruned to eliminate duplicates R: 6 10.243 1.924 0.185 0.842 1.000 1.000 N 1.497 6 residues pruned to eliminate duplicates S: 12 9.039 1.649 0.253 0.785 0.909 0.727 N 1.130 8 residues pruned to eliminate duplicates T: 6 3.105 1.456 0.314 0.492 0.800 0.400 O 0.915 U: 9 4.243 1.756 0.406 0.306 0.625 0.375 CB 1.205 V: 9 10.135 1.908 0.138 0.829 1.000 0.500 N 1.241 9 residues pruned to eliminate duplicates W: 12 2.604 1.514 0.482 0.280 0.727 0.273 CB 0.617 X: 6 3.247 1.412 0.828 0.784 0.800 0.800 N 0.547 6 residues pruned to eliminate duplicates Y: 6 5.732 1.886 -0.045 0.850 1.000 1.000 N 1.054 6 residues pruned to eliminate duplicates Z: 13 7.622 1.617 0.148 0.697 0.833 0.417 CB 1.189 13 residues pruned to eliminate duplicates Z: 11 7.049 1.737 0.156 0.794 0.800 0.800 CB 1.072 11 residues pruned to eliminate duplicates Z: 9 4.425 1.671 -0.012 0.608 0.875 0.375 CB 0.977 8 residues pruned to eliminate duplicates Z: 13 8.849 1.663 0.081 0.812 0.917 0.667 N 1.181 Z: 13 9.672 1.773 0.036 0.857 1.000 0.750 CB 1.119 13 residues pruned to eliminate duplicates Z: 8 3.133 1.255 1.058 0.380 0.571 0.286 O 0.911 Z: 9 7.062 1.815 0.111 0.854 0.875 0.625 CB 1.045 9 residues pruned to eliminate duplicates Z: 7 7.228 1.552 0.567 0.509 1.000 0.500 CB 1.202 Z: 10 5.168 1.655 0.039 0.598 0.889 0.778 CB 1.027 Z: 9 6.339 1.828 0.065 0.827 0.875 0.500 N 0.992 9 residues pruned to eliminate duplicates Z: 7 3.308 1.535 0.320 0.358 0.667 0.333 N 1.166 2 residues pruned to eliminate duplicates Z: 9 5.526 1.489 0.369 0.586 0.750 0.500 CB 1.176 Z: 9 4.186 1.667 -0.106 0.774 0.750 0.750 N 1.040 9 residues pruned to eliminate duplicates Z: 8 3.307 1.598 0.441 0.243 0.571 0.429 CB 1.278 Z: 9 4.104 1.521 0.116 0.467 0.750 0.500 CB 1.179 6 1.773 1.210 0.247 0.502 0.800 0.400 CB 0.656 ? Z: 16 8.275 1.621 0.219 0.653 0.867 0.533 CB 1.082 14 residues pruned to eliminate duplicates Z: 10 4.185 1.469 0.413 0.332 0.778 0.444 CB 1.039 10 residues pruned to eliminate duplicates Z: 6 2.548 1.324 0.250 0.348 1.000 0.800 N 0.812 Z: 6 2.865 1.596 0.446 0.294 0.800 0.400 CB 0.874 Z: 13 5.378 1.690 0.331 0.422 0.833 0.250 CB 0.899 11 residues pruned to eliminate duplicates Z: 6 2.239 1.069 0.722 0.295 0.800 0.600 CA 0.856 Z: 7 2.760 1.349 0.789 0.239 0.667 0.333 CB 0.948 Using tripeptides from previous cycle as seeds Z: 8 7.238 1.693 0.017 0.800 1.000 0.857 CB 1.222 7 residues pruned to eliminate duplicates Z: 6 9.319 1.876 0.247 0.787 1.000 1.000 N 1.383 7 residues pruned to eliminate duplicates Z: 7 7.378 1.738 0.065 0.801 1.000 1.000 CB 1.252 7 residues pruned to eliminate duplicates Z: 7 9.903 1.917 0.342 0.540 1.000 0.833 CB 1.511 7 residues pruned to eliminate duplicates Z: 7 7.673 1.751 0.212 0.668 1.000 1.000 CB 1.264 7 residues pruned to eliminate duplicates Z: 7 3.608 1.815 0.155 0.481 0.500 0.333 N 1.433 7 residues pruned to eliminate duplicates Z: 11 12.593 1.964 0.252 0.811 1.000 0.600 CB 1.236 13 residues pruned to eliminate duplicates Z: 12 13.820 1.919 0.190 0.829 1.000 0.727 CB 1.374 11 residues pruned to eliminate duplicates Z: 14 10.980 1.743 0.320 0.755 0.846 0.615 CB 1.247 14 residues pruned to eliminate duplicates Z: 14 11.186 1.752 0.071 0.858 1.000 0.846 CB 1.217 14 residues pruned to eliminate duplicates Z: 9 10.917 1.977 0.232 0.847 1.000 1.000 CB 1.177 9 residues pruned to eliminate duplicates Z: 12 7.689 1.942 -0.040 0.694 0.818 0.636 CB 1.273 12 residues pruned to eliminate duplicates Z: 11 10.670 2.036 0.308 0.748 0.800 0.600 CB 1.268 11 residues pruned to eliminate duplicates Z: 14 8.328 1.836 0.146 0.630 0.846 0.769 CB 1.148 14 residues pruned to eliminate duplicates Z: 12 9.718 1.973 0.035 0.802 0.909 0.636 CB 1.212 12 residues pruned to eliminate duplicates Z: 10 5.313 1.497 0.253 0.530 0.889 0.444 N 1.031 9 residues pruned to eliminate duplicates Z: 7 4.097 1.610 0.742 0.377 0.667 0.167 CB 1.020 5 residues pruned to eliminate duplicates Z: 10 8.337 1.638 0.108 0.849 1.000 0.889 CB 1.135 10 residues pruned to eliminate duplicates Z: 7 6.018 1.797 0.073 0.525 0.833 0.667 O 1.492 7 residues pruned to eliminate duplicates Z: 6 9.088 1.959 0.175 0.798 1.000 0.600 N 1.361 6 residues pruned to eliminate duplicates Z: 8 8.505 1.834 0.468 0.679 0.857 0.571 CB 1.182 8 residues pruned to eliminate duplicates Z: 7 3.982 1.759 -0.177 0.761 1.000 0.500 N 0.890 7 residues pruned to eliminate duplicates Z: 10 9.599 1.847 0.204 0.764 0.889 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 10 9.271 1.862 0.071 0.821 0.889 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 10 9.613 1.862 0.146 0.830 0.889 0.778 N 1.270 12 residues pruned to eliminate duplicates Z: 11 8.656 1.704 0.085 0.809 1.000 0.600 N 1.130 11 residues pruned to eliminate duplicates Z: 11 9.679 1.838 0.114 0.820 0.900 0.400 CB 1.258 10 residues pruned to eliminate duplicates Z: 8 8.391 1.860 0.137 0.741 1.000 0.571 N 1.209 8 residues pruned to eliminate duplicates Z: 9 8.246 1.901 0.038 0.757 0.875 0.500 N 1.343 9 residues pruned to eliminate duplicates Z: 11 5.701 1.723 0.030 0.620 0.800 0.300 CB 1.133 11 residues pruned to eliminate duplicates Z: 13 6.366 1.688 0.178 0.602 0.917 0.417 CB 0.915 13 residues pruned to eliminate duplicates Z: 10 2.666 1.600 0.280 0.178 0.778 0.222 CB 0.823 4 residues pruned to eliminate duplicates Z: 13 3.610 1.712 -0.033 0.258 0.750 0.333 CB 1.107 13 residues pruned to eliminate duplicates Z: 8 5.529 2.049 -0.073 0.445 0.857 0.714 CB 1.358 5 residues pruned to eliminate duplicates Z: 20 9.502 1.877 0.110 0.430 0.895 0.526 CB 1.258 19 residues pruned to eliminate duplicates Z: 8 5.754 2.031 0.169 0.544 0.714 0.714 CB 1.228 8 residues pruned to eliminate duplicates Z: 8 6.042 2.085 -0.033 0.544 0.857 0.571 CB 1.266 8 residues pruned to eliminate duplicates Z: 19 7.585 1.756 0.201 0.249 0.833 0.444 CB 1.359 19 residues pruned to eliminate duplicates Z: 18 10.291 1.892 0.204 0.454 0.824 0.588 CB 1.394 18 residues pruned to eliminate duplicates Z: 16 6.369 1.775 0.005 0.311 0.867 0.467 CB 1.311 14 residues pruned to eliminate duplicates Z: 7 5.212 2.013 0.091 0.431 0.833 0.833 N 1.249 7 residues pruned to eliminate duplicates Z: 7 10.604 2.006 0.303 0.771 0.833 0.167 CB 1.564 Z: 9 9.362 1.704 0.546 0.789 0.875 0.625 O 1.114 7 residues pruned to eliminate duplicates Z: 8 8.461 1.865 0.545 0.724 0.857 0.571 CB 1.057 8 residues pruned to eliminate duplicates Z: 8 9.232 1.819 0.529 0.715 0.857 0.571 CB 1.205 8 residues pruned to eliminate duplicates Z: 9 13.485 2.037 0.630 0.636 0.875 0.750 CB 1.445 8 residues pruned to eliminate duplicates Z: 9 13.237 2.074 0.499 0.646 0.875 0.750 CB 1.502 16 residues pruned to eliminate duplicates Z: 10 10.687 1.928 0.503 0.590 0.778 0.556 CB 1.450 10 residues pruned to eliminate duplicates Z: 6 2.840 1.378 0.399 0.424 0.800 0.400 N 0.891 Z: 6 6.453 1.447 0.662 0.762 1.000 0.600 CB 0.950 102 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 6 D: 7 E: 12 F: 16 G: 11 H: 13 I: 19 CC for partial structure against native data = 14.38 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.437, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.617, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.618, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 991 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.608 1.697 0.128 0.808 1.000 0.714 N 1.450 B: 8 3.044 1.639 0.110 0.269 0.714 0.714 CB 1.152 C: 6 3.900 1.659 0.116 0.679 0.800 0.800 CB 0.999 D: 6 4.151 1.612 -0.171 0.621 1.000 0.400 N 1.239 E: 13 11.472 1.770 0.320 0.871 0.917 0.667 CB 1.128 F: 9 7.246 1.846 -0.107 0.842 0.875 0.500 CB 1.323 G: 6 3.535 1.665 0.814 0.469 0.600 0.600 CB 0.900 H: 7 3.509 1.744 0.595 0.820 0.833 0.500 CB 0.468 I: 6 5.884 1.635 0.096 0.726 1.000 0.800 N 1.198 J: 6 4.725 1.810 0.390 0.585 0.600 0.400 CB 1.290 6 residues pruned to eliminate duplicates K: 6 2.393 1.536 0.000 0.348 0.800 0.400 CB 1.027 L: 10 4.552 1.550 0.409 0.172 0.889 0.667 CB 1.163 M: 13 11.367 1.796 0.023 0.861 1.000 0.833 N 1.313 13 residues pruned to eliminate duplicates N: 6 7.543 1.937 0.070 0.834 1.000 0.800 CB 1.220 O: 6 3.177 1.626 0.228 0.299 1.000 0.600 CB 0.890 P: 9 8.670 1.463 0.407 0.851 1.000 0.875 CB 1.102 8 residues pruned to eliminate duplicates Q: 12 12.397 1.823 0.254 0.876 1.000 0.636 CB 1.189 12 residues pruned to eliminate duplicates R: 6 4.428 1.760 0.020 0.701 0.800 0.600 CB 1.148 S: 14 5.447 1.589 0.536 0.394 0.846 0.385 CB 0.818 T: 12 7.711 1.807 0.439 0.530 0.909 0.545 CB 0.955 12 residues pruned to eliminate duplicates U: 7 6.482 1.720 0.264 0.786 0.833 0.667 N 1.135 7 residues pruned to eliminate duplicates V: 11 6.711 1.678 0.025 0.841 0.900 0.700 CB 1.022 11 residues pruned to eliminate duplicates W: 12 9.368 1.698 0.205 0.797 0.818 0.727 N 1.301 5 residues pruned to eliminate duplicates X: 7 3.494 1.425 0.592 0.358 0.667 0.333 CB 1.100 Y: 12 5.208 1.661 0.408 0.420 0.636 0.455 CB 1.147 5 residues pruned to eliminate duplicates Z: 10 6.617 1.600 0.340 0.579 1.000 0.667 CB 0.953 10 residues pruned to eliminate duplicates Z: 7 4.511 1.645 0.049 0.416 1.000 0.667 CB 1.165 Z: 6 2.648 1.791 -0.002 0.448 0.600 0.400 O 1.165 Z: 7 3.689 1.481 0.770 0.239 0.667 0.333 N 1.166 Z: 8 2.406 1.562 0.306 0.252 0.571 0.286 CB 1.037 5 residues pruned to eliminate duplicates 8 1.641 1.407 0.468 0.112 0.571 0.286 CB 0.860 ? Z: 7 2.569 1.300 0.290 0.356 0.667 0.333 CB 1.096 Z: 8 2.305 1.470 0.235 0.260 0.714 0.429 N 0.884 Z: 8 6.922 1.538 0.629 0.842 1.000 0.714 CB 0.778 Z: 7 2.231 1.471 0.482 0.438 0.833 0.333 CB 0.534 6 1.349 1.288 0.201 0.446 0.800 0.400 N 0.515 ? Z: 11 6.135 1.662 0.451 0.256 0.800 0.200 CB 1.330 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.413 2.011 0.317 0.565 0.800 0.600 N 1.272 Z: 6 4.534 1.789 0.027 0.492 0.800 0.200 O 1.391 5 residues pruned to eliminate duplicates Z: 7 5.766 1.914 0.307 0.556 0.667 0.333 CB 1.337 7 residues pruned to eliminate duplicates Z: 10 6.535 1.631 0.059 0.736 0.889 0.333 CB 1.149 8 residues pruned to eliminate duplicates Z: 7 7.116 1.776 0.137 0.850 0.833 0.500 N 1.279 7 residues pruned to eliminate duplicates Z: 10 9.636 1.649 0.338 0.821 1.000 0.444 N 1.102 15 residues pruned to eliminate duplicates Z: 9 6.780 1.573 0.156 0.836 0.875 0.375 O 1.127 9 residues pruned to eliminate duplicates Z: 12 4.975 1.610 0.289 0.490 0.818 0.636 CB 0.892 Z: 11 6.343 1.624 0.293 0.608 1.000 0.700 CB 0.862 24 residues pruned to eliminate duplicates Z: 7 4.276 1.658 0.188 0.489 1.000 0.667 CB 0.896 7 residues pruned to eliminate duplicates Z: 9 8.522 1.855 0.313 0.590 1.000 0.625 CB 1.135 9 residues pruned to eliminate duplicates Z: 10 8.446 1.819 0.035 0.712 1.000 0.778 CB 1.234 10 residues pruned to eliminate duplicates Z: 14 6.265 1.735 0.085 0.463 0.769 0.462 CB 1.246 14 residues pruned to eliminate duplicates Z: 8 3.644 1.640 0.139 0.234 0.857 0.429 N 1.171 5 residues pruned to eliminate duplicates Z: 8 5.616 1.691 -0.022 0.699 0.857 0.714 CB 1.248 9 residues pruned to eliminate duplicates Z: 8 5.955 1.709 0.114 0.562 0.857 0.714 O 1.299 8 residues pruned to eliminate duplicates Z: 7 6.378 1.888 -0.024 0.653 0.833 0.833 O 1.472 7 residues pruned to eliminate duplicates Z: 8 5.738 1.834 0.087 0.564 0.857 0.714 CB 1.192 8 residues pruned to eliminate duplicates Z: 9 9.542 1.572 0.217 0.776 1.000 0.625 N 1.383 8 residues pruned to eliminate duplicates Z: 13 12.576 1.839 0.243 0.798 0.917 0.500 N 1.335 13 residues pruned to eliminate duplicates Z: 14 11.940 1.844 0.269 0.724 1.000 0.769 CB 1.156 14 residues pruned to eliminate duplicates Z: 14 13.511 1.757 0.529 0.671 0.923 0.538 CB 1.290 14 residues pruned to eliminate duplicates Z: 13 11.833 1.826 0.287 0.860 0.917 0.750 CB 1.166 13 residues pruned to eliminate duplicates Z: 12 10.293 1.833 0.322 0.744 0.909 0.636 CB 1.132 12 residues pruned to eliminate duplicates Z: 10 8.142 1.763 0.260 0.741 0.778 0.667 CB 1.265 10 residues pruned to eliminate duplicates Z: 6 12.471 1.846 0.698 0.747 1.000 0.400 N 1.426 6 residues pruned to eliminate duplicates Z: 13 10.702 1.832 0.191 0.711 1.000 0.583 CB 1.169 13 residues pruned to eliminate duplicates Z: 14 9.648 1.781 0.261 0.692 0.923 0.692 CB 1.082 14 residues pruned to eliminate duplicates Z: 8 2.717 1.493 0.514 0.210 0.857 0.286 CB 0.746 Z: 10 8.358 1.813 -0.087 0.803 0.889 0.556 CB 1.453 9 residues pruned to eliminate duplicates Z: 10 8.452 1.849 0.043 0.744 0.889 0.444 CB 1.321 10 residues pruned to eliminate duplicates Z: 11 10.762 1.770 0.291 0.748 0.900 0.600 CB 1.326 10 residues pruned to eliminate duplicates Z: 9 8.025 1.834 -0.021 0.829 1.000 0.625 N 1.189 9 residues pruned to eliminate duplicates Z: 11 7.914 1.825 0.207 0.652 0.800 0.600 N 1.233 11 residues pruned to eliminate duplicates Z: 9 6.587 1.888 0.178 0.659 0.750 0.625 N 1.205 9 residues pruned to eliminate duplicates Z: 8 8.330 1.879 0.312 0.770 0.857 0.571 N 1.173 8 residues pruned to eliminate duplicates Z: 10 7.727 1.713 0.133 0.721 0.889 0.444 CB 1.223 10 residues pruned to eliminate duplicates 6 1.934 1.796 -0.071 0.100 0.600 0.200 O 1.440 ? 7 1.983 1.852 -0.350 0.156 0.667 0.333 O 1.539 ? Z: 11 3.168 1.608 0.275 0.177 0.700 0.300 CB 1.031 Z: 14 6.032 1.491 0.562 0.440 0.692 0.154 N 1.104 14 residues pruned to eliminate duplicates Z: 10 3.923 1.891 -0.207 0.477 0.889 0.556 CB 1.004 13 residues pruned to eliminate duplicates Z: 7 6.289 1.809 0.371 0.576 0.833 0.667 CB 1.154 7 residues pruned to eliminate duplicates Z: 9 5.166 1.980 0.026 0.440 0.750 0.375 CB 1.275 9 residues pruned to eliminate duplicates Z: 8 4.554 1.971 -0.062 0.527 0.857 0.714 CB 1.058 8 residues pruned to eliminate duplicates Z: 13 5.447 1.834 -0.044 0.439 0.750 0.333 CB 1.274 13 residues pruned to eliminate duplicates Z: 9 5.379 1.929 -0.147 0.491 0.875 0.750 CB 1.332 9 residues pruned to eliminate duplicates Z: 12 7.447 1.558 0.277 0.537 0.909 0.455 CB 1.197 Z: 8 10.071 1.894 0.639 0.715 0.714 0.714 CB 1.413 Z: 8 13.883 1.971 0.503 0.815 1.000 0.714 CB 1.347 8 residues pruned to eliminate duplicates Z: 9 11.433 1.802 0.588 0.769 0.875 0.375 CB 1.272 9 residues pruned to eliminate duplicates Z: 13 9.996 1.891 0.419 0.428 0.750 0.333 CB 1.544 13 residues pruned to eliminate duplicates Z: 11 11.885 2.011 0.493 0.498 0.900 0.400 CB 1.393 9 residues pruned to eliminate duplicates Z: 9 10.038 1.802 0.399 0.713 0.875 0.500 O 1.326 9 residues pruned to eliminate duplicates Z: 12 12.056 1.862 0.934 0.521 0.818 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 10 10.705 1.916 0.674 0.615 0.778 0.667 CB 1.283 10 residues pruned to eliminate duplicates 95 residues left after pruning, divided into chains as follows: A: 11 B: 10 C: 9 D: 9 E: 13 F: 11 G: 14 H: 8 I: 10 CC for partial structure against native data = 11.94 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.441, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.614, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 985 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.364 1.798 0.504 0.733 0.800 0.800 CB 1.067 B: 8 6.893 1.847 0.050 0.730 0.857 0.714 N 1.274 C: 11 8.325 1.628 0.548 0.766 0.900 0.700 CB 0.917 6 residues pruned to eliminate duplicates 7 1.938 1.578 0.184 0.404 0.833 0.500 CB 0.562 ? D: 6 2.591 1.563 0.361 0.294 0.800 0.600 N 0.858 E: 11 4.634 1.755 0.157 0.294 0.800 0.600 CB 1.136 F: 13 12.048 1.706 0.408 0.856 0.917 0.417 CB 1.165 G: 12 6.775 1.618 0.337 0.853 1.000 0.909 N 0.698 11 residues pruned to eliminate duplicates H: 6 4.503 1.757 0.318 0.529 0.800 0.600 CB 1.057 I: 7 5.622 1.667 0.379 0.518 1.000 0.667 O 0.981 5 residues pruned to eliminate duplicates 6 1.448 1.147 0.596 0.306 0.800 0.600 N 0.548 ? J: 10 6.138 1.713 0.388 0.735 0.889 0.444 CB 0.784 K: 6 4.153 1.581 -0.081 0.779 1.000 0.600 CB 0.999 L: 8 5.470 1.542 0.369 0.543 0.857 0.714 CB 1.096 8 residues pruned to eliminate duplicates M: 8 4.378 1.756 0.187 0.344 0.714 0.571 CB 1.316 8 residues pruned to eliminate duplicates N: 6 2.017 1.068 0.450 0.750 1.000 0.800 N 0.466 O: 14 10.448 1.761 0.066 0.819 0.923 0.692 CB 1.268 14 residues pruned to eliminate duplicates P: 9 2.609 1.453 0.356 0.139 0.750 0.500 N 0.977 Q: 13 6.911 1.656 -0.002 0.742 0.917 0.583 CB 1.060 R: 12 9.110 1.792 -0.105 0.852 0.909 0.818 O 1.394 12 residues pruned to eliminate duplicates S: 6 3.150 1.374 0.231 0.792 1.000 0.800 CB 0.644 T: 12 5.660 1.459 0.657 0.486 0.636 0.364 N 1.124 U: 9 4.786 1.618 0.585 0.410 0.625 0.375 N 1.160 V: 8 10.071 1.779 0.357 0.759 1.000 0.714 N 1.252 W: 7 2.340 1.422 0.555 0.232 0.667 0.500 CB 0.885 X: 9 7.004 1.696 0.550 0.482 0.750 0.500 CB 1.279 9 residues pruned to eliminate duplicates Y: 12 8.054 1.584 0.040 0.819 1.000 0.545 N 1.118 8 residues pruned to eliminate duplicates Z: 7 5.358 1.602 0.745 0.553 0.833 0.500 CB 0.892 Z: 8 5.848 1.632 -0.002 0.826 0.857 0.714 O 1.194 8 residues pruned to eliminate duplicates Z: 10 6.112 1.529 0.414 0.548 0.889 0.667 CB 1.011 Z: 7 10.302 1.900 0.113 0.783 1.000 0.667 CB 1.551 7 1.860 1.525 0.081 0.347 0.500 0.333 CB 1.087 ? Z: 8 4.983 1.727 0.207 0.751 0.857 0.714 N 0.842 6 residues pruned to eliminate duplicates Z: 7 9.241 1.758 0.200 0.772 1.000 0.667 CB 1.405 7 residues pruned to eliminate duplicates Z: 6 6.405 1.653 0.545 0.695 0.800 0.400 CB 1.173 Z: 6 5.026 1.356 0.554 0.721 0.800 0.800 N 1.092 Z: 6 5.329 1.524 0.429 0.501 1.000 0.600 N 1.093 Z: 7 3.443 1.402 0.434 0.241 0.833 0.500 O 1.132 7 residues pruned to eliminate duplicates 7 1.781 1.241 0.494 0.235 0.667 0.333 CB 0.800 ? Z: 10 7.966 1.830 0.078 0.757 0.889 0.667 N 1.205 10 residues pruned to eliminate duplicates Z: 8 3.671 1.546 0.224 0.409 0.714 0.286 N 1.129 Z: 7 3.087 1.617 0.325 0.424 0.833 0.667 CB 0.764 Z: 9 3.710 1.579 0.236 0.273 0.750 0.375 N 1.160 Z: 10 4.419 1.627 0.247 0.339 0.778 0.556 CB 1.113 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.060 1.778 0.409 0.822 1.000 0.857 N 1.148 Z: 7 7.103 1.587 0.962 0.547 0.833 0.333 N 1.067 6 residues pruned to eliminate duplicates Z: 8 11.253 1.853 0.522 0.792 1.000 0.714 N 1.167 17 residues pruned to eliminate duplicates Z: 8 7.968 1.822 0.427 0.805 0.714 0.429 N 1.243 8 residues pruned to eliminate duplicates Z: 8 5.812 1.780 0.396 0.713 0.714 0.286 N 1.020 8 residues pruned to eliminate duplicates Z: 7 10.259 1.842 0.440 0.857 1.000 0.500 N 1.164 7 residues pruned to eliminate duplicates Z: 9 11.147 1.854 0.291 0.715 1.000 0.625 N 1.355 8 residues pruned to eliminate duplicates Z: 9 6.421 1.741 0.172 0.696 0.750 0.625 N 1.241 9 residues pruned to eliminate duplicates Z: 12 10.170 1.732 0.448 0.593 1.000 0.818 CB 1.118 10 residues pruned to eliminate duplicates Z: 13 9.453 1.728 0.459 0.466 0.917 0.583 N 1.222 20 residues pruned to eliminate duplicates Z: 6 3.645 1.442 0.437 0.334 1.000 0.800 N 0.942 6 residues pruned to eliminate duplicates Z: 10 7.247 1.660 0.463 0.569 1.000 0.778 CB 0.931 10 residues pruned to eliminate duplicates Z: 18 9.899 1.621 0.554 0.352 0.882 0.353 CB 1.268 14 residues pruned to eliminate duplicates Z: 8 12.225 1.839 0.255 0.844 1.000 0.857 CB 1.490 7 residues pruned to eliminate duplicates Z: 8 10.709 1.847 0.072 0.814 1.000 0.714 O 1.556 8 residues pruned to eliminate duplicates Z: 7 7.687 1.722 0.590 0.553 1.000 0.833 CB 1.088 7 residues pruned to eliminate duplicates Z: 6 6.794 1.711 0.723 0.532 1.000 0.400 CB 0.998 6 residues pruned to eliminate duplicates Z: 6 5.029 1.661 0.627 0.533 1.000 0.600 CB 0.806 6 residues pruned to eliminate duplicates Z: 7 10.235 1.812 0.217 0.743 1.000 0.500 O 1.525 7 residues pruned to eliminate duplicates Z: 12 5.885 1.691 0.262 0.650 0.818 0.364 CB 0.883 11 residues pruned to eliminate duplicates Z: 13 13.816 1.885 0.178 0.865 1.000 0.667 CB 1.315 14 residues pruned to eliminate duplicates Z: 14 11.944 1.773 0.266 0.806 0.846 0.462 CB 1.335 14 residues pruned to eliminate duplicates Z: 13 10.469 1.779 0.357 0.843 0.917 0.667 CB 1.017 13 residues pruned to eliminate duplicates Z: 13 12.388 1.809 0.374 0.848 1.000 0.750 CB 1.067 13 residues pruned to eliminate duplicates Z: 13 12.312 1.883 0.298 0.664 0.917 0.583 CB 1.364 13 residues pruned to eliminate duplicates Z: 11 8.183 1.730 0.337 0.786 0.900 0.500 CB 0.967 11 residues pruned to eliminate duplicates Z: 14 12.659 1.790 0.349 0.805 1.000 0.615 CB 1.114 15 residues pruned to eliminate duplicates Z: 12 13.046 1.885 0.230 0.907 1.000 1.000 CB 1.206 12 residues pruned to eliminate duplicates Z: 12 13.126 1.743 0.289 0.866 1.000 0.909 CB 1.289 11 residues pruned to eliminate duplicates Z: 11 7.206 1.505 0.013 0.803 1.000 0.800 CB 1.148 11 residues pruned to eliminate duplicates Z: 10 8.796 1.818 0.235 0.714 0.889 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 11 8.405 1.752 0.326 0.626 0.800 0.700 N 1.269 9 residues pruned to eliminate duplicates Z: 13 7.487 1.618 0.166 0.769 0.833 0.583 CB 1.084 13 residues pruned to eliminate duplicates Z: 9 8.552 1.905 0.141 0.765 0.875 0.750 N 1.258 11 residues pruned to eliminate duplicates Z: 12 9.450 1.748 0.305 0.775 0.818 0.545 CB 1.197 11 residues pruned to eliminate duplicates Z: 12 8.472 1.719 0.142 0.757 0.818 0.364 N 1.265 12 residues pruned to eliminate duplicates Z: 12 6.733 1.671 0.172 0.736 0.818 0.727 N 1.025 12 residues pruned to eliminate duplicates Z: 9 2.286 1.687 0.297 0.307 0.375 0.125 CB 1.221 Z: 6 3.654 1.670 0.253 0.365 0.600 0.400 N 1.505 9 residues pruned to eliminate duplicates Z: 8 3.049 1.717 -0.069 0.290 0.857 0.286 CB 1.064 Z: 6 4.147 2.064 -0.330 0.578 1.000 0.800 CB 1.243 5 residues pruned to eliminate duplicates 6 1.619 1.770 0.125 0.233 0.600 0.400 CB 0.827 ? 7 1.568 1.035 0.859 0.441 0.833 0.333 N 0.424 ? Z: 6 3.105 1.293 0.300 0.321 1.000 0.800 C 1.006 Z: 9 12.808 1.864 0.642 0.673 0.875 0.500 CB 1.441 10 residues pruned to eliminate duplicates Z: 10 10.616 1.706 0.714 0.746 0.889 0.333 CB 1.093 10 residues pruned to eliminate duplicates Z: 7 9.448 1.897 0.402 0.485 1.000 0.167 N 1.473 7 residues pruned to eliminate duplicates Z: 12 11.778 1.903 0.536 0.493 0.818 0.273 CB 1.496 10 residues pruned to eliminate duplicates Z: 11 10.152 1.666 0.694 0.667 0.900 0.700 CB 1.083 11 residues pruned to eliminate duplicates Z: 11 12.072 1.974 0.748 0.507 0.700 0.500 N 1.570 12 residues pruned to eliminate duplicates Z: 8 8.588 2.087 0.321 0.602 0.714 0.571 CB 1.497 8 residues pruned to eliminate duplicates Z: 11 9.029 1.952 0.570 0.505 0.700 0.500 CB 1.324 12 residues pruned to eliminate duplicates 92 residues left after pruning, divided into chains as follows: A: 13 B: 7 C: 9 D: 9 E: 8 F: 14 G: 13 H: 9 I: 10 CC for partial structure against native data = 11.44 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.428, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 977 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 159 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.246 1.809 0.022 0.786 1.000 0.429 CB 1.470 B: 11 3.735 1.698 0.080 0.415 0.800 0.600 CB 0.879 C: 9 6.501 1.672 0.352 0.779 0.750 0.500 O 1.060 D: 6 7.661 1.576 0.792 0.521 1.000 0.800 N 1.189 E: 7 7.712 1.809 0.139 0.812 1.000 0.833 CB 1.165 F: 6 4.001 1.545 -0.063 0.810 1.000 0.600 CB 0.944 G: 10 9.295 1.753 0.356 0.808 0.889 0.667 N 1.121 H: 6 5.288 1.876 -0.011 0.832 1.000 1.000 CB 0.957 I: 6 3.779 1.621 -0.237 0.823 1.000 0.400 N 1.033 6 residues pruned to eliminate duplicates J: 6 2.248 1.856 -0.628 0.799 1.000 0.800 CB 1.121 6 residues pruned to eliminate duplicates K: 10 6.918 1.691 0.421 0.445 1.000 0.444 CB 1.016 L: 11 6.970 1.726 0.361 0.391 0.800 0.500 N 1.316 M: 6 3.625 1.859 0.113 0.498 0.800 0.400 CB 0.981 N: 9 7.404 1.835 0.578 0.344 0.750 0.500 O 1.427 7 residues pruned to eliminate duplicates O: 8 9.741 1.879 0.401 0.803 0.857 0.714 CB 1.252 9 residues pruned to eliminate duplicates P: 8 2.339 1.847 -0.032 0.165 0.714 0.571 CB 1.041 6 1.280 1.234 0.362 0.620 0.800 0.600 CB 0.380 ? Q: 19 6.904 1.748 0.223 0.323 0.889 0.611 CB 1.040 6 residues pruned to eliminate duplicates 6 1.884 1.853 0.442 0.717 0.600 0.600 CB 0.432 ? R: 6 3.489 1.227 0.322 0.576 1.000 0.800 N 0.894 S: 12 4.638 1.819 0.299 0.246 0.636 0.364 CB 1.246 12 residues pruned to eliminate duplicates T: 8 4.035 1.813 0.256 0.253 0.714 0.571 O 1.244 8 residues pruned to eliminate duplicates U: 14 6.530 1.682 0.327 0.350 0.692 0.538 O 1.379 10 residues pruned to eliminate duplicates V: 9 5.640 1.736 0.093 0.776 0.750 0.500 CB 1.098 9 residues pruned to eliminate duplicates W: 6 7.752 1.934 0.238 0.828 1.000 0.800 CB 1.090 6 residues pruned to eliminate duplicates X: 8 3.095 1.595 0.060 0.622 0.714 0.571 CB 0.864 8 residues pruned to eliminate duplicates Y: 7 6.018 1.757 0.013 0.872 1.000 1.000 N 1.006 7 residues pruned to eliminate duplicates Z: 12 9.417 1.665 0.092 0.867 1.000 0.636 CB 1.143 10 residues pruned to eliminate duplicates Z: 7 4.002 1.851 0.239 0.245 0.833 0.333 CB 1.147 9 residues pruned to eliminate duplicates Z: 12 10.354 1.756 0.076 0.871 1.000 0.909 O 1.204 5 residues pruned to eliminate duplicates Z: 12 4.917 1.560 0.356 0.516 0.909 0.545 CB 0.759 7 1.775 1.407 0.611 0.351 0.500 0.333 CB 0.751 ? Z: 6 6.553 1.841 0.036 0.855 1.000 1.000 N 1.133 6 residues pruned to eliminate duplicates Z: 6 3.589 1.488 0.024 0.531 1.000 0.600 CB 1.021 Z: 10 4.481 1.596 0.380 0.349 0.778 0.444 O 1.027 10 residues pruned to eliminate duplicates Z: 8 4.225 1.185 0.549 0.670 1.000 0.714 N 0.743 Z: 10 4.379 1.398 0.259 0.364 0.889 0.444 CB 1.080 Z: 6 2.987 1.717 -0.335 0.776 0.800 0.800 CB 1.147 6 residues pruned to eliminate duplicates Z: 12 11.885 1.714 0.388 0.816 1.000 0.636 N 1.144 24 residues pruned to eliminate duplicates Z: 6 3.289 1.648 -0.114 0.664 0.800 0.800 CB 1.082 Z: 6 2.007 1.451 0.736 0.295 0.600 0.400 CB 0.747 Z: 19 7.018 1.749 0.270 0.352 0.833 0.611 CB 1.049 19 residues pruned to eliminate duplicates 6 0.510 1.313 0.311 0.100 0.400 0.400 N 0.552 ? Z: 10 4.660 1.557 0.251 0.365 0.778 0.333 CB 1.185 Z: 10 8.889 1.668 0.343 0.789 1.000 0.778 CB 1.026 8 1.351 1.388 0.034 0.341 0.571 0.429 CB 0.740 ? Using tripeptides from previous cycle as seeds 6 1.000 1.556 -0.361 0.183 0.600 0.600 N 1.099 ? Z: 8 2.872 1.263 0.535 0.442 0.714 0.571 O 0.832 8 residues pruned to eliminate duplicates Z: 9 4.818 1.609 0.412 0.361 1.000 0.375 N 0.871 9 residues pruned to eliminate duplicates Z: 6 6.718 1.822 0.735 0.337 0.800 0.600 N 1.419 6 residues pruned to eliminate duplicates Z: 12 7.579 1.826 0.499 0.255 0.818 0.636 CB 1.352 12 residues pruned to eliminate duplicates Z: 7 4.753 1.640 0.204 0.338 1.000 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 14 8.205 1.816 0.205 0.472 0.846 0.538 CB 1.265 14 residues pruned to eliminate duplicates Z: 7 6.063 1.584 0.278 0.703 0.833 0.833 CB 1.221 Z: 7 8.616 1.653 0.787 0.735 0.833 0.500 N 1.157 Z: 7 8.831 1.875 0.491 0.827 0.833 0.500 N 1.166 7 residues pruned to eliminate duplicates Z: 10 7.148 1.645 0.647 0.574 0.889 0.667 N 0.921 8 residues pruned to eliminate duplicates Z: 6 7.918 1.838 0.416 0.805 1.000 0.600 N 1.043 6 residues pruned to eliminate duplicates Z: 11 8.912 1.752 0.500 0.454 0.900 0.700 CB 1.248 10 residues pruned to eliminate duplicates Z: 6 5.533 1.765 0.245 0.402 1.000 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 13 9.572 1.730 0.490 0.493 0.917 0.667 CB 1.178 12 residues pruned to eliminate duplicates Z: 13 8.392 1.759 0.186 0.432 0.917 0.250 CB 1.359 13 residues pruned to eliminate duplicates Z: 11 7.983 1.797 0.290 0.487 1.000 0.500 CB 1.103 11 residues pruned to eliminate duplicates Z: 8 9.337 1.886 -0.109 0.802 1.000 0.714 CB 1.613 8 residues pruned to eliminate duplicates Z: 9 9.051 1.670 0.055 0.847 1.000 0.875 CB 1.350 9 residues pruned to eliminate duplicates Z: 8 10.250 1.865 0.025 0.805 1.000 0.714 CB 1.553 8 residues pruned to eliminate duplicates Z: 6 5.988 1.981 -0.038 0.644 0.800 0.600 CB 1.536 6 residues pruned to eliminate duplicates Z: 9 8.740 1.670 0.461 0.632 0.875 0.625 N 1.278 8 residues pruned to eliminate duplicates Z: 12 10.621 1.822 0.294 0.778 0.909 0.545 CB 1.169 Z: 13 13.450 1.888 0.186 0.856 1.000 0.833 CB 1.279 12 residues pruned to eliminate duplicates Z: 14 12.650 1.813 0.332 0.823 0.923 0.769 CB 1.189 13 residues pruned to eliminate duplicates Z: 7 3.952 1.672 0.627 0.768 0.833 0.500 CB 0.561 7 residues pruned to eliminate duplicates Z: 15 8.358 1.735 0.308 0.695 0.857 0.429 CB 0.961 15 residues pruned to eliminate duplicates Z: 12 13.368 1.947 0.342 0.741 0.909 0.545 CB 1.367 12 residues pruned to eliminate duplicates Z: 11 9.158 1.969 -0.071 0.855 0.900 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 9 9.476 1.931 0.156 0.876 0.875 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 14 13.130 1.864 0.266 0.819 1.000 0.692 CB 1.170 15 residues pruned to eliminate duplicates Z: 14 13.358 1.831 0.233 0.863 1.000 0.692 CB 1.205 13 residues pruned to eliminate duplicates Z: 12 12.205 1.777 0.265 0.860 1.000 0.727 CB 1.204 12 residues pruned to eliminate duplicates Z: 14 12.793 1.842 0.244 0.838 0.923 0.769 CB 1.254 14 residues pruned to eliminate duplicates Z: 8 4.924 1.585 -0.080 0.737 1.000 0.429 N 1.032 7 residues pruned to eliminate duplicates Z: 8 4.803 1.681 -0.296 0.787 1.000 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 11 8.880 1.785 -0.030 0.827 0.900 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 13 10.143 1.710 0.106 0.793 0.917 0.417 CB 1.305 13 residues pruned to eliminate duplicates Z: 13 9.096 1.715 0.095 0.802 0.833 0.583 N 1.288 13 residues pruned to eliminate duplicates Z: 12 8.916 1.738 0.223 0.736 0.909 0.636 N 1.126 12 residues pruned to eliminate duplicates Z: 16 6.845 1.580 0.319 0.474 0.800 0.400 N 1.088 16 residues pruned to eliminate duplicates Z: 11 8.419 1.778 0.223 0.740 0.800 0.600 CB 1.235 11 residues pruned to eliminate duplicates Z: 12 7.807 1.732 0.219 0.702 0.909 0.545 N 1.021 12 residues pruned to eliminate duplicates Z: 10 9.872 1.870 0.197 0.753 0.889 0.556 CB 1.320 10 residues pruned to eliminate duplicates Z: 7 8.350 1.803 0.385 0.668 0.833 0.500 CB 1.402 7 residues pruned to eliminate duplicates Z: 6 2.136 1.830 -0.293 0.218 0.800 0.400 CB 1.286 12 residues pruned to eliminate duplicates Z: 7 6.733 2.008 0.095 0.618 1.000 0.833 CB 1.118 10 residues pruned to eliminate duplicates Z: 11 6.751 1.616 0.299 0.581 0.800 0.400 CB 1.177 9 residues pruned to eliminate duplicates Z: 9 8.815 1.771 0.194 0.781 0.875 0.500 CB 1.315 9 residues pruned to eliminate duplicates Z: 8 11.844 1.965 0.597 0.706 0.857 0.571 O 1.380 8 residues pruned to eliminate duplicates Z: 11 13.893 1.994 0.660 0.603 0.800 0.300 CB 1.505 8 residues pruned to eliminate duplicates Z: 8 16.917 1.961 0.876 0.818 0.857 0.714 CB 1.539 12 residues pruned to eliminate duplicates Z: 8 13.849 1.891 0.617 0.781 0.857 0.571 O 1.558 8 residues pruned to eliminate duplicates Z: 10 8.777 2.025 0.743 0.484 0.667 0.556 CB 1.264 10 residues pruned to eliminate duplicates Z: 15 7.460 1.739 0.438 0.406 0.714 0.571 CB 1.232 15 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 17 B: 7 C: 6 D: 7 E: 12 F: 9 G: 14 H: 13 I: 7 J: 9 CC for partial structure against native data = 15.10 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.437, Connect. = 0.622 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.618, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.619, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.619, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 973 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.814 1.884 0.087 0.803 1.000 0.857 CB 1.390 B: 7 4.667 1.788 -0.193 0.688 1.000 0.833 CB 1.112 C: 7 3.782 1.658 -0.255 0.834 0.833 0.667 CB 1.126 7 residues pruned to eliminate duplicates D: 7 4.380 1.656 0.088 0.747 0.833 0.667 CB 0.955 7 residues pruned to eliminate duplicates E: 6 6.812 1.532 0.689 0.648 1.000 0.800 CB 1.026 F: 9 6.110 1.686 0.538 0.632 0.875 0.750 CB 0.841 G: 8 2.926 1.593 0.065 0.214 0.714 0.571 O 1.279 H: 7 3.636 1.609 0.497 0.276 0.667 0.500 CB 1.192 I: 12 7.291 1.689 0.069 0.845 0.909 0.727 CB 0.995 J: 14 8.347 1.765 0.370 0.316 0.846 0.462 CB 1.386 K: 6 5.316 1.523 0.262 0.787 1.000 0.800 N 0.961 L: 8 5.163 1.487 0.312 0.689 1.000 0.571 CB 0.841 M: 9 9.444 1.805 0.640 0.763 0.750 0.750 N 1.191 N: 8 3.518 1.440 0.499 0.503 0.857 0.429 CB 0.716 O: 11 6.864 1.737 0.361 0.386 0.800 0.500 N 1.296 11 residues pruned to eliminate duplicates P: 8 6.854 1.484 0.228 0.891 1.000 0.857 N 1.023 6 1.447 1.490 0.034 0.442 1.000 0.800 CB 0.446 ? Q: 14 6.355 1.766 0.343 0.316 0.692 0.308 N 1.315 14 residues pruned to eliminate duplicates R: 13 3.488 1.555 0.318 0.295 0.750 0.583 CB 0.824 8 residues pruned to eliminate duplicates S: 7 6.326 1.862 -0.056 0.804 0.833 0.833 CB 1.351 7 residues pruned to eliminate duplicates T: 9 6.649 1.535 0.080 0.768 1.000 0.875 CB 1.118 8 residues pruned to eliminate duplicates U: 10 3.735 1.593 0.389 0.178 0.667 0.333 CB 1.245 V: 8 3.119 1.691 0.013 0.570 0.857 0.714 CB 0.750 W: 8 4.075 1.667 0.021 0.740 0.714 0.714 N 1.022 X: 6 4.486 1.452 0.419 0.598 1.000 0.600 O 0.887 Y: 6 4.443 1.547 0.206 0.724 1.000 0.600 CB 0.871 5 residues pruned to eliminate duplicates Z: 11 7.321 1.852 0.063 0.695 0.800 0.600 CB 1.230 Z: 16 8.862 1.924 0.475 0.289 0.667 0.400 CB 1.532 12 residues pruned to eliminate duplicates Z: 9 9.403 1.694 0.398 0.736 1.000 0.625 N 1.136 7 residues pruned to eliminate duplicates Z: 6 3.585 1.330 0.137 0.807 1.000 1.000 N 0.811 Z: 6 6.019 1.323 0.701 0.705 1.000 0.800 N 0.993 Z: 11 10.626 1.678 0.281 0.790 0.900 0.800 O 1.347 11 residues pruned to eliminate duplicates Z: 11 11.828 1.726 0.255 0.864 1.000 0.900 O 1.266 10 residues pruned to eliminate duplicates Z: 10 4.596 1.654 0.459 0.322 0.778 0.444 N 0.992 10 residues pruned to eliminate duplicates Z: 13 12.040 1.788 0.152 0.872 0.917 0.917 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 9.512 1.663 0.475 0.728 0.750 0.417 N 1.215 9 residues pruned to eliminate duplicates Z: 8 2.160 1.237 0.568 0.258 0.571 0.286 N 0.972 Z: 9 6.545 1.661 0.343 0.585 0.750 0.500 CB 1.274 Z: 9 8.434 1.618 0.672 0.668 0.875 0.625 CB 1.079 6 0.673 1.305 0.473 0.445 0.400 0.400 CB 0.414 ? Z: 6 4.917 1.694 0.409 0.715 0.800 0.400 CB 0.948 15 residues pruned to eliminate duplicates Z: 6 3.206 1.626 0.387 0.288 0.600 0.400 O 1.345 Z: 6 2.064 1.288 0.416 0.273 0.600 0.400 CA 1.092 Z: 8 2.348 1.426 0.412 0.244 0.571 0.429 CB 1.036 Z: 11 3.439 1.449 0.300 0.479 0.600 0.400 N 0.983 Using tripeptides from previous cycle as seeds Z: 7 2.483 1.984 -0.277 0.213 0.667 0.167 O 1.487 7 residues pruned to eliminate duplicates Z: 18 9.760 1.809 0.355 0.298 0.882 0.529 N 1.370 18 residues pruned to eliminate duplicates Z: 17 7.706 1.830 0.215 0.253 0.812 0.375 N 1.415 17 residues pruned to eliminate duplicates Z: 15 6.771 1.835 0.307 0.262 0.714 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 10 5.599 1.838 0.060 0.350 0.889 0.556 O 1.269 10 residues pruned to eliminate duplicates Z: 8 5.067 2.004 0.276 0.435 0.571 0.571 O 1.401 8 residues pruned to eliminate duplicates Z: 15 8.245 1.792 0.365 0.293 0.857 0.357 O 1.325 15 residues pruned to eliminate duplicates Z: 12 4.665 1.899 0.208 0.232 0.636 0.455 O 1.316 12 residues pruned to eliminate duplicates Z: 10 7.446 1.824 0.327 0.361 0.889 0.222 N 1.340 11 residues pruned to eliminate duplicates Z: 9 3.171 1.314 0.526 0.259 0.750 0.500 O 0.982 9 residues pruned to eliminate duplicates Z: 7 6.406 1.832 0.477 0.347 0.833 0.500 N 1.370 7 residues pruned to eliminate duplicates Z: 15 6.197 1.763 0.279 0.239 0.714 0.286 O 1.391 14 residues pruned to eliminate duplicates Z: 6 3.713 1.390 0.562 0.607 1.000 0.800 CB 0.690 6 residues pruned to eliminate duplicates Z: 8 6.061 1.652 0.321 0.520 0.857 0.571 N 1.201 8 residues pruned to eliminate duplicates Z: 6 5.633 1.744 -0.049 0.688 1.000 0.600 O 1.278 6 residues pruned to eliminate duplicates Z: 7 6.874 1.662 0.268 0.666 1.000 0.833 N 1.142 7 residues pruned to eliminate duplicates Z: 12 3.996 1.523 0.468 0.299 0.727 0.455 N 0.927 Z: 8 4.174 1.587 0.402 0.320 0.857 0.429 CB 1.009 Z: 6 4.903 1.751 0.424 0.378 0.800 0.400 CB 1.252 Z: 13 8.881 1.784 0.402 0.440 0.833 0.500 CB 1.309 6 residues pruned to eliminate duplicates Z: 13 9.264 1.839 0.292 0.462 1.000 0.333 N 1.170 20 residues pruned to eliminate duplicates Z: 6 3.781 1.555 0.359 0.240 1.000 0.800 O 1.080 6 residues pruned to eliminate duplicates Z: 12 13.213 1.837 0.478 0.584 1.000 0.818 N 1.353 14 residues pruned to eliminate duplicates Z: 6 10.163 2.111 0.101 0.722 1.000 0.600 CB 1.601 6 residues pruned to eliminate duplicates Z: 7 3.534 1.536 0.225 0.594 0.667 0.167 O 1.051 7 residues pruned to eliminate duplicates Z: 8 11.783 1.826 0.685 0.552 1.000 0.286 CB 1.376 8 residues pruned to eliminate duplicates Z: 8 8.028 1.851 0.161 0.678 0.857 0.714 O 1.399 8 residues pruned to eliminate duplicates Z: 10 8.933 1.676 0.263 0.646 1.000 0.556 O 1.228 10 residues pruned to eliminate duplicates Z: 12 6.148 1.635 0.110 0.629 0.909 0.636 CB 0.996 12 residues pruned to eliminate duplicates Z: 8 8.456 1.841 0.037 0.768 1.000 0.571 CB 1.320 8 residues pruned to eliminate duplicates Z: 11 13.673 1.935 0.396 0.805 1.000 0.800 CB 1.228 11 residues pruned to eliminate duplicates Z: 13 15.006 1.887 0.357 0.869 1.000 0.667 CB 1.235 14 residues pruned to eliminate duplicates Z: 15 10.824 1.755 0.272 0.793 0.929 0.643 CB 1.079 15 residues pruned to eliminate duplicates Z: 13 10.138 1.859 0.208 0.710 1.000 0.750 CB 1.077 13 residues pruned to eliminate duplicates Z: 13 8.135 1.820 0.179 0.708 0.833 0.667 CB 1.087 13 residues pruned to eliminate duplicates Z: 14 6.789 1.809 0.108 0.511 0.769 0.462 CB 1.208 14 residues pruned to eliminate duplicates Z: 11 10.305 1.828 0.263 0.887 0.900 0.800 CB 1.130 11 residues pruned to eliminate duplicates Z: 13 13.544 1.830 0.246 0.893 1.000 0.667 CB 1.231 13 residues pruned to eliminate duplicates Z: 11 11.243 1.921 0.348 0.879 0.900 0.800 CB 1.106 11 residues pruned to eliminate duplicates Z: 13 13.302 1.883 0.282 0.871 1.000 0.750 CB 1.160 13 residues pruned to eliminate duplicates Z: 13 12.784 1.874 0.217 0.852 1.000 0.833 CB 1.196 13 residues pruned to eliminate duplicates Z: 10 6.607 1.685 -0.027 0.635 1.000 0.444 N 1.182 Z: 8 7.628 1.702 0.098 0.684 1.000 0.429 N 1.304 16 residues pruned to eliminate duplicates 6 1.728 1.693 -0.232 0.387 0.600 0.400 CB 1.117 ? Z: 11 4.120 1.630 0.111 0.412 0.800 0.600 N 0.987 11 residues pruned to eliminate duplicates Z: 8 5.413 1.842 -0.182 0.802 0.857 0.714 N 1.217 8 residues pruned to eliminate duplicates Z: 11 6.191 1.723 -0.139 0.626 0.900 0.400 N 1.301 11 residues pruned to eliminate duplicates Z: 12 7.071 1.797 -0.100 0.654 0.909 0.364 N 1.258 12 residues pruned to eliminate duplicates Z: 13 6.656 1.727 0.006 0.649 0.833 0.583 N 1.155 13 residues pruned to eliminate duplicates Z: 12 7.410 1.749 0.182 0.716 0.727 0.455 N 1.221 12 residues pruned to eliminate duplicates Z: 12 10.110 1.775 0.352 0.714 0.818 0.545 N 1.279 12 residues pruned to eliminate duplicates Z: 11 7.297 1.681 0.238 0.712 0.900 0.400 N 1.017 11 residues pruned to eliminate duplicates Z: 7 5.637 2.093 0.107 0.550 1.000 0.500 CB 0.946 5 residues pruned to eliminate duplicates Z: 11 5.240 1.835 0.278 0.500 0.800 0.600 CB 0.883 9 residues pruned to eliminate duplicates Z: 6 3.910 1.954 -0.038 0.426 0.800 0.800 CB 1.256 6 residues pruned to eliminate duplicates Z: 7 5.361 1.941 -0.015 0.485 1.000 0.667 CB 1.163 7 residues pruned to eliminate duplicates Z: 16 10.318 1.756 0.441 0.486 0.933 0.467 CB 1.145 40 residues pruned to eliminate duplicates Z: 10 12.773 1.826 0.507 0.786 0.889 0.778 O 1.354 11 residues pruned to eliminate duplicates Z: 9 15.089 2.025 0.533 0.814 0.875 0.750 CB 1.494 15 residues pruned to eliminate duplicates Z: 10 12.355 1.697 0.611 0.718 1.000 0.556 CB 1.237 10 residues pruned to eliminate duplicates Z: 14 14.175 1.875 0.625 0.473 0.846 0.385 CB 1.566 9 residues pruned to eliminate duplicates Z: 20 12.573 1.800 0.711 0.454 0.842 0.474 CB 1.167 13 residues pruned to eliminate duplicates Z: 13 12.185 1.992 0.672 0.433 0.750 0.500 N 1.510 13 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 8 B: 18 C: 12 D: 8 E: 19 F: 13 G: 21 CC for partial structure against native data = 14.94 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.442, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.596, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.618, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.618, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 959 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 11.766 1.834 0.330 0.711 0.833 0.667 CB 1.380 B: 6 6.816 1.935 -0.009 0.824 1.000 0.600 CB 1.201 C: 13 9.592 1.698 0.199 0.692 0.833 0.667 CB 1.369 D: 7 3.687 1.534 0.076 0.680 0.833 0.833 CB 0.927 E: 9 4.869 1.722 0.305 0.514 0.875 0.750 CB 0.863 F: 6 3.922 2.004 0.160 0.467 0.800 0.800 CB 0.975 G: 7 4.653 1.797 -0.109 0.728 1.000 0.500 CB 0.967 H: 8 3.468 1.652 0.457 0.347 0.571 0.571 N 1.126 I: 9 13.885 1.826 0.716 0.779 0.875 0.750 CB 1.399 11 residues pruned to eliminate duplicates J: 16 9.553 1.854 0.310 0.358 0.933 0.467 CB 1.268 8 residues pruned to eliminate duplicates K: 6 2.076 1.468 0.431 0.291 0.600 0.400 N 0.932 L: 8 8.452 1.695 0.599 0.448 1.000 0.286 O 1.243 8 residues pruned to eliminate duplicates M: 6 5.356 1.491 0.465 0.842 1.000 0.800 N 0.817 N: 6 4.339 1.776 0.367 0.351 1.000 0.400 CB 0.938 6 residues pruned to eliminate duplicates O: 6 2.946 1.460 0.325 0.273 0.800 0.200 CB 1.100 P: 8 9.146 1.891 0.862 0.722 0.714 0.714 N 1.125 8 residues pruned to eliminate duplicates Q: 10 8.007 1.507 0.537 0.619 0.889 0.667 N 1.159 R: 6 4.983 1.502 0.368 0.583 0.800 0.400 O 1.252 S: 8 4.327 1.929 0.126 0.171 0.714 0.143 O 1.572 T: 7 3.666 1.525 0.467 0.713 0.833 0.833 CB 0.662 U: 10 6.140 1.528 0.125 0.831 0.889 0.778 N 1.006 7 residues pruned to eliminate duplicates V: 8 6.788 1.787 0.173 0.821 0.857 0.571 CB 1.081 7 residues pruned to eliminate duplicates W: 6 4.270 1.940 -0.281 0.791 1.000 0.800 CB 1.060 6 residues pruned to eliminate duplicates X: 11 8.386 1.635 0.407 0.849 0.900 0.900 N 0.950 Y: 19 11.301 1.772 0.606 0.448 0.833 0.389 CB 1.185 10 residues pruned to eliminate duplicates 6 0.678 1.552 0.475 0.373 0.400 0.400 CB 0.380 ? Z: 12 3.798 1.709 -0.142 0.385 0.909 0.636 CB 0.971 Z: 11 4.299 1.602 0.122 0.416 0.800 0.400 N 1.032 12 residues pruned to eliminate duplicates 6 1.748 1.367 0.309 0.280 0.600 0.400 N 0.933 ? Z: 13 13.156 1.751 0.387 0.854 1.000 0.917 CB 1.155 11 residues pruned to eliminate duplicates Z: 8 10.069 1.869 0.072 0.857 1.000 0.857 O 1.400 7 residues pruned to eliminate duplicates Z: 8 7.422 1.760 0.140 0.813 1.000 1.000 O 1.066 8 residues pruned to eliminate duplicates Z: 6 3.257 1.395 0.889 0.354 0.600 0.400 CB 1.078 Z: 8 2.476 1.550 0.056 0.489 1.000 0.571 CB 0.578 Z: 9 8.745 1.844 -0.065 0.874 1.000 0.625 O 1.306 9 residues pruned to eliminate duplicates Z: 11 8.172 1.627 0.427 0.326 1.000 0.600 O 1.348 9 residues pruned to eliminate duplicates Z: 6 4.316 1.687 0.651 0.285 0.800 0.400 CB 1.104 Z: 8 6.518 1.738 0.457 0.769 0.714 0.571 CB 1.073 9 1.866 1.500 -0.050 0.320 0.750 0.500 CB 0.753 ? Z: 6 3.120 1.120 0.058 0.714 1.000 0.600 CB 0.970 Z: 6 3.081 1.336 1.255 0.477 0.800 0.600 CB 0.585 Z: 6 4.391 1.412 0.250 0.642 1.000 0.400 CB 0.974 Z: 9 7.098 1.707 0.104 0.821 0.875 0.750 O 1.152 6 1.975 1.304 0.355 0.256 0.800 0.600 N 0.826 ? Z: 6 2.450 1.240 0.517 0.465 0.800 0.600 O 0.754 Z: 6 2.020 1.676 0.056 0.406 0.600 0.200 CB 0.940 6 residues pruned to eliminate duplicates Z: 8 5.390 1.306 0.266 0.846 1.000 0.714 CB 0.915 Z: 11 4.079 1.345 0.363 0.337 0.800 0.500 CB 1.051 Z: 12 9.403 1.680 0.502 0.860 0.909 0.818 CB 0.909 12 residues pruned to eliminate duplicates Z: 8 6.032 1.828 0.084 0.578 1.000 0.714 CB 1.068 Z: 10 2.148 1.449 0.471 0.170 0.556 0.111 N 0.902 Z: 6 8.254 1.441 0.764 0.768 1.000 0.800 N 1.145 6 1.958 1.387 0.226 0.294 0.600 0.400 CB 1.082 ? Using tripeptides from previous cycle as seeds Z: 9 5.683 1.512 0.291 0.693 0.875 0.500 CB 0.986 Z: 12 6.463 1.527 0.563 0.461 0.727 0.545 O 1.168 21 residues pruned to eliminate duplicates Z: 8 9.136 1.633 0.389 0.652 1.000 0.429 O 1.322 10 residues pruned to eliminate duplicates Z: 9 7.516 1.669 0.407 0.608 0.750 0.375 CB 1.362 7 residues pruned to eliminate duplicates Z: 9 6.943 1.706 -0.029 0.749 1.000 0.750 CB 1.187 9 residues pruned to eliminate duplicates Z: 13 7.866 1.685 0.116 0.582 0.917 0.667 CB 1.217 13 residues pruned to eliminate duplicates Z: 18 10.288 1.845 0.468 0.257 0.824 0.294 O 1.477 16 residues pruned to eliminate duplicates Z: 6 3.520 1.744 0.292 0.351 1.000 0.600 O 0.822 6 residues pruned to eliminate duplicates Z: 16 6.670 1.818 0.193 0.307 0.733 0.467 O 1.341 16 residues pruned to eliminate duplicates Z: 13 5.993 1.854 0.368 0.230 0.667 0.333 CB 1.401 13 residues pruned to eliminate duplicates Z: 14 9.656 1.919 0.295 0.337 0.846 0.462 O 1.523 14 residues pruned to eliminate duplicates Z: 16 9.331 1.864 0.416 0.255 0.867 0.267 CB 1.395 16 residues pruned to eliminate duplicates Z: 9 7.748 1.834 0.515 0.356 0.875 0.125 N 1.316 9 residues pruned to eliminate duplicates Z: 12 8.414 1.830 0.454 0.256 0.909 0.273 CB 1.387 12 residues pruned to eliminate duplicates Z: 9 8.775 1.809 0.501 0.406 1.000 0.500 N 1.261 9 residues pruned to eliminate duplicates Z: 10 8.659 1.799 0.345 0.368 1.000 0.556 O 1.374 10 residues pruned to eliminate duplicates Z: 12 9.294 1.801 0.593 0.334 0.818 0.545 O 1.432 12 residues pruned to eliminate duplicates Z: 17 8.576 1.897 0.177 0.304 0.875 0.438 CB 1.365 17 residues pruned to eliminate duplicates Z: 11 7.728 1.833 0.323 0.299 0.900 0.500 N 1.402 11 residues pruned to eliminate duplicates Z: 6 3.055 1.703 0.268 0.297 0.600 0.000 N 1.324 6 residues pruned to eliminate duplicates Z: 14 7.534 1.761 0.531 0.470 0.846 0.615 CB 0.944 9 residues pruned to eliminate duplicates Z: 6 5.687 1.810 0.493 0.381 1.000 0.800 CB 1.069 6 residues pruned to eliminate duplicates Z: 14 6.476 1.641 0.467 0.497 0.923 0.923 CB 0.811 14 residues pruned to eliminate duplicates Z: 15 8.250 1.748 0.374 0.475 0.786 0.571 CB 1.198 14 residues pruned to eliminate duplicates Z: 6 3.195 1.351 0.187 0.454 1.000 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 11 6.611 1.888 0.327 0.520 0.800 0.500 CB 1.023 11 residues pruned to eliminate duplicates Z: 16 6.320 1.677 0.237 0.374 0.800 0.467 CB 1.124 16 residues pruned to eliminate duplicates Z: 12 5.540 1.843 0.177 0.439 0.818 0.545 CB 1.003 12 residues pruned to eliminate duplicates Z: 14 8.128 1.782 0.415 0.448 0.846 0.615 CB 1.115 14 residues pruned to eliminate duplicates Z: 7 8.371 1.953 -0.119 0.786 1.000 0.833 O 1.544 6 residues pruned to eliminate duplicates Z: 7 9.814 1.981 0.225 0.777 1.000 1.000 CB 1.293 8 residues pruned to eliminate duplicates Z: 6 8.978 1.814 0.436 0.751 1.000 0.600 CB 1.232 5 residues pruned to eliminate duplicates Z: 9 10.164 1.730 0.280 0.780 1.000 0.625 O 1.268 8 residues pruned to eliminate duplicates Z: 6 9.725 1.895 0.297 0.734 1.000 0.600 CB 1.434 6 residues pruned to eliminate duplicates Z: 22 11.455 1.718 0.335 0.609 0.905 0.381 CB 1.087 21 residues pruned to eliminate duplicates Z: 15 11.536 1.725 0.184 0.661 1.000 0.571 CB 1.300 14 residues pruned to eliminate duplicates Z: 12 13.851 1.891 0.405 0.752 1.000 0.545 CB 1.256 12 residues pruned to eliminate duplicates Z: 20 12.252 1.806 0.360 0.705 0.842 0.632 CB 1.129 21 residues pruned to eliminate duplicates Z: 9 11.890 1.940 0.260 0.894 1.000 1.000 CB 1.233 10 residues pruned to eliminate duplicates Z: 9 11.957 1.839 0.350 0.893 1.000 0.875 CB 1.222 9 residues pruned to eliminate duplicates Z: 14 9.464 1.785 0.095 0.746 1.000 0.692 CB 1.077 14 residues pruned to eliminate duplicates Z: 19 12.229 1.818 0.240 0.691 0.944 0.667 CB 1.136 19 residues pruned to eliminate duplicates Z: 13 12.220 1.844 0.180 0.831 1.000 0.667 CB 1.219 13 residues pruned to eliminate duplicates Z: 13 11.620 1.835 0.280 0.806 1.000 0.750 CB 1.093 13 residues pruned to eliminate duplicates Z: 11 2.448 1.730 0.399 0.055 0.500 0.100 N 1.153 11 residues pruned to eliminate duplicates Z: 21 11.936 1.882 0.354 0.580 0.800 0.500 CB 1.213 20 residues pruned to eliminate duplicates Z: 6 4.567 1.849 0.421 0.468 0.600 0.600 O 1.338 6 residues pruned to eliminate duplicates Z: 7 3.287 2.055 -0.044 0.542 0.667 0.667 CB 0.983 6 residues pruned to eliminate duplicates Z: 19 8.028 1.807 0.320 0.580 0.833 0.722 CB 0.882 19 residues pruned to eliminate duplicates Z: 7 4.594 1.473 0.452 0.445 1.000 0.667 CB 0.927 Z: 8 9.415 1.774 0.332 0.828 1.000 0.571 CB 1.134 20 residues pruned to eliminate duplicates Z: 9 8.687 1.886 0.368 0.786 0.750 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 6 7.206 1.812 0.393 0.735 0.800 0.600 N 1.293 6 residues pruned to eliminate duplicates Z: 10 8.923 1.880 0.131 0.721 0.889 0.556 CB 1.289 11 residues pruned to eliminate duplicates Z: 10 10.867 1.864 0.259 0.800 0.889 0.667 N 1.336 10 residues pruned to eliminate duplicates Z: 12 10.397 1.798 0.233 0.736 0.909 0.455 N 1.259 13 residues pruned to eliminate duplicates Z: 9 10.670 1.885 0.434 0.724 0.875 0.625 N 1.302 9 residues pruned to eliminate duplicates Z: 10 9.253 1.865 0.242 0.778 0.889 0.444 N 1.172 10 residues pruned to eliminate duplicates Z: 10 9.244 1.886 0.113 0.780 0.889 0.444 N 1.289 9 residues pruned to eliminate duplicates Z: 15 6.350 1.818 0.371 0.348 0.714 0.429 CB 1.124 12 residues pruned to eliminate duplicates Z: 16 14.959 1.905 0.564 0.556 0.867 0.533 CB 1.416 20 residues pruned to eliminate duplicates Z: 17 8.397 1.801 0.399 0.412 0.750 0.312 CB 1.218 17 residues pruned to eliminate duplicates Z: 14 6.997 1.856 0.220 0.447 0.769 0.385 CB 1.177 14 residues pruned to eliminate duplicates Z: 16 12.346 1.898 0.433 0.539 0.867 0.533 CB 1.301 20 residues pruned to eliminate duplicates Z: 12 9.968 1.742 0.602 0.577 0.727 0.455 O 1.375 12 residues pruned to eliminate duplicates Z: 21 13.065 1.840 0.430 0.465 0.800 0.450 CB 1.438 21 residues pruned to eliminate duplicates Z: 25 11.025 1.854 0.451 0.357 0.708 0.417 CB 1.379 25 residues pruned to eliminate duplicates Z: 16 11.764 1.921 0.775 0.506 0.800 0.467 CB 1.107 16 residues pruned to eliminate duplicates Z: 14 11.613 1.953 0.455 0.392 0.846 0.615 CB 1.501 14 residues pruned to eliminate duplicates Z: 21 14.506 1.869 0.582 0.465 0.900 0.550 CB 1.263 15 residues pruned to eliminate duplicates Z: 8 17.549 1.904 0.840 0.797 1.000 0.571 O 1.460 8 residues pruned to eliminate duplicates Z: 20 14.889 1.880 0.770 0.404 0.789 0.579 CB 1.439 21 residues pruned to eliminate duplicates Z: 9 16.148 2.140 0.517 0.629 0.875 0.625 CB 1.781 9 residues pruned to eliminate duplicates Z: 19 8.483 1.750 0.593 0.245 0.778 0.444 CB 1.237 19 residues pruned to eliminate duplicates Z: 7 2.668 1.718 0.058 0.164 0.667 0.333 CB 1.353 7 residues pruned to eliminate duplicates Z: 20 6.928 1.770 0.499 0.281 0.737 0.263 CB 1.042 20 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 9 B: 20 C: 15 D: 9 E: 21 F: 13 G: 20 CC for partial structure against native data = 16.37 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.442, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.525, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.617, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 933 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 165 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.103 1.767 0.741 0.769 0.889 0.444 N 1.355 B: 9 10.887 1.897 0.194 0.841 0.875 0.750 CB 1.448 C: 6 2.132 1.700 0.260 0.361 0.800 0.400 CB 0.646 9 1.224 1.682 0.079 0.188 0.750 0.250 CB 0.462 ? D: 13 10.025 1.476 0.695 0.774 0.833 0.667 N 1.090 E: 16 7.792 1.859 0.090 0.270 0.867 0.400 CB 1.489 F: 9 5.177 1.867 -0.143 0.492 0.875 0.500 CB 1.317 G: 7 7.223 1.708 0.133 0.736 1.000 0.667 N 1.233 H: 7 4.009 1.642 0.255 0.339 0.833 0.667 CB 1.136 I: 6 5.759 1.983 -0.009 0.752 0.800 0.400 CB 1.309 J: 8 7.286 1.761 0.407 0.759 0.857 0.571 CB 1.030 6 residues pruned to eliminate duplicates K: 11 6.028 1.765 0.048 0.373 0.900 0.500 CB 1.311 8 residues pruned to eliminate duplicates L: 6 5.689 1.715 0.991 0.500 0.600 0.600 N 1.242 6 residues pruned to eliminate duplicates M: 9 2.813 1.377 0.505 0.200 0.750 0.375 N 0.915 N: 6 3.303 1.863 0.191 0.491 0.600 0.600 O 1.119 O: 6 3.498 1.471 0.426 0.294 0.800 0.600 N 1.174 P: 6 4.664 1.383 0.560 0.887 1.000 0.800 N 0.697 6 residues pruned to eliminate duplicates Q: 7 5.830 1.811 0.036 0.714 0.833 0.833 N 1.255 6 residues pruned to eliminate duplicates R: 15 10.155 1.883 0.405 0.387 0.929 0.571 CB 1.246 17 residues pruned to eliminate duplicates S: 9 7.903 1.837 0.276 0.478 0.875 0.625 CB 1.393 11 residues pruned to eliminate duplicates T: 6 4.369 1.516 0.985 0.443 0.600 0.600 N 1.147 6 residues pruned to eliminate duplicates U: 15 8.381 1.670 0.385 0.295 0.929 0.429 N 1.312 11 residues pruned to eliminate duplicates V: 7 5.624 1.591 0.028 0.820 1.000 0.833 N 1.063 W: 8 5.457 1.525 0.279 0.411 0.857 0.286 O 1.354 8 residues pruned to eliminate duplicates X: 6 3.807 1.479 0.728 0.589 0.800 0.400 N 0.765 Y: 8 3.511 1.714 -0.146 0.773 1.000 0.714 CB 0.712 Z: 9 3.748 1.391 0.398 0.335 0.750 0.250 CB 1.089 Z: 11 7.456 1.752 0.084 0.835 0.900 0.600 N 1.033 Z: 7 4.223 1.557 0.174 0.766 0.833 0.833 CB 0.894 7 residues pruned to eliminate duplicates Z: 16 6.382 1.834 0.205 0.240 0.733 0.533 O 1.374 12 residues pruned to eliminate duplicates Z: 8 3.796 1.516 0.205 0.367 0.714 0.286 N 1.269 Z: 12 4.999 1.527 0.280 0.462 0.727 0.455 N 1.102 Z: 6 2.329 1.439 0.447 0.247 0.600 0.600 C 1.116 Z: 12 4.869 1.746 0.210 0.366 0.636 0.545 CB 1.262 Z: 7 5.713 1.858 -0.019 0.725 0.833 0.667 CB 1.253 7 residues pruned to eliminate duplicates Z: 6 2.549 1.672 0.439 0.323 0.600 0.400 CB 0.960 Z: 8 2.945 1.496 0.396 0.386 0.571 0.429 CB 1.053 10 1.834 1.480 -0.005 0.210 0.667 0.222 CB 0.877 ? Z: 12 5.599 1.519 0.338 0.683 0.727 0.636 CB 0.965 12 residues pruned to eliminate duplicates Z: 8 2.126 1.324 0.539 0.205 0.714 0.429 O 0.783 Z: 6 2.488 1.550 0.135 0.614 0.800 0.600 CB 0.709 Using tripeptides from previous cycle as seeds Z: 8 6.518 1.658 0.827 0.655 0.857 0.429 CB 0.822 8 residues pruned to eliminate duplicates Z: 10 6.045 1.707 0.289 0.483 0.667 0.444 N 1.398 10 residues pruned to eliminate duplicates Z: 10 5.072 1.638 0.462 0.462 1.000 0.222 CB 0.734 10 residues pruned to eliminate duplicates Z: 12 5.881 1.516 0.393 0.517 0.727 0.636 CB 1.135 12 residues pruned to eliminate duplicates Z: 7 5.401 1.827 0.438 0.365 0.833 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 7 7.106 1.800 0.842 0.406 0.667 0.500 N 1.449 7 residues pruned to eliminate duplicates Z: 15 5.614 1.602 0.380 0.363 0.714 0.357 CB 1.101 Z: 15 7.289 1.924 0.194 0.206 0.786 0.286 CB 1.530 15 residues pruned to eliminate duplicates Z: 14 5.942 1.900 0.417 0.236 0.615 0.308 CB 1.350 22 residues pruned to eliminate duplicates Z: 7 4.169 2.079 0.073 0.254 0.667 0.333 O 1.518 7 residues pruned to eliminate duplicates Z: 14 6.543 1.845 0.306 0.275 0.692 0.231 CB 1.404 14 residues pruned to eliminate duplicates Z: 11 6.373 1.975 0.270 0.250 0.700 0.300 CB 1.530 11 residues pruned to eliminate duplicates Z: 15 5.938 1.848 0.340 0.242 0.643 0.286 CB 1.344 15 residues pruned to eliminate duplicates Z: 9 4.311 2.048 -0.193 0.302 0.750 0.250 CB 1.533 9 residues pruned to eliminate duplicates Z: 16 7.490 1.883 0.155 0.322 0.800 0.467 O 1.351 16 residues pruned to eliminate duplicates Z: 14 5.616 1.913 0.261 0.215 0.692 0.231 CB 1.305 14 residues pruned to eliminate duplicates Z: 17 9.428 1.915 0.163 0.287 0.875 0.375 O 1.536 17 residues pruned to eliminate duplicates Z: 14 9.669 1.903 0.243 0.360 0.923 0.615 O 1.427 14 residues pruned to eliminate duplicates Z: 18 10.047 1.802 0.376 0.312 0.824 0.529 O 1.470 18 residues pruned to eliminate duplicates Z: 20 11.521 1.747 0.515 0.353 0.895 0.421 CB 1.308 20 residues pruned to eliminate duplicates Z: 19 9.950 1.814 0.406 0.239 0.889 0.444 CB 1.400 19 residues pruned to eliminate duplicates Z: 20 10.159 1.669 0.406 0.266 0.947 0.526 N 1.368 20 residues pruned to eliminate duplicates Z: 7 4.151 1.750 0.487 0.223 0.833 0.333 N 1.081 7 residues pruned to eliminate duplicates Z: 11 4.199 1.603 0.506 0.204 0.800 0.500 N 0.977 11 residues pruned to eliminate duplicates Z: 15 7.931 1.766 0.162 0.388 0.929 0.429 CB 1.253 8 residues pruned to eliminate duplicates Z: 6 2.884 1.590 0.380 0.225 0.800 0.600 N 1.014 Z: 12 9.629 1.836 0.428 0.429 0.909 0.545 N 1.312 18 residues pruned to eliminate duplicates Z: 13 8.073 1.814 0.260 0.477 0.917 0.750 N 1.138 13 residues pruned to eliminate duplicates Z: 6 3.246 1.362 0.065 0.427 1.000 0.600 C 1.079 6 residues pruned to eliminate duplicates Z: 15 9.826 1.792 0.461 0.433 0.929 0.571 N 1.158 14 residues pruned to eliminate duplicates Z: 6 2.086 1.245 0.541 0.200 1.000 0.600 N 0.695 6 residues pruned to eliminate duplicates Z: 10 7.039 1.893 0.099 0.552 1.000 0.889 CB 1.073 10 residues pruned to eliminate duplicates Z: 11 5.879 1.865 0.112 0.506 0.900 0.500 CB 0.989 11 residues pruned to eliminate duplicates Z: 10 4.546 1.902 0.132 0.477 0.778 0.333 CB 0.926 10 residues pruned to eliminate duplicates Z: 9 4.906 1.890 0.161 0.482 0.750 0.375 CB 1.074 9 residues pruned to eliminate duplicates Z: 11 6.460 1.692 0.051 0.563 0.900 0.600 CB 1.200 11 residues pruned to eliminate duplicates Z: 8 10.538 1.959 0.060 0.793 1.000 0.714 CB 1.483 8 residues pruned to eliminate duplicates Z: 10 7.744 1.756 0.280 0.629 0.889 0.444 CB 1.145 8 residues pruned to eliminate duplicates Z: 9 9.449 1.860 0.384 0.702 0.875 0.375 O 1.234 11 residues pruned to eliminate duplicates Z: 9 7.928 1.701 0.386 0.760 0.875 0.750 CB 1.079 9 residues pruned to eliminate duplicates Z: 10 6.392 1.811 0.008 0.586 0.889 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 12 9.253 1.684 0.257 0.653 0.909 0.545 CB 1.258 9 residues pruned to eliminate duplicates Z: 6 5.711 1.909 0.515 0.573 1.000 0.800 CB 0.822 Z: 13 12.799 1.915 0.368 0.770 0.917 0.500 CB 1.211 13 residues pruned to eliminate duplicates Z: 13 12.646 1.839 0.380 0.767 0.917 0.667 CB 1.238 13 residues pruned to eliminate duplicates Z: 8 7.991 1.840 0.584 0.563 1.000 0.571 CB 0.975 7 residues pruned to eliminate duplicates Z: 10 10.035 1.806 0.133 0.858 1.000 0.667 CB 1.204 10 residues pruned to eliminate duplicates Z: 19 13.737 1.869 0.290 0.681 0.889 0.667 CB 1.279 23 residues pruned to eliminate duplicates Z: 11 12.635 1.877 0.393 0.827 1.000 0.700 CB 1.152 11 residues pruned to eliminate duplicates Z: 12 10.802 1.869 0.404 0.792 0.818 0.364 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 12.968 1.783 0.279 0.803 1.000 0.545 CB 1.317 12 residues pruned to eliminate duplicates Z: 21 14.633 1.825 0.320 0.658 0.950 0.650 CB 1.234 22 residues pruned to eliminate duplicates Z: 11 10.284 1.834 0.274 0.727 0.900 0.400 CB 1.261 11 residues pruned to eliminate duplicates Z: 12 7.000 1.667 0.090 0.505 0.909 0.364 O 1.271 12 residues pruned to eliminate duplicates Z: 16 11.256 1.805 0.293 0.700 0.933 0.600 CB 1.112 16 residues pruned to eliminate duplicates Z: 12 5.081 1.828 0.035 0.479 0.727 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 22 11.683 1.794 0.247 0.589 0.905 0.619 CB 1.157 22 residues pruned to eliminate duplicates Z: 11 7.087 1.781 0.232 0.439 0.800 0.300 CB 1.359 11 residues pruned to eliminate duplicates Z: 8 2.913 1.875 -0.191 0.543 1.000 0.857 CB 0.696 8 residues pruned to eliminate duplicates Z: 7 3.600 1.926 0.214 0.634 1.000 0.500 CB 0.554 7 residues pruned to eliminate duplicates Z: 7 4.901 1.654 0.419 0.306 0.833 0.500 N 1.269 Z: 7 4.710 1.661 -0.029 0.445 1.000 0.667 O 1.261 11 residues pruned to eliminate duplicates Z: 10 8.592 1.812 0.204 0.790 0.889 0.556 CB 1.145 11 residues pruned to eliminate duplicates Z: 7 5.913 1.844 -0.212 0.838 1.000 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 8 4.860 1.769 -0.084 0.483 0.857 0.429 CB 1.345 8 residues pruned to eliminate duplicates Z: 9 9.438 1.905 0.053 0.779 1.000 0.625 CB 1.300 9 residues pruned to eliminate duplicates Z: 10 8.185 1.850 0.090 0.807 0.778 0.667 N 1.332 9 residues pruned to eliminate duplicates Z: 12 12.429 1.727 0.296 0.802 1.000 0.545 CB 1.286 13 residues pruned to eliminate duplicates Z: 9 12.106 1.863 0.299 0.782 1.000 0.500 N 1.379 9 residues pruned to eliminate duplicates Z: 9 5.422 1.806 0.417 0.725 0.625 0.250 N 0.978 9 residues pruned to eliminate duplicates Z: 9 10.318 1.860 0.401 0.817 0.875 0.500 N 1.215 9 residues pruned to eliminate duplicates Z: 11 15.337 1.870 0.466 0.647 1.000 0.600 N 1.543 14 residues pruned to eliminate duplicates Z: 13 9.764 1.702 0.487 0.548 0.833 0.667 CB 1.275 13 residues pruned to eliminate duplicates Z: 9 8.545 1.816 0.531 0.825 0.625 0.500 O 1.313 9 residues pruned to eliminate duplicates Z: 21 13.108 1.928 0.467 0.438 0.800 0.300 CB 1.381 15 residues pruned to eliminate duplicates Z: 7 18.393 1.959 0.771 0.800 1.000 0.500 N 1.665 6 residues pruned to eliminate duplicates Z: 9 11.407 1.882 0.868 0.701 0.750 0.250 O 1.274 9 residues pruned to eliminate duplicates Z: 19 16.146 1.962 0.567 0.485 0.833 0.500 CB 1.508 18 residues pruned to eliminate duplicates Z: 10 16.067 2.111 0.781 0.699 0.778 0.333 CB 1.527 10 residues pruned to eliminate duplicates Z: 25 11.734 1.869 0.410 0.381 0.792 0.417 CB 1.302 25 residues pruned to eliminate duplicates Z: 26 11.441 1.873 0.455 0.382 0.760 0.440 CB 1.253 25 residues pruned to eliminate duplicates Z: 6 2.990 1.432 -0.075 0.338 1.000 0.400 CB 1.205 5 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 10 B: 19 C: 17 D: 12 E: 21 F: 12 G: 21 CC for partial structure against native data = 16.05 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.438, Connect. = 0.626 for dens.mod. cycle 1 = 0.303, Contrast = 0.523, Connect. = 0.670 for dens.mod. cycle 2 = 0.303, Contrast = 0.601, Connect. = 0.707 for dens.mod. cycle 3 = 0.303, Contrast = 0.611, Connect. = 0.713 for dens.mod. cycle 4 = 0.303, Contrast = 0.620, Connect. = 0.720 for dens.mod. cycle 5 = 0.303, Contrast = 0.622, Connect. = 0.723 for dens.mod. cycle 6 = 0.303, Contrast = 0.625, Connect. = 0.725 for dens.mod. cycle 7 = 0.303, Contrast = 0.626, Connect. = 0.727 for dens.mod. cycle 8 = 0.303, Contrast = 0.627, Connect. = 0.728 for dens.mod. cycle 9 = 0.303, Contrast = 0.628, Connect. = 0.730 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.45 - 5.12 - 4.48 - 4.08 - 3.78 - 3.56 - 3.38 - 3.24 - 3.11 - 3.00 0.615 0.671 0.732 0.724 0.678 0.721 0.712 0.640 0.516 0.488 0.754 0.819 0.883 0.871 0.841 0.888 0.885 0.802 0.685 0.662 N 821 822 825 814 849 803 851 788 866 762 TimeTaking 72.3