++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:29:18 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: ./2gjg-2.2-parrot-hancs/2gjg-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2gjg-2.2-parrot-hancs/2gjg-2.2-parrot-hancs.ins Phases from ./2gjg-2.2-parrot-hancs/2gjg-2.2-parrot-hancs.phi Native data from ./2gjg-2.2-parrot-hancs/2gjg-2.2-parrot-hancs.hkl Listing output to ./2gjg-2.2-parrot-hancs/2gjg-2.2-parrot-hancs.lst Phases output to ./2gjg-2.2-parrot-hancs/2gjg-2.2-parrot-hancs.phs Poly-Ala trace output to ./2gjg-2.2-parrot-hancs/2gjg-2.2-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 12240 Reflections read from file ./2gjg-2.2-parrot-hancs/2gjg-2.2-parrot-hancs.phi 12240 Reflections read from file ./2gjg-2.2-parrot-hancs/2gjg-2.2-parrot-hancs.hkl 12240 Unique data, highest resolution = 2.201 Angstroms Anisotropic scaling: intensities multiplied by -0.000031h^2 +0.000276k^2 +0.000022l^2 +0.000000kl +0.000384hl +0.000000hk 94 Reflections with d > 2.401 and 0 in range 2.401 > d > 2.201 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 40 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.672 = 0.287, Contrast = 0.281, Connect. = 0.684 for dens.mod. cycle 1 = 0.289, Contrast = 0.270, Connect. = 0.622 for dens.mod. cycle 2 = 0.293, Contrast = 0.329, Connect. = 0.666 for dens.mod. cycle 3 = 0.293, Contrast = 0.352, Connect. = 0.676 for dens.mod. cycle 4 = 0.294, Contrast = 0.368, Connect. = 0.682 for dens.mod. cycle 5 = 0.296, Contrast = 0.375, Connect. = 0.681 for dens.mod. cycle 6 = 0.297, Contrast = 0.375, Connect. = 0.677 for dens.mod. cycle 7 = 0.299, Contrast = 0.372, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.367, Connect. = 0.663 for dens.mod. cycle 9 = 0.300, Contrast = 0.362, Connect. = 0.657 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1994 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 275 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.186 1.423 0.201 0.842 0.875 0.625 CB 0.914 B: 14 4.710 1.516 0.724 0.324 0.769 0.385 CB 0.789 C: 9 4.261 1.639 0.230 0.413 0.750 0.375 N 1.091 D: 9 8.283 1.521 0.373 0.786 1.000 0.875 CB 1.091 E: 7 4.583 1.500 0.596 0.406 0.833 0.667 CB 1.036 F: 9 4.370 1.546 0.205 0.334 1.000 0.500 CB 0.994 G: 15 8.734 1.565 0.744 0.450 0.786 0.571 CB 1.145 H: 8 2.103 1.324 0.500 0.316 0.714 0.143 N 0.686 I: 8 7.409 1.534 0.711 0.680 0.857 0.286 CA 1.055 J: 10 3.406 1.294 0.364 0.756 0.667 0.333 CB 0.767 10 residues pruned to eliminate duplicates 7 1.240 1.374 0.330 0.247 0.667 0.333 CB 0.555 ? K: 7 4.300 1.493 0.366 0.534 0.833 0.667 CB 0.999 L: 8 7.696 1.389 0.809 0.789 1.000 0.286 CA 0.898 8 residues pruned to eliminate duplicates M: 7 3.539 1.617 0.241 0.473 0.833 0.500 CB 0.888 7 residues pruned to eliminate duplicates N: 7 2.410 1.372 0.129 0.368 0.833 0.333 C 0.878 O: 7 5.209 1.369 0.703 0.413 1.000 0.500 C 0.999 P: 10 3.138 1.423 0.232 0.459 0.778 0.556 CB 0.800 10 residues pruned to eliminate duplicates Q: 8 2.634 1.321 0.298 0.423 0.857 0.571 CB 0.734 R: 11 5.821 1.443 0.781 0.332 0.700 0.400 CB 1.230 S: 7 5.442 1.503 0.610 0.687 0.833 0.833 CB 0.928 7 residues pruned to eliminate duplicates T: 9 4.563 1.356 0.682 0.250 1.000 0.250 N 0.943 U: 9 4.285 1.554 0.376 0.572 1.000 0.500 CB 0.662 6 1.939 1.580 -0.085 0.424 0.800 0.600 CB 0.811 ? V: 6 2.982 1.278 0.468 0.346 1.000 0.800 CB 0.840 W: 10 5.913 1.563 0.499 0.538 0.667 0.333 O 1.216 10 residues pruned to eliminate duplicates X: 9 2.851 1.346 0.105 0.444 0.750 0.500 CB 0.957 Y: 11 5.500 1.523 0.509 0.362 0.800 0.400 O 1.098 Z: 9 2.268 1.459 0.351 0.193 0.750 0.375 CB 0.782 9 residues pruned to eliminate duplicates Z: 10 6.572 1.567 0.515 0.705 1.000 0.667 CB 0.766 Z: 8 2.770 1.299 0.420 0.551 0.714 0.429 CA 0.756 5 residues pruned to eliminate duplicates Z: 6 4.120 1.181 0.613 0.701 1.000 0.800 N 0.805 Z: 7 3.162 1.484 0.223 0.407 0.833 0.667 CB 0.940 6 1.106 1.158 0.547 0.296 0.600 0.400 CA 0.578 ? 7 1.346 1.258 -0.188 0.339 0.833 0.333 CB 0.770 ? Z: 6 2.708 1.498 0.203 0.464 0.600 0.400 CA 1.162 6 residues pruned to eliminate duplicates Z: 6 2.892 1.322 0.351 0.595 0.800 0.400 N 0.827 Z: 7 2.113 1.154 0.408 0.163 0.833 0.500 O 0.961 6 1.751 1.126 0.366 0.485 0.800 0.600 CB 0.646 ? Z: 6 2.949 1.454 -0.044 0.471 1.000 0.600 N 0.976 6 residues pruned to eliminate duplicates Z: 7 5.093 1.410 0.359 0.452 1.000 0.833 N 1.140 Z: 6 3.906 1.322 0.306 0.594 0.800 0.800 N 1.157 Z: 7 2.355 1.387 0.413 0.418 1.000 0.500 CB 0.535 Z: 6 4.644 1.359 0.341 0.464 1.000 0.600 C 1.183 Z: 13 4.718 1.356 0.369 0.341 0.833 0.583 CA 1.046 Z: 10 3.842 1.453 0.121 0.507 1.000 0.444 CB 0.781 4 residues pruned to eliminate duplicates Z: 10 3.509 1.365 0.317 0.433 0.778 0.444 CB 0.897 Z: 8 2.744 1.328 0.308 0.265 0.714 0.286 O 1.092 8 1.830 1.251 0.096 0.196 0.857 0.429 C 0.846 ? Z: 14 9.329 1.592 0.696 0.575 0.769 0.462 CB 1.159 20 residues pruned to eliminate duplicates Z: 10 2.553 1.345 0.122 0.268 0.889 0.333 CB 0.826 10 residues pruned to eliminate duplicates Z: 12 3.781 1.317 0.301 0.348 0.818 0.273 CB 0.959 88 residues left after pruning, divided into chains as follows: A: 7 B: 14 C: 9 D: 9 E: 9 F: 10 G: 7 H: 6 I: 17 CC for partial structure against native data = 13.78 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.329, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.382, Connect. = 0.619 for dens.mod. cycle 2 = 0.300, Contrast = 0.437, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.437, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.432, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.427, Connect. = 0.672 for dens.mod. cycle 6 = 0.300, Contrast = 0.424, Connect. = 0.674 for dens.mod. cycle 7 = 0.300, Contrast = 0.421, Connect. = 0.675 for dens.mod. cycle 8 = 0.300, Contrast = 0.420, Connect. = 0.676 for dens.mod. cycle 9 = 0.300, Contrast = 0.419, Connect. = 0.677 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1910 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 17.030 2.004 0.465 0.710 1.000 0.556 CB 1.598 B: 11 19.165 1.970 0.431 0.811 1.000 0.600 CB 1.640 10 residues pruned to eliminate duplicates C: 10 18.062 2.050 0.443 0.786 1.000 0.778 CA 1.582 10 residues pruned to eliminate duplicates D: 8 9.703 1.865 0.168 0.816 1.000 0.714 CB 1.279 E: 10 15.664 2.032 0.325 0.765 1.000 0.778 CA 1.533 10 residues pruned to eliminate duplicates F: 13 5.837 1.656 0.647 0.180 0.833 0.500 CB 1.090 G: 7 9.702 1.784 0.367 0.861 1.000 0.833 CA 1.193 7 residues pruned to eliminate duplicates H: 11 17.571 1.977 0.311 0.826 1.000 0.900 CA 1.618 11 residues pruned to eliminate duplicates I: 10 7.465 1.638 0.701 0.478 0.778 0.222 CB 1.175 J: 10 17.508 2.042 0.569 0.787 0.889 0.556 CA 1.592 10 residues pruned to eliminate duplicates K: 10 13.511 1.723 0.781 0.817 0.889 0.667 CA 1.253 L: 18 15.364 1.935 0.702 0.503 0.824 0.471 CB 1.370 8 residues pruned to eliminate duplicates M: 17 13.873 1.672 0.422 0.863 1.000 0.812 CB 1.070 18 residues pruned to eliminate duplicates N: 7 8.978 1.833 0.839 0.655 0.667 0.500 CB 1.413 7 residues pruned to eliminate duplicates O: 10 12.733 1.817 0.518 0.806 0.778 0.778 N 1.515 10 residues pruned to eliminate duplicates P: 10 5.849 1.645 0.239 0.430 0.778 0.333 N 1.323 Q: 12 4.177 1.331 0.611 0.251 0.818 0.364 N 0.956 12 residues pruned to eliminate duplicates R: 11 11.473 1.909 0.227 0.757 0.900 0.600 CB 1.370 10 residues pruned to eliminate duplicates S: 10 20.203 2.029 0.544 0.828 1.000 0.889 CA 1.619 11 residues pruned to eliminate duplicates T: 10 11.409 1.675 0.686 0.763 0.889 0.556 CA 1.200 10 residues pruned to eliminate duplicates U: 8 4.224 1.767 0.364 0.250 0.714 0.714 CB 1.237 8 residues pruned to eliminate duplicates V: 8 12.705 1.697 0.868 0.822 0.857 0.714 CA 1.338 8 residues pruned to eliminate duplicates W: 11 19.388 1.945 0.497 0.830 1.000 1.000 CB 1.583 11 residues pruned to eliminate duplicates X: 19 13.871 1.801 0.656 0.488 0.833 0.444 CA 1.331 19 residues pruned to eliminate duplicates Y: 8 10.753 1.776 0.591 0.600 1.000 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 9 8.411 1.675 1.027 0.480 0.750 0.375 CB 1.191 10 residues pruned to eliminate duplicates Z: 11 14.359 1.831 0.403 0.827 1.000 0.800 CB 1.331 11 residues pruned to eliminate duplicates Z: 13 7.478 1.668 0.543 0.621 0.917 0.667 CB 0.817 Z: 8 8.343 1.790 0.553 0.822 0.857 0.571 CB 1.001 8 residues pruned to eliminate duplicates Z: 6 3.325 1.849 0.195 0.408 0.800 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 12 9.981 1.839 0.311 0.622 0.909 0.545 CB 1.224 11 residues pruned to eliminate duplicates Z: 11 13.594 1.916 0.333 0.790 0.900 0.700 CA 1.449 11 residues pruned to eliminate duplicates Z: 12 7.235 1.545 0.524 0.321 0.909 0.364 CB 1.241 Z: 8 7.998 1.643 0.833 0.485 0.857 0.571 C 1.189 8 residues pruned to eliminate duplicates Z: 7 3.234 1.648 0.630 0.258 0.667 0.667 CB 0.973 Z: 6 3.062 1.528 -0.112 0.421 1.000 0.600 CB 1.097 Z: 6 2.962 1.615 0.730 0.302 0.800 0.200 N 0.739 Z: 7 5.328 1.762 0.000 0.374 1.000 0.500 N 1.413 Z: 28 16.686 1.800 0.663 0.501 0.778 0.407 CB 1.377 30 residues pruned to eliminate duplicates Z: 11 5.962 1.726 0.485 0.409 0.800 0.400 CB 1.012 14 residues pruned to eliminate duplicates Z: 10 4.267 1.755 0.239 0.401 0.778 0.222 CA 0.934 10 residues pruned to eliminate duplicates Z: 6 2.091 1.107 0.560 0.465 0.800 0.600 O 0.701 Z: 6 2.410 1.071 0.645 0.873 1.000 1.000 CB 0.446 Z: 12 4.054 1.254 0.196 0.451 0.909 0.455 CA 0.942 6 1.750 1.730 0.363 0.395 1.000 0.600 CB 0.371 ? Z: 7 7.066 1.467 1.176 0.660 0.833 0.333 CB 0.935 8 residues pruned to eliminate duplicates Z: 9 11.395 1.784 0.489 0.866 0.875 0.625 CB 1.269 9 residues pruned to eliminate duplicates 7 1.688 1.389 0.680 0.354 0.500 0.333 CA 0.692 ? 7 1.515 1.349 0.236 0.249 0.500 0.333 O 0.990 ? Z: 14 4.207 1.644 0.398 0.307 0.615 0.308 CB 1.022 14 residues pruned to eliminate duplicates Z: 7 7.869 1.677 0.487 0.653 1.000 0.833 CA 1.117 Z: 8 3.044 1.591 0.427 0.498 0.857 0.714 CB 0.593 4 residues pruned to eliminate duplicates Z: 6 2.151 1.321 0.363 0.645 0.600 0.600 O 0.778 Z: 8 3.046 1.443 0.363 0.291 0.714 0.429 CB 1.036 8 residues pruned to eliminate duplicates Z: 7 3.411 1.516 0.188 0.352 1.000 0.500 CA 0.908 Z: 12 16.927 1.676 0.832 0.861 1.000 0.545 CB 1.221 15 residues pruned to eliminate duplicates Z: 11 15.487 1.957 0.414 0.810 0.900 0.500 CB 1.502 11 residues pruned to eliminate duplicates Z: 17 18.170 1.853 0.849 0.618 0.875 0.625 CA 1.355 17 residues pruned to eliminate duplicates Z: 6 5.030 1.362 0.513 0.471 1.000 0.600 O 1.124 Z: 12 12.460 1.854 0.416 0.669 0.909 0.636 CA 1.347 12 residues pruned to eliminate duplicates Z: 14 12.714 1.654 0.789 0.561 0.846 0.769 CA 1.328 7 residues pruned to eliminate duplicates Z: 10 11.069 1.727 0.485 0.827 0.889 0.889 CB 1.219 10 residues pruned to eliminate duplicates Z: 8 2.096 1.327 0.689 0.351 0.571 0.429 O 0.727 Z: 7 7.762 1.818 0.031 0.848 1.000 0.833 CB 1.253 7 residues pruned to eliminate duplicates Z: 7 2.071 1.361 0.165 0.400 0.833 0.500 CB 0.711 Z: 6 3.462 1.618 0.205 0.321 0.800 0.600 CB 1.210 Z: 11 2.763 1.701 0.021 0.142 0.700 0.400 CA 1.119 5 residues pruned to eliminate duplicates Z: 8 5.154 1.495 0.913 0.400 0.857 0.571 C 0.882 6 residues pruned to eliminate duplicates 8 1.420 1.347 0.442 0.256 0.571 0.571 CB 0.639 ? Z: 8 2.790 1.503 0.261 0.271 0.714 0.714 CA 1.011 6 1.632 1.394 0.201 0.442 0.800 0.400 CB 0.579 ? Z: 6 6.584 1.593 0.749 0.647 0.800 0.800 CA 1.151 9 1.392 1.272 0.246 0.184 0.750 0.500 CB 0.605 ? Z: 16 3.484 1.430 0.364 0.116 0.733 0.333 CB 1.021 Z: 10 13.984 1.889 0.737 0.525 0.889 0.778 CA 1.559 11 residues pruned to eliminate duplicates 6 1.123 1.255 0.313 0.446 0.400 0.400 C 0.805 ? Z: 10 17.059 2.038 0.399 0.778 1.000 0.667 CA 1.560 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.692 1.886 0.454 0.874 0.833 0.833 CA 1.260 7 residues pruned to eliminate duplicates Z: 24 15.192 1.845 0.428 0.518 0.870 0.652 CB 1.358 24 residues pruned to eliminate duplicates Z: 10 6.105 1.660 0.447 0.362 0.778 0.222 CB 1.264 10 residues pruned to eliminate duplicates Z: 9 5.511 1.711 0.170 0.419 0.875 0.375 CA 1.211 9 residues pruned to eliminate duplicates Z: 10 7.655 1.816 0.585 0.420 0.889 0.444 CB 1.083 10 residues pruned to eliminate duplicates Z: 7 3.670 1.656 0.589 0.224 0.667 0.333 CA 1.181 5 residues pruned to eliminate duplicates Z: 7 2.960 1.533 0.688 0.425 0.833 0.500 CA 0.606 6 residues pruned to eliminate duplicates Z: 7 2.804 1.643 0.083 0.397 1.000 0.500 CB 0.717 7 residues pruned to eliminate duplicates Z: 12 9.126 1.861 0.755 0.422 0.818 0.364 CB 1.117 12 residues pruned to eliminate duplicates Z: 17 6.408 1.709 0.473 0.274 0.750 0.188 CB 1.096 17 residues pruned to eliminate duplicates Z: 17 6.731 1.806 0.687 0.311 0.688 0.375 CB 0.990 17 residues pruned to eliminate duplicates Z: 14 7.455 1.658 0.604 0.366 0.923 0.615 CA 0.972 14 residues pruned to eliminate duplicates Z: 10 7.021 1.798 0.433 0.238 0.889 0.556 CA 1.385 10 residues pruned to eliminate duplicates Z: 9 10.438 1.843 0.777 0.428 0.875 0.500 CA 1.389 9 residues pruned to eliminate duplicates Z: 10 11.304 1.802 0.942 0.448 0.889 0.667 CA 1.278 10 residues pruned to eliminate duplicates Z: 12 7.927 1.717 0.735 0.385 0.727 0.545 CA 1.246 12 residues pruned to eliminate duplicates Z: 12 8.796 1.634 0.769 0.393 0.818 0.364 CA 1.256 12 residues pruned to eliminate duplicates Z: 14 10.975 1.771 0.842 0.344 0.769 0.538 CA 1.437 8 residues pruned to eliminate duplicates Z: 11 19.420 1.946 0.447 0.823 1.000 0.500 CB 1.649 11 residues pruned to eliminate duplicates Z: 12 12.037 1.957 0.095 0.658 1.000 0.727 CB 1.462 12 residues pruned to eliminate duplicates Z: 9 19.005 2.040 0.421 0.876 1.000 0.875 CA 1.685 9 residues pruned to eliminate duplicates Z: 10 14.407 1.923 0.237 0.898 1.000 0.778 CA 1.444 10 residues pruned to eliminate duplicates Z: 17 12.512 1.786 0.277 0.505 0.938 0.562 CB 1.455 17 residues pruned to eliminate duplicates Z: 16 14.037 1.835 0.362 0.705 1.000 0.667 CB 1.204 16 residues pruned to eliminate duplicates Z: 11 16.477 1.943 0.425 0.784 1.000 0.700 CA 1.465 11 residues pruned to eliminate duplicates Z: 10 9.396 1.932 0.127 0.678 1.000 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 10 6.633 1.879 0.271 0.493 0.889 0.444 CB 1.048 10 residues pruned to eliminate duplicates Z: 10 7.897 1.948 0.062 0.602 0.889 0.222 CB 1.299 10 residues pruned to eliminate duplicates Z: 11 10.282 1.905 0.413 0.646 0.900 0.500 CB 1.171 11 residues pruned to eliminate duplicates Z: 10 6.318 1.793 0.108 0.609 0.889 0.667 CB 1.075 10 residues pruned to eliminate duplicates Z: 13 8.232 1.797 0.327 0.572 0.833 0.500 CA 1.115 13 residues pruned to eliminate duplicates Z: 10 11.657 1.974 0.449 0.729 1.000 0.556 CB 1.105 10 residues pruned to eliminate duplicates Z: 11 7.947 1.811 0.219 0.656 0.900 0.500 CB 1.094 11 residues pruned to eliminate duplicates Z: 17 7.463 1.641 0.456 0.404 0.812 0.250 CA 1.064 Z: 6 4.834 1.707 0.012 0.376 1.000 0.600 CA 1.427 6 residues pruned to eliminate duplicates Z: 10 5.126 1.688 0.047 0.457 0.889 0.556 CB 1.136 10 residues pruned to eliminate duplicates Z: 6 3.352 1.933 0.153 0.374 0.800 0.400 CB 0.962 6 residues pruned to eliminate duplicates Z: 7 5.405 1.911 0.001 0.426 1.000 0.167 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 4.298 1.986 0.184 0.374 1.000 0.400 CB 0.936 6 residues pruned to eliminate duplicates Z: 17 16.614 1.960 0.843 0.529 0.875 0.438 CA 1.278 17 residues pruned to eliminate duplicates Z: 19 15.185 1.882 0.472 0.552 0.889 0.389 CB 1.382 19 residues pruned to eliminate duplicates Z: 20 13.302 1.741 0.332 0.474 0.947 0.526 CA 1.426 20 residues pruned to eliminate duplicates Z: 24 13.608 1.764 0.659 0.408 0.826 0.478 CA 1.293 24 residues pruned to eliminate duplicates Z: 16 14.070 1.856 0.502 0.558 0.933 0.533 CA 1.319 16 residues pruned to eliminate duplicates Z: 17 15.164 1.870 0.675 0.500 0.875 0.375 CB 1.383 17 residues pruned to eliminate duplicates Z: 17 13.924 1.918 0.751 0.450 0.812 0.250 CA 1.343 17 residues pruned to eliminate duplicates Z: 24 15.659 1.849 0.642 0.498 0.826 0.522 CB 1.305 24 residues pruned to eliminate duplicates Z: 22 13.889 1.746 0.758 0.509 0.762 0.476 N 1.284 22 residues pruned to eliminate duplicates Z: 17 15.054 1.939 0.989 0.465 0.750 0.500 CA 1.348 17 residues pruned to eliminate duplicates Z: 24 15.148 1.863 0.611 0.451 0.826 0.565 CB 1.339 24 residues pruned to eliminate duplicates Z: 17 16.214 1.981 0.701 0.560 0.750 0.562 CA 1.513 17 residues pruned to eliminate duplicates Z: 7 10.372 1.976 0.427 0.636 0.833 0.833 CB 1.586 7 residues pruned to eliminate duplicates Z: 17 12.672 1.848 0.422 0.528 0.812 0.562 CB 1.444 17 residues pruned to eliminate duplicates Z: 27 12.470 1.775 0.711 0.364 0.731 0.500 CB 1.276 27 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 33 D: 11 E: 17 F: 13 G: 12 H: 12 CC for partial structure against native data = 17.51 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.339, Connect. = 0.603 for dens.mod. cycle 1 = 0.300, Contrast = 0.398, Connect. = 0.636 for dens.mod. cycle 2 = 0.300, Contrast = 0.453, Connect. = 0.676 for dens.mod. cycle 3 = 0.300, Contrast = 0.442, Connect. = 0.675 for dens.mod. cycle 4 = 0.300, Contrast = 0.436, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.430, Connect. = 0.675 for dens.mod. cycle 6 = 0.300, Contrast = 0.428, Connect. = 0.677 for dens.mod. cycle 7 = 0.300, Contrast = 0.426, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.426, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.425, Connect. = 0.681 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1841 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 233 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 8.983 1.797 0.555 0.301 0.929 0.357 CB 1.156 B: 12 17.321 2.046 0.276 0.814 1.000 1.000 CB 1.523 C: 12 22.327 1.980 0.553 0.884 1.000 0.909 CA 1.582 12 residues pruned to eliminate duplicates D: 15 12.375 1.946 0.448 0.531 0.786 0.571 CA 1.449 E: 16 18.425 1.726 0.700 0.796 0.933 0.600 CA 1.341 5 residues pruned to eliminate duplicates F: 13 14.953 1.922 0.627 0.478 0.917 0.500 CA 1.540 G: 13 15.266 1.919 0.855 0.469 0.833 0.583 CA 1.534 13 residues pruned to eliminate duplicates H: 8 12.515 1.817 0.705 0.770 0.857 0.571 CB 1.402 8 residues pruned to eliminate duplicates I: 11 4.414 1.861 0.557 0.231 0.700 0.500 CB 0.941 10 residues pruned to eliminate duplicates J: 7 11.965 1.689 0.658 0.881 1.000 0.500 N 1.264 7 residues pruned to eliminate duplicates K: 15 14.409 1.784 0.493 0.841 1.000 0.714 CB 1.078 15 residues pruned to eliminate duplicates L: 7 3.486 1.717 0.035 0.478 0.833 0.667 CB 0.982 M: 16 13.321 1.985 0.388 0.494 0.800 0.467 CA 1.571 16 residues pruned to eliminate duplicates 6 1.787 1.710 -0.100 0.497 0.600 0.600 CB 0.868 ? N: 13 19.598 1.948 0.536 0.841 0.917 0.583 N 1.539 12 residues pruned to eliminate duplicates O: 10 11.676 1.721 0.405 0.823 1.000 0.778 CB 1.217 10 residues pruned to eliminate duplicates P: 17 15.397 1.760 0.323 0.847 1.000 0.750 CA 1.227 17 residues pruned to eliminate duplicates Q: 8 10.399 1.709 0.809 0.591 0.857 0.571 N 1.359 8 residues pruned to eliminate duplicates R: 7 4.062 1.749 0.003 0.544 0.833 0.333 CB 1.087 S: 13 22.023 1.922 0.680 0.873 1.000 0.500 CB 1.434 13 residues pruned to eliminate duplicates T: 12 10.893 1.893 0.011 0.895 1.000 0.909 CA 1.231 12 residues pruned to eliminate duplicates U: 16 15.927 1.832 0.552 0.821 0.867 0.667 CA 1.264 16 residues pruned to eliminate duplicates V: 13 17.945 1.851 0.410 0.887 1.000 0.833 N 1.430 13 residues pruned to eliminate duplicates W: 7 3.881 1.644 0.792 0.083 1.000 0.333 CA 0.922 X: 7 7.487 1.675 0.093 0.787 1.000 0.833 CA 1.298 Y: 10 11.374 1.697 0.615 0.909 1.000 0.778 CA 0.982 10 residues pruned to eliminate duplicates Z: 10 3.452 1.459 0.500 0.165 0.778 0.444 CB 1.016 7 residues pruned to eliminate duplicates Z: 13 21.932 1.966 0.642 0.849 1.000 0.833 N 1.453 13 residues pruned to eliminate duplicates Z: 11 15.525 2.079 0.041 0.865 1.000 0.900 N 1.661 11 residues pruned to eliminate duplicates Z: 11 23.451 2.044 0.664 0.872 1.000 0.800 N 1.589 11 residues pruned to eliminate duplicates Z: 24 15.713 1.834 0.576 0.529 0.739 0.478 CB 1.491 20 residues pruned to eliminate duplicates Z: 13 9.863 1.872 0.452 0.458 0.750 0.500 CA 1.458 13 residues pruned to eliminate duplicates Z: 16 13.383 1.759 0.629 0.535 0.867 0.667 CB 1.345 16 residues pruned to eliminate duplicates Z: 6 6.616 1.655 0.977 0.613 0.800 0.400 O 1.015 6 residues pruned to eliminate duplicates Z: 7 4.160 1.619 0.157 0.737 1.000 0.833 CB 0.733 Z: 12 19.871 2.033 0.430 0.850 1.000 0.909 N 1.527 12 residues pruned to eliminate duplicates Z: 9 5.674 1.435 0.546 0.659 0.750 0.375 CB 1.040 9 residues pruned to eliminate duplicates Z: 16 8.644 1.723 0.465 0.285 0.867 0.733 CB 1.300 16 residues pruned to eliminate duplicates Z: 10 9.758 2.025 0.616 0.328 0.889 0.556 CB 1.350 10 residues pruned to eliminate duplicates Z: 9 4.836 1.710 0.262 0.183 0.875 0.375 CA 1.326 5 residues pruned to eliminate duplicates Z: 11 12.200 1.680 0.544 0.855 1.000 0.800 CB 1.097 11 residues pruned to eliminate duplicates Z: 6 2.543 1.495 -0.096 0.515 1.000 0.600 CB 0.830 Z: 6 8.636 1.638 0.770 0.657 1.000 0.800 C 1.151 Z: 13 2.944 1.385 0.221 0.186 0.667 0.167 N 1.099 Z: 8 2.250 1.403 0.291 0.232 0.714 0.571 CB 0.898 Z: 12 19.372 1.966 0.472 0.874 1.000 0.818 CB 1.469 12 residues pruned to eliminate duplicates Z: 15 13.706 1.816 0.556 0.427 0.929 0.571 CB 1.506 15 residues pruned to eliminate duplicates Z: 7 3.738 1.747 0.056 0.340 0.833 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 8 6.631 2.004 0.142 0.437 0.857 0.714 CB 1.364 8 residues pruned to eliminate duplicates Z: 10 4.332 1.288 0.664 0.480 0.778 0.333 CA 0.885 Z: 8 7.007 1.733 0.418 0.669 1.000 0.857 CB 0.922 13 residues pruned to eliminate duplicates Z: 12 9.770 1.845 0.468 0.435 0.818 0.636 CB 1.421 9 residues pruned to eliminate duplicates Z: 8 2.416 1.243 0.070 0.378 0.857 0.714 CB 0.912 Z: 8 5.004 1.680 0.263 0.588 1.000 0.857 CA 0.819 8 residues pruned to eliminate duplicates 10 1.623 1.168 0.250 0.198 0.667 0.333 C 0.797 ? Z: 9 10.735 1.867 0.580 0.560 0.875 0.750 CB 1.388 4 residues pruned to eliminate duplicates Z: 13 3.183 1.421 0.099 0.272 0.750 0.333 CB 1.015 Z: 6 3.525 1.233 0.419 0.490 1.000 0.600 O 0.910 Z: 6 3.198 1.210 0.238 0.756 1.000 0.600 CA 0.760 Z: 8 2.215 1.433 0.864 0.306 0.571 0.429 CA 0.681 8 residues pruned to eliminate duplicates Z: 12 16.005 1.890 0.209 0.870 1.000 0.636 CB 1.541 12 residues pruned to eliminate duplicates Z: 7 2.962 1.368 0.670 0.339 0.667 0.333 CB 0.946 Z: 9 2.871 1.313 0.114 0.283 0.875 0.625 CA 1.014 Z: 6 3.393 1.293 0.556 0.526 0.800 0.600 CA 0.919 Z: 13 7.663 1.818 0.289 0.362 0.917 0.417 CB 1.194 13 residues pruned to eliminate duplicates Z: 12 6.842 1.632 0.636 0.521 1.000 0.636 CA 0.757 12 residues pruned to eliminate duplicates 7 1.375 1.279 -0.170 0.292 0.667 0.333 N 1.001 ? 6 1.076 1.162 -0.044 0.298 1.000 0.800 CB 0.543 ? 7 1.471 1.282 -0.096 0.530 0.833 0.333 CB 0.604 ? Z: 15 3.930 1.398 0.383 0.234 0.857 0.143 CB 0.863 15 residues pruned to eliminate duplicates 9 1.610 1.240 0.505 0.245 0.625 0.250 N 0.655 ? Z: 6 2.582 1.371 0.344 0.422 0.600 0.600 O 1.133 Z: 20 16.145 1.830 0.643 0.542 0.842 0.632 CB 1.404 20 residues pruned to eliminate duplicates Z: 17 15.637 1.855 0.557 0.709 0.938 0.750 CB 1.194 17 residues pruned to eliminate duplicates Z: 12 3.667 1.378 0.355 0.182 0.818 0.364 N 1.062 Z: 6 2.457 1.401 0.867 0.370 0.600 0.400 CB 0.805 6 residues pruned to eliminate duplicates Z: 6 6.078 1.955 0.643 0.324 0.800 0.800 CB 1.284 6 residues pruned to eliminate duplicates Z: 6 4.073 1.585 0.297 0.453 0.800 0.400 CB 1.163 Z: 15 16.599 1.819 0.769 0.749 0.857 0.500 CB 1.288 15 residues pruned to eliminate duplicates Z: 10 3.670 1.337 0.339 0.186 0.889 0.444 C 1.119 Z: 6 3.742 1.669 0.198 0.332 0.800 0.600 CA 1.257 15 residues pruned to eliminate duplicates Z: 8 7.714 1.841 0.501 0.294 1.000 0.714 CB 1.329 8 residues pruned to eliminate duplicates Z: 8 3.152 1.629 0.195 0.417 0.857 0.429 CB 0.778 Z: 8 8.010 1.563 0.892 0.486 0.857 0.429 N 1.211 Z: 6 2.388 1.185 0.415 0.286 0.800 0.400 C 1.014 6 1.710 1.279 0.526 0.367 0.600 0.600 CA 0.753 ? Using tripeptides from previous cycle as seeds Z: 11 7.034 1.772 0.512 0.445 0.800 0.400 CB 1.098 11 residues pruned to eliminate duplicates Z: 9 8.319 1.891 0.603 0.490 0.750 0.625 CA 1.307 9 residues pruned to eliminate duplicates Z: 9 7.020 1.894 0.607 0.494 0.750 0.625 CA 1.093 9 residues pruned to eliminate duplicates Z: 10 10.163 1.772 0.515 0.552 0.889 0.556 CB 1.349 9 residues pruned to eliminate duplicates Z: 10 16.765 1.754 0.732 0.863 1.000 0.667 CA 1.350 11 residues pruned to eliminate duplicates Z: 17 15.390 1.835 0.509 0.829 0.812 0.688 CA 1.287 29 residues pruned to eliminate duplicates Z: 10 12.543 1.779 0.469 0.673 1.000 0.778 CA 1.364 10 residues pruned to eliminate duplicates Z: 8 7.770 1.703 0.726 0.818 0.857 0.571 CB 0.884 8 residues pruned to eliminate duplicates Z: 12 6.034 1.687 0.400 0.366 0.818 0.636 CA 1.087 12 residues pruned to eliminate duplicates Z: 11 9.685 1.754 0.445 0.607 0.900 0.700 CB 1.212 11 residues pruned to eliminate duplicates Z: 14 9.153 1.681 0.487 0.587 0.846 0.615 CA 1.104 14 residues pruned to eliminate duplicates Z: 13 9.778 1.776 0.459 0.597 0.833 0.417 CA 1.190 13 residues pruned to eliminate duplicates Z: 10 3.830 1.416 0.306 0.276 0.778 0.444 CA 1.143 10 residues pruned to eliminate duplicates Z: 18 11.093 1.957 0.243 0.485 0.824 0.353 CA 1.364 18 residues pruned to eliminate duplicates Z: 30 19.750 1.899 0.520 0.504 0.828 0.586 CA 1.528 30 residues pruned to eliminate duplicates Z: 20 14.115 1.834 0.412 0.466 0.895 0.579 CB 1.447 20 residues pruned to eliminate duplicates Z: 18 12.225 1.995 0.316 0.469 0.765 0.529 CA 1.523 18 residues pruned to eliminate duplicates Z: 16 15.742 1.961 0.638 0.573 0.800 0.667 CA 1.473 16 residues pruned to eliminate duplicates Z: 17 13.070 1.901 0.484 0.536 0.812 0.375 CB 1.376 17 residues pruned to eliminate duplicates Z: 20 9.607 1.910 0.368 0.387 0.684 0.421 CA 1.390 20 residues pruned to eliminate duplicates Z: 16 16.806 2.026 0.525 0.542 0.867 0.667 CB 1.555 16 residues pruned to eliminate duplicates Z: 18 14.454 1.967 0.260 0.400 0.941 0.529 CB 1.670 18 residues pruned to eliminate duplicates Z: 24 14.212 1.815 0.420 0.415 0.870 0.478 CB 1.446 24 residues pruned to eliminate duplicates Z: 20 15.680 1.990 0.522 0.488 0.789 0.579 CA 1.521 20 residues pruned to eliminate duplicates Z: 20 11.361 1.824 0.719 0.362 0.789 0.474 CA 1.221 20 residues pruned to eliminate duplicates Z: 16 12.744 2.029 0.606 0.436 0.667 0.467 CA 1.619 16 residues pruned to eliminate duplicates Z: 20 12.979 1.869 0.497 0.397 0.842 0.368 CA 1.408 20 residues pruned to eliminate duplicates Z: 12 5.633 1.771 0.308 0.312 0.636 0.364 CB 1.418 12 residues pruned to eliminate duplicates Z: 6 4.291 1.714 0.246 0.468 0.800 0.400 CB 1.160 6 residues pruned to eliminate duplicates Z: 22 9.560 1.864 0.271 0.413 0.667 0.381 CA 1.446 22 residues pruned to eliminate duplicates Z: 22 16.576 1.919 0.653 0.440 0.810 0.333 CA 1.499 23 residues pruned to eliminate duplicates Z: 6 3.355 1.495 0.385 0.275 0.800 0.400 C 1.168 Z: 6 3.785 1.431 0.213 0.440 1.000 0.400 CA 1.038 Z: 6 3.596 1.609 0.495 0.389 0.600 0.400 O 1.253 12 residues pruned to eliminate duplicates Z: 8 4.254 1.549 0.341 0.442 0.857 0.571 CB 0.959 8 residues pruned to eliminate duplicates Z: 19 8.133 1.779 0.516 0.277 0.833 0.333 CB 1.098 19 residues pruned to eliminate duplicates Z: 10 5.923 1.960 0.367 0.233 0.778 0.444 CB 1.293 10 residues pruned to eliminate duplicates Z: 19 7.753 1.691 0.471 0.265 0.889 0.389 CB 1.080 19 residues pruned to eliminate duplicates Z: 16 7.302 1.779 0.491 0.254 0.800 0.333 CB 1.179 16 residues pruned to eliminate duplicates Z: 21 8.592 1.757 0.538 0.206 0.850 0.400 CB 1.185 18 residues pruned to eliminate duplicates Z: 7 8.234 1.637 0.566 0.599 1.000 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 6 6.455 1.750 0.671 0.405 0.800 0.600 N 1.363 6 residues pruned to eliminate duplicates Z: 15 15.038 1.821 1.004 0.409 0.857 0.429 CA 1.414 14 residues pruned to eliminate duplicates Z: 6 5.137 1.745 0.317 0.445 0.800 0.400 N 1.322 6 residues pruned to eliminate duplicates Z: 23 16.557 1.816 0.541 0.504 0.909 0.682 CA 1.382 37 residues pruned to eliminate duplicates Z: 14 16.468 1.863 0.977 0.445 0.923 0.615 CA 1.422 Z: 6 5.863 1.726 0.698 0.349 0.800 0.600 CA 1.318 6 residues pruned to eliminate duplicates Z: 14 16.527 1.884 0.910 0.404 0.923 0.769 CA 1.526 14 residues pruned to eliminate duplicates Z: 13 22.724 1.945 0.751 0.802 1.000 0.583 CB 1.479 13 residues pruned to eliminate duplicates Z: 15 18.060 1.882 0.787 0.679 0.857 0.357 CB 1.420 15 residues pruned to eliminate duplicates Z: 12 15.716 2.001 0.603 0.756 0.818 0.455 CB 1.437 12 residues pruned to eliminate duplicates Z: 12 23.019 2.004 0.836 0.823 0.909 0.636 CB 1.568 12 residues pruned to eliminate duplicates Z: 11 21.657 2.130 0.629 0.862 1.000 0.800 CA 1.449 11 residues pruned to eliminate duplicates Z: 12 20.323 2.006 0.462 0.885 1.000 0.636 CA 1.508 12 residues pruned to eliminate duplicates Z: 11 17.982 2.098 0.574 0.810 0.900 0.700 CA 1.461 11 residues pruned to eliminate duplicates Z: 12 17.409 2.018 0.454 0.797 0.909 0.818 CB 1.517 12 residues pruned to eliminate duplicates Z: 11 18.093 2.044 0.517 0.784 1.000 0.800 CA 1.438 11 residues pruned to eliminate duplicates Z: 12 21.376 2.077 0.598 0.797 1.000 0.636 CB 1.496 12 residues pruned to eliminate duplicates Z: 11 6.741 1.760 0.531 0.422 0.800 0.200 CA 1.073 8 residues pruned to eliminate duplicates Z: 6 3.186 1.456 0.464 0.337 0.800 0.400 N 0.998 6 residues pruned to eliminate duplicates Z: 7 3.870 1.376 0.689 0.391 0.833 0.333 CA 0.916 7 residues pruned to eliminate duplicates Z: 11 8.708 1.766 0.782 0.456 0.700 0.300 CB 1.307 13 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 13 B: 9 C: 6 D: 6 E: 13 F: 31 G: 19 H: 14 I: 9 CC for partial structure against native data = 19.39 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.344, Connect. = 0.615 for dens.mod. cycle 1 = 0.300, Contrast = 0.386, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.447, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.438, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.434, Connect. = 0.668 for dens.mod. cycle 5 = 0.300, Contrast = 0.429, Connect. = 0.668 for dens.mod. cycle 6 = 0.300, Contrast = 0.428, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.427, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.428, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.428, Connect. = 0.677 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1883 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 253 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 9.953 1.905 0.488 0.497 0.917 0.500 CB 1.109 B: 15 12.878 1.854 0.479 0.438 0.929 0.571 N 1.442 C: 17 8.157 1.878 0.619 0.219 0.750 0.438 CB 1.244 13 residues pruned to eliminate duplicates D: 10 9.652 1.696 0.362 0.786 0.889 0.667 CB 1.219 E: 24 5.070 1.656 0.561 0.172 0.609 0.391 CB 0.999 24 residues pruned to eliminate duplicates F: 10 11.703 1.527 0.762 0.881 0.889 0.667 CB 1.181 10 residues pruned to eliminate duplicates G: 8 11.376 1.833 0.817 0.750 1.000 0.714 CB 1.033 H: 12 5.900 1.685 0.323 0.169 0.909 0.455 CB 1.313 9 residues pruned to eliminate duplicates I: 9 7.211 1.896 0.254 0.329 0.875 0.625 CB 1.478 J: 14 17.880 1.846 0.618 0.860 1.000 0.615 CA 1.221 K: 13 18.927 1.974 0.487 0.852 1.000 0.917 CA 1.377 13 residues pruned to eliminate duplicates L: 13 17.047 1.939 0.309 0.867 1.000 0.833 CA 1.418 13 residues pruned to eliminate duplicates M: 14 5.508 1.862 0.424 0.225 0.692 0.385 CB 1.147 14 residues pruned to eliminate duplicates N: 8 10.400 1.726 0.630 0.715 0.857 0.571 N 1.342 O: 7 6.063 1.748 0.254 0.615 0.667 0.667 CB 1.520 P: 15 20.733 1.871 0.692 0.836 0.929 0.571 CA 1.411 17 residues pruned to eliminate duplicates Q: 9 8.196 1.877 0.338 0.538 0.875 0.375 CA 1.270 R: 13 11.411 1.912 0.285 0.601 0.833 0.500 CB 1.462 8 residues pruned to eliminate duplicates S: 15 10.211 1.841 0.333 0.577 0.857 0.571 CB 1.205 15 residues pruned to eliminate duplicates T: 8 11.327 1.872 0.427 0.785 0.857 0.857 CB 1.455 8 residues pruned to eliminate duplicates U: 10 9.699 1.839 0.373 0.575 1.000 0.556 CB 1.191 9 residues pruned to eliminate duplicates V: 11 20.998 2.041 0.481 0.858 1.000 0.700 CB 1.616 12 residues pruned to eliminate duplicates W: 12 19.839 2.052 0.474 0.815 1.000 0.909 CB 1.505 12 residues pruned to eliminate duplicates X: 11 11.754 1.960 0.241 0.765 0.900 0.400 CA 1.343 11 residues pruned to eliminate duplicates Y: 6 7.850 1.592 0.602 0.744 1.000 0.800 CB 1.106 Z: 19 12.050 1.901 0.506 0.493 0.722 0.500 CB 1.383 15 residues pruned to eliminate duplicates Z: 12 8.206 1.750 0.774 0.351 1.000 0.545 CB 0.936 11 residues pruned to eliminate duplicates Z: 13 13.429 1.903 0.518 0.418 1.000 0.500 CA 1.461 14 residues pruned to eliminate duplicates Z: 7 4.008 1.636 0.486 0.242 0.833 0.500 N 1.088 Z: 15 12.571 1.623 0.609 0.463 0.929 0.571 CB 1.438 10 residues pruned to eliminate duplicates Z: 14 14.878 1.819 0.457 0.782 0.923 0.692 CA 1.316 14 residues pruned to eliminate duplicates Z: 23 12.127 1.817 0.233 0.448 0.864 0.455 CB 1.410 21 residues pruned to eliminate duplicates Z: 13 19.153 1.960 0.587 0.807 1.000 0.917 CA 1.360 13 residues pruned to eliminate duplicates Z: 16 18.453 1.817 0.864 0.564 0.933 0.733 CB 1.417 19 residues pruned to eliminate duplicates Z: 23 13.281 1.846 0.492 0.413 0.773 0.500 CA 1.457 23 residues pruned to eliminate duplicates Z: 16 17.834 1.859 0.618 0.773 0.933 0.867 CA 1.289 16 residues pruned to eliminate duplicates Z: 30 13.654 1.881 0.388 0.391 0.828 0.379 CA 1.318 30 residues pruned to eliminate duplicates Z: 13 23.073 1.955 0.738 0.874 1.000 0.833 CA 1.427 13 residues pruned to eliminate duplicates Z: 11 6.388 1.564 0.308 0.499 0.800 0.400 CB 1.236 11 residues pruned to eliminate duplicates 8 1.856 1.397 0.033 0.325 0.714 0.286 CB 0.824 ? Z: 21 7.706 1.747 0.374 0.343 0.600 0.400 CA 1.420 21 residues pruned to eliminate duplicates Z: 20 10.575 1.763 0.389 0.474 0.737 0.474 CB 1.381 20 residues pruned to eliminate duplicates Z: 9 3.937 1.610 -0.045 0.593 0.875 0.500 CB 0.946 Z: 6 4.999 1.460 0.881 0.367 0.800 0.400 CA 1.173 Z: 27 17.439 1.836 0.449 0.438 0.923 0.385 N 1.485 27 residues pruned to eliminate duplicates Z: 12 22.333 1.911 0.769 0.867 1.000 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 10 5.806 1.583 0.455 0.429 0.778 0.444 CA 1.163 9 residues pruned to eliminate duplicates Z: 8 7.258 1.695 0.725 0.587 1.000 0.857 CA 0.863 8 residues pruned to eliminate duplicates Z: 7 3.937 1.596 -0.081 0.700 1.000 0.500 CB 0.913 Z: 6 2.934 1.336 0.504 0.555 0.800 0.600 N 0.773 6 residues pruned to eliminate duplicates Z: 6 2.224 1.323 0.052 0.646 0.600 0.400 CA 1.039 Z: 8 4.602 1.669 0.146 0.349 1.000 0.857 CA 1.071 6 residues pruned to eliminate duplicates Z: 6 10.152 1.827 0.760 0.477 1.000 0.800 N 1.445 7 residues pruned to eliminate duplicates Z: 11 12.717 1.895 0.548 0.578 0.900 0.500 CA 1.413 11 residues pruned to eliminate duplicates Z: 7 4.016 1.382 0.318 0.463 1.000 0.667 N 0.934 7 residues pruned to eliminate duplicates Z: 10 5.384 1.498 0.350 0.287 0.889 0.556 O 1.268 Z: 6 3.907 1.669 0.996 0.786 1.000 1.000 CB 0.408 6 residues pruned to eliminate duplicates Z: 8 3.111 1.548 0.170 0.346 0.714 0.571 CB 1.074 6 residues pruned to eliminate duplicates Z: 7 4.210 1.408 0.131 0.495 1.000 0.667 CA 1.084 7 residues pruned to eliminate duplicates 6 1.911 1.250 0.001 0.390 1.000 0.600 CB 0.767 ? Z: 9 6.945 1.550 0.643 0.502 0.875 0.500 CA 1.100 8 residues pruned to eliminate duplicates Z: 6 2.785 1.307 0.467 0.661 1.000 0.600 CB 0.559 Z: 9 8.009 1.716 -0.124 0.887 1.000 1.000 CA 1.358 9 residues pruned to eliminate duplicates Z: 8 5.500 1.725 0.517 0.376 0.714 0.286 CB 1.271 7 residues pruned to eliminate duplicates 6 1.579 1.410 0.193 0.291 0.800 0.600 CB 0.664 ? Z: 11 9.485 1.865 0.686 0.406 0.800 0.500 N 1.317 11 residues pruned to eliminate duplicates Z: 7 7.365 1.865 0.631 0.549 0.667 0.667 CA 1.413 8 residues pruned to eliminate duplicates Z: 6 3.150 1.202 0.537 0.470 1.000 0.800 CB 0.786 Z: 16 8.919 1.880 0.321 0.258 0.867 0.533 CB 1.411 16 residues pruned to eliminate duplicates Z: 22 8.420 1.776 0.277 0.292 0.762 0.333 CB 1.343 22 residues pruned to eliminate duplicates Z: 24 8.163 1.703 0.309 0.486 0.783 0.609 CB 0.990 22 residues pruned to eliminate duplicates Z: 9 7.489 1.695 0.292 0.574 0.875 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 16 14.178 1.858 0.442 0.474 0.933 0.600 CA 1.503 16 residues pruned to eliminate duplicates Z: 7 4.967 1.679 0.264 0.732 1.000 0.833 CA 0.776 7 residues pruned to eliminate duplicates Z: 16 5.092 1.537 0.368 0.326 0.800 0.533 CA 0.947 Z: 16 8.249 1.805 0.197 0.328 0.933 0.533 CA 1.275 21 residues pruned to eliminate duplicates Z: 10 5.683 1.470 0.106 0.567 0.889 0.667 O 1.228 8 residues pruned to eliminate duplicates Z: 9 9.958 1.856 0.252 0.838 0.875 0.750 CA 1.293 9 residues pruned to eliminate duplicates Z: 6 2.278 1.419 0.572 0.323 0.600 0.400 N 0.925 Z: 8 5.588 1.450 0.461 0.833 0.857 0.714 CB 0.873 8 residues pruned to eliminate duplicates Z: 15 5.217 1.448 0.479 0.440 0.714 0.286 CB 0.970 15 residues pruned to eliminate duplicates Z: 10 2.705 1.361 0.374 0.251 0.667 0.222 N 0.964 Z: 6 2.010 1.240 0.563 0.420 0.800 0.400 CB 0.630 Z: 8 2.865 1.580 -0.156 0.313 0.857 0.714 CA 1.166 8 residues pruned to eliminate duplicates Z: 14 16.085 2.022 0.488 0.513 0.923 0.538 CA 1.586 14 residues pruned to eliminate duplicates Z: 7 2.377 1.311 0.090 0.453 0.833 0.500 CB 0.855 Z: 8 2.236 1.419 0.155 0.373 0.857 0.429 CB 0.689 6 1.183 1.487 -0.047 0.308 0.400 0.400 N 1.155 ? Z: 6 2.783 1.252 0.271 0.532 1.000 0.600 CB 0.758 Z: 7 3.237 1.419 0.307 0.293 0.833 0.500 CB 1.078 Z: 6 3.847 1.451 0.604 0.266 1.000 0.600 N 0.964 Z: 16 11.996 1.756 0.532 0.437 0.867 0.467 N 1.417 16 residues pruned to eliminate duplicates Z: 21 9.396 1.764 0.584 0.217 0.800 0.450 CA 1.311 20 residues pruned to eliminate duplicates Z: 8 3.019 1.375 0.077 0.566 0.857 0.571 CA 0.843 Z: 6 2.295 1.344 1.014 0.291 0.600 0.400 CB 0.799 6 residues pruned to eliminate duplicates Z: 21 7.661 1.657 0.369 0.306 0.850 0.450 CB 1.103 27 residues pruned to eliminate duplicates Z: 27 18.564 1.895 0.535 0.475 0.846 0.538 CA 1.517 35 residues pruned to eliminate duplicates Z: 6 2.517 1.167 0.451 0.603 1.000 0.200 CA 0.603 Using tripeptides from previous cycle as seeds Z: 13 18.820 1.926 0.509 0.808 1.000 0.667 CA 1.429 13 residues pruned to eliminate duplicates Z: 13 23.789 2.033 0.655 0.836 1.000 0.583 CA 1.527 13 residues pruned to eliminate duplicates Z: 13 22.136 2.010 0.728 0.804 1.000 0.667 CA 1.411 13 residues pruned to eliminate duplicates Z: 11 25.283 2.129 0.812 0.882 1.000 1.000 CA 1.500 12 residues pruned to eliminate duplicates Z: 14 19.822 1.890 0.621 0.874 1.000 0.692 CA 1.306 14 residues pruned to eliminate duplicates Z: 19 14.590 1.795 0.526 0.590 0.889 0.667 CA 1.296 19 residues pruned to eliminate duplicates Z: 12 19.906 2.060 0.657 0.809 1.000 0.818 CA 1.343 11 residues pruned to eliminate duplicates Z: 12 23.736 2.107 0.686 0.835 1.000 0.818 CA 1.508 12 residues pruned to eliminate duplicates Z: 14 18.185 1.983 0.570 0.781 0.923 0.692 CA 1.369 14 residues pruned to eliminate duplicates Z: 12 19.557 2.095 0.536 0.830 1.000 0.818 CA 1.378 12 residues pruned to eliminate duplicates Z: 12 23.887 2.103 0.639 0.845 1.000 0.727 CA 1.554 12 residues pruned to eliminate duplicates Z: 10 6.839 1.661 0.631 0.476 0.667 0.556 CA 1.293 12 residues pruned to eliminate duplicates Z: 8 4.899 1.231 0.827 0.459 1.000 0.429 CA 0.858 8 residues pruned to eliminate duplicates Z: 10 8.887 1.694 0.650 0.596 0.778 0.556 CB 1.243 7 residues pruned to eliminate duplicates Z: 6 3.112 1.369 0.459 0.332 0.800 0.400 CB 1.047 Z: 7 2.306 1.630 0.414 0.229 0.500 0.000 CB 1.120 5 residues pruned to eliminate duplicates Z: 6 2.881 1.522 0.501 0.302 1.000 0.400 CA 0.704 Z: 6 2.256 1.351 0.083 0.353 1.000 0.600 O 0.808 5 residues pruned to eliminate duplicates Z: 6 10.092 1.976 0.293 0.796 1.000 0.800 CA 1.363 22 residues pruned to eliminate duplicates Z: 13 10.185 1.937 0.241 0.564 0.833 0.583 CA 1.379 13 residues pruned to eliminate duplicates Z: 11 5.134 1.749 0.308 0.532 0.700 0.500 CA 0.982 11 residues pruned to eliminate duplicates Z: 12 13.719 1.948 0.625 0.531 0.909 0.545 CA 1.395 12 residues pruned to eliminate duplicates Z: 8 9.070 1.720 0.532 0.713 0.857 0.714 CA 1.252 8 residues pruned to eliminate duplicates Z: 13 14.410 1.951 0.405 0.541 0.917 0.250 CA 1.591 12 residues pruned to eliminate duplicates Z: 9 12.121 1.965 0.518 0.614 0.875 0.375 CA 1.473 9 residues pruned to eliminate duplicates Z: 11 13.215 1.852 0.400 0.669 0.900 0.500 CA 1.532 11 residues pruned to eliminate duplicates Z: 15 8.194 1.703 0.442 0.495 0.714 0.429 CB 1.254 15 residues pruned to eliminate duplicates Z: 12 10.038 1.822 0.614 0.538 0.818 0.545 CB 1.212 12 residues pruned to eliminate duplicates Z: 12 11.976 1.791 0.466 0.653 0.909 0.727 CA 1.312 12 residues pruned to eliminate duplicates Z: 12 8.865 1.785 0.320 0.598 0.818 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 11 7.035 1.749 0.212 0.530 0.800 0.500 CB 1.273 11 residues pruned to eliminate duplicates Z: 16 11.320 1.676 0.469 0.601 0.933 0.533 CB 1.155 16 residues pruned to eliminate duplicates Z: 28 20.249 1.890 0.390 0.542 0.963 0.519 N 1.478 28 residues pruned to eliminate duplicates Z: 32 22.372 1.907 0.531 0.547 0.871 0.548 CB 1.509 33 residues pruned to eliminate duplicates Z: 8 11.307 1.776 0.719 0.776 0.857 0.571 N 1.280 8 residues pruned to eliminate duplicates Z: 18 12.297 1.921 0.473 0.455 0.765 0.471 CB 1.443 18 residues pruned to eliminate duplicates Z: 18 15.380 1.963 0.354 0.457 0.941 0.588 CB 1.558 18 residues pruned to eliminate duplicates Z: 23 12.710 1.840 0.407 0.375 0.818 0.500 CB 1.462 23 residues pruned to eliminate duplicates Z: 17 14.155 1.901 0.590 0.458 0.812 0.438 CB 1.503 17 residues pruned to eliminate duplicates Z: 16 11.239 1.912 0.484 0.280 0.867 0.267 N 1.513 16 residues pruned to eliminate duplicates Z: 19 9.168 1.881 0.346 0.337 0.778 0.556 CA 1.311 19 residues pruned to eliminate duplicates Z: 18 12.427 1.935 0.404 0.364 0.882 0.529 N 1.455 18 residues pruned to eliminate duplicates Z: 17 12.650 1.897 0.482 0.420 0.812 0.375 CA 1.505 17 residues pruned to eliminate duplicates Z: 25 11.972 1.804 0.449 0.440 0.708 0.500 CA 1.404 25 residues pruned to eliminate duplicates Z: 20 13.943 1.831 0.454 0.424 0.895 0.526 N 1.452 20 residues pruned to eliminate duplicates Z: 22 10.228 1.894 0.302 0.372 0.810 0.381 CA 1.282 21 residues pruned to eliminate duplicates 6 1.791 1.490 0.285 0.117 0.600 0.400 CA 1.130 ? Z: 7 2.498 1.544 -0.078 0.345 1.000 0.167 O 0.847 7 residues pruned to eliminate duplicates Z: 19 9.933 1.850 0.424 0.293 0.833 0.500 CB 1.345 19 residues pruned to eliminate duplicates Z: 14 8.410 1.842 0.379 0.421 0.923 0.615 CB 1.081 14 residues pruned to eliminate duplicates Z: 17 8.815 1.947 0.258 0.354 0.750 0.500 CB 1.406 17 residues pruned to eliminate duplicates Z: 21 16.252 2.000 0.539 0.435 0.900 0.450 CB 1.403 21 residues pruned to eliminate duplicates Z: 14 10.692 1.942 0.403 0.368 0.846 0.538 CA 1.482 13 residues pruned to eliminate duplicates Z: 8 4.147 1.593 0.771 0.520 1.000 0.714 CB 0.545 8 residues pruned to eliminate duplicates Z: 14 10.371 1.957 0.728 0.246 0.846 0.462 CB 1.348 14 residues pruned to eliminate duplicates Z: 12 10.489 1.977 0.706 0.401 0.727 0.455 CB 1.431 13 residues pruned to eliminate duplicates Z: 6 2.920 1.490 0.536 0.346 0.800 0.600 O 0.843 6 residues pruned to eliminate duplicates Z: 9 6.383 1.906 0.180 0.379 0.875 0.375 CB 1.304 9 residues pruned to eliminate duplicates Z: 9 4.360 1.873 0.054 0.302 1.000 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 17 9.212 1.845 0.595 0.270 0.812 0.250 CB 1.251 15 residues pruned to eliminate duplicates Z: 6 11.000 1.963 0.393 0.652 1.000 0.800 CA 1.562 6 residues pruned to eliminate duplicates Z: 15 15.436 1.812 0.824 0.419 0.929 0.786 CA 1.462 11 residues pruned to eliminate duplicates Z: 6 7.590 1.524 0.743 0.714 1.000 0.600 N 1.053 6 residues pruned to eliminate duplicates Z: 20 13.070 1.775 0.609 0.325 0.895 0.579 N 1.422 20 residues pruned to eliminate duplicates Z: 16 17.899 1.884 0.803 0.454 0.933 0.533 N 1.527 16 residues pruned to eliminate duplicates Z: 12 8.801 1.577 0.454 0.540 1.000 0.545 CA 1.113 12 residues pruned to eliminate duplicates Z: 21 12.259 1.725 0.635 0.416 0.850 0.500 CA 1.248 21 residues pruned to eliminate duplicates Z: 16 14.258 1.856 0.618 0.422 0.867 0.533 CA 1.534 16 residues pruned to eliminate duplicates Z: 16 10.360 1.840 0.645 0.330 0.667 0.600 CB 1.597 16 residues pruned to eliminate duplicates Z: 15 11.724 1.858 0.554 0.364 0.857 0.429 CA 1.465 15 residues pruned to eliminate duplicates Z: 16 16.765 1.849 0.713 0.397 1.000 0.600 CA 1.524 16 residues pruned to eliminate duplicates Z: 6 5.537 1.730 0.647 0.282 1.000 0.200 CA 1.112 6 residues pruned to eliminate duplicates Z: 10 9.136 1.863 0.526 0.441 0.889 0.556 CA 1.282 11 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 6 B: 13 C: 10 D: 6 E: 14 F: 19 G: 51 CC for partial structure against native data = 18.86 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.341, Connect. = 0.612 for dens.mod. cycle 1 = 0.300, Contrast = 0.384, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.443, Connect. = 0.672 for dens.mod. cycle 3 = 0.300, Contrast = 0.436, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.432, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.428, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.428, Connect. = 0.674 for dens.mod. cycle 7 = 0.300, Contrast = 0.428, Connect. = 0.677 for dens.mod. cycle 8 = 0.300, Contrast = 0.429, Connect. = 0.678 for dens.mod. cycle 9 = 0.300, Contrast = 0.430, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1853 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 8.343 1.874 0.409 0.295 0.840 0.400 CB 0.945 B: 16 17.544 1.834 0.608 0.768 0.867 0.600 CA 1.398 C: 12 7.711 1.748 0.352 0.716 0.727 0.545 CA 1.112 12 residues pruned to eliminate duplicates D: 14 9.600 1.962 0.420 0.333 0.846 0.615 CB 1.356 15 residues pruned to eliminate duplicates E: 13 8.637 1.783 0.608 0.392 0.917 0.417 CB 1.063 14 residues pruned to eliminate duplicates F: 15 9.178 1.907 0.415 0.403 0.929 0.429 CB 1.084 15 residues pruned to eliminate duplicates G: 15 11.158 1.853 0.470 0.518 0.786 0.286 CB 1.369 H: 11 14.618 1.805 0.505 0.798 1.000 0.600 N 1.312 11 residues pruned to eliminate duplicates I: 13 15.287 1.948 0.362 0.852 1.000 0.750 CA 1.231 J: 8 6.766 1.823 0.734 0.512 0.714 0.571 CA 1.120 K: 12 11.627 1.771 0.462 0.692 0.909 0.545 CA 1.250 12 residues pruned to eliminate duplicates L: 11 22.179 2.078 0.676 0.851 1.000 0.800 CA 1.490 13 residues pruned to eliminate duplicates M: 22 10.479 1.883 0.490 0.430 0.810 0.381 CA 1.083 12 residues pruned to eliminate duplicates N: 13 7.045 1.657 0.532 0.342 0.750 0.417 N 1.269 O: 12 22.968 2.022 0.718 0.886 1.000 0.727 CA 1.439 11 residues pruned to eliminate duplicates P: 13 17.873 1.993 0.473 0.830 0.917 0.667 CA 1.442 13 residues pruned to eliminate duplicates Q: 9 9.638 1.962 0.727 0.541 0.750 0.500 CB 1.288 9 residues pruned to eliminate duplicates R: 7 6.078 1.547 0.442 0.801 0.833 0.500 CB 1.027 7 residues pruned to eliminate duplicates S: 14 16.180 1.870 0.423 0.836 1.000 0.769 CA 1.262 14 residues pruned to eliminate duplicates T: 12 22.137 2.011 0.684 0.884 1.000 0.636 CA 1.424 12 residues pruned to eliminate duplicates U: 15 19.211 1.760 0.577 0.889 1.000 0.786 CA 1.331 15 residues pruned to eliminate duplicates V: 8 4.726 1.610 0.381 0.787 1.000 0.714 CB 0.624 8 residues pruned to eliminate duplicates W: 7 4.572 1.747 -0.112 0.608 1.000 0.500 CB 1.086 X: 31 15.427 1.758 0.404 0.539 0.867 0.467 CB 1.267 31 residues pruned to eliminate duplicates Y: 8 7.372 1.827 0.301 0.566 1.000 0.714 CB 1.100 8 residues pruned to eliminate duplicates Z: 15 12.876 1.800 0.249 0.817 0.929 0.571 CA 1.251 15 residues pruned to eliminate duplicates Z: 13 13.845 1.949 0.358 0.811 1.000 0.750 CA 1.152 13 residues pruned to eliminate duplicates Z: 6 2.592 1.814 -0.049 0.429 0.600 0.400 CB 1.205 6 residues pruned to eliminate duplicates Z: 12 18.808 1.895 0.669 0.860 1.000 0.636 CA 1.319 12 residues pruned to eliminate duplicates Z: 12 15.702 1.912 0.336 0.859 0.909 0.273 CA 1.501 12 residues pruned to eliminate duplicates Z: 13 3.755 1.677 0.140 0.373 0.750 0.333 CB 0.866 13 residues pruned to eliminate duplicates Z: 8 9.010 1.655 0.503 0.803 1.000 0.857 CB 1.051 Z: 6 3.641 1.676 0.009 0.395 0.800 0.600 O 1.346 6 residues pruned to eliminate duplicates Z: 11 13.151 1.738 0.952 0.767 0.800 0.500 CA 1.209 11 residues pruned to eliminate duplicates Z: 6 2.146 1.098 0.733 0.656 1.000 0.600 C 0.436 Z: 15 14.024 1.871 0.309 0.842 0.857 0.571 CA 1.331 15 residues pruned to eliminate duplicates Z: 10 4.361 1.520 0.396 0.432 0.667 0.222 CA 1.102 Z: 22 6.634 1.808 0.445 0.214 0.667 0.476 CB 1.163 22 residues pruned to eliminate duplicates Z: 11 20.246 2.022 0.664 0.850 1.000 0.600 CA 1.410 11 residues pruned to eliminate duplicates Z: 27 9.394 1.697 0.397 0.315 0.731 0.308 CB 1.305 27 residues pruned to eliminate duplicates Z: 29 12.199 1.826 0.333 0.403 0.893 0.429 CA 1.175 24 residues pruned to eliminate duplicates Z: 8 6.061 1.714 0.305 0.602 1.000 0.571 CB 0.930 Z: 8 7.798 1.731 -0.019 0.814 1.000 0.714 CA 1.320 8 residues pruned to eliminate duplicates Z: 9 10.468 1.980 0.718 0.577 0.875 0.750 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 3.018 1.475 0.046 0.311 0.875 0.375 CB 0.975 Z: 7 4.770 1.627 0.366 0.596 0.833 0.667 CB 0.959 Z: 10 9.622 1.872 0.531 0.485 1.000 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 7 4.060 1.327 0.705 0.414 0.833 0.333 O 0.962 8 residues pruned to eliminate duplicates Z: 20 10.004 1.709 0.500 0.440 0.737 0.421 CB 1.292 17 residues pruned to eliminate duplicates Z: 13 5.165 1.517 0.460 0.458 0.667 0.417 CB 1.055 11 residues pruned to eliminate duplicates Z: 20 12.702 1.763 0.409 0.503 0.842 0.526 CB 1.389 20 residues pruned to eliminate duplicates Z: 6 2.125 1.510 0.088 0.403 0.800 0.400 CB 0.801 Z: 9 8.713 1.698 0.301 0.870 1.000 0.875 CA 1.018 9 residues pruned to eliminate duplicates Z: 8 3.058 1.326 0.223 0.435 1.000 0.714 CB 0.762 Z: 6 3.144 1.587 0.605 0.340 0.600 0.400 CB 1.095 4 residues pruned to eliminate duplicates Z: 15 10.676 1.862 0.344 0.457 0.929 0.429 CB 1.283 15 residues pruned to eliminate duplicates Z: 33 22.774 1.878 0.568 0.568 0.938 0.594 CA 1.365 33 residues pruned to eliminate duplicates Z: 6 3.430 1.528 -0.096 0.484 1.000 0.000 CB 1.129 Z: 7 3.556 1.532 0.493 0.333 0.667 0.333 CB 1.143 Z: 15 16.801 1.897 0.694 0.757 0.857 0.500 CB 1.297 15 residues pruned to eliminate duplicates Z: 12 7.314 1.539 0.574 0.512 0.818 0.727 CB 1.100 6 residues pruned to eliminate duplicates Z: 14 12.147 1.803 0.376 0.856 0.846 0.538 CB 1.184 14 residues pruned to eliminate duplicates Z: 8 2.277 1.286 0.310 0.399 0.714 0.429 CB 0.795 Z: 8 4.269 1.562 0.494 0.582 1.000 0.571 CB 0.639 8 residues pruned to eliminate duplicates Z: 7 8.431 1.410 0.835 0.880 1.000 1.000 CA 0.964 Z: 7 2.773 1.425 0.340 0.395 0.833 0.667 CB 0.795 6 1.744 1.296 -0.140 0.387 0.800 0.400 N 0.987 ? Z: 8 7.754 1.754 0.148 0.796 0.857 0.857 CA 1.310 8 residues pruned to eliminate duplicates 7 1.723 1.156 0.281 0.325 0.667 0.500 O 0.864 ? Z: 9 3.660 1.671 0.169 0.295 0.875 0.500 CB 0.952 9 residues pruned to eliminate duplicates Z: 18 10.373 1.794 0.557 0.301 0.824 0.294 CA 1.366 18 residues pruned to eliminate duplicates Z: 9 3.192 1.469 0.244 0.345 0.625 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 14 16.156 1.937 0.428 0.641 1.000 0.538 CB 1.420 14 residues pruned to eliminate duplicates Z: 11 5.491 1.617 0.292 0.507 0.800 0.700 CA 1.032 13 residues pruned to eliminate duplicates Z: 10 13.335 1.795 0.680 0.763 0.889 0.333 CB 1.313 10 residues pruned to eliminate duplicates Z: 7 3.222 1.331 0.199 0.404 0.833 0.500 N 1.094 Z: 11 5.697 1.673 0.364 0.455 0.700 0.600 N 1.181 11 residues pruned to eliminate duplicates Z: 7 2.002 1.320 0.108 0.457 0.667 0.333 N 0.876 Z: 16 6.640 1.464 0.549 0.496 0.667 0.467 CB 1.139 11 residues pruned to eliminate duplicates Z: 6 2.369 1.173 0.186 0.466 1.000 0.800 CB 0.788 6 1.879 1.113 0.676 0.412 0.600 0.400 O 0.823 ? Z: 15 4.926 1.584 0.392 0.160 0.857 0.429 CB 1.056 12 residues pruned to eliminate duplicates Z: 7 9.319 1.720 0.588 0.642 1.000 0.667 CA 1.219 7 residues pruned to eliminate duplicates Z: 8 3.207 1.210 0.758 0.348 0.857 0.571 CB 0.784 6 0.340 1.168 0.266 0.296 0.400 0.400 CB 0.324 ? Z: 9 4.167 1.557 0.282 0.393 0.875 0.500 CA 0.945 9 residues pruned to eliminate duplicates Z: 10 2.705 1.255 0.320 0.244 0.778 0.333 CA 0.941 Z: 7 4.432 1.273 0.205 0.745 0.833 0.833 N 1.136 Z: 7 2.940 1.774 -0.285 0.258 1.000 0.667 CB 1.248 Using tripeptides from previous cycle as seeds Z: 12 3.348 1.546 0.122 0.339 0.636 0.364 CB 1.090 12 residues pruned to eliminate duplicates Z: 9 5.550 1.691 0.279 0.650 0.875 0.500 CB 0.902 9 residues pruned to eliminate duplicates Z: 13 20.817 2.016 0.615 0.836 1.000 0.750 CA 1.381 13 residues pruned to eliminate duplicates Z: 13 22.582 1.971 0.677 0.837 1.000 0.500 CA 1.476 13 residues pruned to eliminate duplicates Z: 27 19.314 1.909 0.514 0.602 0.885 0.538 CA 1.345 24 residues pruned to eliminate duplicates Z: 13 22.323 2.039 0.632 0.882 1.000 0.917 CA 1.402 13 residues pruned to eliminate duplicates Z: 27 16.816 1.865 0.384 0.556 0.885 0.538 CA 1.367 27 residues pruned to eliminate duplicates Z: 13 18.438 1.999 0.628 0.706 1.000 0.833 CA 1.356 13 residues pruned to eliminate duplicates Z: 16 20.983 1.837 0.759 0.783 1.000 0.467 CA 1.307 16 residues pruned to eliminate duplicates Z: 12 22.440 2.060 0.835 0.876 1.000 0.909 CA 1.301 12 residues pruned to eliminate duplicates Z: 14 20.460 1.965 0.759 0.801 0.923 0.615 CA 1.367 14 residues pruned to eliminate duplicates Z: 23 19.224 1.921 0.529 0.623 0.909 0.455 CB 1.367 23 residues pruned to eliminate duplicates Z: 14 18.376 1.965 0.664 0.796 0.923 0.769 CA 1.303 14 residues pruned to eliminate duplicates Z: 10 9.283 1.727 0.464 0.472 0.889 0.444 N 1.416 10 residues pruned to eliminate duplicates Z: 10 9.344 1.831 0.562 0.535 0.778 0.556 CB 1.353 10 residues pruned to eliminate duplicates Z: 12 7.719 1.726 0.694 0.378 0.727 0.545 CB 1.246 12 residues pruned to eliminate duplicates Z: 13 7.826 1.646 0.545 0.459 0.667 0.667 CB 1.389 13 residues pruned to eliminate duplicates Z: 12 7.386 1.770 0.348 0.507 0.727 0.455 CB 1.274 16 residues pruned to eliminate duplicates Z: 7 10.269 1.929 0.155 0.783 1.000 0.500 CA 1.467 7 residues pruned to eliminate duplicates Z: 13 13.863 1.974 0.284 0.578 0.917 0.500 CB 1.599 13 residues pruned to eliminate duplicates Z: 14 15.298 1.962 0.334 0.602 0.923 0.462 CA 1.594 14 residues pruned to eliminate duplicates Z: 13 11.145 1.933 0.625 0.435 0.833 0.583 CB 1.314 13 residues pruned to eliminate duplicates Z: 16 14.994 1.890 0.512 0.561 0.867 0.467 CB 1.473 18 residues pruned to eliminate duplicates Z: 8 9.754 1.988 0.547 0.625 0.857 0.714 CA 1.244 8 residues pruned to eliminate duplicates Z: 15 9.740 1.860 0.333 0.501 0.714 0.500 CB 1.469 15 residues pruned to eliminate duplicates Z: 15 12.735 1.960 0.277 0.464 0.857 0.500 CA 1.645 15 residues pruned to eliminate duplicates Z: 13 12.559 1.989 0.355 0.500 0.917 0.333 CA 1.468 13 residues pruned to eliminate duplicates Z: 13 10.980 1.978 0.211 0.520 0.917 0.500 CA 1.416 13 residues pruned to eliminate duplicates Z: 13 9.855 1.899 0.310 0.401 0.833 0.500 CB 1.523 13 residues pruned to eliminate duplicates Z: 9 6.690 1.755 0.311 0.384 0.875 0.375 C 1.330 9 residues pruned to eliminate duplicates Z: 8 7.218 1.598 0.833 0.503 1.000 0.429 CA 0.929 8 residues pruned to eliminate duplicates Z: 10 8.083 1.704 0.538 0.426 0.778 0.444 CB 1.428 10 residues pruned to eliminate duplicates Z: 15 10.225 1.953 0.354 0.398 0.857 0.429 CB 1.343 15 residues pruned to eliminate duplicates Z: 24 12.850 1.903 0.450 0.283 0.913 0.435 CB 1.358 23 residues pruned to eliminate duplicates Z: 7 3.557 1.520 0.352 0.275 0.833 0.500 CA 1.094 Z: 8 8.416 1.848 0.122 0.541 1.000 0.571 CB 1.473 15 residues pruned to eliminate duplicates Z: 15 5.442 1.854 0.140 0.174 0.857 0.286 CB 1.190 15 residues pruned to eliminate duplicates Z: 23 12.308 1.782 0.550 0.332 0.864 0.364 CB 1.322 23 residues pruned to eliminate duplicates Z: 20 8.224 1.927 0.401 0.264 0.737 0.421 CB 1.242 20 residues pruned to eliminate duplicates Z: 21 10.404 1.845 0.575 0.282 0.850 0.350 CB 1.204 21 residues pruned to eliminate duplicates Z: 23 12.133 1.860 0.443 0.299 0.909 0.455 CB 1.326 23 residues pruned to eliminate duplicates Z: 24 9.886 1.879 0.396 0.262 0.783 0.435 CB 1.319 22 residues pruned to eliminate duplicates Z: 6 3.532 1.623 0.067 0.315 0.800 0.800 CA 1.398 6 residues pruned to eliminate duplicates Z: 9 9.272 1.902 0.479 0.532 0.875 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 8 7.809 1.949 0.588 0.476 0.857 0.429 CB 1.140 8 residues pruned to eliminate duplicates Z: 8 14.613 2.036 0.644 0.620 1.000 0.714 CB 1.474 8 residues pruned to eliminate duplicates Z: 14 13.613 1.773 0.409 0.737 0.923 0.615 CA 1.324 14 residues pruned to eliminate duplicates Z: 13 9.941 1.778 0.487 0.507 0.750 0.500 CB 1.438 13 residues pruned to eliminate duplicates Z: 13 11.977 1.920 0.375 0.620 0.833 0.667 CA 1.403 13 residues pruned to eliminate duplicates Z: 45 15.264 1.864 0.341 0.360 0.864 0.386 CA 1.239 45 residues pruned to eliminate duplicates Z: 13 14.910 1.829 0.592 0.630 0.917 0.333 CA 1.427 13 residues pruned to eliminate duplicates Z: 14 7.882 1.626 0.346 0.711 0.769 0.462 CA 1.072 14 residues pruned to eliminate duplicates Z: 14 10.443 1.745 0.656 0.555 0.769 0.231 CB 1.236 14 residues pruned to eliminate duplicates Z: 17 9.723 1.703 0.540 0.496 0.750 0.312 CB 1.242 17 residues pruned to eliminate duplicates Z: 19 18.184 1.909 0.641 0.656 0.889 0.333 CA 1.332 19 residues pruned to eliminate duplicates Z: 27 17.388 1.928 0.440 0.519 0.808 0.423 CB 1.492 27 residues pruned to eliminate duplicates Z: 21 14.748 1.845 0.541 0.570 0.750 0.400 CA 1.446 21 residues pruned to eliminate duplicates Z: 26 17.025 1.888 0.615 0.553 0.800 0.200 CA 1.325 26 residues pruned to eliminate duplicates Z: 27 20.864 1.874 0.536 0.553 0.923 0.538 CA 1.462 27 residues pruned to eliminate duplicates Z: 15 13.935 1.963 0.586 0.426 0.857 0.286 CA 1.507 15 residues pruned to eliminate duplicates Z: 27 15.742 1.865 0.485 0.505 0.808 0.308 CB 1.373 27 residues pruned to eliminate duplicates Z: 39 20.959 1.885 0.500 0.550 0.895 0.632 CB 1.280 39 residues pruned to eliminate duplicates Z: 17 13.755 1.857 0.734 0.461 0.812 0.312 N 1.368 17 residues pruned to eliminate duplicates Z: 26 10.186 1.884 0.384 0.364 0.840 0.480 CA 1.077 26 residues pruned to eliminate duplicates Z: 17 14.847 1.918 0.573 0.442 0.938 0.562 CA 1.392 17 residues pruned to eliminate duplicates Z: 14 12.845 2.013 0.655 0.372 0.846 0.462 CA 1.450 14 residues pruned to eliminate duplicates Z: 31 19.489 1.919 0.614 0.460 0.900 0.567 CA 1.330 38 residues pruned to eliminate duplicates Z: 6 2.573 1.249 0.542 0.359 1.000 0.800 N 0.695 6 residues pruned to eliminate duplicates Z: 22 12.895 1.883 0.516 0.436 0.810 0.476 CA 1.301 22 residues pruned to eliminate duplicates Z: 14 14.977 2.002 0.648 0.520 0.846 0.538 CA 1.459 14 residues pruned to eliminate duplicates Z: 15 14.269 2.009 0.479 0.459 0.929 0.500 CA 1.441 15 residues pruned to eliminate duplicates Z: 28 13.862 1.915 0.403 0.438 0.852 0.407 CA 1.243 28 residues pruned to eliminate duplicates Z: 39 19.068 1.873 0.405 0.580 0.868 0.500 CA 1.253 39 residues pruned to eliminate duplicates Z: 26 14.068 1.946 0.510 0.438 0.800 0.480 CA 1.276 26 residues pruned to eliminate duplicates Z: 22 10.426 1.853 0.418 0.320 0.857 0.524 CB 1.232 22 residues pruned to eliminate duplicates Z: 22 11.358 1.668 0.728 0.378 0.810 0.429 CB 1.210 22 residues pruned to eliminate duplicates Z: 19 10.460 1.897 0.208 0.418 0.889 0.389 CB 1.319 19 residues pruned to eliminate duplicates Z: 11 6.922 1.987 0.251 0.413 0.900 0.500 CA 1.071 11 residues pruned to eliminate duplicates Z: 35 14.022 1.889 0.449 0.352 0.824 0.412 CA 1.253 35 residues pruned to eliminate duplicates Z: 23 11.872 1.707 0.436 0.443 0.909 0.273 CB 1.205 22 residues pruned to eliminate duplicates Z: 6 3.576 1.760 0.255 0.309 1.000 0.600 CA 0.895 6 residues pruned to eliminate duplicates Z: 28 16.487 1.943 0.579 0.390 0.852 0.556 CA 1.364 28 residues pruned to eliminate duplicates Z: 10 5.374 1.800 0.189 0.283 0.889 0.444 CA 1.202 10 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 28 D: 24 E: 40 CC for partial structure against native data = 20.03 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.380, Connect. = 0.608 for dens.mod. cycle 1 = 0.300, Contrast = 0.434, Connect. = 0.634 for dens.mod. cycle 2 = 0.300, Contrast = 0.479, Connect. = 0.669 for dens.mod. cycle 3 = 0.300, Contrast = 0.463, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.453, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.445, Connect. = 0.670 for dens.mod. cycle 6 = 0.300, Contrast = 0.442, Connect. = 0.672 for dens.mod. cycle 7 = 0.300, Contrast = 0.440, Connect. = 0.675 for dens.mod. cycle 8 = 0.300, Contrast = 0.439, Connect. = 0.676 for dens.mod. cycle 9 = 0.300, Contrast = 0.438, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1833 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 13.674 1.731 0.751 0.790 0.833 0.750 CA 1.212 B: 14 17.310 1.786 0.784 0.824 0.923 0.846 CA 1.233 C: 12 23.066 1.997 0.786 0.869 1.000 0.818 CA 1.424 14 residues pruned to eliminate duplicates D: 15 10.870 1.818 0.440 0.726 0.786 0.571 CA 1.152 15 residues pruned to eliminate duplicates E: 13 17.570 1.943 0.548 0.820 1.000 0.667 CA 1.278 13 residues pruned to eliminate duplicates F: 6 5.228 1.790 0.721 0.515 0.800 0.600 N 0.935 G: 12 20.357 1.959 0.782 0.867 1.000 0.909 CA 1.285 12 residues pruned to eliminate duplicates H: 12 5.710 1.724 0.558 0.189 0.818 0.545 CB 1.137 I: 12 15.431 2.035 0.254 0.876 1.000 0.909 CA 1.325 12 residues pruned to eliminate duplicates J: 9 4.775 1.573 0.518 0.622 0.625 0.500 CB 1.009 K: 13 18.879 1.939 0.665 0.841 0.917 0.500 CA 1.373 13 residues pruned to eliminate duplicates L: 11 21.904 2.037 0.664 0.875 1.000 0.800 CB 1.486 11 residues pruned to eliminate duplicates M: 16 12.670 1.745 0.616 0.803 0.933 0.667 CA 0.953 13 residues pruned to eliminate duplicates N: 13 11.106 1.776 0.606 0.488 1.000 0.500 CB 1.138 O: 16 12.777 1.745 0.468 0.868 0.933 0.533 CB 1.009 16 residues pruned to eliminate duplicates P: 8 4.162 1.741 0.595 0.264 0.714 0.286 CB 1.039 Q: 15 8.110 1.746 0.114 0.415 0.857 0.500 N 1.421 R: 12 17.732 1.799 0.711 0.850 0.909 0.909 CA 1.415 12 residues pruned to eliminate duplicates S: 13 7.768 1.804 0.358 0.413 0.833 0.417 CB 1.203 14 residues pruned to eliminate duplicates T: 6 7.302 1.847 0.096 0.828 1.000 0.400 CA 1.215 U: 8 3.719 1.611 0.195 0.538 0.714 0.429 CB 0.984 V: 8 3.653 1.722 0.429 0.332 0.571 0.429 CA 1.180 8 residues pruned to eliminate duplicates W: 8 2.803 1.545 0.241 0.355 0.571 0.286 CA 1.132 X: 25 15.049 1.907 0.676 0.413 0.833 0.542 CA 1.264 16 residues pruned to eliminate duplicates Y: 8 3.889 1.675 0.144 0.692 0.714 0.429 CA 0.901 7 residues pruned to eliminate duplicates Z: 22 6.405 1.760 0.387 0.110 0.810 0.190 CB 1.160 27 residues pruned to eliminate duplicates Z: 8 5.526 1.808 0.504 0.300 0.714 0.429 CB 1.344 6 residues pruned to eliminate duplicates Z: 9 12.659 1.997 0.433 0.845 0.875 0.500 CB 1.329 9 residues pruned to eliminate duplicates Z: 26 14.084 1.882 0.361 0.348 0.960 0.560 CB 1.351 24 residues pruned to eliminate duplicates Z: 7 6.946 1.690 0.181 0.853 1.000 1.000 CA 1.050 7 residues pruned to eliminate duplicates Z: 17 14.308 1.848 0.625 0.500 0.875 0.562 CA 1.361 17 residues pruned to eliminate duplicates Z: 9 4.342 1.633 0.047 0.417 0.875 0.625 CB 1.119 Z: 10 4.872 1.540 0.044 0.460 0.778 0.778 CA 1.353 Z: 8 10.515 1.844 0.194 0.840 1.000 0.714 CA 1.347 7 residues pruned to eliminate duplicates Z: 15 8.053 1.701 0.396 0.434 0.786 0.571 CB 1.234 21 residues pruned to eliminate duplicates Z: 21 12.690 1.782 0.534 0.464 0.900 0.500 CA 1.197 21 residues pruned to eliminate duplicates Z: 18 16.625 1.884 0.599 0.602 0.941 0.706 CB 1.291 18 residues pruned to eliminate duplicates Z: 12 20.626 1.993 0.711 0.875 0.909 0.636 CB 1.458 12 residues pruned to eliminate duplicates Z: 9 2.447 1.596 0.309 0.403 0.625 0.375 CB 0.734 Z: 17 9.962 1.891 0.416 0.355 0.812 0.625 CB 1.339 17 residues pruned to eliminate duplicates Z: 7 5.204 1.435 0.980 0.463 0.667 0.333 C 1.165 Z: 7 2.439 1.570 0.259 0.288 0.667 0.333 CB 0.958 6 residues pruned to eliminate duplicates Z: 8 4.203 1.626 0.360 0.324 0.714 0.571 CB 1.220 8 residues pruned to eliminate duplicates Z: 10 10.273 1.876 0.248 0.814 1.000 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 8 9.536 2.004 0.165 0.599 0.857 0.286 CA 1.640 Z: 6 2.516 1.311 0.428 0.479 0.800 0.400 CA 0.768 6 residues pruned to eliminate duplicates Z: 6 3.221 1.502 0.500 0.723 0.800 0.800 CB 0.654 Z: 7 6.483 1.649 0.644 0.621 0.833 0.667 N 1.045 6 residues pruned to eliminate duplicates Z: 6 3.677 1.267 0.627 0.299 1.000 0.600 CA 0.999 Z: 11 10.821 1.852 0.359 0.836 0.800 0.600 CA 1.272 11 residues pruned to eliminate duplicates Z: 11 3.663 1.700 0.316 0.190 0.800 0.200 CB 0.939 Z: 8 8.834 1.693 0.701 0.794 1.000 0.429 N 0.897 8 residues pruned to eliminate duplicates Z: 8 2.018 1.221 0.392 0.340 0.857 0.571 C 0.623 Z: 8 2.892 1.441 0.426 0.336 1.000 0.571 CB 0.637 8 residues pruned to eliminate duplicates Z: 8 3.213 1.371 0.119 0.404 0.857 0.571 CB 1.023 Z: 7 9.493 1.777 0.243 0.712 1.000 0.833 CB 1.448 10 residues pruned to eliminate duplicates Z: 10 24.834 2.181 0.831 0.886 1.000 0.667 CA 1.495 10 residues pruned to eliminate duplicates Z: 24 17.775 1.864 0.646 0.470 0.957 0.609 CB 1.302 24 residues pruned to eliminate duplicates Z: 12 7.357 1.626 0.234 0.410 0.909 0.364 N 1.336 12 residues pruned to eliminate duplicates Z: 10 10.949 1.949 0.441 0.554 0.889 0.667 CB 1.386 10 residues pruned to eliminate duplicates Z: 9 8.372 1.654 0.711 0.600 1.000 0.625 CB 0.951 9 residues pruned to eliminate duplicates Z: 12 4.649 1.538 0.265 0.507 0.818 0.545 CB 0.875 6 1.166 1.404 0.127 0.279 0.600 0.400 CB 0.705 ? Z: 16 8.867 1.794 0.380 0.370 0.867 0.533 CB 1.226 16 residues pruned to eliminate duplicates Z: 6 2.192 1.366 0.034 0.413 0.800 0.800 CB 0.949 Z: 6 3.945 1.552 -0.182 0.613 1.000 0.600 CB 1.248 Z: 10 6.444 1.523 0.649 0.503 0.889 0.444 CB 0.960 8 residues pruned to eliminate duplicates Z: 8 3.592 1.273 0.466 0.472 0.857 0.571 N 0.873 Z: 13 6.119 1.697 0.146 0.495 0.750 0.500 CB 1.217 11 residues pruned to eliminate duplicates 6 1.558 1.367 -0.304 0.428 0.800 0.400 C 0.987 ? Z: 7 3.984 1.486 0.717 0.487 0.833 0.500 CB 0.775 7 residues pruned to eliminate duplicates Z: 7 4.111 1.566 0.707 0.789 0.667 0.500 CA 0.730 7 residues pruned to eliminate duplicates Z: 6 2.964 1.493 -0.137 0.625 1.000 0.800 CB 0.914 6 residues pruned to eliminate duplicates Z: 13 8.856 1.703 0.467 0.392 0.917 0.333 CA 1.252 13 residues pruned to eliminate duplicates 6 1.134 1.249 0.264 0.285 0.600 0.600 C 0.682 ? 6 1.327 1.847 -0.230 0.155 0.600 0.400 CB 1.062 ? Z: 9 7.219 1.732 0.135 0.596 0.875 0.500 CA 1.355 9 residues pruned to eliminate duplicates Z: 10 4.226 1.645 0.191 0.345 0.778 0.222 CB 1.095 9 residues pruned to eliminate duplicates Z: 8 7.199 1.759 0.311 0.759 0.857 0.714 CA 1.093 8 residues pruned to eliminate duplicates Z: 6 2.030 1.408 0.276 0.300 0.800 0.800 CB 0.790 Z: 7 3.939 1.519 -0.134 0.800 1.000 0.833 CB 0.940 Z: 6 2.343 1.370 0.738 0.521 0.600 0.600 CB 0.718 6 residues pruned to eliminate duplicates Z: 12 20.053 2.037 0.705 0.853 1.000 0.727 CA 1.287 12 residues pruned to eliminate duplicates Z: 9 2.754 1.419 0.563 0.187 0.625 0.375 CA 1.023 Z: 10 2.459 1.239 0.322 0.393 0.667 0.333 N 0.841 5 residues pruned to eliminate duplicates Z: 12 3.572 1.628 0.041 0.139 0.818 0.455 CA 1.215 12 residues pruned to eliminate duplicates Z: 6 5.109 1.557 0.174 0.487 1.000 0.600 CB 1.267 7 1.169 1.230 0.562 0.265 0.500 0.333 CB 0.649 ? Z: 7 2.617 1.283 0.449 0.271 0.833 0.500 CB 0.895 Z: 8 3.197 1.849 0.062 0.197 0.714 0.286 CB 1.236 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.068 1.790 0.189 0.640 1.000 0.667 CB 0.684 7 residues pruned to eliminate duplicates Z: 7 10.664 1.879 0.446 0.716 1.000 0.167 CA 1.317 7 residues pruned to eliminate duplicates Z: 16 13.312 1.907 0.231 0.584 0.933 0.333 CA 1.447 30 residues pruned to eliminate duplicates Z: 8 11.076 1.766 0.470 0.824 1.000 0.571 CA 1.218 8 residues pruned to eliminate duplicates Z: 7 7.205 1.874 0.089 0.784 1.000 0.667 CA 1.123 7 residues pruned to eliminate duplicates Z: 15 9.744 1.939 0.147 0.541 0.857 0.286 CA 1.313 15 residues pruned to eliminate duplicates Z: 9 7.810 1.776 0.193 0.646 0.875 0.625 CA 1.300 9 residues pruned to eliminate duplicates Z: 19 9.932 1.725 0.273 0.493 0.889 0.278 CA 1.208 19 residues pruned to eliminate duplicates Z: 12 9.468 1.957 0.247 0.492 0.818 0.364 CA 1.441 12 residues pruned to eliminate duplicates Z: 15 20.581 1.961 0.837 0.769 0.857 0.500 CA 1.404 15 residues pruned to eliminate duplicates Z: 14 19.020 1.847 0.747 0.880 1.000 0.769 CA 1.184 13 residues pruned to eliminate duplicates Z: 13 18.467 1.955 0.571 0.866 1.000 0.667 CA 1.270 13 residues pruned to eliminate duplicates Z: 12 21.392 2.039 0.676 0.884 1.000 0.909 CA 1.364 12 residues pruned to eliminate duplicates Z: 14 15.869 1.951 0.507 0.761 0.923 0.692 CA 1.287 14 residues pruned to eliminate duplicates Z: 13 19.854 1.970 0.754 0.838 0.917 0.667 CA 1.352 13 residues pruned to eliminate duplicates Z: 12 14.899 2.040 0.626 0.766 0.909 0.727 CA 1.177 12 residues pruned to eliminate duplicates Z: 30 17.648 1.877 0.376 0.585 0.862 0.483 CA 1.356 41 residues pruned to eliminate duplicates Z: 12 21.122 1.948 0.755 0.842 1.000 1.000 N 1.388 12 residues pruned to eliminate duplicates Z: 13 19.745 2.009 0.604 0.710 1.000 0.333 CA 1.462 13 residues pruned to eliminate duplicates Z: 12 21.248 2.001 0.624 0.772 1.000 0.455 CA 1.550 12 residues pruned to eliminate duplicates Z: 12 17.269 2.014 0.755 0.704 0.909 0.727 CB 1.346 12 residues pruned to eliminate duplicates Z: 8 5.285 1.612 0.400 0.553 0.714 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 2.271 1.444 0.156 0.304 0.857 0.429 CB 0.747 8 residues pruned to eliminate duplicates Z: 17 4.427 1.452 0.308 0.285 0.750 0.188 CB 0.990 17 residues pruned to eliminate duplicates Z: 16 6.184 1.639 0.331 0.374 0.800 0.267 CB 1.047 26 residues pruned to eliminate duplicates Z: 7 3.994 1.471 0.542 0.393 0.833 0.500 CA 0.966 7 residues pruned to eliminate duplicates Z: 25 10.190 1.816 0.246 0.318 0.875 0.417 CB 1.284 25 residues pruned to eliminate duplicates Z: 8 4.611 1.495 0.407 0.316 0.857 0.571 CB 1.184 8 residues pruned to eliminate duplicates Z: 18 12.953 1.753 0.539 0.410 0.941 0.529 N 1.360 18 residues pruned to eliminate duplicates Z: 10 3.918 1.714 0.082 0.238 0.889 0.667 CB 1.073 10 residues pruned to eliminate duplicates Z: 9 5.651 1.885 0.050 0.298 1.000 0.875 CB 1.265 9 residues pruned to eliminate duplicates Z: 13 8.856 1.829 0.234 0.295 1.000 0.500 CA 1.424 13 residues pruned to eliminate duplicates Z: 20 9.549 1.858 0.553 0.165 0.895 0.211 CB 1.275 20 residues pruned to eliminate duplicates Z: 24 8.731 1.746 0.506 0.219 0.826 0.304 CB 1.165 24 residues pruned to eliminate duplicates Z: 22 9.335 1.769 0.538 0.208 0.857 0.238 CB 1.233 22 residues pruned to eliminate duplicates Z: 16 6.384 1.855 0.382 0.154 0.733 0.600 CB 1.342 16 residues pruned to eliminate duplicates Z: 15 6.907 1.767 0.628 0.210 0.786 0.357 CB 1.150 15 residues pruned to eliminate duplicates Z: 25 9.117 1.696 0.511 0.223 0.833 0.500 CB 1.206 25 residues pruned to eliminate duplicates Z: 8 3.728 2.013 0.155 0.211 0.714 0.286 CB 1.193 8 residues pruned to eliminate duplicates Z: 13 7.893 1.877 0.406 0.500 0.750 0.500 CB 1.151 13 residues pruned to eliminate duplicates Z: 14 10.113 1.817 0.520 0.451 0.846 0.385 CB 1.262 14 residues pruned to eliminate duplicates Z: 18 8.397 1.737 0.314 0.478 0.765 0.412 CB 1.193 18 residues pruned to eliminate duplicates Z: 12 9.673 1.928 0.739 0.572 0.727 0.273 CB 1.115 12 residues pruned to eliminate duplicates Z: 12 12.083 1.848 0.882 0.623 0.818 0.455 CA 1.140 12 residues pruned to eliminate duplicates Z: 13 9.136 1.824 0.363 0.564 0.750 0.250 CA 1.329 13 residues pruned to eliminate duplicates Z: 14 8.862 1.736 0.478 0.539 0.769 0.308 CA 1.199 14 residues pruned to eliminate duplicates Z: 6 2.405 1.639 0.857 0.381 0.400 0.200 CA 1.003 6 residues pruned to eliminate duplicates Z: 14 13.356 1.776 0.818 0.702 0.769 0.154 CB 1.241 14 residues pruned to eliminate duplicates Z: 18 15.813 1.891 0.705 0.537 0.824 0.471 N 1.393 18 residues pruned to eliminate duplicates Z: 26 14.668 1.858 0.372 0.429 0.920 0.640 CA 1.346 26 residues pruned to eliminate duplicates Z: 20 14.301 1.901 0.467 0.374 1.000 0.474 CA 1.345 20 residues pruned to eliminate duplicates Z: 18 11.297 1.923 0.261 0.311 1.000 0.529 CA 1.393 18 residues pruned to eliminate duplicates Z: 15 10.029 1.882 0.397 0.303 0.929 0.571 CA 1.368 15 residues pruned to eliminate duplicates Z: 17 9.096 1.821 0.421 0.365 0.875 0.562 CA 1.161 17 residues pruned to eliminate duplicates Z: 15 10.730 1.920 0.498 0.257 0.929 0.500 CA 1.420 15 residues pruned to eliminate duplicates Z: 23 11.649 1.846 0.481 0.395 0.773 0.500 CA 1.314 23 residues pruned to eliminate duplicates Z: 38 16.342 1.824 0.524 0.345 0.865 0.514 CA 1.322 39 residues pruned to eliminate duplicates Z: 7 3.363 1.504 0.159 0.403 1.000 0.667 CA 0.873 7 residues pruned to eliminate duplicates Z: 43 22.836 1.833 0.650 0.475 0.929 0.500 CA 1.287 40 residues pruned to eliminate duplicates Z: 6 3.938 1.836 0.135 0.285 0.800 0.600 CA 1.346 6 residues pruned to eliminate duplicates Z: 27 18.275 1.888 0.737 0.399 0.962 0.538 CA 1.264 31 residues pruned to eliminate duplicates Z: 6 3.462 1.578 0.400 0.354 0.800 0.400 CA 1.026 6 residues pruned to eliminate duplicates Z: 14 13.233 1.873 0.800 0.350 0.923 0.308 CB 1.388 12 residues pruned to eliminate duplicates Z: 7 5.416 1.567 0.741 0.544 0.833 0.833 CB 0.932 7 residues pruned to eliminate duplicates Z: 13 12.209 1.928 0.627 0.386 1.000 0.500 CB 1.268 13 residues pruned to eliminate duplicates Z: 27 16.563 1.906 0.538 0.450 0.923 0.462 CB 1.263 27 residues pruned to eliminate duplicates Z: 26 17.103 1.974 0.619 0.395 0.960 0.560 CA 1.245 26 residues pruned to eliminate duplicates Z: 29 15.893 1.838 0.588 0.444 0.929 0.607 CA 1.174 29 residues pruned to eliminate duplicates Z: 31 16.569 1.855 0.519 0.412 0.900 0.500 CA 1.309 31 residues pruned to eliminate duplicates Z: 23 16.580 1.863 0.530 0.402 0.955 0.364 CA 1.441 23 residues pruned to eliminate duplicates Z: 19 10.321 1.793 0.400 0.374 0.889 0.444 CA 1.247 19 residues pruned to eliminate duplicates Z: 8 4.980 1.752 0.494 0.195 1.000 0.571 CA 1.035 8 residues pruned to eliminate duplicates Z: 13 7.312 1.688 0.513 0.371 0.750 0.500 CA 1.265 13 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 30 D: 29 E: 40 F: 6 CC for partial structure against native data = 20.71 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.359, Connect. = 0.617 for dens.mod. cycle 1 = 0.300, Contrast = 0.412, Connect. = 0.640 for dens.mod. cycle 2 = 0.300, Contrast = 0.466, Connect. = 0.676 for dens.mod. cycle 3 = 0.300, Contrast = 0.454, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.450, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.445, Connect. = 0.675 for dens.mod. cycle 6 = 0.300, Contrast = 0.444, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.443, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.443, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.442, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1888 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 252 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.171 1.676 0.250 0.327 0.714 0.286 CB 1.274 B: 15 6.669 1.764 0.304 0.288 0.786 0.571 CB 1.251 8 residues pruned to eliminate duplicates C: 10 6.141 1.801 0.252 0.325 0.889 0.556 CB 1.238 D: 17 17.182 1.958 0.518 0.685 0.938 0.750 CB 1.302 E: 15 12.172 1.705 0.641 0.846 1.000 0.643 CA 0.864 F: 8 3.347 1.733 0.006 0.208 0.857 0.714 CB 1.197 8 residues pruned to eliminate duplicates G: 12 19.313 1.937 0.675 0.863 1.000 1.000 CB 1.316 13 residues pruned to eliminate duplicates H: 13 20.927 1.934 0.836 0.887 0.917 0.750 CB 1.338 13 residues pruned to eliminate duplicates I: 7 6.119 1.695 0.402 0.519 0.833 0.833 CB 1.238 J: 13 13.757 1.881 0.324 0.851 1.000 0.833 CA 1.180 13 residues pruned to eliminate duplicates K: 7 3.042 1.575 -0.157 0.529 0.833 0.500 CB 1.091 L: 13 14.624 1.899 0.512 0.844 0.917 0.667 CA 1.193 13 residues pruned to eliminate duplicates M: 7 2.031 1.564 0.178 0.250 0.500 0.333 O 1.201 N: 10 10.548 1.817 0.444 0.803 0.889 0.667 CB 1.157 10 residues pruned to eliminate duplicates O: 7 4.091 1.643 0.113 0.308 0.833 0.333 O 1.358 7 residues pruned to eliminate duplicates P: 11 8.742 1.631 0.535 0.467 0.900 0.500 CA 1.269 Q: 20 9.090 1.877 0.161 0.302 0.842 0.632 CB 1.416 19 residues pruned to eliminate duplicates R: 7 14.445 2.011 0.527 0.825 1.000 0.500 CA 1.450 S: 8 11.820 1.899 0.361 0.727 1.000 0.571 CA 1.409 8 residues pruned to eliminate duplicates T: 8 2.739 1.791 0.112 0.289 0.857 0.714 CB 0.768 8 residues pruned to eliminate duplicates U: 13 12.565 1.789 0.539 0.869 1.000 0.833 CB 0.963 13 residues pruned to eliminate duplicates V: 14 17.591 1.929 0.804 0.503 1.000 0.615 CA 1.397 W: 16 14.694 1.858 0.761 0.780 0.800 0.333 CA 1.132 15 residues pruned to eliminate duplicates X: 13 13.596 1.828 0.367 0.892 1.000 0.917 CA 1.128 13 residues pruned to eliminate duplicates Y: 6 3.364 1.876 -0.050 0.380 0.800 0.400 CB 1.199 Z: 7 3.339 1.664 0.099 0.268 0.833 0.333 N 1.165 6 residues pruned to eliminate duplicates Z: 10 5.007 1.684 0.753 0.265 0.889 0.556 CB 0.831 5 residues pruned to eliminate duplicates Z: 10 11.157 1.805 0.444 0.630 0.889 0.667 CB 1.421 9 residues pruned to eliminate duplicates Z: 22 9.459 1.673 0.363 0.639 0.762 0.476 CB 1.042 22 residues pruned to eliminate duplicates 6 0.831 1.188 0.487 0.299 0.600 0.400 N 0.439 ? Z: 19 16.399 1.851 0.714 0.622 0.889 0.611 CB 1.221 18 residues pruned to eliminate duplicates Z: 6 8.794 1.798 0.377 0.855 1.000 0.800 CA 1.173 6 residues pruned to eliminate duplicates Z: 15 9.498 1.843 0.420 0.317 1.000 0.571 CA 1.187 15 residues pruned to eliminate duplicates Z: 13 16.422 1.813 0.882 0.855 1.000 0.833 CA 1.025 13 residues pruned to eliminate duplicates Z: 6 10.378 1.836 0.648 0.458 1.000 0.800 C 1.600 6 residues pruned to eliminate duplicates Z: 11 5.068 1.709 0.620 0.407 0.900 0.600 CB 0.709 Z: 6 6.981 1.761 0.742 0.651 0.800 0.800 N 1.104 6 residues pruned to eliminate duplicates Z: 10 6.874 1.696 0.131 0.538 1.000 0.667 CB 1.152 10 residues pruned to eliminate duplicates Z: 7 5.211 1.724 0.270 0.582 0.833 0.667 CB 1.078 7 residues pruned to eliminate duplicates Z: 17 16.725 1.796 0.905 0.671 1.000 0.812 CB 1.044 17 residues pruned to eliminate duplicates Z: 11 7.438 1.663 0.701 0.821 0.900 0.600 CB 0.700 11 residues pruned to eliminate duplicates Z: 12 17.521 2.027 0.564 0.875 0.909 0.818 CA 1.333 12 residues pruned to eliminate duplicates Z: 18 10.942 1.747 0.462 0.338 0.882 0.529 CB 1.405 18 residues pruned to eliminate duplicates Z: 7 2.283 1.431 0.289 0.246 0.667 0.333 CB 1.016 Z: 8 4.767 1.560 0.416 0.464 0.857 0.571 CA 0.988 8 residues pruned to eliminate duplicates Z: 11 2.928 1.403 0.170 0.430 0.700 0.500 CB 0.866 Z: 7 5.013 1.642 0.111 0.616 1.000 1.000 CB 1.005 Z: 7 9.433 1.776 0.760 0.793 1.000 1.000 CA 0.953 7 residues pruned to eliminate duplicates Z: 25 10.785 1.841 0.155 0.400 0.875 0.458 CB 1.315 26 residues pruned to eliminate duplicates Z: 26 13.850 1.731 0.555 0.491 0.880 0.360 CA 1.181 14 residues pruned to eliminate duplicates Z: 7 2.918 1.588 0.215 0.314 0.833 0.500 CB 0.910 Z: 6 2.478 1.281 0.278 0.686 1.000 0.600 N 0.571 Z: 24 11.970 1.745 0.559 0.468 0.739 0.435 CA 1.282 24 residues pruned to eliminate duplicates Z: 24 8.004 1.779 0.101 0.374 0.870 0.522 CB 1.121 24 residues pruned to eliminate duplicates Z: 16 10.636 1.744 0.571 0.369 0.933 0.533 CA 1.236 16 residues pruned to eliminate duplicates Z: 6 6.569 1.825 0.321 0.853 1.000 1.000 CA 0.901 6 residues pruned to eliminate duplicates Z: 18 6.255 1.562 0.253 0.435 0.882 0.353 CB 0.940 18 residues pruned to eliminate duplicates Z: 22 21.947 1.950 0.630 0.647 0.905 0.524 CB 1.453 22 residues pruned to eliminate duplicates Z: 10 4.706 1.568 0.299 0.350 0.778 0.222 CB 1.165 10 residues pruned to eliminate duplicates Z: 7 4.836 1.613 0.227 0.447 0.833 0.667 C 1.264 6 residues pruned to eliminate duplicates Z: 6 2.919 1.432 0.056 0.441 0.800 0.400 N 1.146 6 residues pruned to eliminate duplicates Z: 7 3.244 1.475 0.648 0.439 0.667 0.333 N 0.870 Z: 7 2.796 1.391 -0.056 0.508 0.833 0.667 C 1.035 Z: 13 15.095 1.847 0.465 0.853 1.000 0.917 CA 1.190 13 residues pruned to eliminate duplicates Z: 7 3.792 1.569 0.001 0.642 0.833 0.833 N 1.035 7 residues pruned to eliminate duplicates Z: 8 10.785 1.687 0.533 0.779 1.000 0.429 N 1.233 8 residues pruned to eliminate duplicates Z: 17 7.847 1.798 0.248 0.368 0.875 0.562 CA 1.151 13 residues pruned to eliminate duplicates Z: 9 8.226 1.565 0.590 0.586 1.000 0.750 N 1.077 11 residues pruned to eliminate duplicates Z: 7 7.740 1.613 0.558 0.646 1.000 0.333 CB 1.097 7 residues pruned to eliminate duplicates Z: 19 13.426 1.929 0.459 0.426 1.000 0.667 CA 1.215 25 residues pruned to eliminate duplicates Z: 6 4.439 1.657 0.621 0.582 0.800 0.600 CB 0.854 6 residues pruned to eliminate duplicates Z: 7 2.238 1.131 0.696 0.306 1.000 0.500 CA 0.591 Z: 10 4.942 1.685 0.143 0.623 1.000 0.556 CB 0.762 Z: 6 6.807 1.766 0.151 0.735 1.000 0.800 CA 1.212 6 residues pruned to eliminate duplicates Z: 7 5.169 1.468 0.815 0.587 0.833 0.333 N 0.874 Z: 7 5.330 1.800 0.135 0.278 1.000 0.333 CB 1.368 7 residues pruned to eliminate duplicates Z: 13 5.875 1.526 0.326 0.429 0.750 0.333 CB 1.203 13 residues pruned to eliminate duplicates Z: 10 6.886 1.608 0.273 0.816 0.889 0.667 CA 0.959 10 residues pruned to eliminate duplicates Z: 16 13.337 1.849 0.542 0.357 1.000 0.600 CA 1.409 16 residues pruned to eliminate duplicates Z: 13 5.016 1.470 0.320 0.392 0.750 0.333 CA 1.116 7 residues pruned to eliminate duplicates Z: 7 5.535 1.661 0.169 0.748 1.000 0.667 CA 0.933 7 residues pruned to eliminate duplicates Z: 16 10.886 1.785 0.446 0.823 0.800 0.467 CB 1.029 16 residues pruned to eliminate duplicates Z: 10 4.429 1.606 0.334 0.513 0.778 0.444 CB 0.874 10 residues pruned to eliminate duplicates Z: 7 2.361 1.491 0.149 0.283 0.833 0.500 CB 0.862 5 residues pruned to eliminate duplicates Z: 25 14.234 1.714 0.646 0.499 0.917 0.417 CA 1.125 25 residues pruned to eliminate duplicates Z: 10 7.811 1.692 0.337 0.488 0.889 0.667 CA 1.310 10 residues pruned to eliminate duplicates Z: 34 14.730 1.802 0.514 0.453 0.879 0.485 CA 1.122 34 residues pruned to eliminate duplicates 6 1.954 1.246 0.026 0.618 0.800 0.600 CB 0.764 ? Z: 8 5.789 1.538 0.574 0.544 0.857 0.714 CA 1.010 7 residues pruned to eliminate duplicates Z: 8 4.795 1.622 0.260 0.588 0.714 0.571 CB 1.141 6 residues pruned to eliminate duplicates Z: 11 4.122 1.614 0.348 0.258 0.800 0.500 CB 0.988 11 residues pruned to eliminate duplicates Z: 8 2.386 1.357 -0.050 0.324 1.000 0.429 N 0.849 Z: 7 4.210 1.550 0.027 0.585 0.833 0.833 O 1.195 Using tripeptides from previous cycle as seeds Z: 7 3.578 1.584 0.272 0.336 0.667 0.333 CA 1.300 7 residues pruned to eliminate duplicates Z: 7 8.110 1.830 0.723 0.526 0.833 0.333 CA 1.228 7 residues pruned to eliminate duplicates Z: 13 5.328 1.651 0.530 0.236 0.667 0.500 CA 1.241 13 residues pruned to eliminate duplicates Z: 9 7.697 1.685 0.653 0.351 0.875 0.375 CA 1.312 9 residues pruned to eliminate duplicates Z: 8 5.352 1.612 0.358 0.338 0.857 0.429 N 1.286 5 residues pruned to eliminate duplicates Z: 7 6.956 1.930 0.119 0.729 0.833 0.500 CA 1.284 7 residues pruned to eliminate duplicates Z: 30 20.960 1.931 0.486 0.612 0.862 0.517 CA 1.415 29 residues pruned to eliminate duplicates Z: 8 5.365 1.808 -0.043 0.698 0.857 0.571 CA 1.142 8 residues pruned to eliminate duplicates Z: 30 19.588 1.972 0.424 0.639 0.793 0.517 CA 1.435 31 residues pruned to eliminate duplicates Z: 6 3.653 2.095 -0.158 0.446 0.800 0.600 CA 1.223 6 residues pruned to eliminate duplicates Z: 21 10.724 1.924 0.018 0.585 0.800 0.400 CA 1.410 21 residues pruned to eliminate duplicates Z: 20 13.062 1.888 0.470 0.464 0.895 0.368 CB 1.252 20 residues pruned to eliminate duplicates Z: 15 7.090 1.836 0.124 0.357 0.857 0.429 CB 1.249 15 residues pruned to eliminate duplicates Z: 14 9.814 1.922 0.247 0.471 0.846 0.538 CA 1.382 14 residues pruned to eliminate duplicates Z: 25 19.897 1.972 0.491 0.603 0.875 0.542 CB 1.431 25 residues pruned to eliminate duplicates Z: 21 11.031 1.833 0.281 0.460 0.850 0.300 CA 1.288 21 residues pruned to eliminate duplicates Z: 11 4.983 1.668 0.222 0.373 0.700 0.100 CB 1.265 11 residues pruned to eliminate duplicates Z: 26 20.359 1.968 0.415 0.573 0.920 0.480 CA 1.482 26 residues pruned to eliminate duplicates Z: 27 17.377 1.949 0.465 0.546 0.846 0.385 CA 1.348 27 residues pruned to eliminate duplicates Z: 25 18.701 1.959 0.565 0.589 0.875 0.458 CA 1.307 25 residues pruned to eliminate duplicates Z: 26 18.224 1.940 0.478 0.613 0.840 0.480 CA 1.360 26 residues pruned to eliminate duplicates Z: 27 17.727 1.957 0.560 0.559 0.846 0.462 CA 1.270 26 residues pruned to eliminate duplicates Z: 13 17.806 1.888 0.583 0.855 1.000 0.583 CB 1.269 13 residues pruned to eliminate duplicates Z: 13 15.572 1.940 0.654 0.732 0.917 0.750 CA 1.240 13 residues pruned to eliminate duplicates Z: 17 17.144 1.955 0.648 0.633 0.875 0.875 CA 1.341 27 residues pruned to eliminate duplicates Z: 25 17.253 1.900 0.552 0.524 0.875 0.500 CA 1.333 25 residues pruned to eliminate duplicates Z: 15 20.598 1.976 0.697 0.743 1.000 0.857 CB 1.321 17 residues pruned to eliminate duplicates Z: 13 17.072 1.879 0.519 0.831 1.000 0.667 CA 1.297 13 residues pruned to eliminate duplicates Z: 16 9.626 1.775 0.430 0.564 0.867 0.600 CB 1.062 16 residues pruned to eliminate duplicates Z: 12 20.564 2.038 0.727 0.786 1.000 0.727 CA 1.369 12 residues pruned to eliminate duplicates Z: 14 13.201 1.854 0.716 0.729 0.846 0.692 CA 1.107 14 residues pruned to eliminate duplicates Z: 9 6.774 1.896 0.054 0.429 1.000 0.500 CB 1.289 9 residues pruned to eliminate duplicates Z: 27 11.960 1.884 0.283 0.337 0.846 0.462 CB 1.370 23 residues pruned to eliminate duplicates Z: 6 6.825 1.689 0.758 0.489 0.800 0.200 CB 1.299 6 residues pruned to eliminate duplicates Z: 13 8.204 1.749 0.323 0.381 0.917 0.250 CB 1.268 11 residues pruned to eliminate duplicates Z: 6 2.408 1.520 0.191 0.353 0.600 0.400 CB 1.162 6 residues pruned to eliminate duplicates Z: 15 8.132 1.831 0.180 0.324 0.857 0.286 CB 1.425 15 residues pruned to eliminate duplicates Z: 10 7.982 1.662 0.411 0.473 0.889 0.333 CB 1.312 10 residues pruned to eliminate duplicates Z: 18 12.004 1.814 0.372 0.428 0.941 0.588 CB 1.339 17 residues pruned to eliminate duplicates Z: 7 5.223 1.915 -0.018 0.540 1.000 0.667 CB 1.090 9 residues pruned to eliminate duplicates Z: 7 4.049 1.629 0.207 0.453 0.833 0.333 CB 1.059 Z: 6 3.815 1.716 0.041 0.382 0.800 0.800 N 1.354 5 residues pruned to eliminate duplicates Z: 9 10.922 1.757 0.557 0.847 1.000 0.750 CA 1.048 9 residues pruned to eliminate duplicates Z: 14 7.842 1.740 0.271 0.563 0.846 0.615 CB 1.093 14 residues pruned to eliminate duplicates Z: 13 5.661 1.745 0.314 0.516 0.833 0.417 CB 0.842 13 residues pruned to eliminate duplicates Z: 12 10.483 1.814 0.555 0.611 0.818 0.182 CA 1.233 12 residues pruned to eliminate duplicates Z: 11 8.098 1.689 0.537 0.655 0.700 0.200 CB 1.220 11 residues pruned to eliminate duplicates Z: 10 6.417 1.812 0.908 0.640 0.556 0.222 CB 0.977 10 residues pruned to eliminate duplicates Z: 28 13.119 1.814 0.396 0.494 0.852 0.444 CA 1.178 28 residues pruned to eliminate duplicates Z: 8 4.527 1.754 0.791 0.284 0.571 0.286 CA 1.216 8 residues pruned to eliminate duplicates Z: 11 8.564 1.838 0.785 0.567 0.800 0.500 CA 0.967 11 residues pruned to eliminate duplicates Z: 28 13.545 1.747 0.412 0.554 0.926 0.519 CA 1.083 28 residues pruned to eliminate duplicates Z: 22 14.237 1.785 0.576 0.625 0.810 0.429 CA 1.212 22 residues pruned to eliminate duplicates Z: 27 16.800 1.885 0.491 0.559 0.962 0.654 CA 1.151 27 residues pruned to eliminate duplicates Z: 27 14.234 1.836 0.350 0.494 0.885 0.462 CB 1.280 27 residues pruned to eliminate duplicates Z: 20 12.767 1.842 0.615 0.473 0.842 0.579 CA 1.202 20 residues pruned to eliminate duplicates Z: 39 20.397 1.891 0.561 0.503 0.921 0.447 CA 1.213 39 residues pruned to eliminate duplicates Z: 28 18.000 1.800 0.766 0.557 0.926 0.519 CA 1.114 28 residues pruned to eliminate duplicates Z: 23 11.233 1.759 0.512 0.446 0.818 0.545 CA 1.163 23 residues pruned to eliminate duplicates Z: 9 5.527 1.792 0.455 0.439 0.875 0.625 CA 0.912 9 residues pruned to eliminate duplicates Z: 37 20.502 1.858 0.619 0.483 0.972 0.583 CA 1.188 37 residues pruned to eliminate duplicates Z: 15 8.859 1.846 0.424 0.453 1.000 0.714 CA 0.945 15 residues pruned to eliminate duplicates Z: 41 17.469 1.782 0.655 0.372 0.900 0.475 CA 1.192 39 residues pruned to eliminate duplicates Z: 6 3.824 1.735 0.397 0.273 1.000 0.600 CA 0.913 6 residues pruned to eliminate duplicates Z: 30 19.222 1.927 0.597 0.463 1.000 0.724 CA 1.204 32 residues pruned to eliminate duplicates Z: 6 3.291 1.588 0.021 0.334 1.000 0.800 CA 1.089 6 residues pruned to eliminate duplicates Z: 41 23.121 1.879 0.545 0.522 0.950 0.500 CA 1.297 40 residues pruned to eliminate duplicates Z: 6 2.973 1.551 0.383 0.376 1.000 0.600 CA 0.707 6 residues pruned to eliminate duplicates Z: 34 17.647 1.853 0.619 0.448 0.879 0.545 CA 1.230 34 residues pruned to eliminate duplicates Z: 31 21.973 1.910 0.706 0.438 1.000 0.600 CA 1.312 31 residues pruned to eliminate duplicates Z: 20 14.318 1.875 0.621 0.288 1.000 0.474 CB 1.372 21 residues pruned to eliminate duplicates Z: 7 2.169 1.370 1.086 0.169 1.000 0.333 CA 0.463 7 residues pruned to eliminate duplicates Z: 25 15.358 1.878 0.637 0.415 0.917 0.542 CA 1.215 25 residues pruned to eliminate duplicates Z: 31 20.398 1.889 0.622 0.424 1.000 0.567 CA 1.315 30 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 29 D: 28 E: 41 CC for partial structure against native data = 19.67 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.362, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.418, Connect. = 0.642 for dens.mod. cycle 2 = 0.300, Contrast = 0.468, Connect. = 0.678 for dens.mod. cycle 3 = 0.300, Contrast = 0.457, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.452, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.448, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.447, Connect. = 0.679 for dens.mod. cycle 7 = 0.300, Contrast = 0.446, Connect. = 0.681 for dens.mod. cycle 8 = 0.300, Contrast = 0.446, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.446, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1853 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 236 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 12.382 1.954 0.335 0.400 0.783 0.391 CB 1.406 B: 8 4.318 1.889 0.410 0.284 0.571 0.429 CB 1.367 6 residues pruned to eliminate duplicates C: 10 6.864 1.815 0.257 0.367 0.778 0.667 CB 1.488 D: 24 17.425 1.907 0.511 0.596 0.826 0.391 CB 1.392 E: 7 4.697 1.873 0.197 0.362 0.667 0.333 C 1.489 6 residues pruned to eliminate duplicates F: 24 11.114 1.862 0.432 0.247 0.783 0.391 CB 1.486 24 residues pruned to eliminate duplicates G: 16 11.527 1.701 0.520 0.784 0.867 0.600 CA 1.035 H: 16 9.320 1.839 0.351 0.369 0.800 0.400 N 1.394 16 residues pruned to eliminate duplicates I: 11 14.386 2.004 0.383 0.811 1.000 0.600 CA 1.252 12 residues pruned to eliminate duplicates J: 13 9.015 1.621 0.334 0.717 0.917 0.667 CB 1.080 12 residues pruned to eliminate duplicates K: 20 12.031 1.760 0.445 0.330 1.000 0.526 CB 1.308 L: 7 6.506 1.588 0.595 0.619 1.000 0.667 CA 0.937 M: 8 6.389 1.984 -0.050 0.445 0.857 0.714 CA 1.581 8 residues pruned to eliminate duplicates N: 12 14.353 1.933 0.316 0.863 1.000 1.000 CA 1.248 12 residues pruned to eliminate duplicates O: 9 2.990 1.624 0.221 0.348 0.625 0.500 CA 1.006 P: 14 6.680 1.856 0.304 0.291 0.692 0.462 CB 1.399 14 residues pruned to eliminate duplicates Q: 8 5.835 1.991 -0.115 0.327 1.000 0.571 CA 1.514 8 residues pruned to eliminate duplicates R: 13 16.769 1.908 0.484 0.889 0.917 0.750 CA 1.344 13 residues pruned to eliminate duplicates S: 11 19.921 2.051 0.690 0.885 1.000 0.700 CA 1.312 11 residues pruned to eliminate duplicates T: 8 4.353 1.776 0.089 0.499 0.714 0.571 CB 1.192 U: 15 13.613 1.873 0.653 0.453 0.929 0.571 CA 1.328 19 residues pruned to eliminate duplicates V: 12 14.753 1.979 0.281 0.866 1.000 0.727 CA 1.285 12 residues pruned to eliminate duplicates W: 7 10.768 1.882 0.699 0.686 0.833 0.667 CB 1.392 7 residues pruned to eliminate duplicates X: 11 15.802 1.939 0.415 0.860 1.000 0.600 CA 1.339 10 residues pruned to eliminate duplicates Y: 11 13.298 1.990 0.195 0.824 1.000 0.700 CA 1.336 11 residues pruned to eliminate duplicates Z: 7 7.953 1.802 0.288 0.862 0.833 0.833 CA 1.232 2 residues pruned to eliminate duplicates Z: 6 5.196 1.686 0.752 0.536 0.600 0.400 CA 1.266 Z: 6 3.470 1.289 0.867 0.291 0.800 0.400 N 1.019 Z: 7 5.739 1.850 0.167 0.830 0.833 0.500 CA 0.979 7 residues pruned to eliminate duplicates Z: 14 14.422 1.857 0.446 0.822 1.000 0.615 CB 1.127 16 residues pruned to eliminate duplicates Z: 6 4.449 1.827 0.107 0.310 0.800 0.600 CA 1.517 Z: 8 4.307 1.649 0.195 0.392 0.857 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 9 3.381 1.480 0.461 0.335 0.750 0.250 CB 0.883 10 residues pruned to eliminate duplicates Z: 13 6.781 1.718 0.634 0.316 0.917 0.250 CB 0.933 Z: 13 12.950 1.627 0.740 0.881 1.000 0.667 CB 0.957 11 residues pruned to eliminate duplicates Z: 11 3.264 1.360 0.561 0.309 0.700 0.300 CA 0.859 Z: 20 12.196 1.899 0.462 0.358 0.947 0.421 CA 1.240 21 residues pruned to eliminate duplicates Z: 6 6.359 1.908 0.139 0.878 1.000 0.800 CA 0.950 6 residues pruned to eliminate duplicates Z: 12 10.568 1.782 0.471 0.811 0.909 0.727 CA 1.019 12 residues pruned to eliminate duplicates Z: 6 3.134 1.626 0.172 0.421 0.800 0.400 CB 0.998 6 residues pruned to eliminate duplicates Z: 9 5.695 1.616 0.378 0.298 0.875 0.750 N 1.296 9 residues pruned to eliminate duplicates Z: 10 4.859 1.628 0.267 0.511 0.778 0.333 CB 0.999 9 residues pruned to eliminate duplicates Z: 6 3.017 1.566 0.374 0.479 0.600 0.600 N 1.067 Z: 16 13.131 1.722 0.549 0.836 0.867 0.400 CA 1.098 16 residues pruned to eliminate duplicates Z: 12 7.255 1.467 0.583 0.623 0.909 0.545 CB 0.922 Z: 7 6.853 1.854 0.258 0.665 1.000 0.833 CA 1.030 7 residues pruned to eliminate duplicates Z: 7 3.253 1.514 0.212 0.440 0.667 0.500 N 1.154 Z: 6 2.507 1.187 0.922 0.461 0.800 0.200 CA 0.639 Z: 33 21.754 1.874 0.567 0.592 0.969 0.500 CA 1.239 42 residues pruned to eliminate duplicates Z: 9 3.456 1.570 -0.020 0.442 0.875 0.500 CB 0.964 6 residues pruned to eliminate duplicates 6 1.011 1.441 0.424 0.153 0.600 0.400 CB 0.562 ? Z: 10 8.754 1.601 0.604 0.834 0.889 0.889 CB 0.958 10 residues pruned to eliminate duplicates Z: 12 6.287 1.672 0.265 0.367 0.909 0.455 CB 1.138 16 residues pruned to eliminate duplicates Z: 8 4.651 1.587 -0.179 0.549 1.000 0.714 N 1.286 8 residues pruned to eliminate duplicates Z: 9 4.588 1.534 0.141 0.329 0.875 0.500 CB 1.278 9 residues pruned to eliminate duplicates Z: 8 6.510 1.630 0.022 0.805 1.000 0.714 CA 1.131 6 residues pruned to eliminate duplicates Z: 15 7.233 1.946 0.066 0.311 0.786 0.286 CB 1.464 15 residues pruned to eliminate duplicates Z: 8 4.177 1.415 0.044 0.499 1.000 0.857 N 1.071 8 residues pruned to eliminate duplicates Z: 12 2.539 1.304 0.335 0.348 0.818 0.455 CB 0.633 6 residues pruned to eliminate duplicates Z: 7 3.861 1.836 0.255 0.232 0.667 0.500 N 1.402 7 residues pruned to eliminate duplicates 6 1.895 1.120 0.595 0.539 0.800 0.400 CB 0.571 ? 7 1.269 1.339 0.278 0.281 0.667 0.500 CB 0.582 ? Z: 7 2.733 1.345 0.378 0.442 0.833 0.333 CB 0.767 Z: 10 3.666 1.455 0.393 0.338 0.778 0.556 CB 0.925 Z: 15 13.253 1.832 0.418 0.656 0.929 0.786 CB 1.270 15 residues pruned to eliminate duplicates Z: 10 4.852 1.705 0.054 0.417 0.889 0.444 N 1.104 10 residues pruned to eliminate duplicates Z: 11 7.196 1.784 0.357 0.458 0.700 0.300 CB 1.402 11 residues pruned to eliminate duplicates Z: 6 2.584 1.380 0.493 0.300 0.600 0.400 CB 1.169 Z: 10 4.478 1.543 0.161 0.330 0.889 0.444 N 1.128 10 residues pruned to eliminate duplicates Z: 11 7.772 1.814 0.478 0.584 0.900 0.600 CB 0.939 11 residues pruned to eliminate duplicates Z: 12 10.175 1.860 0.406 0.863 1.000 0.636 CA 0.860 12 residues pruned to eliminate duplicates 6 1.626 1.531 0.032 0.723 1.000 0.800 CB 0.376 ? 7 1.585 1.506 0.197 0.314 0.667 0.500 CB 0.661 ? Z: 8 2.794 1.388 0.470 0.203 0.714 0.714 CB 1.031 Z: 10 6.004 1.462 0.340 0.764 0.889 0.556 CB 0.909 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 8.671 1.691 0.287 0.337 0.923 0.308 CA 1.429 14 residues pruned to eliminate duplicates Z: 14 6.529 1.653 0.328 0.318 0.769 0.308 N 1.311 14 residues pruned to eliminate duplicates Z: 16 6.064 1.492 0.489 0.426 0.733 0.400 CA 1.038 16 residues pruned to eliminate duplicates 7 1.951 1.451 0.727 0.186 0.667 0.167 CB 0.695 ? Z: 6 4.959 1.847 0.030 0.751 1.000 0.400 CA 0.932 6 residues pruned to eliminate duplicates Z: 30 20.931 1.915 0.548 0.636 0.828 0.552 CA 1.395 30 residues pruned to eliminate duplicates Z: 29 20.194 1.940 0.541 0.653 0.821 0.429 CA 1.348 29 residues pruned to eliminate duplicates Z: 13 7.230 1.910 0.302 0.506 0.750 0.500 CA 1.113 13 residues pruned to eliminate duplicates Z: 12 7.157 1.893 0.395 0.468 0.727 0.545 CA 1.161 12 residues pruned to eliminate duplicates Z: 7 4.722 1.832 0.636 0.649 1.000 0.667 CA 0.560 7 residues pruned to eliminate duplicates Z: 8 4.723 1.831 0.292 0.408 0.714 0.143 CA 1.163 8 residues pruned to eliminate duplicates Z: 25 11.918 1.888 0.421 0.554 0.667 0.250 CB 1.290 25 residues pruned to eliminate duplicates Z: 26 14.959 1.825 0.443 0.537 0.840 0.400 CA 1.305 25 residues pruned to eliminate duplicates Z: 16 16.687 1.790 0.630 0.684 0.933 0.533 CA 1.336 18 residues pruned to eliminate duplicates Z: 15 16.884 1.804 0.742 0.742 0.929 0.500 CA 1.245 14 residues pruned to eliminate duplicates Z: 14 14.550 1.863 0.462 0.832 0.923 0.538 CA 1.205 14 residues pruned to eliminate duplicates Z: 26 16.233 1.915 0.491 0.556 0.880 0.560 CA 1.224 26 residues pruned to eliminate duplicates Z: 28 15.035 1.917 0.338 0.526 0.852 0.481 CB 1.290 28 residues pruned to eliminate duplicates Z: 27 18.256 1.894 0.506 0.572 0.885 0.385 CA 1.324 27 residues pruned to eliminate duplicates Z: 19 12.308 1.826 0.402 0.633 0.889 0.556 CB 1.125 19 residues pruned to eliminate duplicates Z: 12 12.558 1.930 0.794 0.729 0.909 0.636 CA 0.979 12 residues pruned to eliminate duplicates Z: 27 15.209 1.886 0.410 0.561 0.923 0.385 CA 1.144 27 residues pruned to eliminate duplicates Z: 30 15.033 1.855 0.486 0.578 0.828 0.345 CA 1.135 30 residues pruned to eliminate duplicates Z: 16 11.643 1.788 0.474 0.623 1.000 0.600 CA 1.016 28 residues pruned to eliminate duplicates Z: 27 17.493 1.944 0.499 0.582 0.808 0.500 CA 1.347 27 residues pruned to eliminate duplicates Z: 11 9.058 1.854 0.511 0.389 1.000 0.500 CB 1.150 17 residues pruned to eliminate duplicates Z: 8 9.054 1.674 0.818 0.542 0.857 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 9 7.860 1.864 0.714 0.403 0.750 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 21 7.597 1.797 0.373 0.229 0.800 0.300 CB 1.181 21 residues pruned to eliminate duplicates Z: 14 8.457 1.870 0.511 0.350 0.923 0.385 CB 1.058 14 residues pruned to eliminate duplicates Z: 12 9.094 1.881 0.497 0.423 0.818 0.364 CB 1.289 14 residues pruned to eliminate duplicates Z: 6 6.691 1.657 0.162 0.645 1.000 0.400 N 1.356 13 residues pruned to eliminate duplicates Z: 18 9.325 1.865 0.329 0.370 0.765 0.471 CB 1.372 18 residues pruned to eliminate duplicates Z: 18 11.537 1.958 0.463 0.278 0.824 0.412 CB 1.525 18 residues pruned to eliminate duplicates Z: 6 5.926 1.730 0.787 0.314 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 20 10.133 1.812 0.301 0.354 0.895 0.632 CB 1.290 20 residues pruned to eliminate duplicates Z: 19 9.485 1.873 0.476 0.311 0.722 0.444 CB 1.380 19 residues pruned to eliminate duplicates Z: 18 9.569 1.949 0.189 0.259 0.824 0.412 CB 1.603 18 residues pruned to eliminate duplicates Z: 26 10.006 1.954 0.296 0.311 0.680 0.400 CB 1.433 26 residues pruned to eliminate duplicates Z: 17 7.934 1.888 0.208 0.365 0.750 0.375 CB 1.341 17 residues pruned to eliminate duplicates Z: 9 6.679 1.845 0.205 0.360 0.875 0.625 CB 1.412 9 residues pruned to eliminate duplicates Z: 16 11.456 1.912 0.281 0.447 0.867 0.400 N 1.471 16 residues pruned to eliminate duplicates Z: 14 10.510 1.684 0.428 0.800 0.923 0.769 CB 1.010 14 residues pruned to eliminate duplicates Z: 10 9.185 1.733 0.424 0.794 0.889 0.778 CA 1.079 10 residues pruned to eliminate duplicates Z: 7 4.111 1.716 0.158 0.555 0.667 0.500 C 1.200 7 residues pruned to eliminate duplicates Z: 12 6.410 1.695 0.244 0.575 0.818 0.636 CB 1.042 12 residues pruned to eliminate duplicates Z: 9 9.841 1.815 0.749 0.661 0.875 0.500 CA 1.079 9 residues pruned to eliminate duplicates Z: 14 8.598 1.614 0.769 0.646 0.615 0.154 CB 1.185 14 residues pruned to eliminate duplicates Z: 17 8.199 1.715 0.429 0.506 0.688 0.188 CB 1.209 17 residues pruned to eliminate duplicates Z: 16 11.532 1.689 0.510 0.699 0.867 0.400 CA 1.124 16 residues pruned to eliminate duplicates Z: 14 7.259 1.782 0.260 0.569 0.769 0.308 CA 1.091 14 residues pruned to eliminate duplicates Z: 21 11.465 1.764 0.560 0.529 0.900 0.550 CA 1.006 21 residues pruned to eliminate duplicates Z: 34 18.576 1.886 0.585 0.449 0.970 0.545 CA 1.176 34 residues pruned to eliminate duplicates Z: 19 10.611 1.894 0.638 0.536 0.889 0.722 CA 0.876 19 residues pruned to eliminate duplicates Z: 24 15.948 1.912 0.598 0.490 0.957 0.609 CA 1.150 24 residues pruned to eliminate duplicates Z: 35 16.734 1.887 0.439 0.417 0.941 0.471 CA 1.224 35 residues pruned to eliminate duplicates Z: 19 10.019 1.866 0.600 0.516 0.889 0.444 CA 0.876 19 residues pruned to eliminate duplicates Z: 18 13.727 1.888 0.747 0.517 0.941 0.647 CA 1.055 18 residues pruned to eliminate duplicates Z: 29 14.265 1.797 0.450 0.552 0.893 0.429 CA 1.102 29 residues pruned to eliminate duplicates Z: 26 19.747 1.888 0.605 0.617 1.000 0.600 CA 1.167 26 residues pruned to eliminate duplicates Z: 7 4.789 1.816 0.178 0.329 1.000 0.833 CA 1.102 7 residues pruned to eliminate duplicates Z: 21 14.270 1.952 0.406 0.379 1.000 0.500 CA 1.322 21 residues pruned to eliminate duplicates Z: 19 12.082 1.894 0.497 0.316 0.944 0.500 CA 1.303 19 residues pruned to eliminate duplicates Z: 42 19.724 1.855 0.452 0.516 0.927 0.439 CA 1.214 42 residues pruned to eliminate duplicates 6 1.827 1.461 0.457 0.179 0.800 0.400 CA 0.707 ? Z: 6 4.298 1.625 0.071 0.592 1.000 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 30 18.083 1.911 0.523 0.466 0.931 0.552 CA 1.283 30 residues pruned to eliminate duplicates Z: 7 3.143 1.554 0.453 0.363 0.500 0.167 C 1.316 118 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 31 D: 26 E: 42 CC for partial structure against native data = 18.82 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.359, Connect. = 0.612 for dens.mod. cycle 1 = 0.300, Contrast = 0.414, Connect. = 0.638 for dens.mod. cycle 2 = 0.300, Contrast = 0.467, Connect. = 0.675 for dens.mod. cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.451, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.447, Connect. = 0.675 for dens.mod. cycle 6 = 0.300, Contrast = 0.447, Connect. = 0.677 for dens.mod. cycle 7 = 0.300, Contrast = 0.447, Connect. = 0.680 for dens.mod. cycle 8 = 0.300, Contrast = 0.447, Connect. = 0.681 for dens.mod. cycle 9 = 0.300, Contrast = 0.448, Connect. = 0.683 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1871 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 235 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 8.821 1.967 0.466 0.387 0.750 0.667 CB 1.327 B: 17 7.840 1.785 0.252 0.311 0.875 0.500 CB 1.236 13 residues pruned to eliminate duplicates C: 10 4.871 1.766 0.123 0.264 0.889 0.333 CB 1.205 D: 8 5.492 1.932 0.421 0.271 0.857 0.429 CA 1.144 E: 8 5.597 1.829 0.254 0.435 0.857 0.429 N 1.151 F: 9 6.622 1.800 0.336 0.409 0.875 0.625 CA 1.224 9 residues pruned to eliminate duplicates G: 17 11.139 1.833 0.342 0.465 0.875 0.500 CB 1.341 17 residues pruned to eliminate duplicates H: 12 20.261 1.955 0.819 0.901 1.000 1.000 CA 1.226 I: 17 9.082 1.798 0.309 0.461 0.812 0.562 CB 1.236 17 residues pruned to eliminate duplicates J: 9 6.274 1.815 0.251 0.546 0.875 0.500 CB 1.068 K: 6 2.312 1.570 0.382 0.296 0.600 0.400 N 0.997 L: 10 6.799 1.801 0.216 0.816 0.889 0.778 CA 0.885 M: 12 13.448 2.028 0.320 0.866 0.909 0.727 CA 1.220 12 residues pruned to eliminate duplicates N: 6 3.842 1.679 0.780 0.279 0.800 0.400 CB 0.922 6 residues pruned to eliminate duplicates O: 14 17.991 1.774 0.777 0.833 0.923 0.846 CA 1.286 14 residues pruned to eliminate duplicates P: 6 7.488 1.636 0.636 0.733 0.800 0.600 N 1.269 6 residues pruned to eliminate duplicates Q: 6 2.877 1.845 0.289 0.433 0.800 0.400 CB 0.724 6 residues pruned to eliminate duplicates R: 20 14.444 1.611 0.704 0.497 1.000 0.526 CA 1.210 S: 13 15.947 1.923 0.576 0.865 0.917 0.667 CA 1.214 13 residues pruned to eliminate duplicates T: 11 15.886 1.998 0.467 0.883 1.000 0.700 CA 1.239 11 residues pruned to eliminate duplicates U: 16 12.200 1.935 0.409 0.376 1.000 0.467 CA 1.319 16 residues pruned to eliminate duplicates V: 7 3.767 1.780 0.165 0.246 0.667 0.333 CB 1.491 7 residues pruned to eliminate duplicates W: 8 3.590 1.516 0.504 0.411 0.714 0.429 CB 0.915 X: 9 11.237 2.018 0.232 0.888 1.000 0.875 CA 1.151 9 residues pruned to eliminate duplicates Y: 6 3.763 1.726 -0.191 0.400 1.000 0.600 CB 1.339 Z: 6 2.514 1.482 0.263 0.428 0.600 0.600 N 1.079 Z: 15 19.417 1.795 0.705 0.839 1.000 0.286 CB 1.267 9 residues pruned to eliminate duplicates Z: 26 19.580 1.825 0.765 0.619 0.960 0.520 CA 1.132 16 residues pruned to eliminate duplicates Z: 7 3.862 1.750 0.100 0.448 0.833 0.500 CA 1.037 Z: 9 2.894 1.436 0.140 0.251 0.750 0.250 CA 1.109 Z: 18 9.895 1.866 0.488 0.329 0.765 0.353 CB 1.364 17 residues pruned to eliminate duplicates Z: 7 5.405 1.751 0.496 0.484 0.833 0.667 CB 1.027 6 residues pruned to eliminate duplicates Z: 7 5.020 1.236 0.733 0.755 1.000 0.667 C 0.762 Z: 7 2.468 1.675 0.077 0.261 0.667 0.333 CA 1.100 Z: 24 17.110 1.898 0.538 0.644 0.783 0.522 CA 1.365 20 residues pruned to eliminate duplicates Z: 9 4.131 1.619 -0.097 0.472 0.875 0.750 CB 1.175 Z: 21 15.248 1.842 0.565 0.665 0.900 0.500 CA 1.128 21 residues pruned to eliminate duplicates Z: 9 8.097 1.808 0.413 0.784 0.875 0.375 CA 0.997 9 residues pruned to eliminate duplicates Z: 8 5.836 1.658 0.431 0.321 0.857 0.571 CB 1.321 8 residues pruned to eliminate duplicates Z: 6 3.835 1.579 0.219 0.524 0.800 0.600 CA 1.087 Z: 14 12.172 1.906 0.304 0.476 0.923 0.385 CA 1.508 14 residues pruned to eliminate duplicates Z: 6 4.028 1.564 0.286 0.423 0.800 0.600 CB 1.213 Z: 13 15.054 1.931 0.470 0.899 0.917 0.833 CA 1.193 13 residues pruned to eliminate duplicates Z: 6 3.271 1.497 -0.020 0.484 0.800 0.600 CA 1.267 6 residues pruned to eliminate duplicates Z: 8 4.718 1.241 0.640 0.513 0.857 0.571 N 1.009 Z: 10 9.633 1.710 0.732 0.800 0.889 0.889 CA 0.938 10 residues pruned to eliminate duplicates Z: 9 11.519 2.009 0.218 0.892 1.000 0.875 CA 1.196 9 residues pruned to eliminate duplicates 6 1.634 1.225 0.394 0.642 0.600 0.600 N 0.624 ? Z: 6 3.070 1.468 0.403 0.264 0.800 0.600 CB 1.091 Z: 6 5.893 1.693 0.169 0.790 1.000 0.600 CA 1.033 Z: 6 2.379 1.652 0.323 0.453 0.800 0.600 CB 0.639 4 residues pruned to eliminate duplicates Z: 8 4.764 1.916 0.387 0.249 0.571 0.429 N 1.583 8 residues pruned to eliminate duplicates Z: 11 11.235 1.944 0.350 0.840 0.900 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 6 3.773 1.154 0.520 0.760 1.000 0.800 C 0.763 Z: 6 4.980 1.581 0.586 0.632 1.000 0.800 CA 0.785 7 residues pruned to eliminate duplicates Z: 7 2.721 1.510 0.204 0.506 0.667 0.500 CB 0.911 Z: 6 3.097 1.350 0.127 0.428 1.000 0.600 C 0.981 6 residues pruned to eliminate duplicates Z: 7 2.497 1.773 -0.275 0.409 0.833 0.500 CB 1.047 Z: 6 5.737 1.832 0.757 0.544 0.800 0.600 N 0.955 Z: 16 9.193 1.806 0.124 0.457 0.933 0.533 N 1.309 16 residues pruned to eliminate duplicates 6 1.154 1.314 -0.029 0.296 0.800 0.600 C 0.635 ? Z: 13 17.879 1.771 0.809 0.851 1.000 0.500 CB 1.193 13 residues pruned to eliminate duplicates Z: 8 3.752 1.472 0.190 0.710 0.714 0.429 CB 0.938 8 residues pruned to eliminate duplicates Z: 17 3.666 1.408 0.539 0.291 0.750 0.375 CB 0.713 9 residues pruned to eliminate duplicates Z: 17 16.147 1.781 0.599 0.843 0.938 0.688 CA 1.126 17 residues pruned to eliminate duplicates Z: 6 3.479 1.841 -0.027 0.255 1.000 0.800 CA 1.151 7 1.722 1.243 0.311 0.250 0.833 0.333 CB 0.691 ? Z: 26 16.497 1.917 0.389 0.601 0.840 0.440 CA 1.339 27 residues pruned to eliminate duplicates Z: 7 2.039 1.464 -0.037 0.480 0.833 0.833 CB 0.723 Z: 6 4.203 1.405 0.781 0.471 0.800 0.600 CA 0.967 Z: 11 8.644 1.827 0.454 0.672 0.800 0.600 CB 1.098 11 residues pruned to eliminate duplicates Z: 6 2.298 1.568 0.009 0.365 0.800 0.400 CB 0.938 6 residues pruned to eliminate duplicates 6 1.587 1.229 0.468 0.289 0.800 0.400 CA 0.623 ? Z: 8 2.759 1.369 0.203 0.445 0.857 0.429 N 0.782 Z: 10 3.832 1.515 0.387 0.396 0.667 0.444 CB 1.018 10 residues pruned to eliminate duplicates Z: 14 10.909 1.754 0.538 0.470 0.846 0.615 CB 1.367 14 residues pruned to eliminate duplicates Z: 8 2.304 1.368 0.360 0.207 0.857 0.286 CB 0.772 Z: 7 2.680 1.391 -0.092 0.495 1.000 0.500 CA 0.870 7 residues pruned to eliminate duplicates 6 0.520 1.081 0.139 0.482 0.800 0.400 N 0.241 ? Z: 6 3.528 1.219 0.662 0.427 0.800 0.600 N 1.051 Z: 6 4.818 1.569 0.698 0.641 0.800 0.800 N 0.886 Using tripeptides from previous cycle as seeds Z: 6 2.609 1.505 -0.334 0.720 1.000 0.400 CB 0.955 3 residues pruned to eliminate duplicates Z: 11 4.786 1.604 -0.241 0.793 1.000 0.400 CA 0.962 11 residues pruned to eliminate duplicates Z: 6 6.066 1.864 -0.023 0.881 1.000 1.000 CA 1.078 6 residues pruned to eliminate duplicates Z: 13 9.055 1.888 0.270 0.554 0.917 0.667 CA 1.129 13 residues pruned to eliminate duplicates Z: 13 8.103 1.904 0.223 0.570 0.833 0.583 CA 1.127 13 residues pruned to eliminate duplicates Z: 25 11.679 1.850 0.295 0.550 0.708 0.417 CA 1.339 25 residues pruned to eliminate duplicates Z: 26 16.510 1.903 0.523 0.565 0.760 0.480 CA 1.407 26 residues pruned to eliminate duplicates Z: 24 19.326 1.934 0.603 0.634 0.826 0.435 CB 1.387 24 residues pruned to eliminate duplicates Z: 13 9.845 1.919 0.449 0.408 0.750 0.250 CA 1.501 13 residues pruned to eliminate duplicates Z: 24 22.288 1.984 0.515 0.650 0.913 0.478 CA 1.473 31 residues pruned to eliminate duplicates Z: 16 13.523 1.881 0.460 0.735 0.733 0.667 CA 1.403 16 residues pruned to eliminate duplicates Z: 18 10.196 1.937 0.335 0.504 0.706 0.294 CB 1.350 18 residues pruned to eliminate duplicates Z: 25 16.574 1.960 0.463 0.581 0.792 0.458 CA 1.378 25 residues pruned to eliminate duplicates Z: 18 19.514 1.960 0.728 0.647 0.824 0.471 CA 1.479 18 residues pruned to eliminate duplicates Z: 18 16.712 1.932 0.645 0.655 0.824 0.471 CB 1.341 18 residues pruned to eliminate duplicates Z: 17 16.207 1.923 0.695 0.677 0.812 0.562 CB 1.299 18 residues pruned to eliminate duplicates Z: 12 17.725 1.944 0.605 0.856 1.000 0.636 CB 1.263 11 residues pruned to eliminate duplicates Z: 12 15.001 1.942 0.523 0.860 0.909 0.636 CA 1.237 12 residues pruned to eliminate duplicates Z: 24 17.915 1.976 0.477 0.626 0.826 0.522 CA 1.376 24 residues pruned to eliminate duplicates Z: 16 14.550 1.986 0.476 0.682 0.800 0.467 CA 1.355 16 residues pruned to eliminate duplicates Z: 26 14.882 1.925 0.389 0.603 0.800 0.440 CA 1.262 26 residues pruned to eliminate duplicates Z: 23 20.829 1.981 0.559 0.645 0.864 0.500 CA 1.454 23 residues pruned to eliminate duplicates Z: 14 9.953 1.912 0.496 0.368 0.846 0.308 CB 1.314 14 residues pruned to eliminate duplicates Z: 9 6.855 1.891 0.474 0.513 0.750 0.500 CB 1.145 9 residues pruned to eliminate duplicates Z: 13 9.309 1.860 0.540 0.381 0.917 0.333 CB 1.162 13 residues pruned to eliminate duplicates Z: 10 6.404 1.713 0.407 0.566 0.889 0.333 CB 0.935 15 residues pruned to eliminate duplicates Z: 8 7.271 1.566 0.284 0.562 1.000 0.571 N 1.286 8 residues pruned to eliminate duplicates Z: 20 9.106 1.833 0.510 0.274 0.842 0.211 CB 1.158 20 residues pruned to eliminate duplicates Z: 11 8.534 1.978 0.633 0.348 0.900 0.400 CB 1.095 11 residues pruned to eliminate duplicates Z: 18 8.123 1.809 0.618 0.218 0.765 0.294 CB 1.226 18 residues pruned to eliminate duplicates Z: 13 5.154 1.864 0.286 0.353 0.667 0.333 CB 1.092 13 residues pruned to eliminate duplicates Z: 7 2.869 1.427 0.427 0.504 1.000 0.833 O 0.573 7 residues pruned to eliminate duplicates Z: 19 11.266 1.817 0.434 0.360 0.833 0.556 CB 1.422 19 residues pruned to eliminate duplicates Z: 13 10.641 2.028 0.445 0.431 0.750 0.583 CB 1.501 13 residues pruned to eliminate duplicates Z: 14 13.419 1.981 0.412 0.501 0.923 0.538 CB 1.440 14 residues pruned to eliminate duplicates Z: 27 14.586 1.915 0.402 0.378 0.846 0.385 CB 1.434 28 residues pruned to eliminate duplicates Z: 6 7.962 1.949 0.348 0.486 1.000 1.000 N 1.376 Z: 8 7.858 1.818 0.252 0.523 1.000 0.571 CB 1.275 6 residues pruned to eliminate duplicates Z: 6 6.101 1.716 0.352 0.701 1.000 0.600 CB 0.979 6 residues pruned to eliminate duplicates Z: 14 10.287 1.811 0.273 0.819 1.000 0.692 CB 0.938 14 residues pruned to eliminate duplicates Z: 13 9.780 1.807 0.253 0.715 1.000 0.417 CB 1.026 13 residues pruned to eliminate duplicates Z: 12 8.972 1.900 0.205 0.633 0.909 0.364 CB 1.147 12 residues pruned to eliminate duplicates Z: 14 14.298 1.807 0.588 0.842 1.000 0.538 CA 1.030 14 residues pruned to eliminate duplicates Z: 14 14.787 1.910 0.600 0.654 1.000 0.385 CB 1.162 14 residues pruned to eliminate duplicates Z: 16 10.480 1.786 0.404 0.560 0.933 0.267 CB 1.091 15 residues pruned to eliminate duplicates Z: 11 10.888 1.706 0.574 0.792 0.900 0.300 CB 1.102 11 residues pruned to eliminate duplicates Z: 15 12.029 1.820 0.656 0.833 0.786 0.500 CA 1.019 15 residues pruned to eliminate duplicates Z: 29 16.582 1.808 0.599 0.520 0.893 0.500 CA 1.191 28 residues pruned to eliminate duplicates Z: 13 14.424 1.802 0.874 0.818 0.917 0.333 CB 1.021 13 residues pruned to eliminate duplicates Z: 42 20.718 1.861 0.630 0.471 0.951 0.488 CA 1.155 48 residues pruned to eliminate duplicates Z: 17 14.341 1.766 0.745 0.793 1.000 0.562 CA 0.900 17 residues pruned to eliminate duplicates Z: 29 15.607 1.814 0.460 0.563 0.964 0.500 CA 1.087 29 residues pruned to eliminate duplicates Z: 28 15.411 1.835 0.494 0.579 0.926 0.593 CA 1.083 28 residues pruned to eliminate duplicates Z: 27 17.147 1.873 0.493 0.577 0.962 0.577 CA 1.161 27 residues pruned to eliminate duplicates Z: 24 16.086 1.860 0.595 0.576 0.913 0.435 CA 1.151 24 residues pruned to eliminate duplicates Z: 22 14.082 1.854 0.539 0.544 0.952 0.333 CA 1.083 22 residues pruned to eliminate duplicates Z: 42 22.118 1.866 0.504 0.526 1.000 0.488 CA 1.200 42 residues pruned to eliminate duplicates Z: 6 3.133 1.768 -0.112 0.310 1.000 0.600 CA 1.103 6 residues pruned to eliminate duplicates Z: 37 20.651 1.848 0.659 0.459 0.972 0.528 CA 1.204 37 residues pruned to eliminate duplicates Z: 7 6.667 1.530 0.571 0.462 1.000 0.500 N 1.176 7 residues pruned to eliminate duplicates Z: 27 17.967 1.903 0.691 0.395 0.923 0.615 CA 1.325 28 residues pruned to eliminate duplicates Z: 9 7.855 1.700 0.580 0.400 0.875 0.500 CA 1.314 9 residues pruned to eliminate duplicates Z: 43 23.867 1.883 0.596 0.527 0.929 0.619 CB 1.285 42 residues pruned to eliminate duplicates Z: 6 2.845 1.729 0.331 0.335 1.000 0.800 CA 0.662 Z: 6 6.063 1.740 0.938 0.446 1.000 1.000 CA 0.849 12 residues pruned to eliminate duplicates Z: 41 21.451 1.903 0.495 0.535 0.975 0.550 CA 1.181 41 residues pruned to eliminate duplicates Z: 45 21.975 1.838 0.434 0.517 1.000 0.455 CA 1.236 44 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 25 D: 27 E: 43 CC for partial structure against native data = 18.76 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.365, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.418, Connect. = 0.640 for dens.mod. cycle 2 = 0.300, Contrast = 0.468, Connect. = 0.674 for dens.mod. cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.450, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.446, Connect. = 0.673 for dens.mod. cycle 6 = 0.300, Contrast = 0.446, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.446, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.446, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.447, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1838 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 229 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.033 1.892 0.180 0.423 0.750 0.500 CB 0.922 B: 11 4.657 1.910 0.149 0.189 0.700 0.400 CB 1.392 C: 8 6.398 1.864 0.326 0.331 1.000 0.429 CA 1.177 D: 10 3.537 1.897 0.301 0.270 0.556 0.333 CB 1.116 10 residues pruned to eliminate duplicates E: 18 11.362 1.897 0.494 0.428 0.824 0.529 CB 1.272 9 residues pruned to eliminate duplicates F: 13 19.011 1.914 0.932 0.866 0.917 0.583 CB 1.185 G: 7 4.962 1.637 0.258 0.307 1.000 0.500 CA 1.219 7 residues pruned to eliminate duplicates H: 13 16.281 1.922 0.307 0.887 1.000 0.667 CA 1.349 12 residues pruned to eliminate duplicates I: 12 19.850 1.972 0.702 0.893 1.000 0.909 CA 1.280 12 residues pruned to eliminate duplicates J: 14 20.134 1.837 0.795 0.894 0.923 0.692 CA 1.316 14 residues pruned to eliminate duplicates K: 22 14.382 1.821 0.555 0.424 0.952 0.524 CA 1.259 L: 8 9.074 1.797 0.496 0.657 0.857 0.714 CB 1.286 M: 10 6.049 1.832 0.157 0.578 1.000 0.778 CA 0.882 7 residues pruned to eliminate duplicates N: 14 5.781 1.740 0.452 0.347 0.769 0.308 CB 0.974 11 residues pruned to eliminate duplicates O: 7 4.854 1.621 0.530 0.384 0.833 0.667 CB 1.085 P: 13 16.802 1.993 0.424 0.895 0.917 0.750 CA 1.337 13 residues pruned to eliminate duplicates Q: 7 4.629 1.965 0.113 0.331 0.667 0.667 N 1.559 7 residues pruned to eliminate duplicates R: 6 2.856 1.586 0.203 0.288 0.800 0.400 N 1.062 S: 15 10.972 1.725 0.345 0.894 1.000 1.000 CA 0.906 T: 6 4.521 1.781 0.378 0.500 0.800 0.800 CB 1.030 U: 8 5.282 1.429 0.237 0.479 1.000 0.571 CB 1.154 V: 7 3.780 1.469 0.594 0.442 0.667 0.500 CB 1.049 W: 7 4.039 1.617 0.494 0.253 0.833 0.500 C 1.088 X: 8 4.374 1.595 0.231 0.401 0.857 0.429 CA 1.090 Y: 12 8.157 1.785 0.147 0.854 1.000 1.000 CA 0.887 12 residues pruned to eliminate duplicates Z: 14 7.572 1.657 0.350 0.449 0.923 0.538 CB 1.071 Z: 14 14.631 1.883 0.397 0.810 0.923 0.615 CA 1.277 14 residues pruned to eliminate duplicates Z: 6 5.769 1.686 0.335 0.875 1.000 0.800 CA 0.833 6 residues pruned to eliminate duplicates Z: 17 5.514 1.653 0.465 0.380 0.688 0.375 CB 0.941 17 residues pruned to eliminate duplicates Z: 18 10.500 1.862 0.383 0.368 0.882 0.529 CB 1.291 19 residues pruned to eliminate duplicates Z: 19 12.111 1.884 0.466 0.324 1.000 0.667 CB 1.254 19 residues pruned to eliminate duplicates Z: 11 4.225 1.572 0.153 0.475 0.800 0.600 CB 0.945 11 residues pruned to eliminate duplicates Z: 6 7.440 1.772 0.858 0.570 0.800 0.800 N 1.181 13 residues pruned to eliminate duplicates Z: 7 2.247 1.527 0.383 0.385 0.667 0.333 N 0.736 Z: 17 9.991 1.671 0.545 0.435 0.938 0.500 CB 1.105 17 residues pruned to eliminate duplicates Z: 6 3.938 1.883 0.321 0.289 0.600 0.400 CA 1.496 6 residues pruned to eliminate duplicates Z: 8 2.520 1.331 0.448 0.274 0.714 0.429 O 0.893 Z: 6 6.235 1.741 0.416 0.635 0.800 0.400 CB 1.246 6 residues pruned to eliminate duplicates Z: 8 6.042 2.010 0.068 0.317 0.857 0.714 CB 1.519 8 residues pruned to eliminate duplicates 7 1.936 1.279 0.093 0.247 0.833 0.333 CB 0.908 ? 6 1.685 1.355 0.313 0.418 0.600 0.400 CB 0.769 ? Z: 9 3.215 1.460 0.115 0.359 0.875 0.375 CB 0.929 Z: 15 4.513 1.500 0.083 0.374 0.857 0.571 CA 0.991 Z: 11 20.101 2.067 0.661 0.883 1.000 0.700 CA 1.339 12 residues pruned to eliminate duplicates Z: 9 7.674 1.715 0.478 0.497 0.750 0.500 N 1.431 9 residues pruned to eliminate duplicates Z: 7 6.654 1.582 0.699 0.534 0.833 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 6 2.787 1.363 0.468 0.320 0.800 0.400 N 0.949 Z: 19 9.422 1.686 0.436 0.427 0.944 0.444 CB 1.048 14 residues pruned to eliminate duplicates Z: 6 2.323 1.335 0.584 0.299 0.600 0.400 CA 1.024 Z: 12 19.647 1.995 0.761 0.897 1.000 1.000 CA 1.207 11 residues pruned to eliminate duplicates Z: 14 7.499 1.676 0.332 0.515 0.846 0.538 CA 1.085 11 residues pruned to eliminate duplicates Z: 8 3.396 1.533 0.442 0.289 0.857 0.429 CB 0.858 8 residues pruned to eliminate duplicates Z: 12 16.558 2.019 0.599 0.882 0.909 0.818 CA 1.231 12 residues pruned to eliminate duplicates Z: 6 3.273 1.300 0.582 0.299 1.000 0.600 CB 0.890 Z: 13 2.670 1.203 0.408 0.149 0.833 0.667 CB 0.841 Z: 6 5.429 1.578 0.427 0.645 0.800 0.800 O 1.176 6 residues pruned to eliminate duplicates Z: 7 2.903 1.319 0.484 0.550 0.500 0.333 CA 1.152 7 residues pruned to eliminate duplicates Z: 7 4.778 1.953 0.356 0.324 0.833 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 6 5.362 1.269 0.516 0.840 1.000 0.800 C 0.930 Z: 7 5.524 1.265 1.082 0.758 1.000 0.333 CA 0.681 Z: 10 8.535 1.700 0.588 0.554 1.000 0.778 CB 1.000 6 residues pruned to eliminate duplicates Z: 9 10.182 1.624 0.904 0.817 1.000 0.875 CA 0.884 8 residues pruned to eliminate duplicates Z: 12 8.428 1.854 0.374 0.523 0.727 0.455 CA 1.340 9 residues pruned to eliminate duplicates 6 1.518 1.256 0.208 0.413 0.600 0.400 C 0.816 ? Z: 21 7.937 1.757 0.335 0.410 0.650 0.250 N 1.279 22 residues pruned to eliminate duplicates Z: 6 3.560 1.311 0.757 0.593 0.800 0.400 CB 0.790 Using tripeptides from previous cycle as seeds Z: 16 4.040 1.563 0.390 0.238 0.733 0.333 CB 0.886 13 residues pruned to eliminate duplicates 6 1.654 1.390 0.354 0.304 1.000 0.600 CB 0.489 ? Z: 6 2.752 1.359 0.380 0.292 1.000 0.400 N 0.828 6 residues pruned to eliminate duplicates Z: 8 3.536 1.704 0.224 0.415 0.714 0.429 CA 0.980 8 residues pruned to eliminate duplicates Z: 9 8.259 1.681 0.641 0.527 0.875 0.625 CA 1.178 9 residues pruned to eliminate duplicates Z: 9 8.662 1.627 0.552 0.521 1.000 0.500 N 1.188 9 residues pruned to eliminate duplicates Z: 25 20.714 2.002 0.451 0.663 0.875 0.417 CA 1.431 30 residues pruned to eliminate duplicates Z: 6 4.244 1.806 0.057 0.463 1.000 0.600 CA 1.032 6 residues pruned to eliminate duplicates Z: 15 10.074 1.916 0.217 0.452 0.857 0.286 N 1.414 15 residues pruned to eliminate duplicates Z: 15 7.346 1.921 0.075 0.429 0.714 0.286 CA 1.433 15 residues pruned to eliminate duplicates Z: 25 21.456 1.996 0.661 0.621 0.792 0.500 CA 1.488 25 residues pruned to eliminate duplicates Z: 8 3.215 1.337 0.129 0.489 1.000 0.571 N 0.814 8 residues pruned to eliminate duplicates Z: 26 22.780 1.957 0.521 0.636 0.920 0.360 CA 1.465 25 residues pruned to eliminate duplicates Z: 17 14.986 1.876 0.525 0.692 0.812 0.500 N 1.351 17 residues pruned to eliminate duplicates Z: 20 16.004 1.836 0.691 0.624 0.737 0.316 CA 1.428 20 residues pruned to eliminate duplicates Z: 28 18.430 1.852 0.555 0.638 0.815 0.370 CA 1.328 28 residues pruned to eliminate duplicates Z: 25 20.388 1.934 0.533 0.603 0.875 0.375 CA 1.455 25 residues pruned to eliminate duplicates Z: 14 15.598 1.833 0.637 0.655 0.923 0.615 CA 1.352 14 residues pruned to eliminate duplicates Z: 29 15.264 1.895 0.432 0.588 0.786 0.464 CA 1.243 29 residues pruned to eliminate duplicates Z: 18 17.825 1.984 0.592 0.673 0.824 0.529 CA 1.417 18 residues pruned to eliminate duplicates Z: 12 16.620 1.936 0.600 0.783 1.000 0.636 CB 1.260 12 residues pruned to eliminate duplicates Z: 28 20.237 1.857 0.759 0.547 0.852 0.481 CB 1.336 28 residues pruned to eliminate duplicates Z: 16 17.762 1.957 0.699 0.752 0.933 0.667 CA 1.180 16 residues pruned to eliminate duplicates Z: 26 24.035 1.995 0.519 0.680 0.920 0.520 CA 1.461 26 residues pruned to eliminate duplicates Z: 12 20.799 2.060 0.684 0.905 1.000 0.727 CA 1.287 12 residues pruned to eliminate duplicates Z: 23 19.412 1.976 0.687 0.616 0.818 0.409 CA 1.360 23 residues pruned to eliminate duplicates Z: 8 6.827 1.879 0.364 0.438 0.714 0.143 CB 1.502 8 residues pruned to eliminate duplicates Z: 20 8.742 1.785 0.563 0.248 0.789 0.368 CB 1.218 20 residues pruned to eliminate duplicates Z: 10 9.265 1.528 0.640 0.634 0.889 0.222 O 1.224 10 residues pruned to eliminate duplicates Z: 14 8.300 1.815 0.554 0.300 0.846 0.308 CB 1.206 14 residues pruned to eliminate duplicates Z: 10 6.200 1.898 0.269 0.459 0.778 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 27 9.353 1.823 0.292 0.355 0.769 0.462 CB 1.184 27 residues pruned to eliminate duplicates Z: 14 5.570 1.837 0.280 0.316 0.692 0.231 CB 1.163 14 residues pruned to eliminate duplicates Z: 25 13.717 1.961 0.358 0.368 0.833 0.417 CB 1.453 25 residues pruned to eliminate duplicates Z: 9 4.821 1.772 0.036 0.374 0.750 0.375 N 1.416 9 residues pruned to eliminate duplicates Z: 9 6.079 1.817 0.097 0.342 0.875 0.250 N 1.463 9 residues pruned to eliminate duplicates Z: 18 10.985 1.942 0.276 0.372 0.824 0.353 N 1.496 18 residues pruned to eliminate duplicates Z: 16 11.552 1.938 0.258 0.429 0.867 0.467 N 1.519 18 residues pruned to eliminate duplicates 6 1.325 1.594 0.304 0.216 0.400 0.200 CB 0.995 ? Z: 6 9.713 1.762 1.094 0.395 1.000 0.600 CB 1.315 6 residues pruned to eliminate duplicates Z: 18 8.299 1.879 0.220 0.291 0.765 0.412 N 1.452 18 residues pruned to eliminate duplicates Z: 18 10.796 1.987 0.306 0.390 0.765 0.353 CB 1.482 18 residues pruned to eliminate duplicates Z: 15 14.155 2.002 0.526 0.442 0.857 0.500 CB 1.534 15 residues pruned to eliminate duplicates Z: 21 12.425 1.813 0.447 0.317 0.900 0.450 N 1.440 21 residues pruned to eliminate duplicates Z: 28 11.602 1.911 0.448 0.346 0.741 0.370 CB 1.288 27 residues pruned to eliminate duplicates Z: 8 7.703 1.924 0.158 0.492 1.000 0.571 CB 1.318 8 residues pruned to eliminate duplicates Z: 28 11.111 1.908 0.305 0.374 0.778 0.333 CB 1.263 28 residues pruned to eliminate duplicates Z: 11 6.148 1.887 0.020 0.402 0.900 0.700 CB 1.245 11 residues pruned to eliminate duplicates Z: 10 7.840 1.955 0.153 0.449 0.889 0.667 CB 1.374 10 residues pruned to eliminate duplicates Z: 6 2.958 1.918 -0.234 0.471 0.800 0.400 CB 1.158 6 residues pruned to eliminate duplicates Z: 15 10.102 1.801 0.242 0.604 0.929 0.500 CB 1.178 17 residues pruned to eliminate duplicates Z: 16 13.767 1.763 0.511 0.878 1.000 0.533 CA 0.968 16 residues pruned to eliminate duplicates Z: 13 9.831 1.861 0.317 0.705 0.917 0.583 CB 1.048 13 residues pruned to eliminate duplicates Z: 30 13.923 1.765 0.395 0.497 0.897 0.586 CB 1.174 30 residues pruned to eliminate duplicates Z: 14 9.931 1.846 0.292 0.634 1.000 0.385 CB 1.019 14 residues pruned to eliminate duplicates Z: 13 8.172 1.789 0.320 0.676 0.917 0.333 CB 0.927 13 residues pruned to eliminate duplicates Z: 19 11.617 1.810 0.418 0.646 0.944 0.500 CA 0.986 20 residues pruned to eliminate duplicates Z: 10 5.148 1.572 0.451 0.686 0.556 0.222 N 1.141 10 residues pruned to eliminate duplicates Z: 13 8.443 1.781 0.546 0.521 0.833 0.333 CA 1.040 13 residues pruned to eliminate duplicates Z: 11 6.926 1.764 0.403 0.333 0.900 0.200 CB 1.180 11 residues pruned to eliminate duplicates Z: 44 22.018 1.842 0.484 0.572 0.953 0.465 CA 1.201 47 residues pruned to eliminate duplicates Z: 17 11.688 1.707 0.757 0.797 0.938 0.500 CA 0.801 17 residues pruned to eliminate duplicates Z: 17 10.730 1.787 0.678 0.514 0.938 0.562 CA 0.941 17 residues pruned to eliminate duplicates Z: 25 13.323 1.798 0.420 0.641 0.875 0.500 CA 1.066 25 residues pruned to eliminate duplicates Z: 40 17.263 1.818 0.478 0.500 0.923 0.436 CB 1.115 40 residues pruned to eliminate duplicates Z: 14 5.990 1.663 0.521 0.577 0.923 0.462 CA 0.661 14 residues pruned to eliminate duplicates Z: 12 6.707 1.729 0.278 0.511 1.000 0.727 CA 0.905 12 residues pruned to eliminate duplicates Z: 40 15.438 1.794 0.485 0.420 0.897 0.513 CB 1.124 40 residues pruned to eliminate duplicates Z: 17 10.084 1.738 0.541 0.573 0.938 0.688 CA 0.935 17 residues pruned to eliminate duplicates Z: 11 6.792 1.762 0.371 0.548 0.800 0.600 N 1.060 11 residues pruned to eliminate duplicates Z: 12 5.961 1.755 0.270 0.509 0.909 0.545 CB 0.878 12 residues pruned to eliminate duplicates Z: 29 14.701 1.802 0.479 0.599 0.893 0.571 CB 1.062 29 residues pruned to eliminate duplicates Z: 28 14.668 1.825 0.420 0.426 0.963 0.519 CB 1.221 28 residues pruned to eliminate duplicates Z: 26 13.430 1.802 0.466 0.366 0.920 0.440 CA 1.278 26 residues pruned to eliminate duplicates Z: 30 14.659 1.792 0.513 0.397 0.931 0.448 CB 1.202 30 residues pruned to eliminate duplicates Z: 19 14.010 1.920 0.482 0.385 1.000 0.444 CB 1.311 19 residues pruned to eliminate duplicates Z: 19 8.659 1.787 0.482 0.351 0.833 0.611 CB 1.087 19 residues pruned to eliminate duplicates Z: 25 13.782 1.816 0.473 0.420 1.000 0.583 CB 1.142 25 residues pruned to eliminate duplicates Z: 22 11.543 1.875 0.332 0.396 0.952 0.524 CA 1.182 22 residues pruned to eliminate duplicates Z: 26 10.814 1.818 0.204 0.429 0.920 0.520 CB 1.156 26 residues pruned to eliminate duplicates Z: 21 11.378 1.832 0.513 0.318 1.000 0.450 CB 1.122 19 residues pruned to eliminate duplicates Z: 6 2.552 1.651 0.238 0.246 0.800 0.400 CA 0.935 6 residues pruned to eliminate duplicates Z: 22 13.476 1.851 0.460 0.380 0.952 0.333 CA 1.299 25 residues pruned to eliminate duplicates Z: 6 5.613 1.712 0.307 0.322 1.000 0.400 N 1.365 6 residues pruned to eliminate duplicates Z: 20 14.253 1.921 0.387 0.394 1.000 0.421 CB 1.373 20 residues pruned to eliminate duplicates Z: 34 17.491 1.847 0.554 0.479 0.970 0.545 CA 1.118 34 residues pruned to eliminate duplicates Z: 16 13.282 1.910 0.686 0.429 0.933 0.533 CB 1.229 16 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 26 D: 28 E: 47 CC for partial structure against native data = 20.22 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.370, Connect. = 0.615 for dens.mod. cycle 1 = 0.300, Contrast = 0.420, Connect. = 0.640 for dens.mod. cycle 2 = 0.300, Contrast = 0.471, Connect. = 0.673 for dens.mod. cycle 3 = 0.300, Contrast = 0.458, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.452, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.449, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.447, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.447, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.447, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.447, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1857 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 234 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 11.547 1.949 0.282 0.423 0.833 0.333 CB 1.416 B: 6 4.947 1.936 0.227 0.524 0.800 0.600 CB 1.137 6 residues pruned to eliminate duplicates C: 10 7.713 1.735 -0.026 0.796 1.000 0.667 CA 1.174 D: 12 5.629 1.608 0.147 0.358 1.000 0.545 CA 1.073 E: 13 19.386 1.907 0.680 0.905 1.000 0.750 CA 1.243 F: 13 12.870 1.973 0.230 0.886 0.833 0.750 CA 1.326 13 residues pruned to eliminate duplicates G: 6 6.359 1.608 0.690 0.741 0.800 0.800 CA 1.054 H: 14 10.572 1.969 0.339 0.397 0.846 0.462 N 1.466 14 residues pruned to eliminate duplicates I: 17 10.523 1.945 0.368 0.358 0.812 0.375 CB 1.419 17 residues pruned to eliminate duplicates J: 28 18.188 1.943 0.419 0.595 0.852 0.556 CB 1.361 25 residues pruned to eliminate duplicates K: 9 6.586 1.594 0.484 0.568 0.875 0.500 CB 1.053 L: 6 2.642 1.323 0.662 0.278 0.600 0.400 N 1.152 M: 6 2.782 1.457 -0.114 0.610 1.000 0.400 CB 0.867 N: 9 5.835 1.766 0.248 0.413 0.750 0.500 CA 1.368 9 residues pruned to eliminate duplicates O: 19 6.373 1.812 0.234 0.302 0.778 0.500 CB 1.077 19 residues pruned to eliminate duplicates P: 8 5.711 1.678 0.112 0.538 1.000 0.429 CB 1.115 Q: 9 6.623 1.981 0.273 0.381 0.875 0.500 CA 1.204 9 residues pruned to eliminate duplicates R: 6 5.958 1.943 0.037 0.393 1.000 0.400 CB 1.481 4 residues pruned to eliminate duplicates S: 13 9.175 1.943 0.480 0.534 0.750 0.583 CB 1.188 13 residues pruned to eliminate duplicates T: 11 11.100 1.778 0.535 0.568 1.000 0.400 CB 1.205 9 residues pruned to eliminate duplicates U: 6 3.905 1.348 0.331 0.404 1.000 0.200 N 1.077 V: 20 12.826 1.678 0.699 0.469 1.000 0.474 CB 1.066 W: 8 5.156 1.739 0.193 0.491 1.000 0.429 CB 0.948 X: 12 21.683 1.955 0.843 0.888 1.000 0.545 CB 1.308 13 residues pruned to eliminate duplicates Y: 12 13.200 1.971 0.095 0.906 1.000 0.909 CA 1.311 12 residues pruned to eliminate duplicates Z: 9 5.507 1.922 0.455 0.319 0.500 0.375 CA 1.700 9 residues pruned to eliminate duplicates Z: 18 11.324 1.777 0.470 0.465 0.882 0.471 CB 1.234 10 residues pruned to eliminate duplicates Z: 11 10.522 1.901 0.291 0.889 1.000 0.900 CA 0.976 11 residues pruned to eliminate duplicates Z: 17 12.158 1.895 0.298 0.453 0.875 0.500 N 1.482 17 residues pruned to eliminate duplicates Z: 6 3.111 1.765 0.356 0.405 0.600 0.400 CB 1.071 Z: 12 9.291 1.685 0.323 0.835 0.909 0.727 CB 1.035 9 residues pruned to eliminate duplicates Z: 13 16.604 1.863 0.588 0.907 1.000 0.667 CB 1.152 13 residues pruned to eliminate duplicates Z: 9 5.870 1.704 0.489 0.418 0.750 0.375 CA 1.188 9 residues pruned to eliminate duplicates Z: 11 11.964 1.890 0.180 0.881 1.000 0.700 CA 1.229 11 residues pruned to eliminate duplicates Z: 6 3.558 1.613 0.386 0.293 0.800 0.600 CB 1.121 6 residues pruned to eliminate duplicates Z: 7 5.185 1.413 0.191 0.711 0.833 0.500 N 1.246 7 residues pruned to eliminate duplicates Z: 7 2.015 1.521 0.529 0.377 0.667 0.500 CB 0.605 Z: 14 13.352 1.533 0.740 0.495 1.000 0.615 CB 1.394 14 residues pruned to eliminate duplicates Z: 6 3.370 1.411 0.413 0.329 0.800 0.400 N 1.140 Z: 6 3.618 1.384 0.405 0.391 1.000 0.400 N 0.934 Z: 20 6.631 1.690 0.271 0.280 0.789 0.368 N 1.149 20 residues pruned to eliminate duplicates Z: 7 2.904 1.461 0.086 0.416 0.833 0.500 CB 0.979 Z: 6 2.528 1.382 0.278 0.369 1.000 0.600 N 0.736 10 1.977 1.445 0.066 0.283 0.778 0.222 CB 0.702 ? Z: 9 2.830 1.146 0.565 0.285 0.875 0.500 C 0.813 Z: 6 3.435 1.409 0.379 0.563 0.800 0.400 CA 0.929 Z: 26 11.493 1.695 0.519 0.378 0.840 0.400 CA 1.211 29 residues pruned to eliminate duplicates Z: 6 4.714 1.333 0.855 0.504 0.800 0.400 O 1.061 Z: 14 9.953 1.649 0.750 0.494 0.846 0.615 N 1.137 5 residues pruned to eliminate duplicates Z: 6 2.868 1.369 0.377 0.411 1.000 0.600 N 0.747 Z: 6 2.952 1.449 0.579 0.283 0.800 0.400 CB 0.922 Z: 19 9.298 1.764 0.456 0.281 0.889 0.333 CA 1.228 19 residues pruned to eliminate duplicates Z: 6 3.830 1.638 0.227 0.441 1.000 0.600 CB 0.906 7 residues pruned to eliminate duplicates Z: 6 5.509 1.737 0.011 0.615 1.000 0.800 CA 1.259 6 residues pruned to eliminate duplicates 6 1.234 1.274 0.208 0.297 0.800 0.600 N 0.562 ? Z: 6 5.422 1.572 1.095 0.590 0.800 0.600 CB 0.845 Z: 11 8.874 1.605 0.298 0.816 0.900 0.400 CB 1.138 10 residues pruned to eliminate duplicates 7 1.687 1.237 0.043 0.303 0.833 0.333 CA 0.797 ? Z: 11 10.374 1.644 0.676 0.592 0.900 0.800 CB 1.211 11 residues pruned to eliminate duplicates Z: 8 4.589 1.568 0.010 0.441 0.857 0.571 O 1.359 Z: 13 6.541 1.860 0.126 0.496 0.750 0.417 CA 1.207 13 residues pruned to eliminate duplicates Z: 10 9.284 1.881 0.530 0.523 0.778 0.667 CB 1.351 10 residues pruned to eliminate duplicates 6 1.217 1.105 0.516 0.291 0.800 0.400 N 0.513 ? Using tripeptides from previous cycle as seeds Z: 9 5.777 1.644 0.175 0.482 0.875 0.500 CB 1.231 9 residues pruned to eliminate duplicates 6 1.686 1.735 0.301 0.131 0.600 0.400 CA 0.881 ? Z: 6 2.876 1.621 0.098 0.531 0.800 0.400 CB 0.875 6 residues pruned to eliminate duplicates Z: 28 16.009 1.931 0.218 0.633 0.815 0.444 CA 1.419 28 residues pruned to eliminate duplicates Z: 28 19.647 1.893 0.478 0.592 0.852 0.481 CB 1.452 29 residues pruned to eliminate duplicates Z: 6 3.516 1.815 0.093 0.418 1.000 0.600 CA 0.863 6 residues pruned to eliminate duplicates Z: 22 14.046 1.847 0.347 0.495 0.857 0.238 CB 1.444 21 residues pruned to eliminate duplicates Z: 6 4.450 1.652 0.213 0.450 1.000 0.800 CB 1.045 6 residues pruned to eliminate duplicates Z: 27 20.541 1.952 0.396 0.617 0.885 0.385 CB 1.496 27 residues pruned to eliminate duplicates Z: 19 10.473 1.787 0.364 0.357 0.889 0.222 CB 1.329 19 residues pruned to eliminate duplicates Z: 46 21.060 1.854 0.431 0.527 0.889 0.489 CB 1.296 58 residues pruned to eliminate duplicates Z: 15 17.687 1.731 0.645 0.800 1.000 0.429 CA 1.277 15 residues pruned to eliminate duplicates Z: 27 21.358 1.947 0.464 0.583 0.923 0.308 CA 1.470 25 residues pruned to eliminate duplicates Z: 14 25.464 1.840 0.988 0.857 1.000 0.385 CA 1.423 15 residues pruned to eliminate duplicates Z: 12 15.288 1.919 0.687 0.816 0.818 0.364 CA 1.322 12 residues pruned to eliminate duplicates Z: 13 8.498 1.805 0.444 0.658 0.667 0.417 CA 1.219 13 residues pruned to eliminate duplicates Z: 14 16.814 1.841 0.801 0.780 0.846 0.462 CA 1.298 14 residues pruned to eliminate duplicates Z: 28 13.764 1.842 0.414 0.591 0.815 0.333 CB 1.144 28 residues pruned to eliminate duplicates Z: 30 14.703 1.797 0.344 0.546 0.828 0.448 CB 1.305 30 residues pruned to eliminate duplicates Z: 13 22.488 1.969 0.800 0.878 1.000 0.583 CA 1.329 13 residues pruned to eliminate duplicates Z: 12 22.024 2.034 0.795 0.888 1.000 0.818 CA 1.311 12 residues pruned to eliminate duplicates Z: 26 19.615 2.018 0.470 0.602 0.840 0.360 CA 1.429 26 residues pruned to eliminate duplicates Z: 27 19.999 1.945 0.463 0.583 0.923 0.500 CB 1.379 27 residues pruned to eliminate duplicates Z: 21 17.420 1.871 0.478 0.680 0.950 0.600 CB 1.256 21 residues pruned to eliminate duplicates Z: 12 5.854 1.663 0.434 0.316 0.727 0.364 CA 1.247 13 residues pruned to eliminate duplicates Z: 8 7.093 1.638 0.683 0.512 0.714 0.286 CA 1.345 8 residues pruned to eliminate duplicates Z: 12 8.378 1.855 0.545 0.386 0.818 0.364 CA 1.216 12 residues pruned to eliminate duplicates Z: 10 10.406 1.913 0.412 0.527 0.889 0.444 CB 1.407 9 residues pruned to eliminate duplicates Z: 6 2.551 1.632 0.432 0.367 0.400 0.200 CA 1.408 6 residues pruned to eliminate duplicates Z: 17 9.137 1.792 0.567 0.304 0.812 0.250 CB 1.246 12 residues pruned to eliminate duplicates Z: 7 4.969 1.979 0.165 0.390 0.667 0.167 N 1.484 7 residues pruned to eliminate duplicates Z: 9 7.220 1.782 0.451 0.351 0.875 0.250 N 1.325 9 residues pruned to eliminate duplicates Z: 20 9.931 1.897 0.425 0.361 0.737 0.474 CB 1.327 20 residues pruned to eliminate duplicates Z: 6 7.153 1.771 0.753 0.394 0.800 0.800 C 1.441 6 residues pruned to eliminate duplicates Z: 18 12.085 1.915 0.334 0.385 0.882 0.412 CA 1.469 18 residues pruned to eliminate duplicates Z: 18 10.778 1.951 0.266 0.371 0.824 0.471 CB 1.475 18 residues pruned to eliminate duplicates Z: 30 12.916 1.819 0.260 0.380 0.862 0.414 N 1.379 26 residues pruned to eliminate duplicates Z: 6 3.307 1.411 0.720 0.267 0.800 0.400 N 0.993 6 residues pruned to eliminate duplicates Z: 17 10.495 1.917 0.347 0.372 0.875 0.562 CB 1.332 17 residues pruned to eliminate duplicates Z: 19 12.623 1.871 0.474 0.426 0.889 0.444 CB 1.311 19 residues pruned to eliminate duplicates Z: 6 6.493 1.715 0.304 0.763 1.000 0.800 CB 1.028 6 residues pruned to eliminate duplicates Z: 16 11.613 1.899 0.462 0.426 0.933 0.600 CB 1.249 16 residues pruned to eliminate duplicates Z: 28 14.189 1.868 0.424 0.376 0.815 0.407 CB 1.438 47 residues pruned to eliminate duplicates Z: 9 3.970 1.519 0.447 0.391 0.875 0.625 CB 0.819 5 residues pruned to eliminate duplicates Z: 7 3.042 1.629 -0.163 0.357 0.833 0.500 CA 1.276 7 residues pruned to eliminate duplicates Z: 18 10.486 1.758 0.131 0.602 0.941 0.412 CB 1.234 21 residues pruned to eliminate duplicates Z: 8 5.312 1.644 0.613 0.600 0.714 0.143 CB 0.964 8 residues pruned to eliminate duplicates Z: 14 6.206 1.731 0.515 0.456 0.769 0.385 CB 0.892 14 residues pruned to eliminate duplicates Z: 10 10.076 1.885 0.441 0.831 0.889 0.333 CB 1.045 10 residues pruned to eliminate duplicates Z: 18 9.182 1.703 0.312 0.518 0.941 0.235 CB 1.040 18 residues pruned to eliminate duplicates Z: 20 8.448 1.696 0.440 0.478 0.789 0.316 CB 1.028 20 residues pruned to eliminate duplicates Z: 17 9.817 1.705 0.181 0.675 0.938 0.312 CB 1.106 17 residues pruned to eliminate duplicates Z: 14 8.584 1.792 0.377 0.619 0.923 0.385 CB 0.933 14 residues pruned to eliminate duplicates Z: 8 4.009 1.600 0.140 0.576 0.714 0.286 CA 1.080 8 residues pruned to eliminate duplicates Z: 8 3.878 1.677 0.099 0.387 0.714 0.000 CA 1.255 8 residues pruned to eliminate duplicates Z: 7 3.031 1.644 0.451 0.535 0.667 0.333 CA 0.752 7 residues pruned to eliminate duplicates Z: 29 15.603 1.756 0.477 0.625 0.929 0.536 CA 1.089 31 residues pruned to eliminate duplicates Z: 17 9.603 1.691 0.593 0.818 0.938 0.562 CA 0.722 17 residues pruned to eliminate duplicates Z: 15 8.231 1.671 0.770 0.631 0.929 0.714 CA 0.708 15 residues pruned to eliminate duplicates Z: 16 11.519 1.769 0.661 0.596 0.933 0.667 CA 0.990 16 residues pruned to eliminate duplicates Z: 9 3.983 1.684 0.656 0.585 0.750 0.500 CA 0.620 9 residues pruned to eliminate duplicates Z: 14 10.364 1.722 0.633 0.443 1.000 0.538 CA 1.084 14 residues pruned to eliminate duplicates Z: 14 8.657 1.771 0.648 0.595 0.846 0.615 CA 0.888 14 residues pruned to eliminate duplicates Z: 13 9.729 1.825 0.553 0.486 0.917 0.583 CA 1.097 13 residues pruned to eliminate duplicates Z: 26 13.698 1.900 0.508 0.428 0.920 0.440 CA 1.119 26 residues pruned to eliminate duplicates Z: 28 13.873 1.727 0.537 0.644 0.852 0.630 CB 1.032 28 residues pruned to eliminate duplicates Z: 48 19.870 1.757 0.441 0.549 0.936 0.532 CA 1.166 48 residues pruned to eliminate duplicates Z: 20 12.453 1.959 0.360 0.457 0.895 0.368 CA 1.253 20 residues pruned to eliminate duplicates Z: 41 15.312 1.791 0.350 0.388 0.925 0.425 CA 1.219 41 residues pruned to eliminate duplicates Z: 20 11.378 1.878 0.370 0.354 0.895 0.421 CB 1.328 20 residues pruned to eliminate duplicates Z: 30 16.520 1.786 0.577 0.413 0.966 0.448 CA 1.236 30 residues pruned to eliminate duplicates Z: 24 13.661 1.882 0.463 0.413 0.957 0.478 CA 1.185 24 residues pruned to eliminate duplicates Z: 17 11.646 1.847 0.683 0.315 0.938 0.375 CB 1.227 17 residues pruned to eliminate duplicates Z: 16 10.058 1.922 0.476 0.364 0.800 0.400 CB 1.324 16 residues pruned to eliminate duplicates Z: 31 14.914 1.789 0.622 0.390 0.933 0.533 CB 1.130 31 residues pruned to eliminate duplicates Z: 18 10.974 1.968 0.431 0.271 0.882 0.412 CA 1.390 18 residues pruned to eliminate duplicates Z: 25 11.161 1.827 0.457 0.286 0.833 0.375 CB 1.308 32 residues pruned to eliminate duplicates Z: 23 12.581 1.812 0.446 0.373 0.955 0.455 CB 1.228 23 residues pruned to eliminate duplicates Z: 42 16.419 1.780 0.488 0.414 0.878 0.390 CA 1.206 42 residues pruned to eliminate duplicates Z: 26 15.196 1.860 0.446 0.417 1.000 0.480 CB 1.232 26 residues pruned to eliminate duplicates Z: 22 13.598 1.854 0.395 0.403 0.952 0.476 CB 1.334 22 residues pruned to eliminate duplicates Z: 31 10.312 1.812 0.377 0.364 0.800 0.400 CA 1.092 31 residues pruned to eliminate duplicates Z: 21 11.936 1.898 0.314 0.381 0.950 0.600 CA 1.278 21 residues pruned to eliminate duplicates Z: 21 14.566 1.933 0.343 0.437 1.000 0.500 CB 1.340 21 residues pruned to eliminate duplicates Z: 20 9.787 1.816 0.360 0.336 0.895 0.368 CA 1.216 20 residues pruned to eliminate duplicates Z: 22 11.462 1.825 0.381 0.381 0.952 0.429 CB 1.182 22 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 28 D: 67 CC for partial structure against native data = 17.43 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.365, Connect. = 0.611 for dens.mod. cycle 1 = 0.300, Contrast = 0.421, Connect. = 0.637 for dens.mod. cycle 2 = 0.300, Contrast = 0.469, Connect. = 0.671 for dens.mod. cycle 3 = 0.300, Contrast = 0.459, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.454, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.451, Connect. = 0.673 for dens.mod. cycle 6 = 0.300, Contrast = 0.450, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.450, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.449, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.450, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1887 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 230 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 14.643 1.925 0.496 0.337 0.941 0.353 CB 1.564 B: 19 9.101 1.880 0.140 0.384 0.833 0.333 CA 1.359 C: 14 7.553 1.951 0.227 0.423 0.615 0.462 N 1.541 14 residues pruned to eliminate duplicates D: 7 8.189 1.748 0.330 0.847 1.000 0.667 CA 1.068 E: 26 15.043 1.847 0.292 0.472 0.880 0.400 CB 1.474 19 residues pruned to eliminate duplicates F: 10 3.034 1.750 -0.070 0.322 0.667 0.556 CB 1.135 G: 20 9.468 1.917 0.134 0.359 0.842 0.421 CB 1.381 20 residues pruned to eliminate duplicates H: 9 2.722 1.611 0.005 0.205 0.625 0.125 C 1.350 I: 17 10.429 1.901 0.262 0.375 0.875 0.438 CB 1.420 17 residues pruned to eliminate duplicates J: 13 18.105 1.869 0.896 0.883 0.917 0.667 CA 1.164 14 residues pruned to eliminate duplicates K: 10 7.785 1.811 0.648 0.364 0.778 0.444 CB 1.294 L: 7 7.223 1.731 0.016 0.729 1.000 0.833 N 1.364 7 residues pruned to eliminate duplicates M: 8 4.916 1.619 0.433 0.390 0.714 0.571 CA 1.261 N: 18 10.891 1.893 0.332 0.399 0.765 0.471 N 1.525 18 residues pruned to eliminate duplicates O: 15 12.585 1.647 0.496 0.834 1.000 0.714 CB 1.023 7 residues pruned to eliminate duplicates P: 8 5.602 1.707 0.271 0.317 0.857 0.429 CA 1.395 Q: 12 12.383 1.690 0.783 0.604 1.000 0.455 CA 1.123 10 residues pruned to eliminate duplicates R: 13 15.889 1.887 0.444 0.910 1.000 1.000 CA 1.194 13 residues pruned to eliminate duplicates 7 1.285 1.551 0.008 0.107 0.667 0.333 CB 0.829 ? S: 12 6.308 1.790 0.285 0.392 0.636 0.455 CB 1.457 12 residues pruned to eliminate duplicates T: 7 5.617 1.588 0.952 0.711 0.667 0.333 CA 0.915 U: 12 13.878 1.888 0.371 0.863 1.000 0.727 CA 1.186 12 residues pruned to eliminate duplicates V: 47 14.420 1.785 0.326 0.445 0.826 0.478 CA 1.151 44 residues pruned to eliminate duplicates W: 14 16.687 1.893 0.538 0.829 1.000 0.615 CA 1.196 14 residues pruned to eliminate duplicates X: 7 5.168 1.719 0.083 0.491 1.000 0.833 CB 1.144 Y: 7 6.038 1.605 0.732 0.660 0.667 0.333 CB 1.146 Z: 13 13.806 1.826 0.358 0.876 1.000 0.667 CA 1.168 13 residues pruned to eliminate duplicates Z: 13 15.480 1.841 0.388 0.920 1.000 0.917 CA 1.231 13 residues pruned to eliminate duplicates Z: 14 15.093 1.811 0.654 0.882 0.923 0.615 CA 1.095 14 residues pruned to eliminate duplicates Z: 13 13.469 1.793 0.568 0.884 0.917 0.667 CA 1.090 19 residues pruned to eliminate duplicates Z: 8 9.119 1.747 0.420 0.821 1.000 0.857 CB 1.052 8 residues pruned to eliminate duplicates Z: 30 14.982 1.917 0.264 0.398 0.931 0.552 CA 1.373 39 residues pruned to eliminate duplicates Z: 8 6.502 1.411 0.421 0.664 1.000 0.571 CA 1.053 Z: 7 2.340 1.462 0.071 0.404 0.833 0.500 CB 0.810 Z: 10 8.748 1.631 0.295 0.788 0.889 0.889 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 13.110 1.962 0.297 0.843 1.000 0.667 CA 1.279 10 residues pruned to eliminate duplicates Z: 7 2.653 1.414 0.417 0.242 1.000 0.333 CB 0.728 Z: 9 5.623 1.698 0.172 0.465 0.875 0.375 O 1.184 8 1.754 1.628 -0.189 0.354 0.714 0.571 CB 0.823 ? Z: 9 3.190 1.330 0.179 0.504 0.875 0.625 N 0.819 16 residues pruned to eliminate duplicates Z: 6 3.251 1.632 0.049 0.699 0.600 0.600 CB 1.180 Z: 12 4.536 1.487 -0.003 0.417 0.909 0.636 CB 1.107 10 residues pruned to eliminate duplicates Z: 10 5.505 1.651 0.175 0.547 1.000 0.556 CB 0.904 10 residues pruned to eliminate duplicates Z: 6 2.313 1.407 0.076 0.419 0.800 0.600 CB 0.929 6 1.595 1.228 0.683 0.100 0.800 0.400 N 0.719 ? Z: 35 14.927 1.820 0.234 0.403 0.971 0.471 CA 1.300 35 residues pruned to eliminate duplicates Z: 6 2.025 1.368 0.432 0.597 0.800 0.400 CB 0.527 Z: 6 2.622 1.710 0.115 0.269 0.800 0.400 CB 0.999 Z: 6 4.166 1.742 0.452 0.386 0.800 0.600 CB 1.040 Z: 12 3.505 1.559 0.265 0.245 0.727 0.455 CB 0.989 12 residues pruned to eliminate duplicates Z: 6 4.163 1.482 0.280 0.703 1.000 0.800 C 0.816 Z: 7 3.071 1.452 0.011 0.540 0.667 0.500 CA 1.233 6 residues pruned to eliminate duplicates Z: 7 2.629 1.708 0.091 0.407 0.833 0.667 CB 0.761 Z: 8 8.628 1.509 0.770 0.538 1.000 0.571 CA 1.176 8 residues pruned to eliminate duplicates Z: 19 14.461 1.871 0.470 0.499 0.944 0.556 CA 1.313 19 residues pruned to eliminate duplicates Z: 6 2.251 1.631 0.267 0.240 1.000 0.800 CB 0.658 13 residues pruned to eliminate duplicates Z: 15 15.363 1.742 0.715 0.880 0.929 0.643 CA 1.072 19 residues pruned to eliminate duplicates Z: 6 6.085 1.782 0.119 0.669 1.000 0.800 N 1.168 6 residues pruned to eliminate duplicates Z: 6 3.640 1.346 0.385 0.649 0.800 0.800 N 0.950 Z: 7 2.460 1.246 0.315 0.412 0.833 0.500 CB 0.807 Z: 12 4.548 1.612 0.582 0.349 0.545 0.545 CA 1.161 8 residues pruned to eliminate duplicates 6 1.793 1.409 0.249 0.275 0.600 0.600 CB 0.980 ? Z: 10 9.341 1.806 0.441 0.528 0.889 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 8 3.053 1.491 0.457 0.426 0.714 0.429 CB 0.803 6 1.746 1.431 0.233 0.312 0.800 0.400 N 0.682 ? Z: 14 7.249 1.726 0.218 0.530 0.769 0.385 N 1.206 12 residues pruned to eliminate duplicates Z: 8 3.052 1.460 0.379 0.336 0.857 0.429 CB 0.800 8 residues pruned to eliminate duplicates Z: 10 6.577 1.621 0.386 0.837 0.889 0.667 CA 0.821 18 residues pruned to eliminate duplicates Z: 10 5.810 1.486 0.445 0.363 0.889 0.444 CA 1.175 8 residues pruned to eliminate duplicates Z: 8 4.648 1.696 -0.071 0.495 0.857 0.714 CA 1.307 Z: 8 3.263 1.445 0.404 0.269 0.714 0.429 O 1.107 Z: 12 11.074 1.863 0.246 0.487 1.000 0.455 N 1.458 12 residues pruned to eliminate duplicates Z: 9 7.981 1.790 0.528 0.593 0.750 0.500 CA 1.258 9 residues pruned to eliminate duplicates 7 1.947 1.361 0.047 0.318 0.833 0.333 N 0.819 ? Z: 7 11.384 1.784 0.687 0.654 1.000 0.667 CB 1.337 7 residues pruned to eliminate duplicates 8 1.848 1.605 0.289 0.237 0.429 0.286 CA 1.070 ? Z: 14 8.961 1.763 0.346 0.584 1.000 0.769 CA 0.967 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 6.035 1.475 0.546 0.277 1.000 0.400 CA 1.077 10 residues pruned to eliminate duplicates Z: 10 9.184 1.671 0.600 0.480 0.889 0.333 N 1.315 13 residues pruned to eliminate duplicates Z: 7 6.415 1.816 0.741 0.446 0.833 0.333 CA 1.051 7 residues pruned to eliminate duplicates Z: 11 8.467 1.888 0.431 0.407 0.800 0.300 CA 1.365 11 residues pruned to eliminate duplicates Z: 12 8.956 1.944 0.340 0.402 0.818 0.273 CB 1.405 12 residues pruned to eliminate duplicates Z: 6 7.465 1.816 0.325 0.649 1.000 0.400 N 1.207 6 residues pruned to eliminate duplicates Z: 18 12.677 2.000 0.502 0.392 0.765 0.353 CB 1.501 18 residues pruned to eliminate duplicates Z: 12 7.067 1.822 0.594 0.265 0.636 0.273 N 1.506 12 residues pruned to eliminate duplicates Z: 16 4.961 1.656 0.370 0.261 0.667 0.467 CB 1.113 16 residues pruned to eliminate duplicates Z: 17 12.164 1.938 0.333 0.441 0.875 0.438 CB 1.430 17 residues pruned to eliminate duplicates Z: 19 13.220 1.998 0.414 0.384 0.833 0.500 CB 1.496 19 residues pruned to eliminate duplicates Z: 19 12.338 1.955 0.438 0.365 0.778 0.333 CA 1.537 19 residues pruned to eliminate duplicates Z: 18 13.543 1.925 0.488 0.375 0.824 0.412 N 1.591 18 residues pruned to eliminate duplicates Z: 19 9.946 1.930 0.459 0.379 0.778 0.500 CB 1.219 19 residues pruned to eliminate duplicates Z: 6 6.455 1.866 0.220 0.598 1.000 0.600 CB 1.155 6 residues pruned to eliminate duplicates Z: 20 11.723 1.963 0.334 0.375 0.842 0.368 CB 1.395 20 residues pruned to eliminate duplicates Z: 29 11.974 1.708 0.451 0.515 0.821 0.500 CA 1.095 28 residues pruned to eliminate duplicates Z: 6 2.117 1.606 0.062 0.148 0.800 0.400 CA 1.071 Z: 14 12.778 1.830 0.422 0.674 1.000 0.615 CB 1.161 20 residues pruned to eliminate duplicates Z: 10 3.283 1.751 0.025 0.276 0.667 0.333 CA 1.179 10 residues pruned to eliminate duplicates Z: 6 4.898 1.908 0.162 0.317 1.000 0.600 CA 1.209 6 residues pruned to eliminate duplicates Z: 10 10.639 1.854 0.313 0.706 1.000 0.444 CB 1.208 10 residues pruned to eliminate duplicates Z: 14 11.453 1.785 0.415 0.604 1.000 0.154 CB 1.139 14 residues pruned to eliminate duplicates Z: 18 9.478 1.796 0.230 0.512 0.882 0.353 CB 1.166 18 residues pruned to eliminate duplicates Z: 14 8.751 1.818 0.472 0.583 0.692 0.231 CB 1.209 14 residues pruned to eliminate duplicates Z: 14 9.577 1.800 0.222 0.663 0.923 0.538 CB 1.125 14 residues pruned to eliminate duplicates Z: 6 4.087 1.713 0.231 0.434 0.800 0.200 CB 1.160 Z: 14 12.131 1.819 0.438 0.797 0.846 0.308 CA 1.172 20 residues pruned to eliminate duplicates Z: 11 10.125 1.783 0.688 0.589 0.900 0.200 CB 1.086 11 residues pruned to eliminate duplicates Z: 39 16.632 1.786 0.368 0.488 0.921 0.421 CA 1.214 39 residues pruned to eliminate duplicates Z: 43 18.849 1.916 0.356 0.477 0.857 0.452 CA 1.336 43 residues pruned to eliminate duplicates Z: 35 14.935 1.870 0.267 0.488 0.941 0.559 CA 1.162 35 residues pruned to eliminate duplicates Z: 8 7.059 1.839 0.452 0.576 1.000 1.000 CA 0.929 8 residues pruned to eliminate duplicates Z: 21 15.262 1.916 0.529 0.505 0.900 0.650 CA 1.288 21 residues pruned to eliminate duplicates Z: 11 8.725 1.786 0.885 0.509 0.900 0.600 CA 0.903 11 residues pruned to eliminate duplicates Z: 14 8.460 1.666 0.591 0.470 0.923 0.615 CA 0.989 14 residues pruned to eliminate duplicates Z: 21 11.458 1.860 0.519 0.453 0.850 0.500 CA 1.119 21 residues pruned to eliminate duplicates Z: 31 12.476 1.768 0.471 0.476 0.867 0.567 CA 1.036 31 residues pruned to eliminate duplicates Z: 19 11.038 1.703 0.594 0.653 0.889 0.722 CA 0.935 19 residues pruned to eliminate duplicates Z: 15 9.161 1.730 0.590 0.535 0.786 0.643 CA 1.095 15 residues pruned to eliminate duplicates Z: 26 14.741 1.835 0.464 0.443 0.920 0.600 CA 1.265 26 residues pruned to eliminate duplicates Z: 13 9.335 1.874 0.282 0.421 0.917 0.500 CA 1.329 13 residues pruned to eliminate duplicates Z: 34 12.194 1.791 0.332 0.327 0.848 0.424 CA 1.269 34 residues pruned to eliminate duplicates Z: 14 7.530 1.859 0.489 0.246 0.769 0.308 CB 1.315 14 residues pruned to eliminate duplicates Z: 13 10.788 1.843 0.519 0.430 0.917 0.500 CA 1.305 13 residues pruned to eliminate duplicates Z: 10 8.789 1.857 0.368 0.382 1.000 0.444 CB 1.308 10 residues pruned to eliminate duplicates Z: 12 8.890 1.890 0.609 0.317 0.818 0.273 CA 1.318 12 residues pruned to eliminate duplicates Z: 40 19.548 1.911 0.450 0.518 0.795 0.333 CA 1.396 40 residues pruned to eliminate duplicates Z: 6 4.218 1.234 0.941 0.410 1.000 0.400 N 0.865 6 residues pruned to eliminate duplicates Z: 51 21.206 1.886 0.372 0.526 0.840 0.380 CA 1.345 51 residues pruned to eliminate duplicates Z: 47 19.643 1.878 0.420 0.402 0.870 0.478 CA 1.385 47 residues pruned to eliminate duplicates Z: 36 21.700 1.959 0.419 0.563 0.857 0.371 CB 1.448 37 residues pruned to eliminate duplicates Z: 7 4.216 1.608 0.380 0.525 1.000 0.833 CA 0.757 7 residues pruned to eliminate duplicates Z: 29 15.287 1.946 0.321 0.397 0.929 0.286 CB 1.349 29 residues pruned to eliminate duplicates Z: 19 11.083 1.834 0.202 0.428 0.889 0.222 CB 1.436 19 residues pruned to eliminate duplicates Z: 27 21.029 1.963 0.346 0.629 0.923 0.346 CB 1.499 27 residues pruned to eliminate duplicates Z: 6 4.535 2.068 0.165 0.267 1.000 0.600 CA 1.097 6 residues pruned to eliminate duplicates Z: 24 21.434 1.994 0.483 0.648 0.913 0.435 CA 1.442 24 residues pruned to eliminate duplicates Z: 17 19.869 1.795 0.723 0.722 1.000 0.375 CA 1.314 17 residues pruned to eliminate duplicates Z: 10 5.289 1.467 0.328 0.555 0.889 0.333 CA 0.965 10 residues pruned to eliminate duplicates Z: 28 14.726 1.935 0.259 0.562 0.741 0.333 CB 1.479 28 residues pruned to eliminate duplicates Z: 42 20.781 1.916 0.369 0.505 0.878 0.390 CB 1.402 42 residues pruned to eliminate duplicates Z: 21 12.615 1.801 0.499 0.545 0.850 0.300 CB 1.176 21 residues pruned to eliminate duplicates Z: 20 16.363 1.906 0.642 0.594 0.789 0.368 N 1.389 20 residues pruned to eliminate duplicates Z: 15 19.048 1.765 0.812 0.892 1.000 0.643 CA 1.143 15 residues pruned to eliminate duplicates Z: 51 22.944 1.920 0.469 0.517 0.840 0.380 CA 1.347 51 residues pruned to eliminate duplicates Z: 20 15.987 1.900 0.451 0.683 0.842 0.211 CB 1.335 20 residues pruned to eliminate duplicates Z: 15 16.222 1.708 0.968 0.882 0.929 0.357 CA 1.005 15 residues pruned to eliminate duplicates Z: 16 17.206 1.945 0.708 0.661 0.867 0.333 CA 1.329 16 residues pruned to eliminate duplicates Z: 18 17.969 1.954 0.574 0.680 0.824 0.471 CA 1.459 18 residues pruned to eliminate duplicates Z: 14 16.992 1.848 0.799 0.802 0.923 0.615 CA 1.180 14 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 10 B: 18 C: 65 CC for partial structure against native data = 15.76 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.378, Connect. = 0.604 for dens.mod. cycle 1 = 0.300, Contrast = 0.431, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.475, Connect. = 0.665 for dens.mod. cycle 3 = 0.300, Contrast = 0.464, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.458, Connect. = 0.669 for dens.mod. cycle 5 = 0.300, Contrast = 0.454, Connect. = 0.673 for dens.mod. cycle 6 = 0.300, Contrast = 0.453, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.452, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.451, Connect. = 0.681 for dens.mod. cycle 9 = 0.300, Contrast = 0.451, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1865 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 12.991 2.063 0.376 0.397 0.769 0.462 O 1.841 B: 43 19.867 1.946 0.248 0.499 0.905 0.238 CB 1.397 C: 16 12.883 1.721 0.592 0.822 0.933 0.800 CA 0.983 D: 18 16.539 2.068 0.568 0.323 0.941 0.471 CB 1.598 14 residues pruned to eliminate duplicates E: 10 8.802 1.840 0.243 0.494 0.889 0.556 CB 1.451 10 residues pruned to eliminate duplicates F: 8 14.316 1.921 0.712 0.855 0.857 0.714 CB 1.417 8 residues pruned to eliminate duplicates G: 13 18.982 1.850 0.796 0.879 1.000 0.667 CB 1.197 14 residues pruned to eliminate duplicates H: 7 5.131 1.318 0.433 0.866 1.000 0.500 C 0.812 7 residues pruned to eliminate duplicates I: 14 9.429 2.036 -0.063 0.534 0.923 0.231 CB 1.437 14 residues pruned to eliminate duplicates J: 7 5.903 1.706 0.005 0.787 1.000 0.667 CA 1.092 5 residues pruned to eliminate duplicates K: 6 7.329 1.935 0.072 0.761 1.000 0.800 CA 1.252 7 residues pruned to eliminate duplicates L: 13 6.906 1.908 0.001 0.452 0.833 0.667 CB 1.316 12 residues pruned to eliminate duplicates M: 14 4.596 1.590 0.033 0.174 0.923 0.231 O 1.246 N: 7 8.486 1.623 0.662 0.816 0.833 0.667 CA 1.171 7 residues pruned to eliminate duplicates O: 6 5.419 1.463 0.289 0.822 1.000 0.600 CA 0.972 6 residues pruned to eliminate duplicates P: 9 13.004 2.031 0.403 0.540 1.000 0.500 CA 1.552 9 residues pruned to eliminate duplicates Q: 12 5.496 1.696 0.442 0.261 0.636 0.455 N 1.398 12 residues pruned to eliminate duplicates R: 8 7.630 1.913 0.054 0.844 1.000 1.000 CB 1.064 8 residues pruned to eliminate duplicates S: 13 4.134 1.800 0.298 0.329 0.667 0.417 CB 0.924 12 residues pruned to eliminate duplicates T: 7 8.242 1.786 0.242 0.697 1.000 0.833 CA 1.267 7 residues pruned to eliminate duplicates U: 10 6.429 1.806 0.232 0.457 0.889 0.444 CB 1.133 10 residues pruned to eliminate duplicates V: 7 7.554 1.732 0.298 0.784 0.833 0.667 CA 1.282 7 residues pruned to eliminate duplicates W: 24 12.103 1.848 0.201 0.420 0.957 0.522 CA 1.292 23 residues pruned to eliminate duplicates X: 14 17.726 1.839 0.544 0.886 1.000 0.538 CA 1.249 14 residues pruned to eliminate duplicates Y: 13 13.254 1.826 0.301 0.880 1.000 0.917 CA 1.166 13 residues pruned to eliminate duplicates Z: 6 7.609 1.693 0.231 0.777 1.000 0.600 CB 1.280 Z: 6 3.284 1.615 0.122 0.482 0.800 0.400 N 1.031 Z: 7 6.226 1.719 -0.078 0.773 1.000 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 12 14.886 1.855 0.461 0.855 1.000 0.636 CA 1.222 12 residues pruned to eliminate duplicates Z: 12 8.927 1.787 0.544 0.434 0.909 0.545 N 1.149 12 residues pruned to eliminate duplicates 7 1.624 1.379 0.298 0.247 0.833 0.333 CB 0.595 ? Z: 6 7.081 1.470 0.454 0.854 1.000 0.400 CA 1.095 6 residues pruned to eliminate duplicates 8 1.408 1.220 0.813 0.211 0.571 0.286 N 0.592 ? 6 1.013 1.369 -0.344 0.269 0.600 0.400 N 1.093 ? Z: 12 14.395 1.872 0.366 0.864 1.000 0.636 CA 1.244 12 residues pruned to eliminate duplicates Z: 16 12.472 1.758 0.477 0.764 0.867 0.600 CA 1.133 16 residues pruned to eliminate duplicates Z: 12 6.262 1.778 0.197 0.371 0.727 0.273 CB 1.401 12 residues pruned to eliminate duplicates Z: 7 4.755 1.726 0.222 0.746 1.000 0.500 CB 0.738 7 residues pruned to eliminate duplicates Z: 11 13.851 1.944 0.335 0.858 1.000 0.900 CA 1.243 11 residues pruned to eliminate duplicates Z: 11 20.281 2.039 0.638 0.901 1.000 0.700 CB 1.371 11 residues pruned to eliminate duplicates Z: 16 9.545 1.849 0.118 0.496 1.000 0.600 CB 1.197 16 residues pruned to eliminate duplicates Z: 7 6.064 1.634 -0.023 0.846 0.833 0.667 N 1.383 7 residues pruned to eliminate duplicates Z: 7 4.053 1.504 0.393 0.755 0.833 0.833 CB 0.755 Z: 14 13.323 2.000 0.106 0.499 1.000 0.385 CA 1.672 14 residues pruned to eliminate duplicates Z: 11 13.580 1.955 0.320 0.864 1.000 0.600 CA 1.220 11 residues pruned to eliminate duplicates Z: 6 7.347 1.520 0.791 0.819 1.000 0.800 CB 0.915 Z: 16 13.668 1.906 0.523 0.345 0.867 0.533 N 1.659 16 residues pruned to eliminate duplicates Z: 7 6.914 1.746 0.239 0.841 1.000 0.667 CB 0.974 8 residues pruned to eliminate duplicates 7 1.263 1.378 0.428 0.205 0.500 0.333 CB 0.743 ? Z: 8 5.839 1.672 0.027 0.641 1.000 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 2.355 1.277 0.338 0.383 0.800 0.400 O 0.873 Z: 13 14.376 1.800 0.803 0.883 0.917 0.583 CB 1.009 13 residues pruned to eliminate duplicates Z: 9 4.164 1.600 0.314 0.314 0.625 0.125 CA 1.377 9 residues pruned to eliminate duplicates Z: 6 2.176 1.864 0.157 0.812 0.400 0.400 CB 0.860 6 residues pruned to eliminate duplicates Z: 10 10.545 1.646 0.926 0.634 0.778 0.333 CA 1.258 10 residues pruned to eliminate duplicates Z: 10 9.507 1.744 0.660 0.701 0.778 0.778 CB 1.172 10 residues pruned to eliminate duplicates Z: 10 6.476 1.672 0.565 0.404 0.778 0.444 CB 1.174 10 residues pruned to eliminate duplicates Z: 7 2.546 1.215 0.413 0.318 0.833 0.500 CB 0.888 Z: 7 3.866 1.659 0.201 0.630 0.833 0.667 CB 0.840 6 1.756 1.261 0.295 0.289 0.600 0.400 N 1.017 ? Z: 6 3.009 1.805 -0.200 0.439 0.800 0.400 CB 1.241 6 residues pruned to eliminate duplicates 6 1.716 1.172 0.713 0.394 0.800 0.400 CB 0.534 ? Z: 7 3.562 1.399 0.774 0.125 0.833 0.500 C 1.126 Z: 8 2.408 1.314 0.304 0.422 0.714 0.286 CB 0.806 Z: 6 2.015 1.088 0.255 0.439 1.000 0.400 N 0.702 Z: 12 5.299 1.387 0.473 0.485 0.909 0.364 CB 0.873 Z: 6 5.892 1.393 0.692 0.744 0.800 0.600 CA 1.123 7 1.721 1.405 0.472 0.083 0.667 0.333 N 0.873 ? Z: 7 9.384 1.654 0.807 0.633 1.000 0.333 CA 1.131 Z: 6 5.343 1.370 0.259 0.808 1.000 0.600 N 1.060 Z: 13 9.672 1.953 0.570 0.400 0.750 0.583 CA 1.349 13 residues pruned to eliminate duplicates Z: 10 6.441 1.663 0.151 0.396 0.889 0.556 O 1.407 10 residues pruned to eliminate duplicates 6 1.731 1.450 0.359 0.397 0.600 0.400 CA 0.730 ? Using tripeptides from previous cycle as seeds Z: 9 7.002 1.820 0.234 0.329 0.875 0.625 CA 1.521 14 residues pruned to eliminate duplicates Z: 7 6.733 1.389 0.773 0.463 1.000 0.667 N 1.159 7 residues pruned to eliminate duplicates Z: 10 4.800 1.698 0.175 0.226 0.889 0.333 CB 1.244 10 residues pruned to eliminate duplicates Z: 13 6.613 1.765 0.374 0.184 0.750 0.167 CB 1.535 11 residues pruned to eliminate duplicates Z: 9 7.256 1.687 0.485 0.464 0.750 0.375 CA 1.416 9 residues pruned to eliminate duplicates Z: 20 14.124 2.006 0.431 0.304 0.842 0.368 CB 1.667 32 residues pruned to eliminate duplicates Z: 9 6.497 1.632 0.567 0.276 1.000 0.625 O 1.157 9 residues pruned to eliminate duplicates Z: 19 14.369 2.016 0.536 0.311 0.889 0.444 CB 1.519 21 residues pruned to eliminate duplicates Z: 8 6.904 1.983 0.041 0.611 1.000 0.857 CB 1.138 8 residues pruned to eliminate duplicates Z: 8 7.408 1.737 0.826 0.379 0.857 0.286 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 4.634 1.755 0.150 0.828 1.000 0.800 CB 0.773 6 residues pruned to eliminate duplicates Z: 20 7.391 1.929 0.180 0.264 0.842 0.368 CB 1.158 20 residues pruned to eliminate duplicates Z: 8 4.057 1.958 0.073 0.071 0.857 0.429 CB 1.490 Z: 8 9.506 1.903 0.314 0.570 1.000 0.714 CB 1.342 12 residues pruned to eliminate duplicates Z: 7 4.176 1.271 0.847 0.758 0.667 0.500 N 0.866 Z: 8 2.702 1.552 0.089 0.298 0.857 0.143 CA 0.883 8 residues pruned to eliminate duplicates Z: 17 14.402 1.665 0.586 0.623 0.938 0.375 CA 1.295 15 residues pruned to eliminate duplicates Z: 11 8.680 1.607 0.521 0.653 0.900 0.600 CA 1.082 11 residues pruned to eliminate duplicates Z: 11 7.559 1.906 0.663 0.470 0.800 0.300 CA 0.972 11 residues pruned to eliminate duplicates Z: 15 10.883 1.737 0.352 0.639 0.929 0.571 CA 1.171 18 residues pruned to eliminate duplicates Z: 9 12.168 1.849 0.867 0.745 0.750 0.250 CA 1.335 9 residues pruned to eliminate duplicates Z: 9 15.464 1.948 0.598 0.741 0.875 0.375 CA 1.618 9 residues pruned to eliminate duplicates Z: 17 14.279 1.953 0.628 0.529 0.875 0.375 CA 1.247 17 residues pruned to eliminate duplicates Z: 19 13.243 1.880 0.511 0.489 0.889 0.333 CA 1.250 19 residues pruned to eliminate duplicates Z: 21 14.964 1.860 0.416 0.519 0.950 0.550 CA 1.312 21 residues pruned to eliminate duplicates Z: 9 10.087 1.524 0.847 0.760 0.875 0.375 CB 1.149 9 residues pruned to eliminate duplicates Z: 8 9.890 1.940 0.402 0.514 1.000 0.571 CA 1.355 8 residues pruned to eliminate duplicates Z: 26 16.422 1.907 0.373 0.494 0.920 0.440 CA 1.371 26 residues pruned to eliminate duplicates Z: 7 5.411 1.895 -0.109 0.644 0.833 0.833 CA 1.372 7 residues pruned to eliminate duplicates Z: 16 5.961 1.762 0.002 0.371 0.867 0.467 CA 1.154 16 residues pruned to eliminate duplicates Z: 17 8.000 1.683 0.232 0.507 0.812 0.438 CA 1.179 17 residues pruned to eliminate duplicates Z: 14 6.352 1.709 -0.061 0.550 0.846 0.615 CA 1.236 14 residues pruned to eliminate duplicates Z: 25 14.883 1.891 0.287 0.475 0.917 0.542 CA 1.396 25 residues pruned to eliminate duplicates Z: 13 8.870 1.953 0.285 0.374 0.917 0.500 CA 1.274 13 residues pruned to eliminate duplicates Z: 16 6.159 1.648 0.361 0.286 0.800 0.533 CA 1.127 16 residues pruned to eliminate duplicates Z: 27 11.826 2.032 0.090 0.340 0.885 0.346 CB 1.410 27 residues pruned to eliminate duplicates Z: 28 16.180 1.897 0.461 0.438 0.963 0.593 CA 1.244 28 residues pruned to eliminate duplicates Z: 22 12.545 1.931 0.095 0.495 0.905 0.667 CA 1.438 22 residues pruned to eliminate duplicates Z: 15 10.644 1.934 0.302 0.457 0.857 0.500 CA 1.378 15 residues pruned to eliminate duplicates Z: 14 11.390 1.927 0.329 0.456 0.923 0.385 CB 1.398 14 residues pruned to eliminate duplicates Z: 14 8.667 1.904 0.134 0.465 0.923 0.462 CA 1.249 14 residues pruned to eliminate duplicates Z: 12 9.221 2.010 0.177 0.380 0.909 0.455 CB 1.469 12 residues pruned to eliminate duplicates Z: 29 12.172 2.003 0.152 0.356 0.786 0.357 CB 1.483 29 residues pruned to eliminate duplicates Z: 15 8.967 1.902 0.299 0.425 0.857 0.571 CB 1.222 15 residues pruned to eliminate duplicates Z: 29 15.799 1.922 0.416 0.509 0.821 0.321 CB 1.324 29 residues pruned to eliminate duplicates Z: 29 14.934 2.034 0.262 0.399 0.821 0.321 CA 1.489 29 residues pruned to eliminate duplicates Z: 27 14.781 2.033 0.195 0.396 0.885 0.423 CB 1.505 27 residues pruned to eliminate duplicates Z: 29 13.022 2.028 0.104 0.391 0.857 0.357 CB 1.440 29 residues pruned to eliminate duplicates Z: 28 14.369 2.023 0.186 0.421 0.852 0.333 CB 1.470 28 residues pruned to eliminate duplicates Z: 30 15.431 1.957 0.238 0.408 0.897 0.310 CA 1.453 30 residues pruned to eliminate duplicates Z: 27 11.249 2.002 0.257 0.362 0.769 0.231 CB 1.321 27 residues pruned to eliminate duplicates Z: 43 18.465 1.975 0.218 0.492 0.857 0.452 CB 1.393 43 residues pruned to eliminate duplicates Z: 31 11.422 1.890 0.151 0.310 0.867 0.233 CA 1.364 31 residues pruned to eliminate duplicates Z: 40 16.832 2.004 0.239 0.411 0.872 0.385 CB 1.366 40 residues pruned to eliminate duplicates Z: 17 8.326 1.959 0.062 0.445 0.750 0.188 CA 1.412 17 residues pruned to eliminate duplicates Z: 31 14.441 1.966 0.205 0.450 0.800 0.400 CB 1.464 31 residues pruned to eliminate duplicates Z: 28 10.809 1.988 0.022 0.379 0.815 0.259 CB 1.429 28 residues pruned to eliminate duplicates Z: 38 12.017 1.824 0.214 0.352 0.865 0.351 CB 1.211 38 residues pruned to eliminate duplicates Z: 26 13.434 2.004 0.198 0.400 0.880 0.280 CB 1.413 26 residues pruned to eliminate duplicates Z: 11 14.134 2.145 0.179 0.526 1.000 0.400 CB 1.722 11 residues pruned to eliminate duplicates Z: 15 7.441 2.003 -0.085 0.466 0.786 0.214 CA 1.430 15 residues pruned to eliminate duplicates Z: 11 4.748 1.703 0.196 0.370 0.800 0.400 N 1.059 11 residues pruned to eliminate duplicates Z: 28 19.392 1.995 0.344 0.607 0.889 0.370 CA 1.415 28 residues pruned to eliminate duplicates Z: 13 13.667 1.846 0.543 0.815 0.917 0.500 N 1.149 13 residues pruned to eliminate duplicates Z: 43 19.671 1.913 0.262 0.542 0.905 0.333 CB 1.334 43 residues pruned to eliminate duplicates Z: 24 16.483 1.891 0.438 0.564 0.870 0.391 CB 1.366 24 residues pruned to eliminate duplicates Z: 41 19.931 1.967 0.368 0.502 0.850 0.425 CB 1.375 41 residues pruned to eliminate duplicates Z: 14 13.243 1.776 0.544 0.786 0.923 0.538 CB 1.128 14 residues pruned to eliminate duplicates Z: 12 19.113 2.005 0.705 0.854 0.909 0.545 CB 1.369 12 residues pruned to eliminate duplicates Z: 12 16.009 1.901 0.741 0.853 0.818 0.273 CA 1.318 12 residues pruned to eliminate duplicates Z: 47 19.125 1.917 0.337 0.507 0.783 0.370 CA 1.395 47 residues pruned to eliminate duplicates Z: 13 17.148 1.825 0.649 0.885 1.000 0.583 CA 1.188 13 residues pruned to eliminate duplicates Z: 14 13.336 1.775 0.589 0.735 0.846 0.615 CA 1.255 14 residues pruned to eliminate duplicates Z: 29 20.420 1.988 0.420 0.617 0.821 0.250 CB 1.491 29 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 18 D: 66 CC for partial structure against native data = 16.79 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.368, Connect. = 0.606 for dens.mod. cycle 1 = 0.300, Contrast = 0.425, Connect. = 0.635 for dens.mod. cycle 2 = 0.300, Contrast = 0.472, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.460, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.455, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.451, Connect. = 0.673 for dens.mod. cycle 6 = 0.300, Contrast = 0.449, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.449, Connect. = 0.677 for dens.mod. cycle 8 = 0.300, Contrast = 0.449, Connect. = 0.679 for dens.mod. cycle 9 = 0.300, Contrast = 0.450, Connect. = 0.681 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1852 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 234 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.894 2.047 0.032 0.554 0.857 0.429 CB 1.366 B: 28 14.786 2.016 0.214 0.425 0.852 0.481 CB 1.475 8 residues pruned to eliminate duplicates C: 11 6.435 1.891 0.013 0.503 0.700 0.200 CB 1.513 9 residues pruned to eliminate duplicates D: 18 14.409 2.049 0.497 0.343 0.882 0.529 CB 1.533 E: 15 14.533 2.068 0.387 0.344 0.929 0.500 CB 1.728 15 residues pruned to eliminate duplicates F: 17 12.009 2.065 0.369 0.401 0.875 0.562 CB 1.347 17 residues pruned to eliminate duplicates G: 20 9.292 1.841 0.473 0.339 0.842 0.421 CB 1.113 20 residues pruned to eliminate duplicates H: 11 5.621 1.749 0.373 0.218 0.800 0.400 CB 1.288 I: 7 2.739 1.892 0.011 0.298 0.667 0.500 CB 1.099 7 residues pruned to eliminate duplicates J: 6 6.429 1.455 0.406 0.861 1.000 0.800 C 1.033 6 residues pruned to eliminate duplicates K: 13 13.113 1.846 0.286 0.876 1.000 0.750 CB 1.159 L: 13 19.567 1.915 0.718 0.892 1.000 0.500 CA 1.234 13 residues pruned to eliminate duplicates M: 6 3.942 1.590 0.366 0.299 1.000 0.400 CB 1.015 N: 14 14.824 1.793 0.420 0.878 1.000 0.692 CB 1.172 13 residues pruned to eliminate duplicates O: 8 8.944 1.737 0.657 0.618 0.857 0.714 CB 1.227 P: 16 9.443 1.997 0.146 0.379 0.933 0.467 CB 1.300 16 residues pruned to eliminate duplicates Q: 6 3.127 1.308 0.728 0.399 0.800 0.400 C 0.861 R: 12 14.187 2.003 0.390 0.864 0.909 0.636 CB 1.239 12 residues pruned to eliminate duplicates S: 12 4.678 1.738 0.481 0.185 0.818 0.545 CA 0.977 12 residues pruned to eliminate duplicates T: 30 11.555 1.831 0.247 0.411 0.862 0.483 CA 1.197 25 residues pruned to eliminate duplicates U: 9 6.556 1.667 0.521 0.553 0.875 0.750 CB 0.992 V: 6 5.734 1.380 0.379 0.830 1.000 0.800 C 1.013 6 residues pruned to eliminate duplicates W: 9 7.183 1.535 0.509 0.744 1.000 0.750 CB 0.881 X: 10 6.615 1.837 0.102 0.526 0.778 0.222 CB 1.364 10 residues pruned to eliminate duplicates Y: 8 3.395 1.598 0.416 0.301 0.714 0.571 CA 0.991 7 residues pruned to eliminate duplicates Z: 13 17.081 1.949 0.512 0.857 1.000 0.750 CB 1.233 13 residues pruned to eliminate duplicates 6 1.996 1.450 0.149 0.412 0.600 0.400 CB 0.980 ? Z: 6 6.958 1.427 0.658 0.847 1.000 0.600 CA 0.976 6 residues pruned to eliminate duplicates Z: 11 8.372 2.045 0.096 0.458 0.800 0.400 CA 1.540 11 residues pruned to eliminate duplicates Z: 8 7.662 1.665 0.573 0.639 1.000 0.571 CB 0.971 8 residues pruned to eliminate duplicates Z: 21 9.920 1.936 0.166 0.447 0.900 0.400 CB 1.153 21 residues pruned to eliminate duplicates Z: 26 13.803 1.906 0.290 0.466 0.920 0.560 CB 1.264 26 residues pruned to eliminate duplicates Z: 12 15.605 1.961 0.757 0.861 0.909 0.636 CB 1.104 12 residues pruned to eliminate duplicates Z: 9 2.505 1.662 0.128 0.314 0.875 0.625 CB 0.663 9 residues pruned to eliminate duplicates Z: 12 9.848 1.735 0.253 0.857 0.909 0.909 CA 1.108 Z: 6 5.938 1.383 0.840 0.660 1.000 0.800 CB 0.899 Z: 13 10.621 1.677 0.525 0.826 0.833 0.500 CB 1.085 17 residues pruned to eliminate duplicates Z: 11 13.757 1.988 0.442 0.822 1.000 0.700 CA 1.148 11 residues pruned to eliminate duplicates Z: 7 7.185 1.668 0.257 0.641 1.000 0.833 CA 1.227 6 residues pruned to eliminate duplicates Z: 19 9.567 1.854 0.334 0.258 0.889 0.500 CB 1.352 17 residues pruned to eliminate duplicates Z: 6 3.528 1.389 0.041 0.835 1.000 0.800 CA 0.817 6 residues pruned to eliminate duplicates Z: 7 4.383 1.492 0.400 0.686 0.833 0.833 CB 0.866 Z: 6 3.096 1.532 0.199 0.459 0.800 0.600 CA 0.982 Z: 11 15.440 1.956 0.562 0.850 1.000 0.500 CA 1.183 11 residues pruned to eliminate duplicates Z: 18 10.043 1.830 0.325 0.500 0.882 0.412 CB 1.139 21 residues pruned to eliminate duplicates Z: 10 2.569 1.242 0.631 0.207 0.889 0.444 CB 0.673 Z: 7 2.289 1.366 0.034 0.507 0.667 0.500 C 0.985 7 residues pruned to eliminate duplicates Z: 6 3.166 1.620 0.577 0.294 0.600 0.400 CB 1.163 Z: 53 20.192 1.946 0.263 0.497 0.827 0.462 CB 1.382 56 residues pruned to eliminate duplicates Z: 9 4.163 1.574 0.177 0.323 1.000 0.750 CB 0.966 9 residues pruned to eliminate duplicates Z: 9 4.248 1.496 -0.015 0.336 1.000 0.625 CB 1.219 9 residues pruned to eliminate duplicates Z: 13 8.658 1.630 0.294 0.581 0.917 0.500 CB 1.196 8 residues pruned to eliminate duplicates Z: 8 4.151 1.356 0.328 0.544 0.857 0.714 N 0.973 Z: 8 2.962 1.841 0.098 0.150 0.714 0.429 CB 1.191 8 residues pruned to eliminate duplicates Z: 8 2.551 1.306 0.563 0.348 0.571 0.286 CA 0.974 7 1.803 1.292 -0.023 0.199 0.833 0.333 C 1.000 ? Z: 11 12.581 1.880 0.489 0.805 1.000 0.400 CB 1.090 11 residues pruned to eliminate duplicates Z: 30 11.060 1.812 0.082 0.448 0.931 0.552 CA 1.187 30 residues pruned to eliminate duplicates Z: 6 4.224 1.655 0.745 0.444 0.800 0.800 CB 0.866 Z: 15 11.838 2.080 0.336 0.378 0.786 0.429 CB 1.650 15 residues pruned to eliminate duplicates Z: 8 2.781 1.651 0.041 0.357 0.714 0.429 CB 0.998 8 residues pruned to eliminate duplicates Z: 8 4.987 1.625 0.293 0.432 0.857 0.714 CA 1.123 Z: 14 9.668 1.934 0.155 0.501 0.846 0.308 CA 1.418 14 residues pruned to eliminate duplicates Z: 7 2.231 1.356 0.577 0.392 0.667 0.500 N 0.717 Z: 9 3.934 1.540 0.170 0.451 0.750 0.375 CB 1.082 Z: 6 2.939 1.432 0.629 0.297 0.800 0.400 CA 0.883 Z: 14 11.544 1.711 0.421 0.801 0.923 0.538 CB 1.097 15 residues pruned to eliminate duplicates Z: 6 3.372 1.466 0.655 0.444 0.800 0.800 CB 0.822 Z: 7 2.983 1.287 0.185 0.358 1.000 0.167 CB 0.931 7 1.744 1.214 0.411 0.249 0.667 0.333 C 0.832 ? 6 1.614 1.303 0.413 0.442 0.600 0.600 CB 0.694 ? Z: 6 2.556 1.018 0.567 0.731 0.800 0.600 CA 0.728 Z: 8 3.427 1.347 0.515 0.514 0.714 0.714 N 0.876 Z: 7 3.366 1.413 0.274 0.418 0.833 0.333 CB 0.997 Z: 9 6.271 1.650 0.300 0.475 1.000 0.625 CB 1.059 8 residues pruned to eliminate duplicates Z: 13 11.239 1.915 0.437 0.451 0.917 0.583 CA 1.352 13 residues pruned to eliminate duplicates Z: 6 3.709 1.729 0.242 0.291 0.800 0.600 CB 1.220 5 residues pruned to eliminate duplicates Z: 47 14.158 1.836 0.310 0.443 0.848 0.261 CB 1.086 47 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.515 1.468 0.789 0.464 0.667 0.667 CB 1.092 7 residues pruned to eliminate duplicates Z: 10 8.739 1.665 0.433 0.693 0.778 0.444 CB 1.316 10 residues pruned to eliminate duplicates Z: 9 7.102 1.851 0.332 0.279 0.875 0.375 CA 1.494 11 residues pruned to eliminate duplicates Z: 6 2.866 1.185 0.688 0.297 1.000 0.400 CA 0.804 6 residues pruned to eliminate duplicates Z: 13 7.391 1.838 0.473 0.191 0.750 0.417 N 1.521 9 residues pruned to eliminate duplicates Z: 6 4.645 1.654 0.571 0.291 0.800 0.600 CA 1.263 8 residues pruned to eliminate duplicates Z: 8 5.713 1.759 0.403 0.366 0.714 0.286 CA 1.414 8 residues pruned to eliminate duplicates Z: 18 14.710 2.066 0.425 0.367 0.941 0.529 CB 1.484 20 residues pruned to eliminate duplicates Z: 7 7.807 1.681 0.825 0.300 1.000 0.500 O 1.299 7 residues pruned to eliminate duplicates Z: 23 10.702 1.907 0.326 0.254 0.818 0.455 CB 1.462 23 residues pruned to eliminate duplicates Z: 22 10.826 2.000 0.371 0.285 0.714 0.381 CB 1.536 22 residues pruned to eliminate duplicates Z: 23 13.871 1.933 0.540 0.339 0.818 0.500 CB 1.448 18 residues pruned to eliminate duplicates Z: 7 6.205 2.014 0.151 0.541 0.833 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 18 12.191 2.071 0.405 0.347 0.824 0.412 CB 1.457 18 residues pruned to eliminate duplicates Z: 19 13.521 2.013 0.484 0.378 0.778 0.444 CB 1.562 19 residues pruned to eliminate duplicates Z: 6 5.148 1.984 0.567 0.381 1.000 0.400 CA 0.840 4 residues pruned to eliminate duplicates Z: 6 7.503 1.879 0.457 0.633 1.000 0.800 CA 1.082 6 residues pruned to eliminate duplicates Z: 9 6.217 1.872 0.332 0.343 0.875 0.500 CB 1.195 11 residues pruned to eliminate duplicates Z: 9 7.483 1.795 0.711 0.613 0.625 0.500 N 1.239 12 residues pruned to eliminate duplicates Z: 8 9.374 1.802 0.895 0.560 0.857 0.714 CB 1.142 14 residues pruned to eliminate duplicates Z: 17 11.991 1.709 0.360 0.601 0.938 0.438 N 1.249 16 residues pruned to eliminate duplicates Z: 9 8.561 1.646 0.371 0.718 1.000 0.250 CB 1.101 9 residues pruned to eliminate duplicates Z: 22 12.140 1.830 0.314 0.528 0.952 0.619 CA 1.125 22 residues pruned to eliminate duplicates Z: 16 8.964 1.798 0.112 0.595 0.800 0.400 CB 1.322 16 residues pruned to eliminate duplicates Z: 16 9.305 1.791 0.151 0.537 0.867 0.667 CA 1.296 16 residues pruned to eliminate duplicates Z: 17 14.427 1.739 0.635 0.810 1.000 0.625 CA 0.968 17 residues pruned to eliminate duplicates Z: 38 16.445 1.770 0.389 0.566 0.838 0.541 CB 1.231 38 residues pruned to eliminate duplicates Z: 15 21.064 1.880 0.714 0.848 1.000 0.571 CA 1.296 15 residues pruned to eliminate duplicates Z: 63 25.187 1.917 0.327 0.576 0.871 0.484 CA 1.342 63 residues pruned to eliminate duplicates Z: 8 6.026 1.838 0.384 0.525 1.000 0.571 CA 0.873 8 residues pruned to eliminate duplicates Z: 23 12.753 1.848 0.517 0.398 0.955 0.636 CA 1.132 23 residues pruned to eliminate duplicates Z: 44 17.465 1.917 0.247 0.481 0.907 0.419 CB 1.252 44 residues pruned to eliminate duplicates Z: 9 8.911 1.837 0.283 0.581 1.000 0.750 CA 1.237 9 residues pruned to eliminate duplicates Z: 22 13.284 1.867 0.353 0.477 0.952 0.619 CB 1.233 22 residues pruned to eliminate duplicates Z: 41 14.667 1.893 0.135 0.417 0.875 0.450 CB 1.346 41 residues pruned to eliminate duplicates Z: 19 12.536 1.825 0.472 0.386 1.000 0.611 CA 1.241 19 residues pruned to eliminate duplicates Z: 32 13.823 1.987 0.088 0.430 0.871 0.387 CA 1.417 32 residues pruned to eliminate duplicates Z: 23 14.627 1.908 0.311 0.508 0.909 0.591 CA 1.360 23 residues pruned to eliminate duplicates Z: 33 14.119 1.914 0.182 0.437 0.875 0.438 CA 1.346 33 residues pruned to eliminate duplicates Z: 33 14.521 1.848 0.400 0.413 0.875 0.406 CA 1.242 33 residues pruned to eliminate duplicates Z: 17 8.659 1.916 0.289 0.374 0.812 0.562 CA 1.235 17 residues pruned to eliminate duplicates Z: 13 12.058 1.972 0.274 0.461 1.000 0.500 CA 1.442 13 residues pruned to eliminate duplicates Z: 49 18.658 1.918 0.183 0.450 0.938 0.458 CB 1.333 49 residues pruned to eliminate duplicates Z: 28 15.138 1.901 0.388 0.509 0.852 0.593 CB 1.284 28 residues pruned to eliminate duplicates Z: 13 9.504 1.887 0.294 0.381 1.000 0.583 CA 1.276 13 residues pruned to eliminate duplicates Z: 30 13.789 1.935 0.313 0.390 0.828 0.345 CB 1.368 30 residues pruned to eliminate duplicates Z: 18 11.667 1.871 0.421 0.380 0.941 0.588 CB 1.284 18 residues pruned to eliminate duplicates Z: 14 11.552 1.903 0.347 0.434 1.000 0.692 CA 1.337 14 residues pruned to eliminate duplicates Z: 31 16.161 1.884 0.318 0.496 0.900 0.467 CB 1.324 31 residues pruned to eliminate duplicates Z: 36 15.452 1.933 0.232 0.446 0.857 0.457 CB 1.352 36 residues pruned to eliminate duplicates Z: 34 14.461 1.910 0.332 0.420 0.879 0.424 CB 1.223 34 residues pruned to eliminate duplicates Z: 30 12.221 1.887 0.258 0.389 0.793 0.379 CB 1.356 30 residues pruned to eliminate duplicates Z: 15 12.555 2.100 0.107 0.560 0.857 0.429 CA 1.589 15 residues pruned to eliminate duplicates Z: 33 13.808 1.895 0.318 0.365 0.812 0.344 CB 1.390 33 residues pruned to eliminate duplicates Z: 28 11.565 1.994 0.181 0.385 0.852 0.444 CB 1.254 28 residues pruned to eliminate duplicates Z: 36 13.912 1.901 0.272 0.368 0.800 0.400 CA 1.400 36 residues pruned to eliminate duplicates Z: 26 12.413 2.010 0.169 0.397 0.880 0.320 CB 1.337 26 residues pruned to eliminate duplicates Z: 32 14.445 1.961 0.229 0.392 0.839 0.323 CB 1.440 32 residues pruned to eliminate duplicates Z: 33 16.025 1.884 0.349 0.494 0.812 0.312 CB 1.380 33 residues pruned to eliminate duplicates Z: 12 9.187 1.993 0.088 0.386 0.909 0.545 CB 1.587 12 residues pruned to eliminate duplicates Z: 35 13.613 1.824 0.415 0.391 0.882 0.412 CB 1.151 35 residues pruned to eliminate duplicates Z: 30 14.140 1.962 0.298 0.424 0.793 0.310 CA 1.407 30 residues pruned to eliminate duplicates Z: 20 9.655 1.954 0.101 0.448 0.789 0.263 CA 1.377 20 residues pruned to eliminate duplicates Z: 42 18.208 1.945 0.223 0.513 0.902 0.512 CB 1.308 42 residues pruned to eliminate duplicates Z: 43 18.734 1.918 0.305 0.480 0.929 0.381 CB 1.269 43 residues pruned to eliminate duplicates Z: 29 15.480 1.939 0.274 0.590 0.821 0.500 CA 1.323 29 residues pruned to eliminate duplicates Z: 13 7.914 1.797 0.417 0.445 0.750 0.167 CB 1.266 13 residues pruned to eliminate duplicates Z: 10 5.370 1.756 0.499 0.299 0.778 0.333 CB 1.095 10 residues pruned to eliminate duplicates Z: 42 17.389 1.946 0.409 0.492 0.756 0.366 CA 1.320 42 residues pruned to eliminate duplicates Z: 42 20.645 1.954 0.456 0.494 0.829 0.366 CB 1.374 42 residues pruned to eliminate duplicates Z: 38 16.299 1.916 0.401 0.411 0.838 0.459 CB 1.307 38 residues pruned to eliminate duplicates Z: 27 16.189 1.913 0.552 0.549 0.731 0.231 CB 1.394 27 residues pruned to eliminate duplicates Z: 13 17.787 1.905 0.811 0.717 1.000 0.500 CA 1.223 13 residues pruned to eliminate duplicates Z: 25 16.200 1.919 0.416 0.580 0.875 0.333 CA 1.287 25 residues pruned to eliminate duplicates Z: 16 12.912 1.969 0.491 0.625 0.800 0.333 CB 1.262 16 residues pruned to eliminate duplicates Z: 16 9.249 1.809 0.695 0.621 0.667 0.267 CB 1.042 16 residues pruned to eliminate duplicates Z: 31 18.599 1.928 0.498 0.549 0.800 0.267 CA 1.401 31 residues pruned to eliminate duplicates Z: 27 13.351 1.849 0.448 0.563 0.769 0.308 CB 1.196 26 residues pruned to eliminate duplicates 113 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 11 D: 20 E: 68 CC for partial structure against native data = 18.15 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.359, Connect. = 0.613 for dens.mod. cycle 1 = 0.300, Contrast = 0.417, Connect. = 0.642 for dens.mod. cycle 2 = 0.300, Contrast = 0.464, Connect. = 0.675 for dens.mod. cycle 3 = 0.300, Contrast = 0.454, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.450, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.447, Connect. = 0.675 for dens.mod. cycle 6 = 0.300, Contrast = 0.448, Connect. = 0.678 for dens.mod. cycle 7 = 0.300, Contrast = 0.447, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.448, Connect. = 0.681 for dens.mod. cycle 9 = 0.300, Contrast = 0.449, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1829 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 235 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 12.141 1.923 0.263 0.375 0.952 0.333 CB 1.308 B: 20 10.963 1.911 0.504 0.293 0.789 0.526 CB 1.399 C: 53 19.347 1.877 0.282 0.433 0.885 0.346 CB 1.350 26 residues pruned to eliminate duplicates D: 6 3.578 1.628 0.191 0.468 0.800 0.800 CB 1.066 E: 7 3.477 1.643 -0.212 0.868 1.000 0.833 CA 0.801 7 residues pruned to eliminate duplicates F: 7 4.639 1.661 0.485 0.327 0.667 0.333 CB 1.393 G: 6 2.548 1.843 0.123 0.295 0.600 0.400 CB 1.155 6 residues pruned to eliminate duplicates H: 16 14.854 1.795 0.319 0.815 1.000 0.800 CA 1.232 18 residues pruned to eliminate duplicates I: 15 11.145 1.984 0.425 0.395 0.857 0.500 CB 1.373 14 residues pruned to eliminate duplicates J: 12 14.028 1.848 0.497 0.836 1.000 0.727 CB 1.145 K: 11 11.288 1.916 0.244 0.894 1.000 0.700 CA 1.075 11 residues pruned to eliminate duplicates L: 6 5.338 1.687 0.313 0.461 0.800 0.800 N 1.402 6 1.461 1.516 -0.087 0.298 0.600 0.600 CB 0.985 ? M: 17 5.290 1.731 0.077 0.361 0.812 0.625 CB 1.014 17 residues pruned to eliminate duplicates N: 10 5.981 1.877 0.122 0.274 0.778 0.444 CA 1.573 10 residues pruned to eliminate duplicates O: 17 15.757 1.692 0.752 0.774 0.875 0.375 CB 1.192 17 residues pruned to eliminate duplicates P: 31 14.328 1.859 0.316 0.447 0.900 0.367 CB 1.254 31 residues pruned to eliminate duplicates Q: 13 12.477 2.046 0.387 0.379 0.917 0.583 CB 1.576 13 residues pruned to eliminate duplicates R: 11 11.250 1.964 0.171 0.849 0.900 0.800 CA 1.274 11 residues pruned to eliminate duplicates S: 10 7.874 1.884 0.467 0.478 0.778 0.556 CB 1.248 10 residues pruned to eliminate duplicates T: 9 6.609 1.619 0.487 0.451 0.875 0.500 N 1.165 6 residues pruned to eliminate duplicates U: 11 10.082 1.833 0.125 0.815 1.000 0.700 CA 1.176 11 residues pruned to eliminate duplicates V: 9 7.741 1.611 0.810 0.733 0.750 0.500 CB 1.015 9 residues pruned to eliminate duplicates W: 9 5.177 1.521 0.099 0.711 0.750 0.625 CB 1.206 7 residues pruned to eliminate duplicates X: 11 16.824 1.990 0.564 0.869 1.000 0.600 CA 1.248 11 residues pruned to eliminate duplicates Y: 16 10.184 1.770 0.384 0.744 1.000 0.733 CA 0.862 16 residues pruned to eliminate duplicates Z: 15 12.110 1.659 0.488 0.767 0.929 0.714 CB 1.114 15 residues pruned to eliminate duplicates Z: 11 13.872 1.868 0.592 0.812 1.000 0.800 CA 1.125 11 residues pruned to eliminate duplicates Z: 8 5.182 1.444 0.214 0.574 0.857 0.714 C 1.214 8 residues pruned to eliminate duplicates Z: 8 5.870 1.628 0.398 0.425 0.857 0.429 CB 1.229 Z: 11 12.310 1.914 0.357 0.799 1.000 0.700 CA 1.154 11 residues pruned to eliminate duplicates Z: 8 7.895 1.758 0.266 0.760 1.000 0.571 CB 1.065 8 residues pruned to eliminate duplicates Z: 9 8.915 2.030 0.345 0.340 0.875 0.500 CA 1.572 9 residues pruned to eliminate duplicates Z: 6 4.767 1.415 0.867 0.428 0.800 0.600 N 1.087 Z: 10 3.870 1.555 0.272 0.283 0.778 0.333 N 1.071 Z: 8 9.267 1.753 0.470 0.728 0.857 0.857 CB 1.290 8 residues pruned to eliminate duplicates Z: 6 3.159 1.685 0.311 0.269 0.600 0.600 CA 1.385 Z: 6 2.010 1.536 0.317 0.533 0.800 0.400 CB 0.538 Z: 6 2.067 1.358 0.410 0.508 0.800 0.400 C 0.599 Z: 11 13.274 1.949 0.370 0.810 0.900 0.600 CB 1.333 11 residues pruned to eliminate duplicates Z: 9 3.620 1.677 0.114 0.398 0.875 0.500 CB 0.872 Z: 8 4.288 1.693 0.395 0.431 0.571 0.571 N 1.290 8 residues pruned to eliminate duplicates Z: 9 4.999 1.441 0.353 0.342 0.875 0.750 CB 1.230 6 residues pruned to eliminate duplicates Z: 7 4.052 1.476 0.341 0.471 0.833 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 29 14.808 1.896 0.439 0.448 0.786 0.500 CA 1.377 29 residues pruned to eliminate duplicates Z: 6 3.728 1.474 1.032 0.375 0.800 0.600 CA 0.795 Z: 13 10.732 1.922 0.205 0.370 0.917 0.583 CA 1.678 13 residues pruned to eliminate duplicates Z: 17 11.779 1.654 0.312 0.662 1.000 0.750 CB 1.168 15 residues pruned to eliminate duplicates Z: 6 3.343 1.385 0.264 0.488 1.000 0.400 CB 0.864 6 1.686 1.256 0.793 0.537 0.800 0.600 CB 0.404 ? Z: 12 12.972 1.847 0.360 0.882 0.909 0.727 CA 1.240 12 residues pruned to eliminate duplicates Z: 8 2.551 1.685 0.391 0.287 0.714 0.571 CB 0.732 Z: 6 3.880 1.487 0.175 0.704 0.800 0.800 CB 1.030 Z: 10 7.370 1.906 0.179 0.243 0.889 0.444 N 1.654 Z: 12 4.359 1.673 0.301 0.264 0.818 0.455 CA 0.967 12 residues pruned to eliminate duplicates Z: 11 5.182 1.754 0.283 0.333 0.800 0.500 CA 1.094 11 residues pruned to eliminate duplicates Z: 6 2.036 1.193 0.774 0.525 0.600 0.400 CB 0.699 Z: 28 13.890 1.857 0.289 0.477 0.889 0.444 CB 1.285 28 residues pruned to eliminate duplicates Z: 6 2.238 1.329 0.611 0.505 1.000 0.600 CA 0.465 6 residues pruned to eliminate duplicates Z: 6 2.143 1.405 0.284 0.349 1.000 0.600 CB 0.626 6 residues pruned to eliminate duplicates Z: 12 2.641 1.404 0.089 0.289 0.818 0.455 CB 0.807 Z: 6 2.704 1.794 -0.159 0.362 0.800 0.400 CA 1.162 6 residues pruned to eliminate duplicates Z: 7 3.167 1.368 0.354 0.361 0.833 0.500 CA 0.973 Z: 10 6.780 1.772 0.160 0.360 0.889 0.333 CB 1.439 10 residues pruned to eliminate duplicates Z: 19 8.371 1.981 0.106 0.380 0.722 0.222 CB 1.416 14 residues pruned to eliminate duplicates 7 1.847 1.514 0.054 0.249 0.833 0.167 CB 0.757 ? Using tripeptides from previous cycle as seeds Z: 8 6.883 1.569 0.510 0.533 0.857 0.429 CA 1.241 10 residues pruned to eliminate duplicates 6 1.892 1.283 0.535 0.231 0.800 0.600 CB 0.735 ? Z: 6 3.749 1.550 0.054 0.401 1.000 0.600 CB 1.139 Z: 7 6.000 1.602 0.262 0.443 1.000 0.167 CB 1.284 3 residues pruned to eliminate duplicates Z: 6 3.889 1.690 0.407 0.292 0.800 0.400 N 1.155 16 residues pruned to eliminate duplicates Z: 14 5.978 1.817 0.440 0.163 0.692 0.385 CB 1.380 13 residues pruned to eliminate duplicates Z: 6 6.394 1.656 0.519 0.576 0.800 0.200 N 1.321 Z: 6 2.356 1.499 0.183 0.314 0.600 0.200 CB 1.217 6 residues pruned to eliminate duplicates Z: 23 11.917 1.927 0.353 0.332 0.864 0.364 CB 1.356 27 residues pruned to eliminate duplicates Z: 9 8.777 1.661 0.399 0.539 1.000 0.500 C 1.285 9 residues pruned to eliminate duplicates Z: 28 13.332 1.925 0.383 0.311 0.815 0.481 CB 1.459 23 residues pruned to eliminate duplicates Z: 6 3.372 1.794 0.126 0.237 0.800 0.600 CB 1.266 6 residues pruned to eliminate duplicates Z: 24 9.766 1.907 0.352 0.233 0.739 0.435 CB 1.458 24 residues pruned to eliminate duplicates Z: 24 10.431 1.873 0.482 0.284 0.696 0.304 CB 1.437 24 residues pruned to eliminate duplicates Z: 21 11.764 1.954 0.503 0.354 0.800 0.350 CB 1.311 21 residues pruned to eliminate duplicates Z: 15 12.078 2.060 0.432 0.406 0.857 0.571 CB 1.410 15 residues pruned to eliminate duplicates Z: 11 6.334 1.925 0.259 0.349 0.700 0.600 N 1.390 21 residues pruned to eliminate duplicates Z: 10 7.339 1.928 0.266 0.430 0.778 0.444 N 1.386 35 residues pruned to eliminate duplicates Z: 6 2.780 1.475 0.305 0.383 0.600 0.600 CA 1.220 6 residues pruned to eliminate duplicates Z: 18 11.598 1.748 0.357 0.503 0.941 0.412 CA 1.256 18 residues pruned to eliminate duplicates Z: 8 3.495 1.931 0.043 0.271 0.714 0.286 N 1.191 8 residues pruned to eliminate duplicates Z: 10 4.240 1.866 0.108 0.219 0.778 0.333 N 1.223 10 residues pruned to eliminate duplicates Z: 20 10.631 1.760 0.240 0.461 0.947 0.474 CB 1.227 20 residues pruned to eliminate duplicates Z: 16 11.794 1.671 0.578 0.538 0.933 0.467 CA 1.192 16 residues pruned to eliminate duplicates Z: 17 11.649 1.761 0.388 0.568 0.875 0.625 CB 1.275 17 residues pruned to eliminate duplicates Z: 17 10.307 1.754 0.403 0.514 0.875 0.500 CB 1.180 17 residues pruned to eliminate duplicates Z: 15 9.932 1.724 0.528 0.469 0.929 0.429 CB 1.121 15 residues pruned to eliminate duplicates Z: 15 12.440 1.847 0.452 0.618 0.857 0.571 CB 1.295 15 residues pruned to eliminate duplicates Z: 17 10.735 1.795 0.244 0.545 0.875 0.625 CB 1.315 17 residues pruned to eliminate duplicates Z: 17 10.282 1.823 0.483 0.549 0.812 0.438 CB 1.116 17 residues pruned to eliminate duplicates Z: 18 7.651 1.650 0.260 0.302 0.941 0.412 CB 1.182 18 residues pruned to eliminate duplicates Z: 65 25.300 1.899 0.393 0.505 0.891 0.531 CA 1.336 71 residues pruned to eliminate duplicates Z: 15 13.306 1.808 0.573 0.831 0.786 0.429 CA 1.196 20 residues pruned to eliminate duplicates Z: 16 17.054 1.808 0.649 0.831 0.933 0.533 CB 1.188 16 residues pruned to eliminate duplicates Z: 29 11.124 1.809 0.408 0.383 0.821 0.500 CA 1.138 29 residues pruned to eliminate duplicates Z: 34 15.949 1.796 0.338 0.581 0.909 0.606 CA 1.175 34 residues pruned to eliminate duplicates Z: 24 13.880 1.836 0.372 0.504 0.957 0.565 CA 1.196 24 residues pruned to eliminate duplicates Z: 40 16.213 1.946 0.336 0.412 0.821 0.436 CB 1.335 40 residues pruned to eliminate duplicates Z: 28 14.746 1.985 0.243 0.417 0.889 0.519 CB 1.411 28 residues pruned to eliminate duplicates Z: 13 9.412 1.947 0.282 0.428 0.917 0.500 CA 1.280 13 residues pruned to eliminate duplicates Z: 19 11.771 1.779 0.596 0.412 0.889 0.500 CB 1.206 19 residues pruned to eliminate duplicates Z: 25 12.580 1.846 0.267 0.478 0.917 0.583 CB 1.224 25 residues pruned to eliminate duplicates Z: 42 17.268 1.906 0.353 0.405 0.902 0.415 CB 1.280 42 residues pruned to eliminate duplicates Z: 19 7.296 1.757 0.299 0.387 0.889 0.611 CB 0.957 19 residues pruned to eliminate duplicates Z: 36 11.204 1.876 0.223 0.357 0.800 0.457 CB 1.204 36 residues pruned to eliminate duplicates Z: 41 16.503 1.920 0.264 0.428 0.875 0.500 CB 1.323 41 residues pruned to eliminate duplicates Z: 13 11.388 1.946 0.340 0.452 1.000 0.667 CA 1.324 13 residues pruned to eliminate duplicates Z: 17 10.489 1.892 0.210 0.473 1.000 0.562 CA 1.177 17 residues pruned to eliminate duplicates Z: 31 11.163 1.911 0.063 0.399 0.867 0.367 CB 1.288 31 residues pruned to eliminate duplicates Z: 29 13.847 1.876 0.313 0.396 0.893 0.750 CA 1.328 29 residues pruned to eliminate duplicates Z: 27 11.245 1.922 0.221 0.384 0.846 0.346 CA 1.256 27 residues pruned to eliminate duplicates Z: 35 13.464 1.907 0.351 0.382 0.824 0.471 CA 1.234 35 residues pruned to eliminate duplicates Z: 29 10.586 1.926 0.259 0.382 0.714 0.286 CA 1.309 29 residues pruned to eliminate duplicates Z: 37 16.392 1.934 0.308 0.468 0.889 0.528 CA 1.255 37 residues pruned to eliminate duplicates Z: 29 11.138 1.940 0.237 0.385 0.821 0.429 CB 1.207 29 residues pruned to eliminate duplicates Z: 38 14.993 1.939 0.095 0.486 0.865 0.459 CB 1.362 38 residues pruned to eliminate duplicates Z: 41 17.616 1.911 0.212 0.477 0.925 0.475 CA 1.331 41 residues pruned to eliminate duplicates Z: 51 19.636 1.939 0.230 0.476 0.860 0.500 CB 1.387 51 residues pruned to eliminate duplicates Z: 28 11.572 1.966 0.178 0.388 0.815 0.296 CB 1.329 28 residues pruned to eliminate duplicates Z: 53 20.504 1.916 0.273 0.498 0.865 0.462 CA 1.349 53 residues pruned to eliminate duplicates Z: 25 10.203 1.917 0.259 0.379 0.792 0.292 CB 1.239 25 residues pruned to eliminate duplicates Z: 26 13.667 1.986 0.360 0.421 0.760 0.280 CA 1.445 26 residues pruned to eliminate duplicates Z: 26 13.070 2.001 0.260 0.395 0.880 0.280 CB 1.316 26 residues pruned to eliminate duplicates Z: 16 10.277 2.019 0.254 0.447 0.800 0.267 CB 1.383 16 residues pruned to eliminate duplicates Z: 26 11.049 1.992 0.121 0.378 0.800 0.280 CB 1.408 26 residues pruned to eliminate duplicates Z: 29 20.065 1.944 0.358 0.594 0.964 0.357 CA 1.361 29 residues pruned to eliminate duplicates Z: 17 13.075 2.054 0.125 0.493 0.875 0.125 CB 1.628 17 residues pruned to eliminate duplicates Z: 23 18.891 1.938 0.414 0.669 0.909 0.318 CB 1.383 23 residues pruned to eliminate duplicates Z: 14 14.157 1.897 0.472 0.786 0.846 0.462 CA 1.292 14 residues pruned to eliminate duplicates Z: 25 15.812 1.920 0.352 0.598 0.792 0.292 CB 1.431 25 residues pruned to eliminate duplicates Z: 29 15.179 1.922 0.442 0.561 0.750 0.429 CA 1.301 29 residues pruned to eliminate duplicates Z: 64 21.680 1.907 0.285 0.479 0.857 0.476 CB 1.328 64 residues pruned to eliminate duplicates Z: 20 11.527 1.823 0.434 0.585 0.737 0.316 CA 1.265 20 residues pruned to eliminate duplicates Z: 37 18.452 1.959 0.300 0.492 0.889 0.306 CB 1.369 37 residues pruned to eliminate duplicates Z: 24 18.600 1.990 0.389 0.623 0.913 0.478 CA 1.369 24 residues pruned to eliminate duplicates Z: 29 15.199 1.947 0.351 0.558 0.750 0.321 CB 1.376 29 residues pruned to eliminate duplicates Z: 12 16.180 1.928 0.688 0.814 1.000 0.545 CA 1.141 12 residues pruned to eliminate duplicates Z: 38 16.391 1.898 0.477 0.479 0.784 0.378 CB 1.252 38 residues pruned to eliminate duplicates Z: 43 21.391 1.956 0.343 0.549 0.905 0.429 CB 1.323 43 residues pruned to eliminate duplicates Z: 11 14.511 1.945 0.427 0.835 1.000 0.400 CA 1.238 11 residues pruned to eliminate duplicates Z: 12 14.090 1.937 0.460 0.790 0.909 0.545 CB 1.280 12 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 7 D: 10 E: 60 CC for partial structure against native data = 15.51 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.369, Connect. = 0.607 for dens.mod. cycle 1 = 0.300, Contrast = 0.427, Connect. = 0.637 for dens.mod. cycle 2 = 0.300, Contrast = 0.471, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.459, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.454, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.450, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.450, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.449, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.449, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.449, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1822 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 235 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.338 1.602 -0.137 0.760 1.000 0.833 CA 0.783 B: 17 6.110 1.683 0.320 0.215 0.750 0.250 CB 1.282 C: 11 9.130 2.056 0.226 0.429 0.900 0.400 CB 1.370 D: 8 4.556 1.657 0.504 0.369 0.857 0.714 CA 0.928 E: 52 17.612 1.876 0.356 0.429 0.784 0.373 CB 1.330 19 residues pruned to eliminate duplicates F: 9 5.324 1.821 0.258 0.395 0.750 0.500 CB 1.224 G: 8 8.437 1.851 0.213 0.823 0.857 0.571 N 1.252 7 residues pruned to eliminate duplicates H: 14 16.694 1.793 0.455 0.873 1.000 0.769 CA 1.292 10 residues pruned to eliminate duplicates I: 6 4.446 1.989 0.315 0.471 0.800 0.400 CA 0.979 J: 17 15.369 1.843 0.621 0.809 0.938 0.688 CA 1.048 26 residues pruned to eliminate duplicates K: 17 15.750 1.818 0.651 0.828 0.938 0.750 CA 1.053 17 residues pruned to eliminate duplicates L: 9 4.731 1.565 0.584 0.409 0.750 0.625 CB 0.990 M: 9 5.458 1.567 0.879 0.407 0.750 0.375 CB 0.963 9 residues pruned to eliminate duplicates N: 9 4.504 1.601 0.427 0.290 0.750 0.625 CB 1.177 O: 15 13.767 1.822 0.357 0.831 0.929 0.429 CB 1.204 15 residues pruned to eliminate duplicates P: 7 9.628 1.941 0.276 0.597 1.000 0.667 N 1.447 Q: 26 13.529 1.933 0.505 0.412 0.840 0.440 CA 1.214 26 residues pruned to eliminate duplicates R: 13 11.001 1.826 0.563 0.827 0.750 0.583 CB 1.118 13 residues pruned to eliminate duplicates S: 8 6.846 1.697 0.563 0.492 0.857 0.571 N 1.147 7 residues pruned to eliminate duplicates T: 6 4.117 1.583 0.191 0.768 0.800 0.400 CA 0.963 6 residues pruned to eliminate duplicates U: 11 17.273 2.044 0.485 0.867 1.000 0.600 CB 1.317 11 residues pruned to eliminate duplicates V: 14 13.435 1.845 0.277 0.893 0.923 0.846 CA 1.229 13 residues pruned to eliminate duplicates W: 17 13.421 1.901 0.367 0.453 0.938 0.438 CB 1.446 17 residues pruned to eliminate duplicates X: 8 8.660 2.026 0.196 0.501 0.857 0.286 CA 1.575 8 residues pruned to eliminate duplicates Y: 13 13.588 1.806 0.236 0.900 1.000 1.000 N 1.255 13 residues pruned to eliminate duplicates Z: 8 5.923 1.302 0.896 0.495 0.857 0.429 CB 1.063 Z: 12 15.816 1.922 0.385 0.861 1.000 0.545 CB 1.316 12 residues pruned to eliminate duplicates Z: 6 2.074 1.725 0.754 0.100 0.800 0.200 CB 0.639 Z: 11 12.644 1.939 0.575 0.840 0.800 0.600 CA 1.221 11 residues pruned to eliminate duplicates 6 0.338 1.570 -0.044 0.471 0.600 0.400 CB 0.173 ? Z: 12 13.900 1.885 0.410 0.875 0.909 0.455 CA 1.261 12 residues pruned to eliminate duplicates Z: 6 3.218 1.564 0.236 0.489 0.800 0.800 CA 0.942 Z: 15 6.531 1.543 0.253 0.338 1.000 0.500 CB 1.078 9 residues pruned to eliminate duplicates Z: 7 6.175 1.887 -0.015 0.605 1.000 0.833 N 1.228 7 residues pruned to eliminate duplicates Z: 8 5.325 1.668 0.170 0.506 0.857 0.429 CA 1.195 Z: 13 7.042 1.657 0.115 0.837 0.750 0.417 CA 1.097 19 residues pruned to eliminate duplicates Z: 13 17.614 1.935 0.447 0.830 1.000 0.583 CA 1.366 13 residues pruned to eliminate duplicates Z: 23 10.777 1.809 0.296 0.355 0.909 0.500 CB 1.261 23 residues pruned to eliminate duplicates Z: 11 10.485 1.806 0.432 0.839 0.900 0.500 CA 1.064 11 residues pruned to eliminate duplicates Z: 6 3.973 1.528 0.054 0.468 1.000 0.600 CA 1.141 Z: 7 3.741 1.640 0.033 0.437 1.000 0.667 CB 0.962 Z: 13 6.888 1.630 0.244 0.371 0.833 0.333 CB 1.351 Z: 39 18.953 1.931 0.344 0.462 0.868 0.421 CB 1.418 39 residues pruned to eliminate duplicates Z: 7 4.105 1.333 0.486 0.696 0.833 0.500 C 0.849 Z: 8 4.096 1.799 0.180 0.709 0.714 0.286 CB 0.845 8 residues pruned to eliminate duplicates Z: 7 2.504 1.575 0.316 0.249 0.833 0.500 CB 0.790 6 residues pruned to eliminate duplicates Z: 37 12.631 1.792 0.490 0.337 0.833 0.333 CB 1.130 37 residues pruned to eliminate duplicates Z: 14 7.242 1.651 0.388 0.483 0.769 0.231 CB 1.160 14 residues pruned to eliminate duplicates Z: 9 6.199 1.751 0.392 0.379 0.750 0.625 CA 1.363 9 residues pruned to eliminate duplicates Z: 8 4.387 1.515 0.229 0.452 0.857 0.714 CB 1.091 7 residues pruned to eliminate duplicates 6 1.809 1.458 0.281 0.342 0.600 0.600 O 0.857 ? Z: 6 2.508 1.380 1.048 0.356 0.600 0.400 N 0.772 Z: 33 12.931 1.796 0.357 0.334 0.875 0.438 CB 1.285 33 residues pruned to eliminate duplicates Z: 13 16.491 1.963 0.456 0.842 0.917 0.750 CB 1.353 13 residues pruned to eliminate duplicates Z: 6 5.973 1.464 0.364 0.565 1.000 0.600 CB 1.256 Z: 15 10.974 1.871 0.304 0.454 1.000 0.500 CB 1.261 15 residues pruned to eliminate duplicates Z: 9 3.966 1.413 0.425 0.409 0.875 0.375 CB 0.875 Z: 18 12.932 1.828 0.337 0.669 1.000 0.647 CA 1.097 18 residues pruned to eliminate duplicates Z: 12 9.085 1.766 0.599 0.434 0.909 0.636 CB 1.142 12 residues pruned to eliminate duplicates Z: 11 3.605 1.402 0.615 0.257 0.800 0.500 CA 0.831 11 residues pruned to eliminate duplicates Z: 7 2.085 1.534 0.388 0.353 1.000 0.667 CB 0.469 Z: 9 2.504 1.333 0.176 0.338 0.750 0.375 N 0.898 9 residues pruned to eliminate duplicates Z: 12 9.545 1.721 0.550 0.368 0.909 0.273 CB 1.367 12 residues pruned to eliminate duplicates Z: 6 2.269 1.508 0.268 0.279 0.800 0.400 CA 0.851 Z: 10 2.789 1.248 0.285 0.393 0.667 0.444 CB 0.974 Z: 18 15.246 1.872 0.599 0.535 0.941 0.647 CA 1.268 18 residues pruned to eliminate duplicates Z: 8 4.013 1.858 -0.054 0.492 0.857 0.143 CB 1.015 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.195 1.593 0.746 0.381 0.571 0.286 CB 1.132 8 residues pruned to eliminate duplicates 6 1.108 1.229 0.593 0.141 0.800 0.400 CB 0.494 ? 6 1.274 1.184 0.405 0.204 0.800 0.200 CA 0.608 ? Z: 6 2.061 1.365 0.488 0.454 0.600 0.600 CA 0.793 Z: 7 5.677 1.535 0.354 0.480 1.000 0.833 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 4.829 1.585 0.404 0.345 1.000 0.800 CB 1.149 5 residues pruned to eliminate duplicates Z: 7 5.116 1.782 0.306 0.377 0.833 0.667 N 1.229 Z: 8 7.725 1.774 0.335 0.779 0.857 0.143 CB 1.124 8 residues pruned to eliminate duplicates Z: 13 12.146 1.794 0.424 0.634 1.000 0.667 CB 1.210 12 residues pruned to eliminate duplicates Z: 15 15.238 1.930 0.450 0.820 0.857 0.500 CA 1.286 15 residues pruned to eliminate duplicates Z: 19 11.937 1.913 0.472 0.650 0.833 0.500 CA 1.043 19 residues pruned to eliminate duplicates Z: 23 8.293 1.709 0.370 0.399 0.818 0.500 CB 1.026 17 residues pruned to eliminate duplicates Z: 14 14.202 1.864 0.551 0.836 0.923 0.615 CA 1.105 14 residues pruned to eliminate duplicates Z: 20 8.330 1.678 0.444 0.487 0.789 0.579 CB 1.012 20 residues pruned to eliminate duplicates Z: 19 13.783 1.855 0.474 0.634 0.944 0.722 CA 1.109 25 residues pruned to eliminate duplicates Z: 17 10.879 1.780 0.506 0.750 0.812 0.625 CA 0.999 17 residues pruned to eliminate duplicates Z: 32 15.482 1.897 0.339 0.534 0.839 0.484 CA 1.263 32 residues pruned to eliminate duplicates Z: 13 7.797 1.878 0.331 0.418 0.917 0.500 CA 1.070 13 residues pruned to eliminate duplicates Z: 38 16.145 1.977 0.265 0.414 0.892 0.486 CA 1.302 38 residues pruned to eliminate duplicates Z: 9 5.702 1.900 0.059 0.544 1.000 0.500 CA 0.959 9 residues pruned to eliminate duplicates Z: 32 14.115 1.938 0.381 0.386 0.903 0.516 CA 1.184 32 residues pruned to eliminate duplicates Z: 42 20.570 1.946 0.373 0.438 0.927 0.463 CA 1.383 42 residues pruned to eliminate duplicates Z: 40 18.927 1.996 0.311 0.436 0.897 0.436 CB 1.379 40 residues pruned to eliminate duplicates Z: 38 19.132 2.000 0.307 0.465 0.892 0.459 CA 1.398 38 residues pruned to eliminate duplicates Z: 33 17.205 1.970 0.389 0.417 0.906 0.375 CB 1.338 33 residues pruned to eliminate duplicates Z: 23 13.858 1.919 0.324 0.480 0.955 0.773 CA 1.244 23 residues pruned to eliminate duplicates Z: 17 9.628 1.958 0.504 0.361 0.875 0.438 CA 1.085 17 residues pruned to eliminate duplicates Z: 44 17.161 1.919 0.284 0.399 0.907 0.465 CA 1.303 44 residues pruned to eliminate duplicates Z: 34 12.951 1.909 0.312 0.350 0.818 0.394 CB 1.294 34 residues pruned to eliminate duplicates Z: 25 15.677 1.926 0.300 0.500 1.000 0.542 CA 1.277 25 residues pruned to eliminate duplicates Z: 48 18.599 1.948 0.315 0.441 0.787 0.383 CB 1.430 48 residues pruned to eliminate duplicates Z: 36 15.112 1.871 0.311 0.421 0.886 0.457 CA 1.276 36 residues pruned to eliminate duplicates Z: 32 16.232 2.020 0.257 0.406 0.935 0.355 CA 1.354 32 residues pruned to eliminate duplicates Z: 28 14.461 1.967 0.158 0.418 0.963 0.370 CB 1.382 28 residues pruned to eliminate duplicates Z: 8 7.881 2.056 0.452 0.374 1.000 0.429 CB 1.141 8 residues pruned to eliminate duplicates Z: 52 19.812 1.905 0.253 0.457 0.882 0.451 CA 1.376 52 residues pruned to eliminate duplicates Z: 31 15.729 1.999 0.346 0.419 0.833 0.267 CB 1.393 31 residues pruned to eliminate duplicates Z: 44 19.855 1.924 0.428 0.410 0.884 0.488 CA 1.370 44 residues pruned to eliminate duplicates Z: 43 18.711 1.964 0.283 0.409 0.905 0.452 CB 1.393 43 residues pruned to eliminate duplicates Z: 38 20.996 1.986 0.356 0.484 0.919 0.459 CB 1.417 38 residues pruned to eliminate duplicates Z: 36 24.027 2.032 0.349 0.555 0.943 0.429 CB 1.488 37 residues pruned to eliminate duplicates Z: 8 9.029 1.787 0.512 0.570 1.000 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 34 15.199 1.958 0.228 0.429 0.848 0.364 CB 1.396 34 residues pruned to eliminate duplicates Z: 33 16.208 2.026 0.319 0.399 0.812 0.375 CB 1.468 33 residues pruned to eliminate duplicates Z: 48 17.755 1.865 0.346 0.393 0.894 0.447 CA 1.294 48 residues pruned to eliminate duplicates Z: 16 11.814 2.016 0.133 0.493 0.933 0.200 CB 1.441 16 residues pruned to eliminate duplicates Z: 35 16.624 1.995 0.287 0.425 0.912 0.441 CB 1.317 35 residues pruned to eliminate duplicates Z: 15 12.054 1.998 0.340 0.412 0.857 0.214 CB 1.539 15 residues pruned to eliminate duplicates Z: 30 17.805 1.961 0.269 0.555 0.897 0.448 CB 1.405 30 residues pruned to eliminate duplicates Z: 26 16.969 1.880 0.297 0.607 0.880 0.400 CB 1.429 26 residues pruned to eliminate duplicates Z: 43 20.089 1.949 0.270 0.552 0.833 0.500 CB 1.429 43 residues pruned to eliminate duplicates Z: 26 16.338 1.981 0.397 0.528 0.880 0.240 CB 1.304 26 residues pruned to eliminate duplicates Z: 25 14.700 1.947 0.238 0.585 0.833 0.333 CB 1.376 25 residues pruned to eliminate duplicates Z: 17 13.693 1.936 0.431 0.597 0.875 0.375 CB 1.288 17 residues pruned to eliminate duplicates Z: 49 24.448 1.989 0.482 0.469 0.896 0.479 CB 1.378 49 residues pruned to eliminate duplicates Z: 15 14.128 1.800 0.475 0.682 1.000 0.571 CA 1.203 15 residues pruned to eliminate duplicates Z: 31 16.532 1.928 0.346 0.560 0.900 0.333 CB 1.219 31 residues pruned to eliminate duplicates Z: 23 18.542 1.931 0.477 0.699 0.955 0.409 CB 1.211 23 residues pruned to eliminate duplicates Z: 14 16.369 1.897 0.665 0.720 1.000 0.538 CB 1.178 14 residues pruned to eliminate duplicates Z: 29 18.737 1.954 0.394 0.586 0.893 0.250 CB 1.341 29 residues pruned to eliminate duplicates Z: 14 15.145 1.872 0.644 0.746 0.923 0.538 CB 1.187 14 residues pruned to eliminate duplicates Z: 39 17.266 1.928 0.379 0.465 0.868 0.316 CB 1.257 39 residues pruned to eliminate duplicates Z: 17 14.488 1.808 0.621 0.687 0.875 0.312 CB 1.190 17 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 7 D: 62 E: 12 F: 8 CC for partial structure against native data = 16.79 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.364, Connect. = 0.612 for dens.mod. cycle 1 = 0.300, Contrast = 0.417, Connect. = 0.636 for dens.mod. cycle 2 = 0.300, Contrast = 0.465, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.455, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.451, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.448, Connect. = 0.675 for dens.mod. cycle 6 = 0.300, Contrast = 0.448, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.447, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.448, Connect. = 0.681 for dens.mod. cycle 9 = 0.300, Contrast = 0.448, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1843 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 224 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 15.437 1.701 0.488 0.846 0.941 0.765 CA 1.168 B: 19 9.366 1.851 0.038 0.507 0.833 0.389 CB 1.370 C: 12 7.197 1.799 0.278 0.347 0.727 0.455 CB 1.532 D: 29 17.511 1.934 0.350 0.584 0.857 0.393 CB 1.364 19 residues pruned to eliminate duplicates E: 7 3.780 1.651 0.162 0.427 0.667 0.333 CB 1.301 F: 20 12.792 1.889 0.250 0.482 0.947 0.526 CA 1.337 10 residues pruned to eliminate duplicates G: 13 5.294 1.743 0.476 0.244 0.583 0.333 CB 1.369 11 residues pruned to eliminate duplicates H: 16 15.913 1.739 0.454 0.860 1.000 0.733 CB 1.194 15 residues pruned to eliminate duplicates I: 6 6.884 2.021 0.216 0.523 0.800 0.600 CB 1.531 J: 6 7.968 1.449 0.670 0.818 1.000 0.800 N 1.118 7 residues pruned to eliminate duplicates K: 14 6.700 1.779 0.374 0.411 0.846 0.538 CB 0.986 L: 6 2.479 1.357 -0.065 0.511 0.800 0.400 CB 1.080 M: 10 11.742 1.777 0.436 0.781 0.889 0.778 CA 1.348 10 residues pruned to eliminate duplicates N: 10 16.440 1.703 0.892 0.839 0.889 0.778 N 1.428 10 residues pruned to eliminate duplicates O: 10 4.222 1.579 0.399 0.375 0.778 0.444 N 0.936 10 residues pruned to eliminate duplicates P: 12 8.975 1.923 0.351 0.833 0.818 0.727 CB 0.955 13 residues pruned to eliminate duplicates Q: 14 7.376 1.632 0.552 0.345 0.692 0.385 CB 1.381 R: 9 4.715 1.576 0.319 0.334 0.750 0.750 CA 1.283 S: 40 16.799 1.861 0.280 0.453 0.949 0.487 CA 1.249 34 residues pruned to eliminate duplicates T: 7 2.202 1.716 -0.075 0.536 0.833 0.500 CB 0.656 5 residues pruned to eliminate duplicates U: 12 7.281 1.833 0.079 0.422 0.909 0.545 CB 1.324 12 residues pruned to eliminate duplicates V: 7 3.654 1.672 -0.045 0.747 0.833 0.500 CB 0.899 7 residues pruned to eliminate duplicates W: 12 13.028 1.751 0.708 0.847 0.909 0.818 CB 1.072 12 residues pruned to eliminate duplicates X: 8 9.094 1.673 0.978 0.832 0.857 0.571 CB 0.910 8 residues pruned to eliminate duplicates Y: 12 3.649 1.560 0.257 0.453 0.727 0.455 CB 0.810 Z: 8 7.132 1.668 0.749 0.351 0.857 0.857 CA 1.267 9 residues pruned to eliminate duplicates Z: 13 14.464 1.804 0.398 0.875 1.000 0.583 CB 1.204 13 residues pruned to eliminate duplicates Z: 15 15.526 1.804 0.606 0.820 0.857 0.643 CA 1.266 15 residues pruned to eliminate duplicates Z: 13 6.155 1.572 0.155 0.502 0.833 0.500 N 1.172 10 residues pruned to eliminate duplicates Z: 22 10.699 1.860 0.331 0.488 0.857 0.524 CA 1.114 22 residues pruned to eliminate duplicates Z: 6 5.164 1.626 0.249 0.448 1.000 0.400 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 3.200 1.609 0.287 0.325 0.833 0.333 CB 0.917 Z: 7 5.049 1.666 0.805 0.405 0.833 0.167 CB 0.909 Z: 36 13.250 1.872 0.207 0.400 0.829 0.343 CB 1.328 36 residues pruned to eliminate duplicates Z: 8 3.479 1.494 0.748 0.292 0.857 0.571 CB 0.742 Z: 11 3.178 1.400 0.445 0.164 0.700 0.300 CA 1.069 Z: 22 13.605 1.811 0.379 0.459 0.905 0.571 CA 1.371 22 residues pruned to eliminate duplicates Z: 11 9.091 1.794 0.102 0.892 0.900 0.600 CA 1.161 11 residues pruned to eliminate duplicates Z: 8 4.409 1.643 0.134 0.509 0.857 0.286 CA 1.034 6 residues pruned to eliminate duplicates Z: 10 7.394 1.891 0.354 0.506 0.889 0.444 CA 1.076 10 residues pruned to eliminate duplicates Z: 16 6.608 1.790 0.579 0.233 0.800 0.533 CA 1.030 16 residues pruned to eliminate duplicates Z: 6 2.935 1.542 0.309 0.395 0.800 0.400 N 0.908 5 residues pruned to eliminate duplicates Z: 20 6.611 1.704 0.394 0.219 0.684 0.474 CB 1.298 14 residues pruned to eliminate duplicates Z: 25 11.771 1.827 0.307 0.466 0.833 0.542 CA 1.249 25 residues pruned to eliminate duplicates Z: 11 6.922 1.686 0.347 0.420 0.700 0.300 CB 1.498 11 residues pruned to eliminate duplicates 6 1.993 1.530 0.198 0.463 0.600 0.600 CB 0.841 ? 6 1.474 1.416 0.194 0.295 0.600 0.400 CB 0.818 ? Z: 25 7.539 1.791 0.332 0.304 0.792 0.333 CB 1.013 25 residues pruned to eliminate duplicates Z: 16 13.295 1.661 0.530 0.845 1.000 0.667 CB 1.004 17 residues pruned to eliminate duplicates Z: 8 3.822 1.483 -0.017 0.682 0.714 0.714 C 1.174 8 residues pruned to eliminate duplicates Z: 6 2.286 1.103 0.537 0.657 0.800 0.600 C 0.651 Z: 9 4.935 1.468 0.137 0.574 1.000 0.500 CB 0.973 6 residues pruned to eliminate duplicates 9 1.478 1.501 0.669 0.195 0.500 0.250 CB 0.600 ? Z: 6 3.713 1.798 -0.246 0.702 1.000 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 23 8.607 1.849 0.163 0.359 0.909 0.455 CA 1.093 23 residues pruned to eliminate duplicates Z: 6 2.771 1.418 0.470 0.551 0.800 0.800 N 0.707 Z: 6 3.559 1.507 0.073 0.550 1.000 0.800 CB 0.937 8 1.794 1.270 0.618 0.114 0.571 0.286 N 0.941 ? Z: 12 5.822 1.698 0.237 0.366 0.727 0.364 N 1.327 Z: 8 6.369 1.684 0.739 0.514 0.714 0.571 CB 1.135 8 residues pruned to eliminate duplicates Z: 23 12.743 1.979 0.302 0.411 0.864 0.364 CA 1.339 23 residues pruned to eliminate duplicates Z: 6 2.424 1.223 0.629 0.299 0.800 0.600 C 0.851 Using tripeptides from previous cycle as seeds Z: 13 8.261 1.877 0.298 0.351 0.833 0.583 CB 1.380 26 residues pruned to eliminate duplicates Z: 6 3.858 1.769 -0.005 0.191 1.000 0.600 N 1.420 6 residues pruned to eliminate duplicates Z: 17 6.766 1.709 0.262 0.290 0.750 0.438 CB 1.323 16 residues pruned to eliminate duplicates Z: 6 5.816 2.084 0.220 0.588 1.000 0.600 CB 0.940 6 residues pruned to eliminate duplicates Z: 14 8.529 1.838 0.404 0.301 0.846 0.538 CB 1.353 15 residues pruned to eliminate duplicates Z: 7 5.984 1.522 0.626 0.724 0.833 0.500 CB 0.968 7 residues pruned to eliminate duplicates Z: 6 4.182 1.846 0.156 0.390 1.000 0.400 CA 0.985 6 residues pruned to eliminate duplicates Z: 6 6.218 2.062 0.117 0.574 0.800 0.400 CB 1.405 6 residues pruned to eliminate duplicates Z: 6 6.192 2.055 0.061 0.518 0.800 0.400 CB 1.559 6 residues pruned to eliminate duplicates Z: 8 6.267 1.822 0.234 0.497 0.857 0.286 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 5.897 1.894 0.129 0.443 1.000 0.400 N 1.307 6 residues pruned to eliminate duplicates Z: 7 8.287 1.885 0.518 0.557 0.833 0.667 CA 1.343 8 residues pruned to eliminate duplicates Z: 6 3.160 1.658 0.450 0.278 0.800 0.600 CB 0.944 6 residues pruned to eliminate duplicates Z: 9 6.884 1.752 0.276 0.450 0.875 0.500 CB 1.309 9 residues pruned to eliminate duplicates Z: 10 6.213 1.635 0.333 0.378 0.889 0.556 CB 1.218 10 residues pruned to eliminate duplicates Z: 10 2.846 1.753 0.113 0.173 0.667 0.333 CB 1.084 5 residues pruned to eliminate duplicates Z: 12 10.418 1.705 0.337 0.824 1.000 0.818 CB 1.041 12 residues pruned to eliminate duplicates Z: 6 3.750 1.973 -0.048 0.297 0.800 0.600 N 1.400 6 residues pruned to eliminate duplicates Z: 8 8.487 1.872 0.124 0.621 1.000 0.429 CB 1.360 8 residues pruned to eliminate duplicates Z: 14 8.728 1.614 0.513 0.586 0.846 0.692 CB 1.079 14 residues pruned to eliminate duplicates Z: 14 9.821 1.782 0.601 0.575 0.846 0.615 CB 1.049 14 residues pruned to eliminate duplicates Z: 12 13.404 1.845 0.534 0.739 0.909 0.545 CB 1.268 16 residues pruned to eliminate duplicates Z: 11 13.430 1.799 0.685 0.887 0.900 0.800 CB 1.123 11 residues pruned to eliminate duplicates Z: 15 10.663 1.792 0.269 0.629 0.929 0.571 CB 1.196 15 residues pruned to eliminate duplicates Z: 45 20.863 1.942 0.317 0.550 0.886 0.545 CA 1.322 45 residues pruned to eliminate duplicates Z: 33 18.771 1.846 0.403 0.556 0.938 0.625 CB 1.294 32 residues pruned to eliminate duplicates Z: 11 11.288 1.779 0.461 0.813 0.900 0.700 CA 1.163 11 residues pruned to eliminate duplicates Z: 9 7.457 1.870 0.605 0.514 0.750 0.375 CA 1.155 9 residues pruned to eliminate duplicates Z: 15 6.904 1.702 0.137 0.461 0.929 0.643 N 1.068 15 residues pruned to eliminate duplicates Z: 16 7.618 1.799 0.208 0.378 1.000 0.333 N 1.030 16 residues pruned to eliminate duplicates Z: 23 13.744 1.900 0.331 0.439 0.864 0.455 CA 1.429 23 residues pruned to eliminate duplicates Z: 23 13.956 1.942 0.264 0.462 0.909 0.409 CA 1.386 23 residues pruned to eliminate duplicates Z: 10 2.761 1.608 -0.187 0.410 0.778 0.444 N 0.994 10 residues pruned to eliminate duplicates Z: 19 8.788 1.830 0.318 0.358 0.778 0.444 CA 1.287 19 residues pruned to eliminate duplicates Z: 14 8.267 1.874 0.328 0.392 0.846 0.462 CA 1.221 14 residues pruned to eliminate duplicates Z: 13 7.931 1.795 0.311 0.518 0.833 0.500 CA 1.147 13 residues pruned to eliminate duplicates Z: 16 9.386 1.918 0.262 0.389 0.867 0.400 CB 1.300 16 residues pruned to eliminate duplicates Z: 30 14.421 1.952 0.316 0.400 0.828 0.345 CB 1.400 30 residues pruned to eliminate duplicates Z: 26 11.017 1.805 0.648 0.362 0.720 0.400 CB 1.194 26 residues pruned to eliminate duplicates Z: 21 14.401 1.929 0.332 0.525 0.950 0.550 CA 1.288 21 residues pruned to eliminate duplicates Z: 39 18.562 1.978 0.325 0.429 0.868 0.474 CB 1.424 39 residues pruned to eliminate duplicates Z: 25 14.154 1.874 0.428 0.429 0.875 0.500 CA 1.328 25 residues pruned to eliminate duplicates Z: 13 9.391 1.958 0.219 0.377 0.917 0.583 CA 1.414 13 residues pruned to eliminate duplicates Z: 20 11.400 1.783 0.573 0.321 0.895 0.474 CA 1.269 20 residues pruned to eliminate duplicates Z: 25 13.786 1.901 0.277 0.439 0.917 0.458 CA 1.346 25 residues pruned to eliminate duplicates Z: 23 13.004 1.920 0.297 0.442 0.909 0.545 CA 1.300 23 residues pruned to eliminate duplicates Z: 42 13.722 1.894 0.266 0.353 0.829 0.341 CA 1.264 42 residues pruned to eliminate duplicates Z: 20 7.552 1.869 0.329 0.260 0.737 0.421 CA 1.245 20 residues pruned to eliminate duplicates Z: 22 10.524 1.997 0.214 0.335 0.810 0.333 CA 1.402 22 residues pruned to eliminate duplicates Z: 13 9.888 2.075 0.134 0.490 0.833 0.417 CA 1.471 13 residues pruned to eliminate duplicates Z: 13 11.320 2.048 0.137 0.477 0.917 0.417 CA 1.567 13 residues pruned to eliminate duplicates Z: 16 11.705 1.934 0.191 0.446 1.000 0.200 CA 1.386 16 residues pruned to eliminate duplicates Z: 14 9.842 2.074 0.197 0.441 0.846 0.308 CA 1.382 14 residues pruned to eliminate duplicates Z: 14 10.983 2.066 0.226 0.473 0.846 0.308 CA 1.461 14 residues pruned to eliminate duplicates Z: 25 15.160 2.008 0.307 0.381 0.958 0.292 CB 1.397 25 residues pruned to eliminate duplicates Z: 39 16.714 1.935 0.332 0.389 0.868 0.368 CA 1.362 39 residues pruned to eliminate duplicates Z: 21 15.169 2.008 0.327 0.526 0.850 0.300 CB 1.460 21 residues pruned to eliminate duplicates Z: 13 13.484 2.078 0.168 0.502 1.000 0.167 CA 1.601 13 residues pruned to eliminate duplicates Z: 20 14.554 2.035 0.311 0.484 0.842 0.211 CB 1.510 20 residues pruned to eliminate duplicates Z: 17 13.023 1.871 0.298 0.444 1.000 0.312 CB 1.420 17 residues pruned to eliminate duplicates Z: 12 6.037 1.797 0.305 0.455 0.818 0.182 N 0.994 12 residues pruned to eliminate duplicates Z: 17 11.839 2.009 0.221 0.450 0.812 0.188 CA 1.563 17 residues pruned to eliminate duplicates Z: 54 21.088 1.890 0.353 0.523 0.868 0.453 CB 1.276 54 residues pruned to eliminate duplicates Z: 20 16.744 2.028 0.434 0.523 0.895 0.211 CB 1.444 20 residues pruned to eliminate duplicates Z: 52 23.265 1.908 0.405 0.536 0.863 0.490 CA 1.360 52 residues pruned to eliminate duplicates Z: 15 6.741 1.747 0.308 0.467 0.714 0.286 CB 1.141 15 residues pruned to eliminate duplicates Z: 15 11.539 1.823 0.565 0.744 0.857 0.500 CB 1.014 14 residues pruned to eliminate duplicates Z: 11 13.292 2.038 0.380 0.868 0.900 0.700 CB 1.214 11 residues pruned to eliminate duplicates Z: 13 10.586 1.888 0.506 0.808 0.833 0.500 CB 0.986 13 residues pruned to eliminate duplicates Z: 11 14.167 1.993 0.475 0.821 0.900 0.800 CB 1.282 11 residues pruned to eliminate duplicates Z: 15 12.671 1.876 0.630 0.762 0.857 0.643 CB 1.023 16 residues pruned to eliminate duplicates Z: 11 12.805 1.951 0.199 0.874 1.000 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 14 15.735 1.948 0.571 0.806 0.923 0.538 CB 1.183 14 residues pruned to eliminate duplicates Z: 19 16.277 1.916 0.540 0.709 0.833 0.444 CB 1.291 19 residues pruned to eliminate duplicates Z: 12 9.146 1.841 0.192 0.764 0.909 0.636 CB 1.093 12 residues pruned to eliminate duplicates Z: 9 7.023 1.975 0.245 0.269 0.875 0.375 CB 1.501 9 residues pruned to eliminate duplicates Z: 14 5.741 1.843 0.050 0.216 0.769 0.308 CA 1.495 14 residues pruned to eliminate duplicates Z: 7 6.597 1.685 0.565 0.372 1.000 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 10 5.027 1.795 0.365 0.190 0.778 0.111 CB 1.276 10 residues pruned to eliminate duplicates Z: 13 6.280 1.875 0.311 0.180 0.750 0.333 CB 1.446 13 residues pruned to eliminate duplicates Z: 13 6.767 1.876 0.335 0.232 0.833 0.333 CB 1.279 13 residues pruned to eliminate duplicates Z: 20 7.502 1.751 0.306 0.245 0.789 0.316 CB 1.281 24 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 13 D: 8 E: 63 F: 12 CC for partial structure against native data = 17.57 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.355, Connect. = 0.608 for dens.mod. cycle 1 = 0.300, Contrast = 0.410, Connect. = 0.639 for dens.mod. cycle 2 = 0.300, Contrast = 0.455, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.442, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.440, Connect. = 0.673 for dens.mod. cycle 6 = 0.300, Contrast = 0.441, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.442, Connect. = 0.677 for dens.mod. cycle 8 = 0.300, Contrast = 0.443, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.444, Connect. = 0.681 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1839 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.103 1.875 0.386 0.862 1.000 0.800 CB 1.024 B: 10 7.255 1.958 0.049 0.478 0.778 0.333 CA 1.548 C: 10 4.630 1.908 0.063 0.246 0.778 0.333 CB 1.311 D: 14 5.361 1.625 0.272 0.333 0.769 0.308 CB 1.122 E: 6 5.442 1.574 0.457 0.290 1.000 0.800 N 1.344 F: 11 9.634 1.920 0.178 0.507 0.800 0.500 CA 1.671 G: 11 5.109 1.802 -0.077 0.502 0.700 0.500 N 1.385 11 residues pruned to eliminate duplicates H: 10 8.419 1.653 0.287 0.696 1.000 0.556 N 1.103 I: 8 4.657 1.660 0.265 0.492 0.714 0.571 N 1.182 7 residues pruned to eliminate duplicates J: 6 8.412 1.721 0.362 0.651 1.000 0.600 N 1.394 K: 8 5.564 1.833 0.216 0.403 0.857 0.429 CB 1.219 10 residues pruned to eliminate duplicates L: 12 11.373 1.927 0.417 0.842 1.000 0.818 CB 0.935 M: 9 4.005 1.595 0.042 0.659 0.750 0.625 CA 0.980 N: 7 5.325 1.559 0.742 0.375 0.833 0.667 CB 1.098 O: 15 12.826 1.745 0.468 0.871 1.000 0.857 CA 0.976 15 residues pruned to eliminate duplicates P: 11 16.149 1.906 0.801 0.900 1.000 0.700 CB 1.063 12 residues pruned to eliminate duplicates Q: 8 7.138 1.749 0.181 0.587 0.857 0.857 O 1.403 8 residues pruned to eliminate duplicates R: 14 12.026 1.848 0.455 0.606 0.923 0.769 CB 1.215 S: 17 8.417 1.861 0.349 0.358 0.750 0.500 CA 1.302 16 residues pruned to eliminate duplicates T: 16 14.999 1.789 0.448 0.796 1.000 0.667 CB 1.153 16 residues pruned to eliminate duplicates U: 11 10.652 1.957 0.184 0.887 1.000 0.900 CB 1.048 11 residues pruned to eliminate duplicates V: 9 10.168 1.839 0.178 0.843 1.000 1.000 CB 1.235 9 residues pruned to eliminate duplicates W: 9 7.181 1.903 0.259 0.602 0.875 0.500 CB 1.099 9 residues pruned to eliminate duplicates X: 10 8.170 1.970 0.306 0.412 0.778 0.556 CB 1.493 10 residues pruned to eliminate duplicates Y: 10 7.836 1.800 0.219 0.342 0.889 0.444 C 1.590 10 residues pruned to eliminate duplicates Z: 14 10.986 1.717 0.353 0.876 0.846 0.769 CA 1.126 14 residues pruned to eliminate duplicates Z: 9 9.689 1.706 0.382 0.820 1.000 0.875 CA 1.101 9 residues pruned to eliminate duplicates Z: 10 3.740 1.515 0.034 0.290 0.889 0.222 C 1.133 Z: 12 5.913 1.727 0.271 0.359 0.818 0.364 CB 1.155 12 residues pruned to eliminate duplicates Z: 15 8.594 1.868 0.313 0.383 0.786 0.357 CB 1.350 15 residues pruned to eliminate duplicates Z: 13 10.312 1.725 0.453 0.836 0.917 0.583 CB 0.970 13 residues pruned to eliminate duplicates 8 1.944 1.514 0.289 0.252 0.571 0.429 CB 0.876 ? Z: 10 5.248 1.701 0.341 0.484 0.889 0.556 CB 0.877 10 residues pruned to eliminate duplicates Z: 7 7.190 1.785 0.436 0.605 0.833 0.667 CB 1.243 7 residues pruned to eliminate duplicates Z: 7 3.042 1.372 0.263 0.494 0.667 0.333 CB 1.082 Z: 6 2.942 1.458 0.386 0.477 0.600 0.600 CB 1.111 Z: 16 10.887 1.747 0.305 0.824 0.933 0.533 CA 0.998 16 residues pruned to eliminate duplicates Z: 12 7.736 1.671 0.532 0.737 0.909 0.364 CA 0.810 12 residues pruned to eliminate duplicates Z: 7 5.726 1.423 0.512 0.642 0.833 0.500 CA 1.141 Z: 10 13.013 1.955 0.529 0.869 1.000 0.889 CA 1.060 10 residues pruned to eliminate duplicates Z: 7 3.839 1.214 0.874 0.690 1.000 0.333 O 0.579 Z: 6 3.445 1.435 0.687 0.670 0.800 0.400 CB 0.680 Z: 7 4.667 1.862 -0.017 0.481 0.833 0.333 CB 1.274 5 residues pruned to eliminate duplicates Z: 6 5.799 1.769 0.032 0.528 1.000 1.000 CB 1.382 Z: 14 8.928 1.555 0.476 0.511 1.000 0.615 CA 1.068 10 residues pruned to eliminate duplicates Z: 14 7.883 1.933 0.117 0.503 0.769 0.462 CA 1.313 9 residues pruned to eliminate duplicates 7 1.416 1.374 0.406 0.261 0.667 0.500 CB 0.590 ? Z: 13 7.184 1.741 0.309 0.359 0.917 0.500 CB 1.155 12 residues pruned to eliminate duplicates Z: 10 3.678 1.546 0.018 0.555 0.778 0.333 N 0.949 8 residues pruned to eliminate duplicates Z: 6 4.740 1.411 0.447 0.386 1.000 0.600 N 1.171 Z: 6 6.146 1.736 0.095 0.853 1.000 1.000 CB 1.069 6 residues pruned to eliminate duplicates Z: 11 6.614 1.699 0.211 0.503 0.800 0.500 CA 1.267 11 residues pruned to eliminate duplicates Z: 25 8.721 1.776 0.279 0.363 0.708 0.375 CA 1.282 24 residues pruned to eliminate duplicates Z: 6 2.538 1.704 0.258 0.299 0.600 0.400 CB 1.103 Z: 6 2.075 1.242 0.526 0.411 1.000 0.800 N 0.537 Z: 8 2.155 1.879 0.019 0.091 0.571 0.143 CB 1.260 7 residues pruned to eliminate duplicates Z: 7 5.732 1.609 0.516 0.796 1.000 1.000 CB 0.740 7 residues pruned to eliminate duplicates Z: 9 5.459 1.717 0.320 0.505 0.750 0.625 CB 1.130 6 residues pruned to eliminate duplicates Z: 25 9.666 1.876 0.282 0.383 0.750 0.292 CA 1.239 24 residues pruned to eliminate duplicates Z: 11 7.012 1.863 -0.009 0.508 0.800 0.500 CA 1.490 14 residues pruned to eliminate duplicates Z: 7 3.891 1.493 0.228 0.678 0.833 0.667 CB 0.883 7 residues pruned to eliminate duplicates Z: 6 3.902 1.288 1.000 0.316 0.800 0.600 CA 1.038 Z: 16 7.654 1.705 0.482 0.551 0.800 0.667 CB 0.930 16 residues pruned to eliminate duplicates Z: 6 8.907 1.575 0.488 0.823 1.000 0.600 N 1.285 11 residues pruned to eliminate duplicates Z: 8 3.776 1.447 0.394 0.566 0.714 0.571 CA 0.930 Z: 15 9.155 1.629 0.374 0.688 1.000 0.786 CB 0.920 15 residues pruned to eliminate duplicates Z: 7 2.371 1.460 0.156 0.298 0.833 0.333 CB 0.863 5 residues pruned to eliminate duplicates Z: 8 3.264 1.475 0.613 0.280 0.714 0.429 CB 0.931 8 residues pruned to eliminate duplicates Z: 7 5.451 1.604 0.324 0.618 0.833 0.667 CA 1.125 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 8.882 1.833 0.280 0.425 0.833 0.417 N 1.418 13 residues pruned to eliminate duplicates Z: 13 8.903 1.789 0.279 0.416 0.833 0.333 N 1.471 11 residues pruned to eliminate duplicates Z: 6 5.250 1.569 0.402 0.435 1.000 0.800 CB 1.141 Z: 6 7.111 1.710 0.534 0.433 1.000 0.600 C 1.299 6 residues pruned to eliminate duplicates Z: 13 8.207 1.796 0.165 0.438 0.833 0.500 N 1.448 13 residues pruned to eliminate duplicates Z: 18 5.151 1.676 0.133 0.372 0.647 0.529 CB 1.166 18 residues pruned to eliminate duplicates Z: 32 9.925 1.805 0.301 0.331 0.774 0.355 CB 1.180 40 residues pruned to eliminate duplicates 6 1.998 1.240 0.287 0.236 0.800 0.600 N 0.951 ? Z: 7 3.930 1.597 0.527 0.410 0.667 0.333 CB 1.085 7 residues pruned to eliminate duplicates Z: 12 10.043 2.010 0.551 0.408 0.818 0.545 CB 1.307 12 residues pruned to eliminate duplicates Z: 16 11.622 1.852 0.386 0.511 0.867 0.600 CB 1.334 16 residues pruned to eliminate duplicates Z: 6 4.892 1.784 0.090 0.273 1.000 0.400 CA 1.457 6 residues pruned to eliminate duplicates Z: 18 9.371 1.728 0.290 0.399 0.882 0.529 CB 1.285 18 residues pruned to eliminate duplicates Z: 16 11.141 1.859 0.379 0.450 0.933 0.600 CB 1.266 16 residues pruned to eliminate duplicates Z: 26 10.006 1.689 0.412 0.383 0.880 0.400 CB 1.080 24 residues pruned to eliminate duplicates Z: 8 7.365 1.660 0.282 0.745 1.000 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 18 11.269 1.794 0.616 0.405 0.824 0.471 CB 1.264 18 residues pruned to eliminate duplicates Z: 20 8.960 1.666 0.406 0.363 0.895 0.368 CB 1.137 20 residues pruned to eliminate duplicates Z: 21 9.510 1.677 0.466 0.359 0.800 0.500 CB 1.258 21 residues pruned to eliminate duplicates Z: 8 8.244 1.827 0.317 0.536 0.857 0.429 N 1.459 8 residues pruned to eliminate duplicates Z: 8 4.338 1.692 0.126 0.530 0.714 0.429 CA 1.170 8 residues pruned to eliminate duplicates Z: 11 5.809 1.732 0.358 0.409 0.800 0.400 CB 1.073 11 residues pruned to eliminate duplicates Z: 10 7.423 1.727 0.532 0.415 0.778 0.333 CB 1.314 11 residues pruned to eliminate duplicates Z: 7 3.205 1.537 0.430 0.348 0.833 0.500 CB 0.842 7 residues pruned to eliminate duplicates Z: 7 5.451 1.883 0.293 0.413 0.833 0.333 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 3.886 1.979 0.061 0.271 0.667 0.333 CB 1.471 7 residues pruned to eliminate duplicates Z: 6 3.807 1.965 -0.083 0.316 0.800 0.600 CA 1.447 6 residues pruned to eliminate duplicates Z: 6 7.592 2.094 0.102 0.478 1.000 0.400 CA 1.504 6 residues pruned to eliminate duplicates Z: 24 11.013 1.761 0.472 0.402 0.870 0.696 CA 1.130 27 residues pruned to eliminate duplicates Z: 8 11.125 1.780 0.423 0.818 1.000 0.857 CA 1.259 8 residues pruned to eliminate duplicates Z: 7 8.559 1.766 1.195 0.802 0.667 0.500 CB 1.039 7 residues pruned to eliminate duplicates Z: 13 12.396 1.834 0.471 0.685 1.000 0.917 CA 1.119 13 residues pruned to eliminate duplicates Z: 19 14.950 1.799 0.430 0.711 0.944 0.889 CA 1.198 22 residues pruned to eliminate duplicates Z: 15 13.917 1.818 0.443 0.845 0.929 0.643 CB 1.136 11 residues pruned to eliminate duplicates Z: 16 13.408 1.747 0.494 0.835 0.933 0.533 CA 1.064 16 residues pruned to eliminate duplicates Z: 16 11.109 1.778 0.426 0.537 0.933 0.667 CA 1.168 16 residues pruned to eliminate duplicates Z: 8 5.580 1.798 0.131 0.480 1.000 0.429 CB 1.057 8 residues pruned to eliminate duplicates Z: 44 15.796 1.896 0.341 0.475 0.860 0.395 CA 1.130 44 residues pruned to eliminate duplicates Z: 17 7.974 1.697 0.189 0.414 0.875 0.625 CA 1.235 17 residues pruned to eliminate duplicates Z: 13 8.568 1.893 0.099 0.606 1.000 0.583 CA 1.075 13 residues pruned to eliminate duplicates Z: 19 9.035 1.818 0.314 0.643 0.833 0.444 CA 0.936 19 residues pruned to eliminate duplicates Z: 33 14.603 1.866 0.368 0.442 0.875 0.406 CA 1.227 39 residues pruned to eliminate duplicates Z: 6 5.394 1.759 0.616 0.462 1.000 0.600 CA 0.882 6 residues pruned to eliminate duplicates Z: 26 13.138 1.931 0.477 0.352 0.800 0.440 CA 1.351 26 residues pruned to eliminate duplicates Z: 6 6.000 1.951 0.469 0.417 1.000 0.600 CA 1.021 6 residues pruned to eliminate duplicates Z: 9 5.273 1.651 0.692 0.295 0.875 0.500 CA 0.959 9 residues pruned to eliminate duplicates Z: 37 16.756 1.932 0.416 0.424 0.861 0.444 CA 1.283 37 residues pruned to eliminate duplicates Z: 31 15.042 1.884 0.435 0.431 0.900 0.433 CA 1.211 31 residues pruned to eliminate duplicates Z: 6 5.694 1.399 0.758 0.816 1.000 0.800 CA 0.787 6 residues pruned to eliminate duplicates Z: 32 15.886 1.918 0.439 0.400 0.839 0.387 CB 1.369 32 residues pruned to eliminate duplicates Z: 36 11.993 1.843 0.237 0.348 0.800 0.343 CB 1.311 36 residues pruned to eliminate duplicates Z: 13 9.754 2.040 0.328 0.496 0.667 0.167 CB 1.566 13 residues pruned to eliminate duplicates Z: 28 12.499 1.922 0.278 0.393 0.778 0.333 CA 1.411 28 residues pruned to eliminate duplicates Z: 32 11.936 1.839 0.361 0.313 0.806 0.355 CB 1.306 32 residues pruned to eliminate duplicates Z: 10 9.418 1.958 0.514 0.447 0.778 0.222 CB 1.438 10 residues pruned to eliminate duplicates Z: 8 4.070 1.627 0.321 0.493 0.857 0.000 N 0.841 8 residues pruned to eliminate duplicates Z: 15 7.798 1.659 0.497 0.322 0.857 0.143 CB 1.191 13 residues pruned to eliminate duplicates Z: 15 12.958 1.744 0.478 0.814 0.929 0.643 CB 1.101 12 residues pruned to eliminate duplicates Z: 17 11.247 1.628 0.322 0.726 0.938 0.688 CA 1.136 17 residues pruned to eliminate duplicates Z: 38 12.198 1.849 0.283 0.332 0.784 0.270 CB 1.297 41 residues pruned to eliminate duplicates Z: 14 15.129 1.789 0.564 0.869 0.923 0.692 CB 1.187 14 residues pruned to eliminate duplicates Z: 54 20.570 1.877 0.458 0.479 0.811 0.453 CA 1.300 54 residues pruned to eliminate duplicates Z: 11 12.191 1.989 0.476 0.866 0.900 0.600 CB 1.068 11 residues pruned to eliminate duplicates Z: 14 11.994 1.779 0.605 0.784 0.846 0.692 CB 1.072 14 residues pruned to eliminate duplicates Z: 12 13.713 1.842 0.767 0.768 0.909 0.636 CB 1.102 12 residues pruned to eliminate duplicates Z: 24 16.106 1.947 0.341 0.644 0.870 0.478 CB 1.293 24 residues pruned to eliminate duplicates Z: 16 11.215 1.850 0.526 0.681 0.800 0.600 CB 1.085 16 residues pruned to eliminate duplicates Z: 12 12.587 1.972 0.581 0.872 0.909 0.636 CB 0.976 12 residues pruned to eliminate duplicates Z: 36 20.938 1.968 0.473 0.558 0.829 0.429 CB 1.393 40 residues pruned to eliminate duplicates Z: 14 10.311 1.707 0.392 0.870 0.923 0.615 CB 0.952 14 residues pruned to eliminate duplicates Z: 10 6.809 1.926 0.266 0.239 0.778 0.222 CB 1.620 10 residues pruned to eliminate duplicates Z: 10 6.450 1.934 0.018 0.247 0.889 0.444 CA 1.644 10 residues pruned to eliminate duplicates Z: 11 6.101 1.907 0.149 0.215 0.800 0.300 CB 1.538 11 residues pruned to eliminate duplicates Z: 10 6.761 1.919 0.220 0.197 0.889 0.333 CB 1.555 10 residues pruned to eliminate duplicates Z: 12 5.771 1.848 0.159 0.184 0.818 0.364 CB 1.451 12 residues pruned to eliminate duplicates Z: 10 6.833 1.888 0.434 0.212 0.778 0.333 CB 1.519 10 residues pruned to eliminate duplicates Z: 15 7.429 1.732 0.289 0.263 0.786 0.357 CA 1.484 16 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 25 B: 60 C: 19 CC for partial structure against native data = 17.95 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.388, Connect. = 0.612 for dens.mod. cycle 1 = 0.300, Contrast = 0.446, Connect. = 0.640 for dens.mod. cycle 2 = 0.300, Contrast = 0.486, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.469, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.459, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.453, Connect. = 0.672 for dens.mod. cycle 6 = 0.300, Contrast = 0.450, Connect. = 0.673 for dens.mod. cycle 7 = 0.300, Contrast = 0.448, Connect. = 0.676 for dens.mod. cycle 8 = 0.300, Contrast = 0.448, Connect. = 0.677 for dens.mod. cycle 9 = 0.300, Contrast = 0.447, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1834 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.473 1.810 -0.142 0.852 1.000 0.800 CB 0.953 B: 30 9.776 1.817 0.271 0.309 0.793 0.310 CB 1.226 C: 9 7.371 1.925 0.250 0.501 0.750 0.375 N 1.443 D: 9 7.647 1.880 0.348 0.414 0.750 0.625 CB 1.556 6 residues pruned to eliminate duplicates E: 6 3.672 1.843 0.132 0.461 0.600 0.400 CB 1.365 F: 7 7.070 1.919 0.587 0.848 1.000 0.833 CB 0.703 G: 10 8.156 2.028 0.216 0.398 0.889 0.444 CA 1.382 10 residues pruned to eliminate duplicates H: 7 5.083 1.551 0.204 0.768 1.000 0.833 CB 0.876 7 residues pruned to eliminate duplicates I: 9 4.954 1.550 0.154 0.649 0.875 0.625 N 0.975 J: 14 6.291 1.584 0.556 0.372 0.692 0.615 N 1.173 10 residues pruned to eliminate duplicates K: 8 10.630 1.796 0.209 0.840 1.000 0.714 N 1.381 L: 6 3.962 1.861 -0.037 0.815 0.800 0.800 CB 0.939 6 residues pruned to eliminate duplicates M: 17 6.926 1.731 0.197 0.405 0.750 0.375 CB 1.231 30 residues pruned to eliminate duplicates N: 10 6.708 1.856 0.105 0.287 0.889 0.222 CA 1.558 10 residues pruned to eliminate duplicates O: 9 5.857 1.737 0.435 0.350 0.875 0.500 CB 1.117 P: 16 15.224 1.805 0.528 0.808 0.933 0.600 CA 1.168 13 residues pruned to eliminate duplicates Q: 6 5.663 1.947 -0.062 0.885 1.000 1.000 CB 1.002 6 residues pruned to eliminate duplicates R: 17 12.429 1.741 0.441 0.808 0.938 0.688 CB 1.010 16 residues pruned to eliminate duplicates S: 23 12.620 1.929 0.227 0.404 0.909 0.409 CA 1.384 23 residues pruned to eliminate duplicates T: 10 10.319 1.973 0.481 0.848 0.889 0.556 CB 0.982 7 residues pruned to eliminate duplicates U: 9 6.108 1.794 0.315 0.741 0.625 0.500 CB 1.180 9 residues pruned to eliminate duplicates V: 7 9.751 1.715 0.306 0.767 1.000 0.667 N 1.403 W: 12 12.256 1.911 0.337 0.893 1.000 0.818 CB 1.039 11 residues pruned to eliminate duplicates X: 12 10.175 1.831 0.251 0.834 1.000 0.818 CB 1.004 11 residues pruned to eliminate duplicates Y: 15 4.694 1.569 0.198 0.184 0.786 0.357 O 1.241 Z: 10 12.054 1.868 0.285 0.923 1.000 0.778 CB 1.176 10 residues pruned to eliminate duplicates Z: 9 9.606 1.735 0.292 0.824 0.875 0.750 CA 1.307 9 residues pruned to eliminate duplicates Z: 26 10.342 1.861 0.453 0.365 0.800 0.320 CB 1.106 20 residues pruned to eliminate duplicates Z: 21 9.337 1.713 0.550 0.380 0.850 0.450 CB 1.052 12 residues pruned to eliminate duplicates Z: 7 4.079 1.523 0.028 0.554 0.833 0.667 N 1.210 Z: 12 7.233 1.678 0.510 0.373 0.909 0.636 CB 1.085 12 residues pruned to eliminate duplicates Z: 12 7.828 1.722 0.062 0.878 0.909 0.909 CB 1.030 12 residues pruned to eliminate duplicates Z: 7 5.181 1.714 0.243 0.600 0.833 0.833 CB 1.084 Z: 41 16.728 1.895 0.177 0.427 0.925 0.375 CB 1.383 40 residues pruned to eliminate duplicates Z: 7 6.197 1.657 0.055 0.703 1.000 0.667 CB 1.203 7 residues pruned to eliminate duplicates Z: 6 5.737 1.780 0.283 0.849 1.000 0.800 CA 0.833 6 residues pruned to eliminate duplicates Z: 19 5.892 1.697 0.279 0.311 0.667 0.167 CB 1.183 19 residues pruned to eliminate duplicates Z: 8 5.048 1.835 -0.047 0.603 0.857 0.571 CB 1.154 Z: 7 5.127 1.763 0.610 0.602 0.667 0.500 N 1.004 7 residues pruned to eliminate duplicates Z: 37 15.415 1.912 0.373 0.380 0.861 0.444 CB 1.292 37 residues pruned to eliminate duplicates Z: 13 5.841 1.585 0.280 0.439 0.833 0.333 CA 1.062 13 residues pruned to eliminate duplicates Z: 20 12.047 1.808 0.234 0.497 0.947 0.632 CB 1.312 20 residues pruned to eliminate duplicates Z: 14 13.813 1.764 0.361 0.912 1.000 0.923 CA 1.130 19 residues pruned to eliminate duplicates Z: 21 13.433 1.707 0.536 0.590 0.850 0.500 CA 1.237 21 residues pruned to eliminate duplicates Z: 6 4.032 1.765 0.937 0.236 0.600 0.400 N 1.194 6 residues pruned to eliminate duplicates Z: 8 4.509 1.716 0.518 0.333 0.857 0.857 CA 0.917 8 residues pruned to eliminate duplicates Z: 6 4.201 1.526 0.241 0.818 1.000 0.400 CB 0.753 Z: 7 4.531 1.470 0.833 0.388 0.667 0.333 CB 1.159 Z: 6 2.843 1.499 0.445 0.298 0.800 0.400 CB 0.919 Z: 10 4.965 1.725 0.265 0.411 0.889 0.444 CB 0.937 10 residues pruned to eliminate duplicates Z: 18 10.162 1.732 0.339 0.483 0.941 0.647 CB 1.149 18 residues pruned to eliminate duplicates Z: 8 2.655 1.219 0.388 0.265 0.857 0.571 N 0.905 8 residues pruned to eliminate duplicates Z: 9 4.378 1.487 0.269 0.410 0.875 0.375 CA 1.031 4 residues pruned to eliminate duplicates Z: 8 7.992 1.742 0.401 0.596 0.857 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 9 6.104 1.627 0.519 0.544 0.875 0.500 CB 0.956 6 residues pruned to eliminate duplicates Z: 7 5.600 1.787 0.156 0.703 0.833 0.500 CB 1.103 7 residues pruned to eliminate duplicates Z: 6 3.852 1.494 0.449 0.439 1.000 0.600 N 0.847 Z: 6 2.742 1.224 0.615 0.381 0.800 0.400 CB 0.880 6 1.698 1.201 0.192 0.299 0.800 0.400 CB 0.829 ? Z: 10 5.508 1.711 0.369 0.593 0.889 0.333 CB 0.807 Z: 6 4.357 1.444 0.591 0.567 0.800 0.400 CA 0.994 7 residues pruned to eliminate duplicates Z: 8 2.622 1.892 -0.104 0.071 0.714 0.000 CB 1.433 8 residues pruned to eliminate duplicates Z: 6 3.126 1.385 0.519 0.465 0.800 0.400 CB 0.862 Z: 12 6.123 1.577 0.407 0.389 0.727 0.455 CB 1.287 8 residues pruned to eliminate duplicates Z: 7 2.354 1.143 0.395 0.263 0.833 0.500 CB 0.948 Z: 6 2.265 1.319 0.864 0.411 1.000 1.000 CB 0.452 9 1.971 1.285 0.144 0.182 0.750 0.625 N 0.927 ? Z: 10 7.795 1.665 0.322 0.816 1.000 0.667 CA 0.897 10 residues pruned to eliminate duplicates Z: 16 7.899 1.653 0.407 0.555 0.933 0.467 CB 0.890 16 residues pruned to eliminate duplicates Z: 10 3.265 1.465 0.320 0.259 0.667 0.444 CB 1.112 10 residues pruned to eliminate duplicates Z: 7 9.922 1.792 0.506 0.657 1.000 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 16 10.898 1.895 0.325 0.419 0.867 0.667 CB 1.407 21 residues pruned to eliminate duplicates Z: 13 8.750 1.849 0.425 0.457 0.917 0.500 CA 1.092 13 residues pruned to eliminate duplicates 7 1.260 1.311 0.367 0.245 0.500 0.167 O 0.771 ? Using tripeptides from previous cycle as seeds Z: 11 7.004 1.696 0.436 0.406 0.900 0.300 CB 1.116 11 residues pruned to eliminate duplicates Z: 6 3.560 1.694 0.480 0.223 0.800 0.200 O 1.098 6 residues pruned to eliminate duplicates Z: 27 9.635 1.705 0.316 0.312 0.808 0.462 CB 1.284 30 residues pruned to eliminate duplicates Z: 7 4.343 1.639 0.139 0.383 0.833 0.333 N 1.290 7 residues pruned to eliminate duplicates Z: 17 12.568 1.784 0.435 0.486 0.938 0.562 CB 1.328 16 residues pruned to eliminate duplicates Z: 9 10.189 2.018 0.194 0.643 1.000 0.875 CB 1.307 10 residues pruned to eliminate duplicates Z: 8 7.819 1.933 0.032 0.597 1.000 1.000 CB 1.351 8 residues pruned to eliminate duplicates Z: 10 11.709 1.934 0.609 0.596 0.889 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 17 13.998 1.865 0.557 0.513 0.938 0.438 CB 1.269 16 residues pruned to eliminate duplicates Z: 7 9.405 1.891 0.277 0.805 0.833 0.667 N 1.463 7 residues pruned to eliminate duplicates Z: 14 12.758 1.976 0.534 0.461 0.846 0.615 CB 1.435 14 residues pruned to eliminate duplicates Z: 10 5.192 1.629 0.219 0.465 0.778 0.333 CB 1.162 10 residues pruned to eliminate duplicates Z: 10 4.966 1.662 0.177 0.503 0.778 0.444 CA 1.084 10 residues pruned to eliminate duplicates Z: 15 9.371 1.647 0.723 0.499 0.929 0.357 CA 0.951 25 residues pruned to eliminate duplicates Z: 14 11.152 1.809 0.329 0.807 0.923 0.462 CA 1.067 14 residues pruned to eliminate duplicates Z: 13 8.021 1.692 0.687 0.561 0.833 0.333 CB 0.917 13 residues pruned to eliminate duplicates Z: 34 15.441 1.749 0.322 0.580 0.909 0.545 CA 1.184 34 residues pruned to eliminate duplicates Z: 19 14.919 1.749 0.442 0.626 1.000 0.778 CA 1.239 19 residues pruned to eliminate duplicates Z: 32 12.460 1.800 0.231 0.481 0.806 0.548 CA 1.276 32 residues pruned to eliminate duplicates Z: 15 10.257 1.721 0.573 0.513 0.857 0.500 CA 1.167 15 residues pruned to eliminate duplicates Z: 45 17.340 1.887 0.282 0.419 0.864 0.545 CA 1.361 45 residues pruned to eliminate duplicates Z: 15 9.686 1.863 0.131 0.518 0.929 0.714 CB 1.300 15 residues pruned to eliminate duplicates Z: 10 9.213 1.907 0.448 0.451 0.889 0.556 CA 1.315 10 residues pruned to eliminate duplicates Z: 18 8.485 1.763 0.463 0.428 0.765 0.529 CB 1.125 18 residues pruned to eliminate duplicates Z: 23 12.692 1.892 0.276 0.437 0.909 0.500 CB 1.316 23 residues pruned to eliminate duplicates Z: 42 16.168 1.906 0.337 0.380 0.829 0.390 CB 1.357 42 residues pruned to eliminate duplicates Z: 15 9.546 1.860 0.386 0.485 0.857 0.643 CB 1.171 15 residues pruned to eliminate duplicates Z: 13 11.804 1.922 0.350 0.524 1.000 0.667 CB 1.283 13 residues pruned to eliminate duplicates Z: 45 15.852 1.946 0.133 0.488 0.841 0.409 CB 1.303 45 residues pruned to eliminate duplicates Z: 10 4.240 1.519 0.278 0.412 0.778 0.222 N 1.027 10 residues pruned to eliminate duplicates Z: 18 8.850 1.767 0.370 0.455 0.824 0.471 CB 1.128 18 residues pruned to eliminate duplicates Z: 13 6.122 1.776 0.482 0.343 0.667 0.417 N 1.195 13 residues pruned to eliminate duplicates Z: 41 14.470 1.900 0.267 0.360 0.825 0.350 CB 1.339 41 residues pruned to eliminate duplicates Z: 30 12.232 1.805 0.267 0.366 0.862 0.448 CA 1.330 30 residues pruned to eliminate duplicates Z: 17 7.717 1.822 0.164 0.357 0.875 0.438 CA 1.213 17 residues pruned to eliminate duplicates Z: 27 13.563 1.966 0.258 0.405 0.885 0.308 CB 1.343 27 residues pruned to eliminate duplicates Z: 26 13.501 1.839 0.453 0.454 0.800 0.600 CB 1.324 26 residues pruned to eliminate duplicates Z: 22 13.797 1.962 0.434 0.391 0.810 0.333 CA 1.484 22 residues pruned to eliminate duplicates Z: 21 12.127 2.045 0.349 0.393 0.800 0.300 CB 1.377 21 residues pruned to eliminate duplicates Z: 45 17.290 1.873 0.389 0.423 0.841 0.386 CB 1.291 45 residues pruned to eliminate duplicates Z: 38 16.333 1.974 0.367 0.433 0.784 0.432 CB 1.361 38 residues pruned to eliminate duplicates Z: 10 4.576 1.899 0.479 0.221 0.667 0.333 CB 1.130 10 residues pruned to eliminate duplicates Z: 23 11.098 2.039 0.187 0.369 0.818 0.227 CB 1.376 23 residues pruned to eliminate duplicates Z: 15 11.852 2.077 0.180 0.475 0.929 0.143 CB 1.427 15 residues pruned to eliminate duplicates Z: 22 10.977 2.067 0.231 0.419 0.762 0.238 CB 1.345 22 residues pruned to eliminate duplicates Z: 12 11.583 2.152 0.236 0.466 0.818 0.273 CA 1.662 12 residues pruned to eliminate duplicates Z: 47 16.397 1.869 0.347 0.400 0.804 0.370 CB 1.325 47 residues pruned to eliminate duplicates Z: 23 10.880 2.040 0.199 0.344 0.818 0.318 CA 1.373 23 residues pruned to eliminate duplicates Z: 16 11.535 1.986 0.138 0.541 0.933 0.200 CB 1.357 16 residues pruned to eliminate duplicates Z: 16 8.895 2.048 0.096 0.437 0.800 0.267 CB 1.364 16 residues pruned to eliminate duplicates Z: 14 7.812 2.063 0.276 0.494 0.615 0.308 CB 1.346 14 residues pruned to eliminate duplicates Z: 44 14.556 1.894 0.326 0.371 0.791 0.326 CB 1.284 44 residues pruned to eliminate duplicates Z: 15 12.804 2.076 0.302 0.452 0.929 0.286 CA 1.432 15 residues pruned to eliminate duplicates Z: 42 15.487 1.923 0.282 0.398 0.805 0.415 CA 1.358 42 residues pruned to eliminate duplicates Z: 37 18.175 1.993 0.380 0.434 0.861 0.444 CB 1.371 37 residues pruned to eliminate duplicates Z: 25 10.754 1.934 0.257 0.321 0.833 0.333 CA 1.319 25 residues pruned to eliminate duplicates Z: 48 17.583 1.919 0.275 0.475 0.894 0.468 CB 1.203 48 residues pruned to eliminate duplicates Z: 20 11.244 1.993 0.333 0.371 0.842 0.316 CB 1.324 20 residues pruned to eliminate duplicates Z: 19 8.127 1.951 0.234 0.366 0.722 0.222 CB 1.273 19 residues pruned to eliminate duplicates Z: 14 7.452 1.882 0.423 0.462 0.692 0.308 CB 1.160 14 residues pruned to eliminate duplicates Z: 10 7.669 1.807 0.391 0.543 0.889 0.667 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 8.863 1.982 0.349 0.567 1.000 0.500 CB 1.098 9 residues pruned to eliminate duplicates Z: 11 13.778 1.944 0.636 0.883 1.000 0.800 CB 0.990 12 residues pruned to eliminate duplicates Z: 11 12.820 1.990 0.246 0.886 1.000 0.800 CB 1.179 11 residues pruned to eliminate duplicates Z: 13 8.663 1.791 0.191 0.819 0.917 0.750 CB 0.969 13 residues pruned to eliminate duplicates Z: 12 16.977 1.910 0.780 0.879 1.000 0.545 CB 1.092 12 residues pruned to eliminate duplicates Z: 12 12.777 1.897 0.520 0.846 1.000 0.545 CB 0.993 12 residues pruned to eliminate duplicates Z: 8 4.889 1.605 0.694 0.504 0.714 0.286 CA 0.947 6 residues pruned to eliminate duplicates Z: 6 9.485 1.801 0.727 0.793 1.000 0.600 CB 1.055 6 residues pruned to eliminate duplicates Z: 9 5.479 1.744 0.042 0.381 1.000 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 15 5.561 1.608 0.435 0.199 0.786 0.357 CA 1.173 14 residues pruned to eliminate duplicates Z: 6 3.651 1.726 -0.127 0.413 1.000 0.200 N 1.187 6 residues pruned to eliminate duplicates Z: 6 3.331 2.060 0.200 0.100 0.600 0.400 CA 1.674 6 residues pruned to eliminate duplicates 8 1.937 1.753 -0.183 0.071 0.714 0.286 CA 1.252 ? Z: 6 4.046 2.052 0.272 0.100 0.800 0.000 CA 1.444 6 residues pruned to eliminate duplicates Z: 14 7.394 1.784 0.275 0.196 0.846 0.385 CA 1.531 20 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 26 B: 63 C: 21 CC for partial structure against native data = 16.90 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.368, Connect. = 0.609 for dens.mod. cycle 1 = 0.300, Contrast = 0.425, Connect. = 0.638 for dens.mod. cycle 2 = 0.300, Contrast = 0.470, Connect. = 0.671 for dens.mod. cycle 3 = 0.300, Contrast = 0.457, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.451, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.447, Connect. = 0.673 for dens.mod. cycle 6 = 0.300, Contrast = 0.446, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.446, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.446, Connect. = 0.679 for dens.mod. cycle 9 = 0.300, Contrast = 0.446, Connect. = 0.681 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1841 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 226 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.539 1.720 0.240 0.837 1.000 0.667 CB 1.079 B: 13 9.367 1.834 0.509 0.405 0.750 0.583 CB 1.440 C: 7 3.280 1.578 0.200 0.517 0.833 0.333 CB 0.834 D: 6 3.476 1.617 0.144 0.473 0.800 0.600 N 1.080 7 residues pruned to eliminate duplicates E: 14 9.800 2.019 0.106 0.488 0.846 0.231 CB 1.455 F: 7 6.598 1.694 0.212 0.638 1.000 1.000 CB 1.152 G: 13 15.998 1.803 0.599 0.887 1.000 0.750 CA 1.155 H: 17 13.482 1.854 0.648 0.746 0.938 0.500 CA 0.944 7 residues pruned to eliminate duplicates I: 6 6.187 1.985 0.014 0.857 1.000 0.800 CB 1.013 J: 10 7.219 1.774 0.094 0.765 0.778 0.778 CA 1.260 10 residues pruned to eliminate duplicates K: 6 8.674 2.002 0.411 0.803 1.000 0.600 CB 1.054 6 residues pruned to eliminate duplicates L: 8 8.729 1.686 0.297 0.664 1.000 0.857 CA 1.297 7 residues pruned to eliminate duplicates M: 6 8.033 1.807 0.203 0.769 1.000 0.800 CA 1.302 5 residues pruned to eliminate duplicates N: 7 2.875 1.512 0.299 0.239 0.833 0.333 CA 0.970 O: 12 9.613 1.865 0.445 0.892 1.000 0.909 CB 0.772 12 residues pruned to eliminate duplicates P: 19 5.559 1.630 0.154 0.278 0.778 0.333 CB 1.152 19 residues pruned to eliminate duplicates Q: 18 10.888 1.706 0.462 0.436 0.941 0.529 CB 1.202 20 residues pruned to eliminate duplicates R: 21 10.613 1.856 0.427 0.363 0.850 0.400 CB 1.222 14 residues pruned to eliminate duplicates S: 9 5.254 1.540 0.219 0.371 0.875 0.375 CB 1.298 T: 6 5.313 1.302 0.712 0.670 1.000 0.600 CA 0.911 6 residues pruned to eliminate duplicates U: 10 6.269 1.596 0.454 0.560 0.667 0.444 N 1.273 9 residues pruned to eliminate duplicates V: 6 3.928 1.637 0.200 0.423 1.000 0.800 CB 0.969 W: 6 3.174 1.295 0.331 0.575 1.000 0.600 CB 0.766 X: 13 10.027 2.021 -0.012 0.426 1.000 0.333 CA 1.565 13 residues pruned to eliminate duplicates Y: 7 4.233 1.703 0.396 0.337 0.667 0.333 O 1.303 Z: 13 5.028 1.743 -0.034 0.331 1.000 0.583 CA 1.037 7 residues pruned to eliminate duplicates Z: 12 6.235 1.582 0.127 0.435 0.818 0.364 CA 1.378 9 residues pruned to eliminate duplicates Z: 13 8.916 1.941 0.536 0.421 0.667 0.250 CB 1.406 12 residues pruned to eliminate duplicates Z: 18 5.557 1.736 0.048 0.369 0.647 0.294 N 1.317 25 residues pruned to eliminate duplicates Z: 21 7.846 1.718 0.349 0.337 0.750 0.400 CB 1.205 14 residues pruned to eliminate duplicates Z: 11 7.257 1.859 -0.053 0.856 1.000 0.700 CA 0.962 11 residues pruned to eliminate duplicates Z: 14 9.039 1.792 0.426 0.428 0.846 0.231 CB 1.249 19 residues pruned to eliminate duplicates Z: 8 7.322 1.692 0.235 0.740 1.000 0.571 N 1.069 8 residues pruned to eliminate duplicates Z: 7 9.264 1.698 0.536 0.792 1.000 0.500 CA 1.122 7 residues pruned to eliminate duplicates Z: 10 13.494 1.851 0.372 0.817 1.000 0.889 CA 1.345 10 residues pruned to eliminate duplicates Z: 8 6.911 1.755 0.098 0.759 0.857 0.857 CA 1.256 8 residues pruned to eliminate duplicates Z: 9 3.288 1.504 0.091 0.393 0.750 0.625 CB 1.059 Z: 38 15.516 1.904 0.183 0.464 0.838 0.459 CA 1.401 36 residues pruned to eliminate duplicates Z: 6 3.211 1.427 0.106 0.801 1.000 0.800 CB 0.699 Z: 12 7.661 1.756 0.346 0.317 0.909 0.545 CA 1.316 12 residues pruned to eliminate duplicates Z: 8 7.234 1.570 0.552 0.648 0.857 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 6 2.038 1.209 0.397 0.821 1.000 1.000 CB 0.408 Z: 7 6.374 1.869 0.249 0.867 1.000 0.667 CB 0.815 7 residues pruned to eliminate duplicates Z: 6 3.611 1.277 0.303 0.505 1.000 0.600 C 0.965 Z: 9 3.319 1.499 0.593 0.363 0.750 0.375 CB 0.760 8 residues pruned to eliminate duplicates Z: 18 11.383 1.801 0.369 0.427 0.882 0.588 CB 1.369 19 residues pruned to eliminate duplicates Z: 7 8.114 1.916 -0.064 0.809 1.000 0.833 CA 1.411 7 residues pruned to eliminate duplicates Z: 6 3.213 1.522 0.216 0.397 1.000 0.600 CB 0.865 Z: 21 9.700 1.687 0.186 0.523 0.900 0.550 CA 1.177 21 residues pruned to eliminate duplicates Z: 6 5.266 1.324 0.282 0.854 1.000 1.000 CA 1.025 Z: 16 9.225 1.689 0.542 0.381 0.867 0.600 CA 1.198 11 residues pruned to eliminate duplicates Z: 18 7.138 1.643 0.268 0.300 0.824 0.353 CB 1.262 17 residues pruned to eliminate duplicates 6 1.236 1.616 0.181 0.348 0.400 0.400 CB 0.854 ? Z: 6 2.600 1.554 -0.007 0.330 0.800 0.400 CB 1.135 Z: 22 17.473 1.843 0.430 0.640 1.000 0.429 CB 1.270 21 residues pruned to eliminate duplicates Z: 10 3.919 1.530 0.532 0.243 0.889 0.222 CB 0.844 7 residues pruned to eliminate duplicates Z: 7 5.204 1.771 0.061 0.623 0.833 0.833 N 1.208 Z: 24 12.594 1.887 0.381 0.380 0.870 0.435 CA 1.317 24 residues pruned to eliminate duplicates Z: 11 2.753 1.375 -0.038 0.195 1.000 0.600 CB 0.946 Z: 7 4.517 1.532 0.565 0.505 1.000 0.500 CB 0.766 Z: 9 6.126 1.799 0.224 0.408 0.875 0.625 N 1.238 10 residues pruned to eliminate duplicates Z: 8 2.609 1.392 0.072 0.293 0.714 0.286 CA 1.166 8 residues pruned to eliminate duplicates Z: 21 11.372 1.711 0.452 0.446 0.900 0.450 CB 1.202 21 residues pruned to eliminate duplicates Z: 7 4.360 1.503 0.112 0.378 1.000 0.333 CB 1.213 7 residues pruned to eliminate duplicates 6 1.426 1.432 0.182 0.444 0.800 0.600 CB 0.499 ? Z: 9 9.356 1.830 0.240 0.893 1.000 0.750 CB 1.046 9 residues pruned to eliminate duplicates 6 1.451 1.251 0.053 0.299 0.800 0.600 N 0.772 ? Z: 6 2.458 1.257 0.493 0.475 0.800 0.600 CB 0.751 Z: 7 9.523 1.840 0.211 0.809 1.000 0.833 CA 1.333 7 residues pruned to eliminate duplicates Z: 9 3.871 1.459 0.356 0.340 0.750 0.625 CB 1.097 Z: 8 4.884 1.562 0.329 0.614 0.857 0.286 CB 0.931 8 residues pruned to eliminate duplicates Z: 33 12.486 1.692 0.384 0.397 0.812 0.312 CB 1.293 33 residues pruned to eliminate duplicates Z: 6 3.484 1.546 0.487 0.460 0.800 0.800 CB 0.882 Z: 10 4.969 1.445 0.146 0.719 1.000 0.778 CB 0.820 10 residues pruned to eliminate duplicates Z: 10 5.262 1.842 0.299 0.400 0.778 0.111 CB 1.047 10 residues pruned to eliminate duplicates Z: 7 2.266 1.290 0.664 0.235 0.667 0.167 N 0.880 Z: 6 2.084 1.095 0.054 0.727 1.000 0.600 CA 0.658 8 1.932 1.495 0.108 0.363 0.857 0.429 CB 0.596 ? Using tripeptides from previous cycle as seeds Z: 6 5.084 1.792 0.668 0.213 0.800 0.400 CB 1.333 6 residues pruned to eliminate duplicates Z: 17 14.539 1.911 0.620 0.519 0.875 0.625 CB 1.316 27 residues pruned to eliminate duplicates Z: 7 6.176 1.701 0.454 0.406 0.833 0.500 CA 1.351 7 residues pruned to eliminate duplicates Z: 19 11.081 1.782 0.362 0.432 0.889 0.556 CB 1.298 19 residues pruned to eliminate duplicates Z: 21 10.503 1.827 0.467 0.424 0.700 0.350 CB 1.355 21 residues pruned to eliminate duplicates Z: 15 11.550 1.940 0.499 0.443 0.857 0.714 CB 1.314 15 residues pruned to eliminate duplicates Z: 17 12.953 1.888 0.430 0.459 0.938 0.625 CB 1.335 17 residues pruned to eliminate duplicates Z: 6 12.703 2.142 0.560 0.819 1.000 0.600 CB 1.289 6 residues pruned to eliminate duplicates Z: 18 7.130 1.662 0.405 0.273 0.824 0.118 CB 1.163 16 residues pruned to eliminate duplicates Z: 8 7.854 1.840 0.450 0.587 0.714 0.286 CB 1.433 8 residues pruned to eliminate duplicates Z: 6 6.464 1.960 0.202 0.307 1.000 0.400 CA 1.522 6 residues pruned to eliminate duplicates Z: 8 4.485 1.826 -0.052 0.767 0.857 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 11 11.971 1.873 0.411 0.725 1.000 0.300 CA 1.170 11 residues pruned to eliminate duplicates Z: 9 8.863 1.897 0.422 0.862 1.000 0.625 CB 0.853 9 residues pruned to eliminate duplicates Z: 14 8.433 1.687 0.532 0.559 0.923 0.615 CB 0.925 14 residues pruned to eliminate duplicates Z: 12 11.271 1.714 0.530 0.650 1.000 0.636 CA 1.127 12 residues pruned to eliminate duplicates Z: 15 13.276 1.824 0.422 0.892 1.000 0.643 CA 0.983 15 residues pruned to eliminate duplicates Z: 52 21.128 1.866 0.321 0.479 0.902 0.529 CA 1.359 46 residues pruned to eliminate duplicates Z: 17 11.970 1.819 0.411 0.790 0.875 0.625 CA 1.033 17 residues pruned to eliminate duplicates Z: 16 10.287 1.805 0.152 0.618 0.933 0.667 CA 1.224 16 residues pruned to eliminate duplicates Z: 14 11.494 1.814 0.276 0.554 1.000 0.692 CA 1.307 14 residues pruned to eliminate duplicates Z: 26 14.173 1.781 0.268 0.613 0.920 0.600 CA 1.227 25 residues pruned to eliminate duplicates Z: 16 16.617 1.856 0.373 0.852 1.000 0.533 CB 1.246 16 residues pruned to eliminate duplicates Z: 15 9.242 1.831 0.155 0.596 0.857 0.714 N 1.243 15 residues pruned to eliminate duplicates Z: 51 17.206 1.903 0.112 0.385 0.920 0.440 CB 1.413 53 residues pruned to eliminate duplicates Z: 12 10.024 1.837 0.379 0.655 1.000 0.727 CA 1.033 12 residues pruned to eliminate duplicates Z: 16 10.904 1.828 0.292 0.572 0.867 0.600 N 1.283 16 residues pruned to eliminate duplicates Z: 14 11.646 1.845 0.265 0.572 0.923 0.538 N 1.399 14 residues pruned to eliminate duplicates Z: 16 11.460 1.782 0.265 0.583 0.933 0.600 N 1.298 16 residues pruned to eliminate duplicates Z: 37 11.048 1.829 0.054 0.395 0.833 0.472 CB 1.281 37 residues pruned to eliminate duplicates Z: 21 9.519 1.879 0.273 0.352 0.800 0.400 CB 1.306 21 residues pruned to eliminate duplicates Z: 36 17.183 1.958 0.239 0.466 0.886 0.457 CB 1.399 36 residues pruned to eliminate duplicates Z: 34 12.051 1.935 0.225 0.386 0.727 0.333 CB 1.374 34 residues pruned to eliminate duplicates Z: 40 17.983 1.963 0.192 0.434 0.897 0.385 CB 1.467 40 residues pruned to eliminate duplicates Z: 27 11.507 1.902 0.225 0.434 0.846 0.308 CB 1.226 27 residues pruned to eliminate duplicates Z: 18 8.159 1.959 0.262 0.233 0.882 0.412 CB 1.237 18 residues pruned to eliminate duplicates Z: 33 14.538 1.915 0.155 0.450 0.906 0.344 CB 1.349 33 residues pruned to eliminate duplicates Z: 23 11.985 1.926 0.131 0.424 0.909 0.364 CA 1.397 23 residues pruned to eliminate duplicates Z: 32 10.367 1.893 0.115 0.389 0.742 0.355 CB 1.337 32 residues pruned to eliminate duplicates Z: 42 15.549 1.922 0.238 0.426 0.805 0.463 CB 1.369 42 residues pruned to eliminate duplicates Z: 26 10.101 1.880 0.191 0.313 0.840 0.360 CB 1.321 26 residues pruned to eliminate duplicates Z: 18 9.573 1.854 0.287 0.304 0.882 0.412 CB 1.373 18 residues pruned to eliminate duplicates Z: 21 10.429 1.988 0.156 0.447 0.800 0.300 CB 1.339 21 residues pruned to eliminate duplicates Z: 24 9.294 1.937 0.315 0.323 0.696 0.217 CB 1.329 24 residues pruned to eliminate duplicates Z: 25 13.093 1.965 0.340 0.325 0.875 0.375 CB 1.406 25 residues pruned to eliminate duplicates Z: 27 14.444 1.903 0.227 0.431 0.923 0.385 CB 1.411 27 residues pruned to eliminate duplicates Z: 17 10.835 2.024 0.150 0.479 0.938 0.250 CB 1.267 17 residues pruned to eliminate duplicates Z: 22 13.677 1.984 0.298 0.428 0.905 0.286 CB 1.380 22 residues pruned to eliminate duplicates Z: 24 12.569 1.902 0.471 0.420 0.783 0.304 CA 1.301 24 residues pruned to eliminate duplicates Z: 11 10.466 2.000 0.231 0.469 0.900 0.500 CA 1.542 11 residues pruned to eliminate duplicates Z: 12 8.383 1.898 0.032 0.500 0.909 0.273 CB 1.419 12 residues pruned to eliminate duplicates Z: 44 17.177 1.859 0.243 0.457 0.860 0.302 CB 1.376 44 residues pruned to eliminate duplicates Z: 28 11.928 1.890 0.263 0.375 0.852 0.333 CB 1.290 28 residues pruned to eliminate duplicates Z: 15 11.341 2.035 0.256 0.442 0.857 0.286 CB 1.468 15 residues pruned to eliminate duplicates Z: 19 9.375 1.951 0.070 0.413 0.778 0.278 CA 1.490 19 residues pruned to eliminate duplicates Z: 22 10.329 1.828 0.140 0.361 0.905 0.286 N 1.389 22 residues pruned to eliminate duplicates Z: 42 14.958 1.870 0.187 0.443 0.829 0.366 CB 1.346 42 residues pruned to eliminate duplicates Z: 19 9.705 1.898 -0.033 0.477 0.889 0.444 CB 1.435 19 residues pruned to eliminate duplicates Z: 46 15.236 1.814 0.378 0.433 0.778 0.444 CB 1.252 46 residues pruned to eliminate duplicates Z: 10 6.055 1.628 0.097 0.562 0.889 0.889 N 1.197 10 residues pruned to eliminate duplicates Z: 14 7.393 1.670 0.131 0.557 0.923 0.538 CB 1.112 14 residues pruned to eliminate duplicates Z: 6 6.762 1.937 0.191 0.683 1.000 0.800 CA 1.108 6 residues pruned to eliminate duplicates Z: 14 9.545 1.801 0.392 0.806 0.923 0.692 CA 0.876 14 residues pruned to eliminate duplicates Z: 13 6.579 1.832 -0.077 0.742 0.833 0.667 CB 1.085 13 residues pruned to eliminate duplicates Z: 14 11.411 1.666 0.438 0.700 0.923 0.538 CA 1.193 14 residues pruned to eliminate duplicates Z: 11 12.876 1.924 0.511 0.836 0.900 0.700 CB 1.164 11 residues pruned to eliminate duplicates Z: 11 12.024 1.914 0.437 0.880 0.900 0.600 CA 1.113 11 residues pruned to eliminate duplicates Z: 13 8.449 1.838 0.282 0.807 0.917 0.667 CB 0.864 13 residues pruned to eliminate duplicates Z: 13 10.010 1.781 0.327 0.819 1.000 0.500 CB 0.926 13 residues pruned to eliminate duplicates Z: 11 12.500 1.879 0.582 0.869 1.000 0.600 CB 0.971 11 residues pruned to eliminate duplicates Z: 14 4.337 1.686 0.283 0.134 0.692 0.231 CB 1.267 29 residues pruned to eliminate duplicates Z: 6 3.009 1.469 0.016 0.359 1.000 0.400 N 1.050 6 residues pruned to eliminate duplicates Z: 11 5.689 1.724 0.417 0.198 0.900 0.300 CB 1.172 13 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 19 B: 64 C: 20 CC for partial structure against native data = 17.95 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.379, Connect. = 0.610 for dens.mod. cycle 1 = 0.300, Contrast = 0.434, Connect. = 0.635 for dens.mod. cycle 2 = 0.300, Contrast = 0.482, Connect. = 0.671 for dens.mod. cycle 3 = 0.300, Contrast = 0.465, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.456, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.451, Connect. = 0.672 for dens.mod. cycle 6 = 0.300, Contrast = 0.449, Connect. = 0.674 for dens.mod. cycle 7 = 0.300, Contrast = 0.448, Connect. = 0.677 for dens.mod. cycle 8 = 0.300, Contrast = 0.448, Connect. = 0.678 for dens.mod. cycle 9 = 0.300, Contrast = 0.447, Connect. = 0.680 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1846 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 231 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.156 1.761 0.331 0.800 0.833 0.667 CB 1.150 B: 17 9.712 1.804 0.495 0.494 0.750 0.438 CB 1.208 C: 9 6.802 1.881 -0.007 0.498 0.875 0.250 CB 1.474 D: 11 9.078 1.922 0.543 0.469 0.800 0.500 CB 1.250 11 residues pruned to eliminate duplicates E: 12 9.092 1.715 0.324 0.709 0.909 0.545 CA 1.098 F: 6 9.041 1.589 0.517 0.768 1.000 1.000 CB 1.323 G: 10 7.882 1.641 0.357 0.459 1.000 0.556 CA 1.230 H: 12 9.673 1.871 0.374 0.885 1.000 0.727 CB 0.819 I: 8 5.144 1.510 0.198 0.624 0.857 0.571 CB 1.115 J: 15 12.217 1.908 0.311 0.515 0.929 0.286 CB 1.386 9 residues pruned to eliminate duplicates K: 15 7.184 1.794 0.155 0.458 0.714 0.429 N 1.353 15 residues pruned to eliminate duplicates L: 10 10.949 1.755 0.490 0.720 0.889 0.667 N 1.287 11 residues pruned to eliminate duplicates M: 6 5.913 1.771 -0.009 0.665 1.000 0.600 CB 1.293 N: 26 13.946 1.743 0.643 0.601 0.760 0.400 CB 1.164 25 residues pruned to eliminate duplicates O: 8 4.307 1.638 0.257 0.652 0.714 0.714 N 0.960 8 residues pruned to eliminate duplicates P: 8 6.959 1.665 0.185 0.747 1.000 0.429 CA 1.068 8 residues pruned to eliminate duplicates Q: 8 4.604 1.826 -0.002 0.425 0.857 0.714 CA 1.204 R: 9 7.431 1.788 0.077 0.845 1.000 1.000 CB 1.014 9 residues pruned to eliminate duplicates S: 11 7.308 1.831 -0.039 0.842 1.000 0.700 CB 0.979 11 residues pruned to eliminate duplicates T: 8 5.423 1.637 0.410 0.864 1.000 0.857 CB 0.651 8 residues pruned to eliminate duplicates U: 6 4.458 1.829 0.009 0.596 0.600 0.400 CA 1.644 7 0.864 1.266 0.463 0.244 0.500 0.333 C 0.513 ? V: 20 7.125 1.699 0.247 0.232 0.737 0.421 CB 1.430 W: 9 12.303 1.818 0.641 0.809 0.875 0.750 CA 1.273 9 residues pruned to eliminate duplicates X: 14 13.243 1.608 0.614 0.862 0.923 0.846 CB 1.126 14 residues pruned to eliminate duplicates Y: 7 5.518 1.595 0.630 0.564 0.833 0.500 CB 0.977 9 residues pruned to eliminate duplicates Z: 10 13.108 1.739 0.602 0.787 1.000 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 8 5.705 1.508 0.259 0.552 0.857 0.714 CA 1.259 Z: 12 10.319 1.762 0.443 0.480 1.000 0.727 CA 1.249 18 residues pruned to eliminate duplicates Z: 37 15.571 1.847 0.303 0.435 0.917 0.444 CB 1.258 37 residues pruned to eliminate duplicates Z: 6 3.146 1.557 0.054 0.485 0.800 0.800 CB 1.089 Z: 13 10.301 1.785 0.191 0.862 1.000 0.917 CA 1.028 12 residues pruned to eliminate duplicates Z: 7 6.583 1.786 -0.142 0.863 1.000 0.833 N 1.286 14 residues pruned to eliminate duplicates Z: 24 8.074 1.601 0.280 0.516 0.696 0.391 N 1.163 24 residues pruned to eliminate duplicates Z: 7 5.944 1.572 0.063 0.857 1.000 0.833 CB 1.071 Z: 13 11.377 1.781 0.735 0.782 0.833 0.250 CB 0.995 15 residues pruned to eliminate duplicates Z: 30 11.000 1.835 0.101 0.398 0.931 0.345 CB 1.209 27 residues pruned to eliminate duplicates Z: 13 8.049 1.715 0.088 0.858 1.000 0.667 CB 0.918 13 residues pruned to eliminate duplicates Z: 6 2.126 1.357 0.413 0.434 1.000 0.800 CB 0.531 Z: 6 3.021 1.490 0.028 0.596 1.000 0.800 CB 0.806 Z: 9 3.123 1.356 0.442 0.433 0.625 0.375 CB 0.968 Z: 14 12.142 1.989 0.308 0.495 0.923 0.538 CA 1.409 14 residues pruned to eliminate duplicates Z: 7 2.856 1.646 0.402 0.344 0.833 0.667 CB 0.718 Z: 11 5.059 1.416 0.322 0.489 0.900 0.700 CB 0.960 10 residues pruned to eliminate duplicates Z: 15 11.587 1.837 0.469 0.476 1.000 0.786 CB 1.175 15 residues pruned to eliminate duplicates Z: 8 4.716 1.511 0.203 0.440 0.857 0.429 O 1.216 8 residues pruned to eliminate duplicates Z: 9 3.147 1.318 0.532 0.198 0.750 0.125 C 1.052 Z: 8 5.016 1.699 -0.060 0.294 1.000 0.429 CA 1.496 8 residues pruned to eliminate duplicates Z: 6 2.978 1.231 0.411 0.718 1.000 0.800 CB 0.630 Z: 19 10.396 1.749 0.563 0.444 0.778 0.556 CB 1.222 31 residues pruned to eliminate duplicates Z: 11 4.744 1.382 0.386 0.403 0.900 0.600 CB 0.964 Z: 6 2.978 1.310 0.252 0.384 0.800 0.400 C 1.149 Z: 6 3.587 1.128 0.641 0.465 1.000 0.400 CA 0.898 Z: 7 4.355 1.359 0.543 0.329 1.000 0.500 CB 1.022 Z: 6 2.496 1.378 0.226 0.299 0.800 0.600 CB 1.034 Z: 9 3.739 1.775 -0.007 0.473 0.750 0.250 CB 1.028 6 residues pruned to eliminate duplicates Z: 10 6.685 1.770 0.328 0.447 0.889 0.444 CA 1.126 10 residues pruned to eliminate duplicates Z: 6 2.691 1.273 0.871 0.422 0.600 0.600 CA 0.914 Z: 7 4.224 1.621 0.347 0.565 0.833 0.667 N 0.890 Z: 8 5.161 1.311 0.303 0.634 1.000 0.429 CB 1.007 Z: 8 3.762 1.417 0.397 0.482 0.857 0.429 N 0.853 14 residues pruned to eliminate duplicates Z: 6 5.976 1.567 0.774 0.447 0.800 0.800 CB 1.269 Z: 8 5.237 1.670 0.509 0.330 1.000 0.571 CA 0.947 8 residues pruned to eliminate duplicates Z: 12 4.676 1.564 -0.107 0.476 1.000 0.364 CB 1.033 9 residues pruned to eliminate duplicates Z: 7 3.616 1.507 0.397 0.312 0.833 0.500 CB 1.036 7 residues pruned to eliminate duplicates Z: 7 2.648 1.123 0.892 0.427 0.833 0.833 C 0.658 Z: 12 9.060 1.835 0.109 0.881 1.000 0.818 CA 0.972 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.112 1.535 0.616 0.309 0.750 0.125 O 1.201 8 residues pruned to eliminate duplicates Z: 9 12.017 1.946 0.357 0.627 1.000 0.875 CB 1.427 10 residues pruned to eliminate duplicates Z: 8 10.439 1.798 0.559 0.581 1.000 0.714 N 1.302 8 residues pruned to eliminate duplicates Z: 6 10.531 2.087 0.349 0.787 1.000 0.800 CB 1.300 6 residues pruned to eliminate duplicates Z: 17 11.596 1.889 0.309 0.485 0.938 0.500 CB 1.269 17 residues pruned to eliminate duplicates Z: 16 13.479 1.956 0.555 0.465 0.867 0.467 CB 1.368 16 residues pruned to eliminate duplicates Z: 14 11.987 1.963 0.536 0.467 0.846 0.615 CB 1.347 14 residues pruned to eliminate duplicates Z: 19 11.088 1.891 0.511 0.380 0.833 0.389 CB 1.247 19 residues pruned to eliminate duplicates Z: 18 20.062 1.819 0.636 0.750 1.000 0.824 CB 1.308 14 residues pruned to eliminate duplicates Z: 7 6.567 1.802 0.424 0.499 0.833 0.500 N 1.255 7 residues pruned to eliminate duplicates Z: 7 3.125 1.836 -0.049 0.277 0.833 0.167 CB 1.129 7 residues pruned to eliminate duplicates Z: 18 8.226 1.799 0.266 0.523 0.882 0.412 CA 0.971 18 residues pruned to eliminate duplicates Z: 12 7.382 1.765 0.807 0.502 0.818 0.455 CB 0.851 11 residues pruned to eliminate duplicates Z: 15 12.617 1.832 0.593 0.738 0.857 0.571 CB 1.089 15 residues pruned to eliminate duplicates Z: 14 9.752 1.702 0.876 0.586 0.769 0.385 CB 1.014 14 residues pruned to eliminate duplicates Z: 20 17.529 1.799 0.741 0.593 0.895 0.579 CB 1.313 20 residues pruned to eliminate duplicates Z: 17 12.024 1.806 0.455 0.590 0.875 0.688 N 1.199 17 residues pruned to eliminate duplicates Z: 13 8.580 1.656 0.423 0.531 0.917 0.583 N 1.112 13 residues pruned to eliminate duplicates Z: 11 9.663 1.837 0.357 0.558 0.900 0.400 CA 1.287 11 residues pruned to eliminate duplicates Z: 14 8.114 1.773 0.361 0.501 0.769 0.538 CA 1.212 14 residues pruned to eliminate duplicates Z: 14 7.905 1.756 0.501 0.397 0.846 0.385 CB 1.096 14 residues pruned to eliminate duplicates Z: 11 11.108 1.859 0.492 0.617 1.000 0.700 CA 1.134 11 residues pruned to eliminate duplicates Z: 14 9.505 1.711 0.485 0.484 0.846 0.538 CA 1.247 14 residues pruned to eliminate duplicates Z: 49 18.681 1.903 0.243 0.500 0.833 0.458 CB 1.367 49 residues pruned to eliminate duplicates Z: 21 9.440 1.911 0.179 0.356 0.850 0.450 CA 1.287 21 residues pruned to eliminate duplicates Z: 22 12.820 1.821 0.430 0.419 0.857 0.476 CA 1.364 22 residues pruned to eliminate duplicates Z: 39 18.457 1.947 0.268 0.483 0.868 0.553 CB 1.421 42 residues pruned to eliminate duplicates Z: 6 2.722 1.742 -0.311 0.524 0.800 0.400 CA 1.238 6 residues pruned to eliminate duplicates Z: 20 6.426 1.851 0.050 0.284 0.789 0.316 CA 1.226 20 residues pruned to eliminate duplicates Z: 9 4.582 1.986 0.109 0.175 0.750 0.500 CA 1.452 9 residues pruned to eliminate duplicates Z: 18 6.120 1.764 0.198 0.282 0.824 0.647 CB 1.091 18 residues pruned to eliminate duplicates Z: 25 9.730 1.842 0.156 0.365 0.875 0.500 CB 1.233 25 residues pruned to eliminate duplicates Z: 37 15.639 1.891 0.236 0.420 0.889 0.528 CB 1.363 29 residues pruned to eliminate duplicates Z: 6 3.548 1.786 0.366 0.326 1.000 0.600 CA 0.788 6 residues pruned to eliminate duplicates Z: 42 17.929 1.886 0.293 0.437 0.927 0.390 CB 1.322 42 residues pruned to eliminate duplicates Z: 29 14.848 1.963 0.271 0.360 0.929 0.429 CB 1.407 32 residues pruned to eliminate duplicates Z: 7 4.430 1.614 0.508 0.398 0.833 0.667 CB 0.993 7 residues pruned to eliminate duplicates Z: 34 16.700 1.940 0.243 0.436 0.879 0.455 CB 1.466 34 residues pruned to eliminate duplicates Z: 28 13.825 1.992 0.201 0.407 0.852 0.370 CB 1.439 28 residues pruned to eliminate duplicates Z: 43 18.832 1.923 0.265 0.495 0.905 0.476 CA 1.327 47 residues pruned to eliminate duplicates Z: 7 3.881 1.745 0.015 0.546 0.833 0.500 CA 1.027 7 residues pruned to eliminate duplicates Z: 30 12.538 1.926 0.221 0.324 0.828 0.414 CB 1.452 30 residues pruned to eliminate duplicates Z: 17 10.715 1.919 0.325 0.383 0.875 0.375 CA 1.363 17 residues pruned to eliminate duplicates Z: 22 13.283 1.852 0.428 0.440 0.905 0.143 CB 1.289 22 residues pruned to eliminate duplicates Z: 12 13.770 2.089 0.402 0.526 0.909 0.273 CA 1.520 12 residues pruned to eliminate duplicates Z: 17 11.745 1.944 0.107 0.526 0.938 0.250 CB 1.417 17 residues pruned to eliminate duplicates Z: 16 11.391 1.994 0.343 0.389 0.867 0.133 CB 1.426 16 residues pruned to eliminate duplicates Z: 20 12.049 1.934 0.230 0.365 0.947 0.263 CA 1.419 20 residues pruned to eliminate duplicates Z: 22 10.327 1.934 0.115 0.384 0.905 0.190 CB 1.307 22 residues pruned to eliminate duplicates Z: 15 7.099 1.947 0.049 0.354 0.857 0.357 CB 1.269 15 residues pruned to eliminate duplicates Z: 18 10.674 2.021 0.061 0.461 0.882 0.294 CB 1.424 18 residues pruned to eliminate duplicates Z: 18 10.355 1.983 0.137 0.429 0.882 0.294 CA 1.359 18 residues pruned to eliminate duplicates Z: 12 9.332 1.758 0.289 0.856 0.909 0.727 CA 1.007 12 residues pruned to eliminate duplicates Z: 12 9.590 1.886 0.186 0.833 1.000 0.545 CB 0.970 12 residues pruned to eliminate duplicates Z: 44 14.843 1.888 0.322 0.471 0.791 0.349 CB 1.181 44 residues pruned to eliminate duplicates Z: 13 8.877 1.856 0.262 0.814 0.917 0.583 CB 0.909 13 residues pruned to eliminate duplicates Z: 13 12.974 1.878 0.498 0.778 0.833 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 13 11.367 1.949 0.364 0.782 0.833 0.667 CB 1.155 13 residues pruned to eliminate duplicates Z: 52 20.372 1.855 0.341 0.530 0.882 0.451 CB 1.262 52 residues pruned to eliminate duplicates Z: 9 3.396 1.707 0.846 0.330 0.500 0.375 N 0.918 9 residues pruned to eliminate duplicates Z: 20 8.206 1.598 0.434 0.575 0.895 0.316 CB 0.854 20 residues pruned to eliminate duplicates Z: 13 5.939 1.742 0.169 0.154 0.917 0.417 CB 1.404 10 residues pruned to eliminate duplicates Z: 8 5.458 1.803 0.228 0.266 0.857 0.429 O 1.419 10 residues pruned to eliminate duplicates Z: 7 2.957 1.359 0.612 0.257 0.667 0.667 O 1.092 7 residues pruned to eliminate duplicates Z: 21 6.294 1.637 0.228 0.242 0.750 0.250 CB 1.258 18 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 8 B: 16 C: 63 D: 22 CC for partial structure against native data = 17.48 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.376, Connect. = 0.605 for dens.mod. cycle 1 = 0.300, Contrast = 0.423, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.468, Connect. = 0.665 for dens.mod. cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.450, Connect. = 0.665 for dens.mod. cycle 5 = 0.300, Contrast = 0.447, Connect. = 0.669 for dens.mod. cycle 6 = 0.300, Contrast = 0.446, Connect. = 0.672 for dens.mod. cycle 7 = 0.300, Contrast = 0.446, Connect. = 0.675 for dens.mod. cycle 8 = 0.300, Contrast = 0.446, Connect. = 0.677 for dens.mod. cycle 9 = 0.300, Contrast = 0.447, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1882 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 229 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.001 1.846 0.211 0.842 1.000 0.600 CB 0.745 B: 7 9.427 2.015 0.290 0.557 1.000 0.833 CB 1.401 C: 6 3.101 1.720 0.148 0.849 1.000 0.600 CB 0.521 6 residues pruned to eliminate duplicates D: 16 11.869 1.835 0.424 0.461 0.933 0.467 CB 1.308 7 residues pruned to eliminate duplicates E: 14 9.909 1.768 0.222 0.397 1.000 0.385 CB 1.417 F: 12 8.495 1.700 0.440 0.740 0.909 0.727 CA 0.928 G: 10 5.531 1.672 0.324 0.895 0.889 0.778 CB 0.672 11 residues pruned to eliminate duplicates H: 11 6.191 1.832 0.321 0.815 0.900 0.600 CB 0.684 I: 14 9.516 1.912 0.342 0.394 0.846 0.538 CB 1.359 14 residues pruned to eliminate duplicates J: 15 12.246 1.713 0.575 0.867 1.000 0.714 CB 0.888 11 residues pruned to eliminate duplicates K: 10 4.988 1.553 0.198 0.361 0.889 0.333 N 1.167 L: 14 10.122 1.694 0.252 0.824 0.923 0.692 CB 1.083 15 residues pruned to eliminate duplicates M: 6 6.718 1.632 0.045 0.792 1.000 0.800 N 1.363 6 residues pruned to eliminate duplicates N: 11 5.495 1.556 0.123 0.496 0.800 0.400 CA 1.248 O: 13 8.477 1.627 0.633 0.418 0.833 0.583 CB 1.203 P: 6 5.812 1.509 0.752 0.403 1.000 0.600 CA 1.089 Q: 7 3.730 1.689 -0.012 0.566 0.667 0.500 CB 1.285 R: 14 8.765 1.831 0.186 0.799 0.923 0.692 CB 0.933 14 residues pruned to eliminate duplicates S: 10 8.687 1.862 0.303 0.640 1.000 0.889 CB 1.047 8 residues pruned to eliminate duplicates T: 7 6.648 1.701 0.143 0.810 1.000 0.833 N 1.065 U: 12 9.619 1.719 0.379 0.478 1.000 0.636 CA 1.252 11 residues pruned to eliminate duplicates V: 6 7.112 1.500 0.470 0.815 1.000 0.800 CB 1.097 W: 11 7.854 1.888 0.406 0.875 1.000 0.700 CB 0.680 11 residues pruned to eliminate duplicates X: 6 2.645 1.881 -0.316 0.546 1.000 0.400 CB 0.879 6 residues pruned to eliminate duplicates Y: 30 14.545 1.874 0.177 0.569 0.828 0.448 CB 1.385 30 residues pruned to eliminate duplicates Z: 13 10.718 1.762 0.449 0.775 1.000 0.667 CA 0.951 13 residues pruned to eliminate duplicates Z: 7 2.538 1.369 0.340 0.301 0.667 0.500 CB 1.058 Z: 9 5.328 1.680 0.295 0.606 0.750 0.625 N 1.044 14 residues pruned to eliminate duplicates Z: 27 14.655 1.883 0.293 0.420 0.923 0.385 CA 1.389 27 residues pruned to eliminate duplicates Z: 16 12.838 1.829 0.406 0.817 0.800 0.533 CA 1.224 16 residues pruned to eliminate duplicates Z: 13 6.061 1.447 0.592 0.392 0.833 0.500 CB 1.022 11 residues pruned to eliminate duplicates Z: 12 8.769 1.851 0.411 0.871 0.909 0.545 CB 0.812 12 residues pruned to eliminate duplicates Z: 15 7.880 1.589 0.112 0.530 0.929 0.714 N 1.246 15 residues pruned to eliminate duplicates Z: 6 2.893 1.353 0.612 0.281 0.800 0.200 CA 0.949 Z: 6 2.723 1.590 0.314 0.552 0.600 0.400 N 0.924 Z: 7 2.804 1.701 -0.374 0.441 1.000 0.333 N 1.144 7 residues pruned to eliminate duplicates Z: 10 5.975 1.711 0.205 0.501 0.889 0.667 N 1.086 7 residues pruned to eliminate duplicates Z: 7 4.224 1.573 0.244 0.377 0.833 0.500 O 1.206 6 1.773 1.428 0.243 0.441 0.600 0.600 CB 0.791 ? Z: 6 4.710 1.414 0.778 0.495 0.800 0.400 C 1.053 Z: 10 8.233 1.711 0.411 0.513 0.889 0.556 N 1.263 10 residues pruned to eliminate duplicates Z: 17 15.949 1.777 0.393 0.802 1.000 0.688 CA 1.237 17 residues pruned to eliminate duplicates Z: 9 3.873 1.475 0.430 0.206 0.875 0.375 CB 1.051 6 residues pruned to eliminate duplicates Z: 9 2.120 1.482 0.169 0.274 0.500 0.250 CB 1.118 9 residues pruned to eliminate duplicates Z: 6 2.997 1.578 0.306 0.507 0.800 0.600 CA 0.807 7 residues pruned to eliminate duplicates Z: 14 8.659 1.825 0.199 0.841 0.846 0.692 CB 0.967 14 residues pruned to eliminate duplicates Z: 6 3.707 1.411 0.235 0.660 1.000 1.000 CB 0.820 Z: 9 3.985 1.609 0.297 0.403 0.625 0.625 N 1.197 9 residues pruned to eliminate duplicates Z: 12 11.200 1.836 0.304 0.874 1.000 0.909 CB 1.027 12 residues pruned to eliminate duplicates Z: 11 6.511 1.364 0.624 0.386 0.900 0.400 O 1.166 7 residues pruned to eliminate duplicates 6 0.342 0.992 0.709 0.742 0.800 0.400 CB 0.091 ? Z: 6 2.249 1.678 -0.226 0.281 1.000 0.600 N 0.991 Z: 10 7.772 1.824 0.499 0.390 0.889 0.667 CB 1.197 16 residues pruned to eliminate duplicates Z: 17 9.133 1.722 0.468 0.471 0.938 0.562 CB 0.992 16 residues pruned to eliminate duplicates Z: 14 6.281 1.627 0.382 0.272 0.846 0.462 CA 1.185 Z: 6 4.877 1.403 0.351 0.830 1.000 0.800 C 0.865 8 1.935 1.377 -0.119 0.335 0.714 0.286 O 1.011 ? 6 1.117 1.589 0.334 0.100 0.400 0.200 N 0.982 ? Z: 11 4.066 1.360 0.204 0.379 1.000 0.300 CB 0.893 Z: 8 5.454 1.801 0.222 0.368 1.000 0.714 CA 1.079 8 residues pruned to eliminate duplicates 6 1.533 1.056 0.488 0.379 0.600 0.600 N 0.827 ? Z: 12 10.337 1.974 0.258 0.526 0.909 0.636 CB 1.346 12 residues pruned to eliminate duplicates Z: 8 2.936 1.444 -0.041 0.354 0.857 0.429 CB 1.095 7 residues pruned to eliminate duplicates Z: 42 16.375 1.821 0.259 0.456 0.854 0.439 CA 1.368 56 residues pruned to eliminate duplicates Z: 6 3.705 1.551 -0.175 0.676 1.000 0.800 CB 1.101 Using tripeptides from previous cycle as seeds Z: 6 2.667 1.403 0.760 0.472 0.800 0.600 CB 0.621 Z: 7 3.809 1.572 0.629 0.292 0.667 0.333 O 1.151 5 residues pruned to eliminate duplicates Z: 9 9.761 1.930 0.525 0.643 0.875 0.875 CB 1.173 10 residues pruned to eliminate duplicates Z: 9 6.635 1.775 0.267 0.604 1.000 0.750 CB 0.945 9 residues pruned to eliminate duplicates Z: 17 11.081 1.802 0.565 0.401 0.875 0.375 CB 1.246 17 residues pruned to eliminate duplicates Z: 14 10.795 2.014 0.399 0.461 0.769 0.615 CB 1.437 14 residues pruned to eliminate duplicates Z: 14 10.075 1.902 0.615 0.467 0.846 0.538 CB 1.112 14 residues pruned to eliminate duplicates Z: 15 11.389 1.837 0.690 0.490 0.786 0.500 CB 1.261 15 residues pruned to eliminate duplicates Z: 7 4.043 1.885 0.482 0.277 0.667 0.333 CB 1.140 6 residues pruned to eliminate duplicates Z: 17 10.846 1.601 0.604 0.638 0.938 0.562 CB 0.990 16 residues pruned to eliminate duplicates Z: 8 6.768 1.690 0.426 0.583 0.857 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 6 5.730 1.861 0.433 0.390 0.800 0.600 N 1.349 6 residues pruned to eliminate duplicates Z: 8 6.999 1.997 0.497 0.460 0.714 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 7 6.511 1.962 0.468 0.455 0.833 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 23 15.181 1.796 0.336 0.612 0.955 0.636 CA 1.271 23 residues pruned to eliminate duplicates Z: 17 10.731 1.771 0.326 0.567 0.875 0.500 CA 1.224 17 residues pruned to eliminate duplicates Z: 9 6.186 1.694 0.419 0.652 1.000 0.750 CA 0.789 9 residues pruned to eliminate duplicates Z: 16 9.494 1.782 0.570 0.541 0.867 0.333 CB 0.972 16 residues pruned to eliminate duplicates Z: 15 9.906 1.730 0.595 0.583 0.929 0.571 CB 0.954 15 residues pruned to eliminate duplicates Z: 8 6.648 1.685 0.363 0.680 1.000 0.714 CA 0.927 8 residues pruned to eliminate duplicates Z: 18 11.214 1.741 0.248 0.663 0.882 0.588 CA 1.220 18 residues pruned to eliminate duplicates Z: 8 7.760 1.914 0.291 0.553 0.857 0.429 CA 1.315 8 residues pruned to eliminate duplicates Z: 8 9.036 1.913 0.432 0.504 1.000 0.571 CA 1.242 8 residues pruned to eliminate duplicates Z: 10 8.701 1.842 0.464 0.406 0.889 0.444 N 1.336 10 residues pruned to eliminate duplicates Z: 12 8.002 1.806 0.340 0.590 0.818 0.545 CB 1.118 12 residues pruned to eliminate duplicates Z: 13 11.320 1.769 0.344 0.648 0.917 0.667 CA 1.307 13 residues pruned to eliminate duplicates Z: 14 8.266 1.757 0.480 0.437 0.846 0.615 N 1.113 14 residues pruned to eliminate duplicates Z: 16 7.387 1.770 0.104 0.392 0.933 0.667 CA 1.172 16 residues pruned to eliminate duplicates Z: 23 10.794 1.744 0.217 0.493 0.955 0.636 CA 1.143 23 residues pruned to eliminate duplicates Z: 10 3.792 1.598 0.126 0.525 0.778 0.556 CA 0.882 10 residues pruned to eliminate duplicates Z: 12 3.702 1.687 -0.105 0.403 0.818 0.364 CA 1.001 12 residues pruned to eliminate duplicates Z: 9 3.720 1.655 -0.066 0.561 0.875 0.625 CA 0.917 9 residues pruned to eliminate duplicates Z: 11 4.292 1.690 0.147 0.412 0.700 0.400 CA 1.097 11 residues pruned to eliminate duplicates Z: 34 12.771 1.893 0.172 0.392 0.879 0.485 CB 1.278 34 residues pruned to eliminate duplicates Z: 12 6.797 1.797 0.227 0.450 0.818 0.455 CA 1.196 12 residues pruned to eliminate duplicates Z: 24 12.642 2.016 0.064 0.416 0.957 0.391 CA 1.403 24 residues pruned to eliminate duplicates Z: 21 12.337 1.925 0.215 0.439 0.950 0.450 CA 1.322 21 residues pruned to eliminate duplicates Z: 20 6.912 1.714 0.355 0.311 0.789 0.526 CA 1.066 20 residues pruned to eliminate duplicates Z: 28 12.899 1.937 0.165 0.422 0.889 0.556 CA 1.342 28 residues pruned to eliminate duplicates Z: 31 13.361 1.913 0.154 0.383 0.900 0.433 CA 1.390 31 residues pruned to eliminate duplicates Z: 39 18.363 1.796 0.337 0.486 0.947 0.500 CA 1.328 39 residues pruned to eliminate duplicates Z: 22 9.407 1.855 0.257 0.424 0.810 0.429 CA 1.177 22 residues pruned to eliminate duplicates Z: 36 14.692 1.829 0.274 0.380 0.914 0.457 CA 1.326 36 residues pruned to eliminate duplicates Z: 14 6.641 1.939 0.102 0.441 0.769 0.462 CA 1.190 14 residues pruned to eliminate duplicates Z: 14 7.884 2.005 -0.022 0.452 0.846 0.462 CB 1.384 14 residues pruned to eliminate duplicates Z: 25 14.634 1.976 0.314 0.380 0.875 0.375 CB 1.494 25 residues pruned to eliminate duplicates Z: 12 11.616 1.991 0.371 0.396 0.909 0.364 CA 1.575 12 residues pruned to eliminate duplicates Z: 24 10.152 1.948 0.210 0.324 0.826 0.304 CB 1.318 24 residues pruned to eliminate duplicates Z: 38 15.889 1.869 0.254 0.420 0.919 0.405 CB 1.318 38 residues pruned to eliminate duplicates Z: 20 9.410 1.882 0.123 0.433 0.842 0.368 CB 1.301 20 residues pruned to eliminate duplicates Z: 18 9.441 1.858 0.218 0.375 0.882 0.176 CB 1.311 18 residues pruned to eliminate duplicates Z: 35 15.213 1.888 0.247 0.398 0.912 0.441 CA 1.355 35 residues pruned to eliminate duplicates Z: 25 10.209 1.945 0.270 0.317 0.750 0.333 CA 1.376 25 residues pruned to eliminate duplicates Z: 28 15.157 1.936 0.181 0.563 0.889 0.444 CB 1.350 28 residues pruned to eliminate duplicates Z: 46 14.479 1.835 0.200 0.389 0.844 0.400 CB 1.306 46 residues pruned to eliminate duplicates Z: 27 15.556 1.962 0.220 0.609 0.846 0.346 CB 1.359 27 residues pruned to eliminate duplicates Z: 47 19.171 1.889 0.281 0.501 0.870 0.457 CB 1.342 47 residues pruned to eliminate duplicates Z: 17 7.901 1.954 0.027 0.407 0.750 0.250 CB 1.447 17 residues pruned to eliminate duplicates Z: 16 10.291 1.823 0.393 0.647 0.867 0.333 CB 1.053 16 residues pruned to eliminate duplicates Z: 40 17.068 1.927 0.212 0.514 0.872 0.410 CA 1.323 40 residues pruned to eliminate duplicates Z: 11 5.432 1.719 0.432 0.548 0.800 0.400 CA 0.833 11 residues pruned to eliminate duplicates Z: 27 16.706 1.975 0.227 0.621 0.885 0.346 CB 1.364 27 residues pruned to eliminate duplicates Z: 29 14.938 1.919 0.181 0.584 0.857 0.393 CA 1.341 29 residues pruned to eliminate duplicates Z: 26 9.513 1.803 0.157 0.563 0.920 0.480 CB 0.933 26 residues pruned to eliminate duplicates Z: 14 10.512 1.941 0.223 0.755 0.846 0.538 CB 1.157 14 residues pruned to eliminate duplicates Z: 29 14.445 1.910 0.193 0.595 0.857 0.500 CB 1.276 29 residues pruned to eliminate duplicates Z: 14 11.985 1.848 0.522 0.797 0.923 0.615 CA 0.987 14 residues pruned to eliminate duplicates Z: 14 7.795 1.889 0.099 0.752 0.692 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 18 12.410 1.837 0.314 0.659 0.882 0.471 CA 1.219 18 residues pruned to eliminate duplicates Z: 12 5.017 1.807 0.107 0.163 0.727 0.455 CA 1.568 Z: 6 3.886 1.414 0.155 0.453 1.000 0.400 O 1.117 Z: 7 2.539 1.452 0.457 0.263 0.833 0.167 CA 0.770 7 residues pruned to eliminate duplicates Z: 9 5.338 1.714 0.462 0.071 1.000 0.125 CB 1.320 9 residues pruned to eliminate duplicates Z: 15 7.023 1.782 0.340 0.202 0.786 0.429 CA 1.426 21 residues pruned to eliminate duplicates Z: 6 3.144 1.467 0.159 0.307 1.000 0.600 CA 1.025 6 residues pruned to eliminate duplicates Z: 12 8.511 1.904 0.357 0.454 0.727 0.182 N 1.432 12 residues pruned to eliminate duplicates Z: 12 7.803 1.940 0.244 0.384 0.727 0.455 N 1.516 12 residues pruned to eliminate duplicates Z: 10 7.501 1.581 0.413 0.508 0.889 0.778 CB 1.250 10 residues pruned to eliminate duplicates Z: 12 6.167 1.626 0.416 0.337 0.727 0.545 N 1.326 12 residues pruned to eliminate duplicates Z: 11 5.574 1.685 0.142 0.359 0.900 0.800 N 1.185 11 residues pruned to eliminate duplicates Z: 12 8.281 1.659 0.435 0.485 0.818 0.636 N 1.301 12 residues pruned to eliminate duplicates Z: 13 8.082 1.636 0.735 0.296 0.833 0.333 N 1.240 13 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 13 B: 15 C: 64 D: 22 CC for partial structure against native data = 16.36 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.359, Connect. = 0.613 for dens.mod. cycle 1 = 0.300, Contrast = 0.411, Connect. = 0.636 for dens.mod. cycle 2 = 0.300, Contrast = 0.456, Connect. = 0.666 for dens.mod. cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.443, Connect. = 0.667 for dens.mod. cycle 5 = 0.300, Contrast = 0.441, Connect. = 0.670 for dens.mod. cycle 6 = 0.300, Contrast = 0.441, Connect. = 0.673 for dens.mod. cycle 7 = 0.300, Contrast = 0.441, Connect. = 0.676 for dens.mod. cycle 8 = 0.300, Contrast = 0.441, Connect. = 0.678 for dens.mod. cycle 9 = 0.300, Contrast = 0.441, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1897 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 230 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.124 1.660 0.271 0.874 0.833 0.833 CB 1.034 B: 12 8.293 1.873 0.368 0.380 0.818 0.455 CB 1.356 C: 18 11.990 1.763 0.613 0.446 0.882 0.412 CB 1.225 12 residues pruned to eliminate duplicates D: 23 12.280 1.758 0.545 0.424 0.864 0.409 CB 1.208 17 residues pruned to eliminate duplicates E: 6 5.807 1.676 0.011 0.858 1.000 0.800 CB 1.128 6 residues pruned to eliminate duplicates F: 13 6.382 1.805 0.269 0.307 0.750 0.500 CB 1.329 13 residues pruned to eliminate duplicates G: 18 13.950 1.716 0.529 0.794 0.882 0.706 CB 1.130 8 residues pruned to eliminate duplicates H: 9 5.319 1.723 0.176 0.878 1.000 0.875 CB 0.673 9 residues pruned to eliminate duplicates I: 8 6.686 1.802 0.077 0.676 1.000 0.714 CB 1.107 6 1.924 1.511 0.702 0.291 0.600 0.400 CB 0.704 ? J: 13 7.796 1.955 0.227 0.399 0.750 0.250 CB 1.391 K: 9 5.314 1.804 0.181 0.279 0.875 0.625 CB 1.294 L: 7 5.802 1.768 0.374 0.491 0.833 0.500 N 1.180 7 residues pruned to eliminate duplicates M: 11 7.318 1.637 0.399 0.499 0.800 0.700 N 1.264 N: 21 10.927 1.754 0.441 0.452 0.800 0.500 CA 1.269 8 residues pruned to eliminate duplicates O: 15 9.733 1.695 0.234 0.830 1.000 0.714 CB 0.935 P: 8 8.444 1.778 0.331 0.578 1.000 0.714 N 1.251 10 residues pruned to eliminate duplicates Q: 6 7.539 1.971 -0.175 0.870 1.000 1.000 CB 1.514 6 residues pruned to eliminate duplicates R: 6 9.562 1.906 0.094 0.818 1.000 0.800 CB 1.556 6 residues pruned to eliminate duplicates S: 8 4.721 1.768 0.230 0.315 0.714 0.429 CB 1.409 T: 13 9.583 1.764 0.339 0.522 1.000 0.583 CA 1.146 12 residues pruned to eliminate duplicates U: 7 4.578 1.620 0.162 0.543 0.833 0.833 C 1.142 8 residues pruned to eliminate duplicates V: 8 3.734 1.542 0.272 0.799 1.000 0.857 CB 0.554 W: 15 15.472 1.857 0.293 0.879 1.000 0.786 CA 1.249 14 residues pruned to eliminate duplicates 6 0.988 1.116 0.834 0.291 0.600 0.600 N 0.455 ? X: 15 12.252 1.834 0.244 0.879 0.929 0.643 CB 1.120 15 residues pruned to eliminate duplicates Y: 22 9.894 1.877 0.224 0.375 0.857 0.333 CB 1.254 26 residues pruned to eliminate duplicates Z: 8 8.283 1.798 0.175 0.627 1.000 0.714 N 1.316 7 residues pruned to eliminate duplicates Z: 11 5.954 1.608 0.484 0.493 0.800 0.600 N 0.994 23 residues pruned to eliminate duplicates Z: 17 10.865 1.780 0.315 0.812 0.812 0.688 CA 1.089 17 residues pruned to eliminate duplicates Z: 8 4.308 1.683 0.379 0.545 0.714 0.571 CA 0.940 8 residues pruned to eliminate duplicates Z: 6 3.809 1.787 -0.001 0.673 0.800 0.600 CB 1.017 6 residues pruned to eliminate duplicates Z: 11 9.651 1.710 0.180 0.694 1.000 0.600 CA 1.267 11 residues pruned to eliminate duplicates Z: 17 12.192 1.841 0.440 0.430 0.938 0.500 CB 1.319 17 residues pruned to eliminate duplicates Z: 14 11.499 1.735 0.677 0.719 0.923 0.308 CB 0.974 14 residues pruned to eliminate duplicates Z: 8 3.849 1.584 0.172 0.865 1.000 0.429 CB 0.574 9 residues pruned to eliminate duplicates Z: 7 2.378 1.487 0.362 0.250 0.833 0.333 CA 0.767 6 residues pruned to eliminate duplicates Z: 14 15.190 2.071 0.586 0.517 0.846 0.769 CB 1.490 16 residues pruned to eliminate duplicates Z: 10 3.593 1.619 0.100 0.408 0.667 0.333 CB 1.111 10 residues pruned to eliminate duplicates Z: 6 2.434 1.621 0.466 0.100 0.800 0.200 CB 0.954 Z: 7 5.914 1.710 0.450 0.555 0.833 0.667 N 1.107 7 residues pruned to eliminate duplicates Z: 11 7.339 1.861 0.039 0.859 0.900 0.500 CB 0.982 11 residues pruned to eliminate duplicates Z: 16 10.370 1.771 0.314 0.514 0.867 0.333 CB 1.309 17 residues pruned to eliminate duplicates Z: 9 7.707 1.789 0.153 0.540 0.875 0.500 N 1.451 9 residues pruned to eliminate duplicates Z: 13 10.232 1.733 0.202 0.844 1.000 0.750 CB 1.055 13 residues pruned to eliminate duplicates Z: 10 5.046 1.577 0.577 0.325 0.778 0.667 CB 1.054 8 residues pruned to eliminate duplicates Z: 19 10.518 1.583 0.337 0.611 0.944 0.500 CA 1.116 19 residues pruned to eliminate duplicates Z: 40 14.305 1.813 0.246 0.450 0.846 0.487 CA 1.262 40 residues pruned to eliminate duplicates Z: 10 8.455 1.668 0.490 0.571 0.889 0.889 N 1.191 10 residues pruned to eliminate duplicates Z: 10 10.154 1.793 0.653 0.839 1.000 0.556 CB 0.853 10 residues pruned to eliminate duplicates Z: 15 15.418 1.868 0.588 0.528 1.000 0.571 CB 1.351 15 residues pruned to eliminate duplicates Z: 6 2.130 1.310 0.344 0.287 0.800 0.400 CA 0.860 Z: 9 10.117 1.777 0.596 0.354 1.000 0.625 CB 1.477 9 residues pruned to eliminate duplicates Z: 11 13.685 1.840 0.492 0.737 1.000 0.700 CA 1.275 11 residues pruned to eliminate duplicates Z: 13 6.616 1.689 0.300 0.407 0.833 0.417 CB 1.150 13 residues pruned to eliminate duplicates Z: 14 16.243 1.789 0.728 0.881 0.846 0.462 CB 1.248 14 residues pruned to eliminate duplicates Z: 6 4.463 1.394 0.203 0.758 1.000 0.600 CB 0.946 Z: 9 3.329 1.191 0.413 0.577 1.000 0.500 CB 0.649 Z: 6 2.340 1.345 0.374 0.707 0.800 0.600 CB 0.586 Z: 7 10.317 1.803 0.521 0.824 1.000 0.667 CB 1.161 7 residues pruned to eliminate duplicates Z: 37 14.473 1.894 0.083 0.531 0.861 0.528 CA 1.324 37 residues pruned to eliminate duplicates Z: 7 2.805 1.271 0.679 0.423 0.667 0.500 N 0.872 Z: 6 2.026 1.293 0.547 0.100 0.800 0.400 CA 0.943 Z: 8 9.945 1.773 0.542 0.774 1.000 0.857 CB 1.079 8 residues pruned to eliminate duplicates Z: 10 5.011 1.469 0.619 0.340 0.667 0.556 C 1.254 10 residues pruned to eliminate duplicates Z: 10 10.687 1.997 0.500 0.357 0.889 0.667 CB 1.561 10 residues pruned to eliminate duplicates Z: 35 12.628 1.813 0.488 0.399 0.794 0.559 CA 1.125 35 residues pruned to eliminate duplicates Z: 7 3.451 1.437 -0.319 0.699 1.000 0.833 CB 1.201 7 residues pruned to eliminate duplicates Z: 21 10.194 1.901 0.163 0.377 0.950 0.400 CB 1.238 21 residues pruned to eliminate duplicates Z: 10 3.848 1.353 0.629 0.260 0.778 0.556 O 0.985 Z: 6 4.007 1.545 0.639 0.688 0.800 0.600 CB 0.745 7 1.902 1.399 0.567 0.199 0.667 0.333 N 0.760 ? Z: 30 14.347 1.823 0.331 0.445 0.897 0.517 CA 1.295 30 residues pruned to eliminate duplicates Z: 7 4.227 1.653 0.560 0.245 0.833 0.500 CB 1.078 8 residues pruned to eliminate duplicates Z: 15 9.322 1.896 0.129 0.463 0.929 0.214 CB 1.301 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.804 1.654 0.332 0.199 0.714 0.571 CB 1.309 8 residues pruned to eliminate duplicates Z: 6 3.710 1.358 0.923 0.461 0.800 0.400 N 0.827 6 residues pruned to eliminate duplicates Z: 15 5.583 1.566 0.340 0.303 0.857 0.500 CB 1.034 13 residues pruned to eliminate duplicates Z: 6 4.224 1.374 0.953 0.422 0.800 0.200 CA 0.955 Z: 7 8.503 1.664 0.648 0.497 1.000 0.667 CA 1.269 7 residues pruned to eliminate duplicates Z: 16 15.263 1.954 0.535 0.515 1.000 0.533 CB 1.295 16 residues pruned to eliminate duplicates Z: 14 17.038 2.034 0.567 0.499 1.000 0.538 CB 1.484 17 residues pruned to eliminate duplicates Z: 9 10.294 1.964 0.071 0.634 1.000 0.750 CB 1.526 9 residues pruned to eliminate duplicates Z: 17 13.193 1.869 0.546 0.436 1.000 0.625 CB 1.219 15 residues pruned to eliminate duplicates Z: 7 13.355 1.977 0.556 0.833 0.833 0.500 CB 1.596 9 residues pruned to eliminate duplicates Z: 9 8.784 1.638 0.485 0.739 0.875 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 16 15.983 1.952 0.678 0.508 0.933 0.533 CB 1.339 16 residues pruned to eliminate duplicates Z: 8 12.425 1.896 0.523 0.846 1.000 0.857 CB 1.208 8 residues pruned to eliminate duplicates Z: 8 5.597 1.725 0.582 0.255 0.857 0.429 CA 1.198 5 residues pruned to eliminate duplicates Z: 18 14.982 1.817 0.327 0.706 1.000 0.824 CB 1.250 18 residues pruned to eliminate duplicates Z: 13 6.952 1.725 0.438 0.280 0.833 0.333 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 5.730 1.732 -0.089 0.825 1.000 1.000 CB 1.225 6 residues pruned to eliminate duplicates Z: 6 6.787 2.004 0.630 0.360 0.800 0.600 CB 1.351 6 residues pruned to eliminate duplicates Z: 14 10.471 1.772 0.555 0.588 0.846 0.462 CB 1.144 14 residues pruned to eliminate duplicates Z: 15 11.608 1.720 0.551 0.535 0.929 0.429 CA 1.209 15 residues pruned to eliminate duplicates Z: 15 15.073 1.860 0.431 0.693 1.000 0.500 CA 1.268 15 residues pruned to eliminate duplicates Z: 12 9.829 1.839 0.428 0.724 0.818 0.727 CA 1.127 12 residues pruned to eliminate duplicates Z: 17 9.217 1.803 0.535 0.533 0.812 0.562 CB 0.992 17 residues pruned to eliminate duplicates Z: 20 12.810 1.684 0.584 0.666 0.842 0.526 CB 1.122 20 residues pruned to eliminate duplicates Z: 13 10.792 1.799 0.387 0.729 0.833 0.500 CA 1.219 13 residues pruned to eliminate duplicates Z: 14 8.282 1.683 0.163 0.606 0.923 0.615 N 1.149 14 residues pruned to eliminate duplicates Z: 8 8.741 1.856 0.459 0.512 1.000 0.429 CA 1.205 8 residues pruned to eliminate duplicates Z: 10 7.525 1.810 0.559 0.433 0.778 0.333 CA 1.226 10 residues pruned to eliminate duplicates Z: 32 12.307 1.803 0.280 0.397 0.871 0.548 CA 1.225 32 residues pruned to eliminate duplicates Z: 24 14.618 1.874 0.267 0.533 0.957 0.696 CA 1.299 24 residues pruned to eliminate duplicates Z: 24 11.635 1.820 0.398 0.435 0.870 0.609 CA 1.173 24 residues pruned to eliminate duplicates Z: 44 14.185 1.779 0.206 0.397 0.837 0.395 CA 1.342 44 residues pruned to eliminate duplicates Z: 44 16.719 1.847 0.123 0.545 0.884 0.488 CB 1.332 44 residues pruned to eliminate duplicates Z: 16 6.544 1.812 0.269 0.376 0.800 0.667 CA 1.049 16 residues pruned to eliminate duplicates Z: 29 12.438 1.809 0.299 0.440 0.857 0.607 CA 1.242 29 residues pruned to eliminate duplicates Z: 29 11.895 1.811 0.190 0.446 0.893 0.536 CA 1.236 29 residues pruned to eliminate duplicates Z: 34 13.302 1.848 0.259 0.430 0.818 0.455 CA 1.308 34 residues pruned to eliminate duplicates Z: 14 8.771 1.839 0.403 0.439 0.846 0.615 CA 1.187 14 residues pruned to eliminate duplicates Z: 14 9.009 1.837 0.365 0.492 1.000 0.615 CA 1.005 14 residues pruned to eliminate duplicates Z: 46 16.342 1.871 0.272 0.424 0.844 0.444 CA 1.312 46 residues pruned to eliminate duplicates Z: 15 6.813 1.753 0.188 0.429 0.929 0.500 CA 1.015 15 residues pruned to eliminate duplicates Z: 39 16.943 1.913 0.333 0.456 0.816 0.342 CA 1.381 39 residues pruned to eliminate duplicates Z: 16 8.320 1.818 0.525 0.383 0.800 0.600 CA 1.097 16 residues pruned to eliminate duplicates Z: 43 15.612 1.856 0.337 0.511 0.833 0.452 CB 1.152 43 residues pruned to eliminate duplicates Z: 7 7.543 1.583 0.927 0.472 1.000 0.500 CA 1.039 7 residues pruned to eliminate duplicates Z: 31 13.561 1.862 0.279 0.366 0.900 0.433 CA 1.334 31 residues pruned to eliminate duplicates Z: 25 12.474 1.785 0.218 0.569 0.833 0.292 CB 1.315 25 residues pruned to eliminate duplicates Z: 6 7.009 1.843 0.148 0.555 1.000 0.600 CA 1.404 6 residues pruned to eliminate duplicates Z: 11 7.596 1.994 0.178 0.421 0.700 0.400 CB 1.586 11 residues pruned to eliminate duplicates Z: 11 7.957 1.885 0.325 0.443 0.900 0.200 CB 1.186 11 residues pruned to eliminate duplicates Z: 15 7.284 1.941 0.029 0.500 0.714 0.143 CB 1.363 15 residues pruned to eliminate duplicates Z: 24 14.209 1.896 0.295 0.633 0.913 0.478 CA 1.166 24 residues pruned to eliminate duplicates Z: 13 10.547 1.818 0.227 0.800 0.917 0.667 CA 1.146 13 residues pruned to eliminate duplicates Z: 20 13.720 1.845 0.401 0.476 0.947 0.368 CB 1.318 20 residues pruned to eliminate duplicates Z: 17 8.484 1.770 0.294 0.420 0.750 0.438 CB 1.342 17 residues pruned to eliminate duplicates Z: 7 5.962 1.946 0.455 0.791 0.833 0.833 CB 0.799 7 residues pruned to eliminate duplicates Z: 12 7.659 1.814 -0.006 0.784 1.000 0.818 CA 0.997 12 residues pruned to eliminate duplicates Z: 6 7.964 2.063 0.455 0.778 0.800 0.800 CA 1.161 6 residues pruned to eliminate duplicates Z: 14 13.408 1.807 0.327 0.779 1.000 0.615 N 1.213 14 residues pruned to eliminate duplicates Z: 12 7.839 1.837 0.530 0.841 0.909 0.636 CB 0.690 12 residues pruned to eliminate duplicates Z: 12 7.422 1.862 0.230 0.861 1.000 0.545 CB 0.718 12 residues pruned to eliminate duplicates Z: 11 8.284 1.775 0.149 0.820 0.900 0.700 CB 1.081 11 residues pruned to eliminate duplicates Z: 12 6.339 1.757 0.340 0.791 1.000 0.455 CB 0.629 12 residues pruned to eliminate duplicates Z: 12 5.848 1.858 0.478 0.787 0.818 0.636 CB 0.610 12 residues pruned to eliminate duplicates Z: 31 15.265 1.794 0.392 0.528 0.900 0.500 CB 1.207 31 residues pruned to eliminate duplicates Z: 12 4.640 1.691 0.217 0.240 0.909 0.455 CB 1.011 12 residues pruned to eliminate duplicates Z: 11 7.180 1.786 0.433 0.196 0.900 0.200 CB 1.418 10 residues pruned to eliminate duplicates Z: 6 5.007 1.553 0.515 0.293 1.000 0.600 CA 1.199 5 residues pruned to eliminate duplicates Z: 7 3.642 1.338 0.266 0.323 1.000 0.333 N 1.067 7 residues pruned to eliminate duplicates Z: 10 9.564 1.630 0.431 0.513 1.000 0.556 N 1.350 10 residues pruned to eliminate duplicates 113 residues left after pruning, divided into chains as follows: A: 21 B: 8 C: 64 D: 9 E: 11 CC for partial structure against native data = 17.09 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.364, Connect. = 0.613 for dens.mod. cycle 1 = 0.300, Contrast = 0.410, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.456, Connect. = 0.665 for dens.mod. cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.442, Connect. = 0.665 for dens.mod. cycle 5 = 0.300, Contrast = 0.440, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.440, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.440, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.440, Connect. = 0.676 for dens.mod. cycle 9 = 0.300, Contrast = 0.441, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1873 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 233 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 10.248 1.982 0.326 0.580 0.889 0.667 CB 1.354 B: 6 6.929 1.738 0.101 0.868 1.000 1.000 CB 1.184 C: 18 7.871 1.723 0.363 0.393 0.824 0.412 CB 1.105 10 residues pruned to eliminate duplicates D: 6 4.589 2.012 0.038 0.486 0.600 0.600 CB 1.661 6 residues pruned to eliminate duplicates E: 10 7.714 1.595 0.399 0.654 0.778 0.778 N 1.284 F: 15 12.296 1.725 0.358 0.891 0.929 0.714 CB 1.086 6 residues pruned to eliminate duplicates G: 6 4.913 1.917 -0.285 0.794 1.000 0.800 CB 1.239 6 residues pruned to eliminate duplicates H: 7 3.781 1.432 0.632 0.532 0.833 0.667 CB 0.768 I: 14 12.896 2.038 0.180 0.480 0.923 0.231 CB 1.645 J: 7 5.623 1.707 0.505 0.309 0.833 0.333 CA 1.325 K: 8 11.189 1.725 0.328 0.868 1.000 0.857 CB 1.350 8 residues pruned to eliminate duplicates L: 13 4.405 1.395 0.211 0.442 0.917 0.500 CB 0.872 M: 10 4.197 1.657 0.176 0.260 0.778 0.444 CB 1.216 N: 18 9.041 1.781 0.214 0.389 0.941 0.471 CB 1.212 12 residues pruned to eliminate duplicates O: 12 6.506 1.634 0.313 0.459 0.909 0.636 N 1.049 12 residues pruned to eliminate duplicates P: 8 7.353 1.696 0.270 0.808 1.000 0.571 CA 0.987 Q: 8 4.657 1.862 0.178 0.183 0.857 0.429 CB 1.371 8 residues pruned to eliminate duplicates R: 7 2.858 1.401 0.575 0.248 0.667 0.500 C 1.060 S: 18 6.020 1.789 0.349 0.321 0.588 0.412 CB 1.253 T: 14 11.311 1.810 0.423 0.454 1.000 0.538 CA 1.277 18 residues pruned to eliminate duplicates U: 13 11.027 1.762 0.591 0.828 0.917 0.667 CB 0.933 7 residues pruned to eliminate duplicates 6 1.499 1.488 -0.038 0.554 0.800 0.400 CB 0.555 ? V: 10 13.908 1.771 0.517 0.790 1.000 0.667 CA 1.337 10 residues pruned to eliminate duplicates W: 9 5.480 1.790 0.184 0.317 0.750 0.500 N 1.491 X: 35 14.774 1.863 0.266 0.531 0.882 0.471 CA 1.182 40 residues pruned to eliminate duplicates Y: 17 6.420 1.686 0.479 0.252 0.875 0.500 CB 0.978 17 residues pruned to eliminate duplicates Z: 12 3.824 1.572 0.289 0.292 0.636 0.636 N 1.130 8 residues pruned to eliminate duplicates Z: 14 8.324 1.638 0.583 0.722 0.769 0.538 CB 0.947 14 residues pruned to eliminate duplicates Z: 8 3.051 1.620 0.129 0.726 0.714 0.714 N 0.720 Z: 8 8.580 1.855 0.115 0.776 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates Z: 12 11.388 1.610 0.736 0.700 0.909 0.545 CB 1.127 12 residues pruned to eliminate duplicates Z: 8 10.195 2.143 0.058 0.732 1.000 0.714 CB 1.380 8 residues pruned to eliminate duplicates Z: 13 4.443 1.653 0.093 0.399 0.750 0.333 CA 1.052 8 residues pruned to eliminate duplicates Z: 8 3.554 1.513 0.201 0.418 0.857 0.286 CA 0.939 Z: 11 12.543 1.585 0.673 0.865 1.000 0.700 CB 1.096 11 residues pruned to eliminate duplicates Z: 9 6.076 1.904 0.099 0.639 0.875 0.750 CB 1.030 9 residues pruned to eliminate duplicates Z: 8 9.968 1.758 0.271 0.866 1.000 1.000 CB 1.234 8 residues pruned to eliminate duplicates Z: 8 4.773 1.848 -0.125 0.855 1.000 0.714 CB 0.824 8 residues pruned to eliminate duplicates Z: 6 4.621 1.923 -0.043 0.702 1.000 0.600 CB 0.934 6 residues pruned to eliminate duplicates 6 1.309 1.029 0.073 0.449 0.800 0.400 CB 0.698 ? Z: 9 3.709 1.299 0.306 0.521 0.750 0.500 CB 1.010 Z: 6 7.112 1.839 -0.028 0.866 1.000 0.400 CB 1.302 6 residues pruned to eliminate duplicates Z: 8 5.639 1.711 0.188 0.674 0.857 0.857 N 1.042 Z: 17 7.971 1.847 0.171 0.414 0.875 0.438 CB 1.152 17 residues pruned to eliminate duplicates 6 1.571 1.461 -0.166 0.370 1.000 0.600 N 0.663 ? Z: 15 18.286 1.899 0.473 0.853 1.000 0.786 CA 1.291 15 residues pruned to eliminate duplicates Z: 6 3.285 1.783 0.210 0.298 0.800 0.600 CA 1.066 6 residues pruned to eliminate duplicates Z: 6 2.058 1.376 0.059 0.509 0.800 0.600 CB 0.782 Z: 6 2.047 1.423 0.050 0.396 0.800 0.400 CB 0.855 Z: 9 7.086 1.750 0.368 0.348 0.875 0.750 CB 1.410 10 residues pruned to eliminate duplicates Z: 10 4.271 1.372 0.295 0.444 0.778 0.556 CA 1.091 Z: 6 2.088 1.299 0.441 0.427 0.600 0.400 CB 0.897 Z: 17 10.093 1.692 0.555 0.717 0.750 0.438 CA 1.050 17 residues pruned to eliminate duplicates 7 1.611 1.591 -0.274 0.402 0.833 0.500 CB 0.758 ? Z: 8 6.440 1.652 0.208 0.444 1.000 0.714 O 1.292 8 residues pruned to eliminate duplicates Z: 6 3.652 1.326 0.210 0.680 0.800 0.600 CB 1.079 6 1.549 1.280 0.229 0.294 1.000 0.400 CA 0.555 ? Z: 6 3.494 1.463 0.198 0.650 0.800 0.600 C 0.968 Z: 22 9.561 1.638 0.312 0.593 0.810 0.476 CA 1.097 25 residues pruned to eliminate duplicates Z: 17 16.192 1.746 0.593 0.845 1.000 0.750 CA 1.082 17 residues pruned to eliminate duplicates Z: 8 2.853 1.350 0.718 0.349 0.857 0.571 CB 0.639 Z: 13 6.306 1.645 -0.142 0.625 0.833 0.667 CB 1.376 17 residues pruned to eliminate duplicates Z: 11 4.943 1.623 0.445 0.277 0.700 0.400 CB 1.226 11 residues pruned to eliminate duplicates Z: 7 2.174 1.484 0.214 0.248 0.667 0.500 O 0.988 Z: 17 11.243 1.764 0.330 0.457 0.938 0.750 CB 1.336 22 residues pruned to eliminate duplicates Z: 6 2.062 1.047 0.607 0.303 1.000 0.400 CA 0.682 Using tripeptides from previous cycle as seeds Z: 6 2.663 1.543 0.164 0.318 0.800 0.400 CB 1.013 6 1.459 1.205 0.741 0.127 0.600 0.400 N 0.826 ? Z: 7 3.613 1.350 0.862 0.374 0.833 0.500 N 0.806 Z: 9 12.111 2.050 0.488 0.648 0.875 0.500 CB 1.398 9 residues pruned to eliminate duplicates Z: 10 12.296 2.024 0.510 0.610 0.889 0.556 CB 1.359 10 residues pruned to eliminate duplicates Z: 9 11.759 2.051 0.525 0.608 0.875 0.625 CB 1.370 10 residues pruned to eliminate duplicates Z: 7 14.823 2.020 0.499 0.762 1.000 0.667 CB 1.583 7 residues pruned to eliminate duplicates Z: 15 14.621 1.951 0.560 0.515 0.929 0.643 CB 1.362 17 residues pruned to eliminate duplicates Z: 7 10.191 1.939 0.522 0.821 1.000 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 2.963 2.018 0.140 0.225 0.500 0.167 CB 1.451 11 residues pruned to eliminate duplicates Z: 8 6.029 1.753 0.203 0.437 0.857 0.429 CB 1.345 8 residues pruned to eliminate duplicates Z: 7 3.858 1.976 0.326 0.268 0.667 0.333 CB 1.174 7 residues pruned to eliminate duplicates Z: 8 4.234 1.900 0.451 0.202 0.714 0.429 CA 1.157 8 residues pruned to eliminate duplicates Z: 16 12.726 1.852 0.427 0.578 0.933 0.533 CA 1.236 16 residues pruned to eliminate duplicates Z: 13 12.488 1.883 0.978 0.602 0.917 0.500 CB 0.958 13 residues pruned to eliminate duplicates Z: 25 16.979 1.831 0.404 0.650 0.958 0.583 CA 1.224 25 residues pruned to eliminate duplicates Z: 15 12.191 1.838 0.620 0.642 0.857 0.571 CB 1.118 15 residues pruned to eliminate duplicates Z: 16 14.960 1.800 0.626 0.614 0.933 0.667 CB 1.269 16 residues pruned to eliminate duplicates Z: 14 8.327 1.793 0.329 0.657 0.769 0.538 CA 1.089 14 residues pruned to eliminate duplicates Z: 10 9.542 1.849 0.058 0.776 1.000 0.778 CA 1.274 10 residues pruned to eliminate duplicates Z: 13 4.918 1.743 0.172 0.686 0.833 0.583 CA 0.703 13 residues pruned to eliminate duplicates Z: 19 16.725 1.799 0.513 0.692 0.944 0.667 CB 1.287 19 residues pruned to eliminate duplicates Z: 13 9.914 1.666 0.397 0.714 0.917 0.750 CA 1.106 13 residues pruned to eliminate duplicates Z: 53 17.970 1.872 0.207 0.494 0.885 0.423 CA 1.255 53 residues pruned to eliminate duplicates Z: 15 7.507 1.788 0.441 0.430 0.857 0.286 CA 0.977 15 residues pruned to eliminate duplicates Z: 38 15.333 1.923 0.173 0.460 0.892 0.351 CA 1.306 38 residues pruned to eliminate duplicates Z: 29 18.344 1.801 0.362 0.605 0.964 0.500 CB 1.327 29 residues pruned to eliminate duplicates Z: 46 19.941 1.878 0.331 0.497 0.867 0.378 CA 1.376 46 residues pruned to eliminate duplicates Z: 36 16.208 1.887 0.181 0.488 0.886 0.600 CA 1.404 36 residues pruned to eliminate duplicates Z: 37 14.382 1.913 0.179 0.444 0.861 0.500 CA 1.308 37 residues pruned to eliminate duplicates Z: 38 15.348 1.870 0.332 0.451 0.838 0.432 CA 1.271 38 residues pruned to eliminate duplicates Z: 40 15.151 1.882 0.343 0.431 0.769 0.410 CA 1.341 40 residues pruned to eliminate duplicates Z: 21 9.395 1.829 0.190 0.415 0.900 0.450 CA 1.172 21 residues pruned to eliminate duplicates Z: 24 9.998 1.806 0.196 0.369 0.826 0.391 CA 1.344 24 residues pruned to eliminate duplicates Z: 47 16.342 1.846 0.275 0.439 0.870 0.435 CA 1.254 47 residues pruned to eliminate duplicates Z: 35 11.849 1.859 0.122 0.420 0.824 0.441 CB 1.286 35 residues pruned to eliminate duplicates Z: 21 6.133 1.705 0.199 0.272 0.750 0.300 CB 1.158 21 residues pruned to eliminate duplicates Z: 30 12.789 1.863 0.218 0.453 0.897 0.310 CA 1.225 30 residues pruned to eliminate duplicates Z: 18 7.496 1.880 0.176 0.274 0.882 0.471 CA 1.204 18 residues pruned to eliminate duplicates Z: 40 14.678 1.898 0.311 0.421 0.769 0.359 CA 1.333 40 residues pruned to eliminate duplicates Z: 28 14.822 1.923 0.275 0.395 0.889 0.481 CA 1.463 28 residues pruned to eliminate duplicates Z: 28 7.792 1.745 0.194 0.302 0.778 0.481 CB 1.155 28 residues pruned to eliminate duplicates Z: 9 4.413 1.885 -0.036 0.381 0.875 0.750 CB 1.114 9 residues pruned to eliminate duplicates Z: 34 14.524 1.899 0.198 0.517 0.879 0.455 CA 1.244 34 residues pruned to eliminate duplicates Z: 34 14.700 1.884 0.266 0.384 0.909 0.333 CA 1.334 34 residues pruned to eliminate duplicates Z: 15 12.231 1.973 0.242 0.506 0.929 0.214 CA 1.428 15 residues pruned to eliminate duplicates Z: 10 9.013 1.996 0.400 0.306 1.000 0.444 CA 1.333 10 residues pruned to eliminate duplicates Z: 32 12.416 1.922 0.289 0.404 0.774 0.323 CA 1.286 32 residues pruned to eliminate duplicates Z: 24 12.688 1.951 0.124 0.579 0.783 0.435 CA 1.429 24 residues pruned to eliminate duplicates Z: 32 13.578 1.879 0.209 0.414 0.903 0.290 CA 1.301 32 residues pruned to eliminate duplicates Z: 7 8.189 1.913 0.156 0.603 0.833 0.167 N 1.645 7 residues pruned to eliminate duplicates Z: 31 14.829 1.903 0.314 0.436 0.867 0.367 CA 1.334 31 residues pruned to eliminate duplicates Z: 14 8.205 1.947 0.267 0.479 0.692 0.308 CA 1.362 14 residues pruned to eliminate duplicates Z: 22 11.483 2.007 0.146 0.432 0.857 0.238 CA 1.363 22 residues pruned to eliminate duplicates Z: 15 10.659 2.009 0.265 0.475 0.786 0.143 CA 1.464 15 residues pruned to eliminate duplicates Z: 11 7.347 1.933 0.058 0.438 0.800 0.300 CA 1.514 11 residues pruned to eliminate duplicates Z: 39 16.450 1.869 0.313 0.472 0.895 0.368 CA 1.250 39 residues pruned to eliminate duplicates Z: 19 8.665 1.697 0.326 0.359 0.833 0.389 CB 1.268 19 residues pruned to eliminate duplicates Z: 23 13.545 1.919 0.292 0.514 0.818 0.273 CB 1.403 23 residues pruned to eliminate duplicates Z: 56 19.892 1.879 0.351 0.511 0.855 0.382 CB 1.223 56 residues pruned to eliminate duplicates Z: 8 7.992 1.743 0.501 0.587 1.000 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 28 14.544 1.904 0.140 0.548 0.926 0.259 CA 1.328 28 residues pruned to eliminate duplicates Z: 24 11.546 1.781 0.194 0.598 0.826 0.478 N 1.248 24 residues pruned to eliminate duplicates Z: 12 11.642 1.881 0.208 0.865 1.000 0.636 N 1.132 12 residues pruned to eliminate duplicates Z: 19 8.662 1.805 0.052 0.583 0.833 0.389 N 1.191 19 residues pruned to eliminate duplicates Z: 21 13.215 1.882 0.318 0.601 0.850 0.500 CB 1.272 21 residues pruned to eliminate duplicates Z: 11 12.742 1.901 0.447 0.877 0.900 0.700 N 1.182 11 residues pruned to eliminate duplicates Z: 15 10.692 1.761 0.421 0.757 0.929 0.571 CB 0.978 15 residues pruned to eliminate duplicates Z: 16 8.772 1.701 0.475 0.602 0.800 0.533 N 1.025 16 residues pruned to eliminate duplicates Z: 19 12.196 1.699 0.340 0.701 0.944 0.667 N 1.114 19 residues pruned to eliminate duplicates Z: 7 3.910 1.461 0.382 0.306 1.000 0.667 O 0.981 7 residues pruned to eliminate duplicates Z: 11 7.135 1.636 0.236 0.460 1.000 0.300 CB 1.163 9 residues pruned to eliminate duplicates Z: 7 5.856 1.814 0.347 0.426 1.000 0.333 CB 1.056 7 residues pruned to eliminate duplicates Z: 12 4.131 1.793 0.433 0.106 0.636 0.091 CB 1.256 8 residues pruned to eliminate duplicates Z: 6 3.168 1.436 0.721 0.380 0.600 0.200 CB 1.086 4 residues pruned to eliminate duplicates Z: 6 4.616 1.552 0.619 0.386 0.800 0.400 CA 1.159 6 residues pruned to eliminate duplicates Z: 15 7.959 1.805 0.352 0.416 0.714 0.714 CB 1.331 13 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 8 D: 63 E: 9 F: 10 CC for partial structure against native data = 16.33 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.367, Connect. = 0.615 for dens.mod. cycle 1 = 0.300, Contrast = 0.410, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.457, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.447, Connect. = 0.663 for dens.mod. cycle 4 = 0.300, Contrast = 0.443, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.441, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.441, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.442, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.442, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.443, Connect. = 0.677 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1870 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 8.099 1.961 0.332 0.599 0.889 0.556 CB 1.057 B: 17 13.783 1.734 0.338 0.817 1.000 0.938 CB 1.127 C: 9 10.698 2.112 0.189 0.644 0.875 0.625 CB 1.505 10 residues pruned to eliminate duplicates D: 12 4.603 1.752 0.345 0.404 0.727 0.545 CA 0.895 E: 11 8.068 1.872 0.603 0.441 0.700 0.600 CA 1.290 10 residues pruned to eliminate duplicates F: 8 7.373 1.706 0.026 0.846 1.000 0.857 CB 1.183 8 residues pruned to eliminate duplicates G: 6 6.716 1.768 0.079 0.808 1.000 0.800 CB 1.204 6 residues pruned to eliminate duplicates H: 12 7.302 1.684 0.171 0.470 0.909 0.545 CB 1.266 I: 16 14.953 1.717 0.612 0.850 0.933 0.800 CB 1.107 17 residues pruned to eliminate duplicates J: 7 3.176 1.690 0.152 0.524 0.833 0.333 CB 0.780 K: 6 3.009 1.643 0.395 0.299 0.600 0.400 N 1.224 L: 13 8.267 1.758 0.214 0.823 0.917 0.417 CB 0.922 M: 10 4.586 1.634 0.302 0.239 0.778 0.222 O 1.251 N: 9 2.395 1.357 0.252 0.222 0.875 0.500 CB 0.789 O: 15 11.782 1.658 0.284 0.801 1.000 0.714 CB 1.137 12 residues pruned to eliminate duplicates P: 11 5.659 1.863 0.150 0.514 0.700 0.500 CB 1.177 11 residues pruned to eliminate duplicates Q: 14 7.125 1.738 0.275 0.476 0.692 0.462 CB 1.320 9 residues pruned to eliminate duplicates R: 11 10.501 1.745 0.092 0.847 1.000 0.600 CA 1.294 12 residues pruned to eliminate duplicates S: 8 4.080 1.609 -0.136 0.544 1.000 0.429 CB 1.063 6 residues pruned to eliminate duplicates T: 7 7.067 1.733 0.236 0.754 1.000 0.667 CA 1.074 6 residues pruned to eliminate duplicates U: 18 9.007 1.768 0.541 0.475 0.706 0.412 CB 1.165 8 residues pruned to eliminate duplicates V: 49 17.933 1.810 0.243 0.470 0.896 0.521 CB 1.324 42 residues pruned to eliminate duplicates W: 7 2.582 1.688 -0.207 0.377 1.000 0.500 CB 0.898 X: 8 4.379 1.678 -0.065 0.611 0.714 0.714 N 1.330 Y: 10 9.303 1.802 0.265 0.845 0.889 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 7 11.545 1.920 0.272 0.829 1.000 0.667 CB 1.452 7 residues pruned to eliminate duplicates Z: 24 13.517 1.836 0.243 0.521 0.913 0.478 CB 1.325 24 residues pruned to eliminate duplicates Z: 7 6.224 1.694 0.154 0.738 0.833 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 31 13.705 1.747 0.252 0.467 0.867 0.500 CA 1.366 31 residues pruned to eliminate duplicates Z: 8 7.645 1.712 0.223 0.716 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 6 7.194 1.757 0.463 0.863 0.800 0.800 CA 1.148 7 residues pruned to eliminate duplicates Z: 14 9.718 1.755 0.068 0.806 0.923 0.692 CB 1.193 14 residues pruned to eliminate duplicates Z: 9 12.812 1.876 0.257 0.797 1.000 0.625 CA 1.481 9 residues pruned to eliminate duplicates Z: 15 10.270 1.758 0.239 0.821 0.857 0.357 CB 1.113 15 residues pruned to eliminate duplicates Z: 6 2.155 1.303 -0.130 0.381 1.000 0.800 C 0.964 Z: 18 12.628 1.739 0.203 0.747 1.000 0.647 CA 1.174 18 residues pruned to eliminate duplicates Z: 29 9.654 1.806 0.022 0.512 0.786 0.571 CB 1.242 29 residues pruned to eliminate duplicates 6 1.230 1.397 0.171 0.300 0.600 0.400 CB 0.701 ? Z: 15 12.852 1.776 0.243 0.845 1.000 0.571 CB 1.158 15 residues pruned to eliminate duplicates 6 1.341 1.367 0.230 0.600 0.400 0.400 CB 0.811 ? Z: 13 3.349 1.471 0.262 0.335 0.750 0.250 CB 0.832 Z: 10 13.821 1.670 0.629 0.826 1.000 0.889 CA 1.277 10 residues pruned to eliminate duplicates Z: 6 3.237 1.136 0.442 0.519 1.000 0.400 N 0.867 Z: 14 8.912 1.679 0.301 0.483 0.923 0.615 N 1.248 14 residues pruned to eliminate duplicates Z: 10 7.938 1.879 0.133 0.736 0.778 0.556 CA 1.292 10 residues pruned to eliminate duplicates Z: 7 5.169 1.298 0.589 0.684 1.000 0.667 CA 0.864 6 1.565 1.534 -0.007 0.295 0.800 0.400 CB 0.723 ? Z: 11 9.273 1.853 0.331 0.834 0.800 0.700 CB 1.114 11 residues pruned to eliminate duplicates Z: 6 5.093 1.854 0.012 0.585 0.800 0.600 CB 1.399 6 residues pruned to eliminate duplicates Z: 28 12.632 1.896 0.203 0.415 0.963 0.333 CA 1.209 42 residues pruned to eliminate duplicates Z: 12 13.308 1.867 0.270 0.877 1.000 0.818 CA 1.229 12 residues pruned to eliminate duplicates Z: 7 3.338 1.858 -0.123 0.192 0.833 0.667 N 1.451 6 residues pruned to eliminate duplicates Z: 7 3.499 1.656 0.532 0.230 0.667 0.333 CA 1.156 Z: 8 4.911 1.692 0.063 0.436 1.000 0.714 CA 1.102 8 residues pruned to eliminate duplicates Z: 6 4.405 1.662 0.981 0.410 0.800 0.400 CB 0.822 7 residues pruned to eliminate duplicates Z: 7 2.865 1.535 0.556 0.454 0.833 0.333 CB 0.616 Z: 8 9.625 1.733 0.274 0.777 1.000 0.571 CA 1.291 8 residues pruned to eliminate duplicates Z: 16 13.840 1.707 0.426 0.882 1.000 0.667 CA 1.063 16 residues pruned to eliminate duplicates Z: 7 3.893 1.382 0.684 0.433 0.667 0.500 N 1.098 Z: 7 2.095 1.466 0.460 0.379 0.500 0.500 N 0.909 Z: 8 3.045 1.505 0.188 0.291 0.857 0.286 CB 0.950 Z: 14 6.545 1.765 0.150 0.514 0.846 0.615 CB 1.042 14 residues pruned to eliminate duplicates Z: 8 3.079 1.464 0.894 0.283 0.714 0.286 N 0.751 Z: 8 2.213 1.383 0.169 0.305 0.571 0.429 O 1.125 Z: 13 9.130 1.691 0.085 0.823 0.833 0.667 CB 1.304 13 residues pruned to eliminate duplicates Z: 9 5.716 1.661 0.532 0.290 0.875 0.375 CB 1.149 11 residues pruned to eliminate duplicates Z: 7 2.157 1.516 0.475 0.312 0.500 0.333 CB 0.970 7 residues pruned to eliminate duplicates Z: 10 7.279 1.692 0.156 0.520 0.889 0.556 CB 1.368 Z: 6 2.040 1.337 0.532 0.408 1.000 0.600 CB 0.491 Z: 7 2.575 1.217 0.521 0.533 1.000 0.333 N 0.550 Z: 9 5.095 1.244 0.395 0.566 1.000 0.500 CA 0.974 Z: 6 4.997 1.585 0.442 0.382 1.000 0.400 N 1.109 6 0.943 1.162 0.598 0.414 0.800 0.600 CB 0.311 ? Z: 7 3.281 1.383 0.533 0.245 0.833 0.667 N 1.017 Z: 6 4.569 1.273 0.532 0.747 0.800 0.800 CA 1.051 Z: 7 3.409 1.432 -0.124 0.532 1.000 0.833 CB 1.075 Using tripeptides from previous cycle as seeds Z: 6 4.377 1.683 0.113 0.505 0.800 0.400 N 1.300 6 residues pruned to eliminate duplicates Z: 10 5.217 1.680 0.292 0.361 0.889 0.222 CB 1.047 10 residues pruned to eliminate duplicates Z: 9 7.283 1.775 0.310 0.518 0.875 0.375 CB 1.243 9 residues pruned to eliminate duplicates Z: 7 6.117 2.071 0.019 0.570 0.833 0.833 CB 1.326 7 residues pruned to eliminate duplicates Z: 11 8.450 1.873 0.346 0.616 0.700 0.600 CB 1.356 11 residues pruned to eliminate duplicates Z: 10 12.497 2.065 0.357 0.514 0.889 0.556 N 1.650 10 residues pruned to eliminate duplicates Z: 8 9.769 1.666 0.445 0.814 1.000 0.714 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 8.600 1.880 0.278 0.673 1.000 0.600 CB 1.365 6 residues pruned to eliminate duplicates Z: 12 8.550 1.847 0.330 0.424 0.818 0.455 CB 1.387 12 residues pruned to eliminate duplicates Z: 9 5.566 1.788 0.278 0.281 0.875 0.500 CB 1.260 12 residues pruned to eliminate duplicates Z: 9 6.536 1.652 0.070 0.541 1.000 0.625 CB 1.256 9 residues pruned to eliminate duplicates Z: 18 9.062 1.730 0.217 0.608 0.824 0.706 CB 1.144 18 residues pruned to eliminate duplicates Z: 19 12.265 1.858 0.147 0.658 0.889 0.667 CA 1.319 19 residues pruned to eliminate duplicates Z: 12 9.267 1.745 0.569 0.564 0.818 0.545 CA 1.172 12 residues pruned to eliminate duplicates Z: 20 13.407 1.735 0.282 0.632 0.895 0.737 CB 1.365 20 residues pruned to eliminate duplicates Z: 39 17.226 1.846 0.312 0.523 0.895 0.474 CA 1.261 39 residues pruned to eliminate duplicates Z: 16 9.346 1.776 0.227 0.672 0.867 0.400 CB 1.090 16 residues pruned to eliminate duplicates Z: 18 17.663 1.866 0.511 0.715 0.882 0.588 CB 1.417 18 residues pruned to eliminate duplicates Z: 18 13.774 1.778 0.265 0.683 0.941 0.588 CB 1.334 18 residues pruned to eliminate duplicates Z: 20 14.664 1.809 0.376 0.608 0.895 0.474 CB 1.363 20 residues pruned to eliminate duplicates Z: 20 12.098 1.810 0.385 0.636 0.789 0.263 CB 1.235 20 residues pruned to eliminate duplicates Z: 18 12.861 1.796 0.405 0.735 0.824 0.647 CB 1.216 18 residues pruned to eliminate duplicates Z: 31 15.144 1.856 0.325 0.423 0.933 0.533 CB 1.305 31 residues pruned to eliminate duplicates Z: 28 11.787 1.861 0.200 0.481 0.852 0.519 CA 1.216 28 residues pruned to eliminate duplicates Z: 24 11.991 1.865 0.450 0.528 0.826 0.478 CA 1.088 24 residues pruned to eliminate duplicates Z: 35 15.249 1.782 0.460 0.502 0.853 0.382 CA 1.177 35 residues pruned to eliminate duplicates Z: 32 14.553 1.842 0.431 0.482 0.806 0.452 CB 1.252 32 residues pruned to eliminate duplicates Z: 38 13.245 1.884 0.359 0.428 0.757 0.459 CB 1.210 38 residues pruned to eliminate duplicates Z: 30 13.659 1.853 0.307 0.457 0.862 0.483 CA 1.270 30 residues pruned to eliminate duplicates Z: 28 11.296 1.851 0.238 0.425 0.852 0.481 CA 1.205 28 residues pruned to eliminate duplicates Z: 28 10.877 1.877 0.238 0.447 0.741 0.333 CA 1.284 28 residues pruned to eliminate duplicates Z: 22 10.705 1.864 0.320 0.446 0.810 0.429 CA 1.240 22 residues pruned to eliminate duplicates Z: 14 7.642 1.863 0.274 0.360 0.846 0.385 CA 1.227 14 residues pruned to eliminate duplicates Z: 26 14.357 1.883 0.391 0.442 0.880 0.480 CB 1.323 26 residues pruned to eliminate duplicates Z: 50 20.292 1.917 0.261 0.487 0.898 0.449 CA 1.353 50 residues pruned to eliminate duplicates Z: 38 13.829 1.838 0.549 0.345 0.757 0.324 CB 1.248 38 residues pruned to eliminate duplicates Z: 13 7.665 1.842 0.245 0.344 0.917 0.583 CA 1.248 13 residues pruned to eliminate duplicates Z: 33 14.121 1.889 0.202 0.480 0.844 0.344 CA 1.330 33 residues pruned to eliminate duplicates Z: 43 15.685 1.860 0.279 0.405 0.881 0.381 CB 1.275 43 residues pruned to eliminate duplicates Z: 39 15.629 1.842 0.512 0.394 0.816 0.421 CA 1.249 39 residues pruned to eliminate duplicates Z: 20 7.433 1.785 0.263 0.293 0.895 0.632 CA 1.065 20 residues pruned to eliminate duplicates Z: 23 10.299 1.825 0.377 0.311 0.818 0.409 CB 1.317 23 residues pruned to eliminate duplicates Z: 37 20.799 1.888 0.479 0.551 0.861 0.500 CB 1.372 40 residues pruned to eliminate duplicates Z: 6 5.351 1.771 0.845 0.426 0.800 0.400 CA 0.989 6 residues pruned to eliminate duplicates Z: 15 11.449 1.934 0.330 0.475 1.000 0.286 CA 1.220 15 residues pruned to eliminate duplicates Z: 49 16.840 1.756 0.431 0.416 0.875 0.354 CA 1.207 49 residues pruned to eliminate duplicates Z: 23 11.802 1.828 0.302 0.496 0.864 0.273 CA 1.229 23 residues pruned to eliminate duplicates Z: 35 15.373 1.902 0.223 0.511 0.853 0.441 CA 1.314 36 residues pruned to eliminate duplicates Z: 7 3.680 1.574 0.406 0.346 0.833 0.333 CB 0.962 7 residues pruned to eliminate duplicates Z: 25 11.865 1.776 0.290 0.530 0.875 0.583 CB 1.173 25 residues pruned to eliminate duplicates Z: 42 16.232 1.867 0.400 0.404 0.854 0.317 CA 1.256 42 residues pruned to eliminate duplicates Z: 39 16.594 1.923 0.211 0.466 0.895 0.316 CA 1.337 39 residues pruned to eliminate duplicates Z: 20 14.831 1.909 0.182 0.631 0.947 0.474 CA 1.406 20 residues pruned to eliminate duplicates Z: 54 16.354 1.852 0.275 0.440 0.755 0.283 CA 1.341 54 residues pruned to eliminate duplicates Z: 19 11.406 1.815 0.323 0.487 0.944 0.500 CA 1.201 19 residues pruned to eliminate duplicates Z: 16 9.397 1.814 0.114 0.515 0.933 0.400 CB 1.267 16 residues pruned to eliminate duplicates Z: 7 7.438 1.806 0.411 0.674 1.000 0.667 CB 1.015 7 residues pruned to eliminate duplicates Z: 14 7.848 1.702 0.584 0.623 0.692 0.462 N 1.038 12 residues pruned to eliminate duplicates Z: 16 11.427 1.672 0.253 0.858 0.867 0.600 CB 1.196 16 residues pruned to eliminate duplicates Z: 40 17.676 1.904 0.247 0.519 0.923 0.538 CA 1.267 40 residues pruned to eliminate duplicates Z: 14 12.824 1.893 0.351 0.703 0.846 0.615 N 1.367 14 residues pruned to eliminate duplicates Z: 48 18.483 1.899 0.292 0.468 0.851 0.489 CB 1.334 48 residues pruned to eliminate duplicates Z: 48 18.667 1.866 0.383 0.451 0.872 0.426 CA 1.271 48 residues pruned to eliminate duplicates Z: 13 11.857 1.854 0.281 0.715 1.000 0.500 CB 1.187 13 residues pruned to eliminate duplicates Z: 14 14.359 1.819 0.312 0.839 1.000 0.692 CB 1.246 15 residues pruned to eliminate duplicates Z: 6 6.137 1.903 0.223 0.469 1.000 0.800 N 1.216 Z: 6 3.516 1.719 0.180 0.286 0.800 0.400 N 1.232 5 residues pruned to eliminate duplicates Z: 7 4.932 1.731 0.460 0.424 0.833 0.333 CA 1.035 Z: 6 5.637 1.665 0.444 0.377 0.800 0.800 CA 1.494 6 residues pruned to eliminate duplicates Z: 8 5.852 1.726 0.115 0.440 0.857 0.571 N 1.427 8 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 12 D: 10 E: 62 CC for partial structure against native data = 14.87 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.360, Connect. = 0.610 for dens.mod. cycle 1 = 0.300, Contrast = 0.401, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.450, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.442, Connect. = 0.662 for dens.mod. cycle 4 = 0.300, Contrast = 0.439, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.438, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.440, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.440, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.442, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.442, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1862 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 231 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.385 1.957 0.219 0.519 0.900 0.600 CB 1.356 B: 11 9.958 1.982 0.370 0.503 0.900 0.500 CB 1.284 11 residues pruned to eliminate duplicates C: 14 11.302 1.856 0.295 0.756 0.923 0.692 CB 1.124 D: 10 3.500 1.660 0.198 0.267 0.778 0.333 CB 0.983 E: 19 15.453 1.669 0.454 0.798 1.000 0.556 CA 1.157 F: 12 5.409 1.807 0.022 0.391 0.818 0.455 CB 1.211 G: 6 4.992 1.963 0.303 0.279 0.800 0.400 CB 1.400 5 residues pruned to eliminate duplicates H: 8 2.621 1.353 0.580 0.282 0.714 0.286 N 0.829 I: 7 5.267 1.653 0.335 0.392 0.833 0.333 N 1.311 J: 30 10.689 1.841 -0.136 0.496 0.966 0.448 CA 1.298 15 residues pruned to eliminate duplicates K: 8 3.140 1.735 0.001 0.258 0.714 0.286 CB 1.261 8 residues pruned to eliminate duplicates L: 7 4.075 1.841 0.070 0.464 0.833 0.667 CA 1.051 7 residues pruned to eliminate duplicates M: 22 14.500 1.871 0.252 0.622 0.905 0.619 CB 1.331 22 residues pruned to eliminate duplicates N: 15 6.039 1.819 0.188 0.364 0.714 0.643 CA 1.211 7 residues pruned to eliminate duplicates O: 7 8.837 1.916 0.193 0.769 1.000 0.667 CB 1.243 7 residues pruned to eliminate duplicates P: 8 4.008 1.703 0.059 0.536 0.857 0.429 CB 0.947 Q: 15 13.069 1.698 0.167 0.828 1.000 0.786 CA 1.328 14 residues pruned to eliminate duplicates R: 14 14.409 1.856 0.233 0.835 1.000 0.769 CB 1.309 14 residues pruned to eliminate duplicates S: 15 13.593 1.768 0.180 0.853 1.000 0.571 CA 1.287 15 residues pruned to eliminate duplicates T: 10 6.089 1.543 0.473 0.476 0.778 0.667 CA 1.175 U: 10 15.153 1.874 0.730 0.723 0.889 0.556 CA 1.434 11 residues pruned to eliminate duplicates V: 6 2.777 1.495 0.038 0.570 0.600 0.600 C 1.247 W: 13 4.885 1.652 0.139 0.356 0.917 0.417 CB 0.955 X: 10 8.389 1.778 0.121 0.843 1.000 0.778 CA 1.044 10 residues pruned to eliminate duplicates Y: 15 13.222 1.769 0.337 0.816 0.929 0.714 CA 1.222 15 residues pruned to eliminate duplicates Z: 10 6.625 1.904 0.132 0.617 0.778 0.556 CB 1.180 10 residues pruned to eliminate duplicates Z: 6 7.539 1.885 0.074 0.874 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 15 11.072 1.808 0.316 0.422 0.929 0.500 CA 1.453 15 residues pruned to eliminate duplicates Z: 9 4.757 1.659 0.229 0.382 0.750 0.500 N 1.247 9 residues pruned to eliminate duplicates Z: 6 6.601 1.993 0.670 0.410 0.800 0.400 CB 1.218 6 residues pruned to eliminate duplicates Z: 17 9.020 1.857 0.167 0.457 0.812 0.312 CB 1.338 17 residues pruned to eliminate duplicates Z: 16 12.907 1.738 0.497 0.876 0.867 0.733 CB 1.074 16 residues pruned to eliminate duplicates Z: 16 13.606 1.698 0.427 0.812 0.933 0.733 CB 1.184 16 residues pruned to eliminate duplicates Z: 24 9.642 1.824 0.360 0.368 0.783 0.391 CA 1.194 21 residues pruned to eliminate duplicates Z: 51 20.127 1.867 0.316 0.504 0.900 0.380 CB 1.282 46 residues pruned to eliminate duplicates Z: 6 3.082 1.661 0.181 0.508 0.600 0.600 CB 1.162 Z: 6 2.799 1.481 0.793 0.297 0.600 0.600 N 0.986 Z: 21 9.552 1.839 0.167 0.450 0.850 0.500 CA 1.233 21 residues pruned to eliminate duplicates Z: 10 7.781 1.702 0.147 0.841 0.889 0.667 CB 1.114 10 residues pruned to eliminate duplicates Z: 7 3.637 1.628 0.211 0.335 1.000 0.667 CA 0.903 5 residues pruned to eliminate duplicates Z: 6 8.320 1.799 0.237 0.724 1.000 0.600 N 1.366 6 residues pruned to eliminate duplicates Z: 12 11.006 1.649 0.673 0.696 0.818 0.545 CB 1.230 12 residues pruned to eliminate duplicates Z: 7 7.129 1.590 0.070 0.850 1.000 0.833 CA 1.268 7 residues pruned to eliminate duplicates Z: 8 4.160 1.325 0.347 0.363 1.000 0.286 N 1.020 Z: 8 2.577 1.653 0.167 0.352 0.571 0.571 CA 1.037 Z: 7 4.816 1.521 -0.015 0.627 0.833 0.500 CA 1.397 Z: 6 4.611 1.499 -0.016 0.821 1.000 0.800 N 1.058 6 residues pruned to eliminate duplicates Z: 10 3.088 1.334 0.334 0.339 0.778 0.444 N 0.886 Z: 6 4.257 1.552 0.344 0.299 1.000 0.600 CB 1.141 Z: 6 2.888 1.599 0.132 0.519 1.000 0.400 CB 0.700 Z: 17 9.635 1.598 0.427 0.429 0.875 0.500 N 1.300 12 residues pruned to eliminate duplicates Z: 7 2.448 1.262 0.463 0.357 0.833 0.333 N 0.758 6 1.558 1.273 0.591 0.100 0.600 0.200 CA 0.956 ? Z: 42 14.794 1.845 0.304 0.466 0.732 0.366 CB 1.359 42 residues pruned to eliminate duplicates Z: 7 3.011 1.544 0.366 0.453 0.833 0.667 CB 0.734 Z: 6 3.066 1.114 0.394 0.858 1.000 0.600 C 0.651 Z: 7 3.219 1.545 0.866 0.306 0.667 0.500 CA 0.849 Z: 16 12.988 1.787 0.287 0.815 1.000 0.667 CA 1.109 16 residues pruned to eliminate duplicates Z: 10 5.584 1.541 0.324 0.542 0.889 0.556 CB 0.985 7 residues pruned to eliminate duplicates Z: 6 6.103 1.503 1.021 0.655 0.800 0.600 N 0.972 Using tripeptides from previous cycle as seeds Z: 8 14.230 2.277 0.160 0.705 1.000 0.714 CB 1.690 9 residues pruned to eliminate duplicates Z: 9 11.169 1.890 0.385 0.604 1.000 0.750 N 1.366 9 residues pruned to eliminate duplicates Z: 10 9.869 1.961 0.178 0.551 0.889 0.667 CB 1.525 10 residues pruned to eliminate duplicates Z: 10 10.909 2.068 0.344 0.535 0.889 0.556 CB 1.422 10 residues pruned to eliminate duplicates Z: 11 12.087 2.064 0.366 0.483 0.900 0.500 CB 1.532 11 residues pruned to eliminate duplicates Z: 11 8.559 1.980 0.347 0.435 0.700 0.500 CB 1.551 11 residues pruned to eliminate duplicates Z: 6 4.001 1.955 0.266 0.436 0.600 0.400 N 1.287 6 residues pruned to eliminate duplicates Z: 6 4.855 1.956 0.183 0.421 0.800 0.400 CB 1.274 6 residues pruned to eliminate duplicates Z: 40 16.836 1.827 0.317 0.523 0.897 0.538 CB 1.221 40 residues pruned to eliminate duplicates Z: 24 15.561 1.801 0.326 0.642 0.957 0.478 CB 1.244 24 residues pruned to eliminate duplicates Z: 6 7.052 2.090 0.343 0.645 1.000 0.400 CB 0.981 7 residues pruned to eliminate duplicates Z: 14 10.793 1.789 0.476 0.711 1.000 0.308 CB 0.936 14 residues pruned to eliminate duplicates Z: 13 7.291 1.598 0.602 0.631 0.833 0.250 CB 0.872 13 residues pruned to eliminate duplicates Z: 17 12.472 1.798 0.483 0.584 1.000 0.625 CA 1.080 17 residues pruned to eliminate duplicates Z: 18 11.820 1.872 0.327 0.692 0.824 0.412 CB 1.175 18 residues pruned to eliminate duplicates Z: 19 11.643 1.747 0.353 0.645 0.889 0.444 CB 1.141 18 residues pruned to eliminate duplicates Z: 11 13.315 1.778 0.456 0.807 1.000 0.700 CB 1.244 11 residues pruned to eliminate duplicates Z: 17 16.585 1.899 0.521 0.792 0.938 0.688 CB 1.186 18 residues pruned to eliminate duplicates Z: 15 8.673 1.702 0.524 0.753 0.786 0.429 CB 0.907 15 residues pruned to eliminate duplicates Z: 27 19.388 1.851 0.341 0.655 0.962 0.538 CB 1.380 27 residues pruned to eliminate duplicates Z: 24 19.755 1.900 0.394 0.696 0.957 0.652 CB 1.359 24 residues pruned to eliminate duplicates Z: 20 9.218 1.640 0.341 0.682 0.789 0.368 CA 1.030 20 residues pruned to eliminate duplicates Z: 28 12.073 1.865 0.154 0.487 0.852 0.630 CA 1.285 28 residues pruned to eliminate duplicates Z: 8 5.702 1.768 0.168 0.662 0.714 0.571 CA 1.257 8 residues pruned to eliminate duplicates Z: 21 11.778 1.849 0.306 0.414 0.900 0.450 CA 1.326 21 residues pruned to eliminate duplicates Z: 22 8.564 1.846 0.185 0.449 0.762 0.333 CA 1.182 22 residues pruned to eliminate duplicates Z: 20 10.088 1.790 0.364 0.569 0.789 0.368 CB 1.123 20 residues pruned to eliminate duplicates Z: 48 18.478 1.881 0.248 0.477 0.872 0.468 CA 1.348 48 residues pruned to eliminate duplicates Z: 31 11.577 1.838 0.337 0.402 0.800 0.467 CB 1.192 31 residues pruned to eliminate duplicates Z: 25 9.097 1.840 0.264 0.342 0.708 0.375 CA 1.338 25 residues pruned to eliminate duplicates Z: 22 10.775 1.883 0.243 0.381 0.905 0.381 CB 1.261 22 residues pruned to eliminate duplicates Z: 27 11.852 1.904 0.199 0.448 0.808 0.385 CA 1.328 27 residues pruned to eliminate duplicates Z: 32 14.643 1.848 0.428 0.483 0.806 0.387 CB 1.258 32 residues pruned to eliminate duplicates Z: 33 13.364 1.883 0.277 0.437 0.844 0.562 CB 1.243 49 residues pruned to eliminate duplicates Z: 13 7.555 1.918 0.161 0.396 0.917 0.583 CB 1.193 13 residues pruned to eliminate duplicates Z: 39 16.513 1.920 0.229 0.436 0.895 0.395 CB 1.356 39 residues pruned to eliminate duplicates Z: 21 10.295 1.897 0.300 0.374 0.850 0.400 CA 1.257 21 residues pruned to eliminate duplicates Z: 42 18.726 1.905 0.366 0.416 0.902 0.415 CA 1.360 42 residues pruned to eliminate duplicates Z: 26 10.001 1.817 0.304 0.359 0.800 0.320 CA 1.228 26 residues pruned to eliminate duplicates Z: 25 8.619 1.844 0.111 0.345 0.833 0.458 CA 1.218 25 residues pruned to eliminate duplicates Z: 25 14.901 1.913 0.303 0.483 0.875 0.375 CA 1.419 25 residues pruned to eliminate duplicates Z: 17 9.623 1.952 0.024 0.453 1.000 0.500 CB 1.263 17 residues pruned to eliminate duplicates Z: 13 9.505 2.028 -0.016 0.491 0.917 0.250 CB 1.514 13 residues pruned to eliminate duplicates Z: 16 9.006 1.969 0.093 0.416 0.933 0.200 CA 1.264 16 residues pruned to eliminate duplicates Z: 14 6.414 1.825 0.293 0.364 0.692 0.462 CA 1.261 14 residues pruned to eliminate duplicates Z: 10 7.884 1.988 -0.007 0.491 0.889 0.111 CA 1.511 10 residues pruned to eliminate duplicates Z: 24 15.294 1.976 0.364 0.503 0.783 0.304 CB 1.507 24 residues pruned to eliminate duplicates Z: 12 8.937 2.070 0.126 0.436 0.818 0.455 CB 1.510 12 residues pruned to eliminate duplicates Z: 25 13.085 1.878 0.072 0.562 0.917 0.542 CB 1.363 25 residues pruned to eliminate duplicates Z: 29 17.840 1.955 0.241 0.519 0.929 0.500 CB 1.469 29 residues pruned to eliminate duplicates Z: 26 16.769 1.913 0.297 0.551 0.920 0.400 CB 1.397 26 residues pruned to eliminate duplicates Z: 30 19.103 1.937 0.287 0.557 0.897 0.379 CA 1.501 37 residues pruned to eliminate duplicates Z: 20 12.604 1.897 0.220 0.515 0.842 0.316 CB 1.463 20 residues pruned to eliminate duplicates Z: 25 13.168 1.915 0.020 0.583 0.917 0.458 CA 1.386 25 residues pruned to eliminate duplicates Z: 42 16.256 1.892 0.287 0.448 0.805 0.439 CA 1.366 42 residues pruned to eliminate duplicates Z: 26 15.438 1.916 0.248 0.461 0.920 0.440 CA 1.460 26 residues pruned to eliminate duplicates Z: 7 9.403 2.047 0.636 0.705 0.667 0.500 CB 1.426 7 residues pruned to eliminate duplicates Z: 13 12.245 1.864 0.217 0.828 0.833 0.667 CA 1.408 13 residues pruned to eliminate duplicates Z: 29 16.296 1.895 0.235 0.570 0.893 0.393 CA 1.379 29 residues pruned to eliminate duplicates Z: 14 12.580 1.859 0.399 0.697 0.846 0.538 N 1.325 14 residues pruned to eliminate duplicates Z: 13 11.060 1.852 0.202 0.757 0.833 0.583 CB 1.369 13 residues pruned to eliminate duplicates Z: 26 16.670 1.894 0.316 0.557 0.960 0.360 CB 1.318 25 residues pruned to eliminate duplicates Z: 15 16.909 1.789 0.398 0.819 1.000 0.714 CA 1.370 15 residues pruned to eliminate duplicates Z: 28 19.609 1.984 0.301 0.584 0.926 0.296 CB 1.457 28 residues pruned to eliminate duplicates Z: 12 14.406 2.025 0.153 0.853 0.909 0.636 CA 1.513 12 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 64 CC for partial structure against native data = 12.04 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.364, Connect. = 0.601 for dens.mod. cycle 1 = 0.300, Contrast = 0.401, Connect. = 0.614 for dens.mod. cycle 2 = 0.300, Contrast = 0.445, Connect. = 0.652 for dens.mod. cycle 3 = 0.300, Contrast = 0.439, Connect. = 0.656 for dens.mod. cycle 4 = 0.300, Contrast = 0.437, Connect. = 0.661 for dens.mod. cycle 5 = 0.300, Contrast = 0.437, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.438, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.439, Connect. = 0.675 for dens.mod. cycle 8 = 0.300, Contrast = 0.440, Connect. = 0.678 for dens.mod. cycle 9 = 0.300, Contrast = 0.440, Connect. = 0.680 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1874 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 236 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 10.866 1.884 0.284 0.800 0.769 0.615 CB 1.245 B: 8 9.122 1.918 0.341 0.715 0.857 0.714 CB 1.287 C: 11 4.738 1.558 0.222 0.414 0.800 0.500 CB 1.076 D: 19 10.232 1.642 0.275 0.787 0.889 0.500 CA 1.007 E: 56 18.843 1.917 0.210 0.475 0.818 0.491 CA 1.373 27 residues pruned to eliminate duplicates F: 30 16.595 1.937 0.189 0.538 0.966 0.448 CA 1.336 27 residues pruned to eliminate duplicates G: 19 8.508 1.862 0.231 0.370 0.778 0.167 CB 1.293 19 residues pruned to eliminate duplicates H: 14 7.893 1.787 0.104 0.368 0.923 0.308 CA 1.384 14 residues pruned to eliminate duplicates I: 10 7.523 2.057 -0.298 0.815 0.889 0.778 CB 1.486 10 residues pruned to eliminate duplicates J: 12 6.781 1.795 0.133 0.461 0.909 0.636 CB 1.150 12 residues pruned to eliminate duplicates K: 14 5.650 1.779 0.300 0.373 0.615 0.385 N 1.261 14 residues pruned to eliminate duplicates L: 9 4.702 1.741 0.102 0.467 0.750 0.625 CB 1.195 M: 12 10.557 2.030 0.186 0.797 0.818 0.636 CB 1.245 12 residues pruned to eliminate duplicates N: 8 4.476 1.760 0.084 0.565 0.714 0.571 N 1.165 8 residues pruned to eliminate duplicates O: 10 13.342 1.807 0.588 0.835 0.889 0.667 CA 1.306 18 residues pruned to eliminate duplicates P: 9 5.612 1.770 0.215 0.606 1.000 0.625 CB 0.834 Q: 14 11.356 1.866 0.469 0.800 0.923 0.615 CB 0.957 10 residues pruned to eliminate duplicates R: 6 4.747 1.765 0.382 0.652 0.800 0.800 CB 0.945 6 residues pruned to eliminate duplicates S: 16 13.574 1.788 0.437 0.832 0.867 0.467 CB 1.181 14 residues pruned to eliminate duplicates T: 18 15.812 1.757 0.424 0.850 0.941 0.706 CB 1.206 17 residues pruned to eliminate duplicates U: 8 6.891 1.515 0.362 0.689 0.857 0.286 CA 1.238 V: 11 7.712 1.750 0.381 0.738 0.800 0.400 CB 1.019 11 residues pruned to eliminate duplicates W: 28 16.044 1.851 0.390 0.563 0.852 0.444 CB 1.325 29 residues pruned to eliminate duplicates X: 10 4.487 1.640 0.061 0.396 0.889 0.444 CB 1.079 Y: 6 2.627 1.564 -0.145 0.492 0.800 0.400 N 1.108 4 residues pruned to eliminate duplicates Z: 6 3.911 1.558 0.667 0.850 0.800 0.400 CB 0.623 Z: 9 7.415 1.613 0.287 0.522 1.000 0.875 CB 1.236 Z: 7 6.132 1.864 0.097 0.591 0.833 0.833 CB 1.346 9 residues pruned to eliminate duplicates Z: 12 16.159 1.719 0.671 0.840 1.000 0.818 CB 1.266 12 residues pruned to eliminate duplicates Z: 8 2.726 1.683 0.386 0.379 1.000 0.429 CB 0.502 Z: 30 13.085 1.876 0.262 0.436 0.828 0.379 CA 1.325 30 residues pruned to eliminate duplicates Z: 18 17.019 1.678 0.830 0.838 0.882 0.353 CB 1.139 18 residues pruned to eliminate duplicates Z: 7 4.967 1.667 -0.185 0.670 1.000 0.667 CB 1.275 7 residues pruned to eliminate duplicates Z: 13 3.595 1.398 0.291 0.313 0.750 0.500 CA 0.943 Z: 6 2.708 1.517 0.342 0.275 0.800 0.400 N 0.959 Z: 9 2.924 1.344 0.354 0.313 0.750 0.375 CB 0.931 Z: 8 9.890 2.026 0.519 0.492 1.000 0.571 CA 1.224 8 residues pruned to eliminate duplicates Z: 6 7.164 1.765 0.404 0.750 1.000 0.800 CA 1.034 Z: 8 4.574 1.352 0.321 0.514 1.000 0.429 CB 0.955 Z: 11 12.614 1.930 0.276 0.873 1.000 0.900 CA 1.180 11 residues pruned to eliminate duplicates Z: 6 3.903 1.443 0.724 0.538 0.800 0.600 CA 0.845 6 residues pruned to eliminate duplicates Z: 8 4.065 1.671 -0.013 0.494 0.714 0.571 CB 1.313 Z: 12 12.272 1.780 0.411 0.863 1.000 0.636 CB 1.081 12 residues pruned to eliminate duplicates Z: 8 4.985 1.896 -0.031 0.580 0.857 0.714 N 1.108 8 residues pruned to eliminate duplicates Z: 15 8.265 1.843 0.409 0.457 0.714 0.429 CB 1.245 15 residues pruned to eliminate duplicates Z: 15 10.573 1.885 0.165 0.584 1.000 0.357 CB 1.187 15 residues pruned to eliminate duplicates Z: 13 14.727 1.871 0.301 0.856 0.917 0.583 CB 1.405 13 residues pruned to eliminate duplicates Z: 11 2.446 1.298 0.331 0.200 0.700 0.500 CB 0.914 Z: 18 15.510 1.733 0.517 0.813 1.000 0.412 CB 1.090 18 residues pruned to eliminate duplicates Z: 19 11.056 1.836 0.143 0.680 0.833 0.556 CB 1.262 19 residues pruned to eliminate duplicates Z: 31 18.047 1.921 0.259 0.574 0.933 0.433 CB 1.359 31 residues pruned to eliminate duplicates Z: 9 4.382 1.763 -0.022 0.517 0.875 0.625 CB 1.010 9 residues pruned to eliminate duplicates Z: 8 4.094 1.567 0.227 0.352 0.857 0.143 O 1.101 Z: 13 6.518 1.667 0.263 0.663 0.917 0.583 CB 0.839 13 residues pruned to eliminate duplicates Z: 7 3.167 1.633 0.050 0.534 0.667 0.500 N 1.095 7 residues pruned to eliminate duplicates Z: 32 14.020 1.858 0.231 0.479 0.903 0.387 CB 1.245 32 residues pruned to eliminate duplicates Z: 11 2.253 1.428 0.347 0.149 0.800 0.300 CB 0.713 Z: 7 4.206 1.721 0.275 0.397 0.833 0.667 CB 1.048 6 residues pruned to eliminate duplicates 10 1.921 1.361 0.291 0.245 0.778 0.444 CB 0.629 ? Z: 14 7.720 1.509 0.479 0.386 0.923 0.462 CB 1.172 Z: 8 6.531 1.347 0.334 0.800 1.000 0.571 CB 1.057 8 residues pruned to eliminate duplicates Z: 6 2.928 1.542 0.013 0.472 0.800 0.800 N 1.078 Z: 7 4.511 1.270 0.514 0.519 1.000 0.500 N 0.940 Z: 27 15.255 1.908 0.330 0.607 0.923 0.423 CB 1.153 27 residues pruned to eliminate duplicates Z: 6 5.901 1.310 0.448 0.798 1.000 0.800 CA 1.071 Z: 11 3.073 1.557 0.528 0.242 0.700 0.400 CB 0.787 11 residues pruned to eliminate duplicates Z: 9 4.785 1.683 0.006 0.386 0.875 0.625 CB 1.289 10 residues pruned to eliminate duplicates Z: 7 3.570 1.372 0.031 0.750 1.000 0.667 CA 0.824 5 residues pruned to eliminate duplicates Z: 10 3.921 1.607 0.036 0.510 0.889 0.667 CB 0.875 9 residues pruned to eliminate duplicates 7 1.221 1.177 0.091 0.253 0.667 0.500 CB 0.773 ? Using tripeptides from previous cycle as seeds Z: 7 2.463 1.491 0.086 0.353 1.000 0.667 CB 0.728 Z: 6 4.590 1.792 0.514 0.344 1.000 0.000 CB 0.897 7 residues pruned to eliminate duplicates Z: 17 11.891 1.835 0.168 0.730 1.000 0.750 CB 1.128 17 residues pruned to eliminate duplicates Z: 6 7.381 2.174 -0.035 0.370 1.000 0.200 CB 1.807 6 residues pruned to eliminate duplicates Z: 14 5.602 1.803 0.145 0.335 0.692 0.615 N 1.302 14 residues pruned to eliminate duplicates Z: 19 13.829 1.849 0.342 0.679 0.944 0.611 CB 1.179 19 residues pruned to eliminate duplicates Z: 15 12.526 1.964 0.303 0.732 0.929 0.643 CB 1.144 15 residues pruned to eliminate duplicates Z: 19 13.051 1.830 0.344 0.708 0.889 0.611 CB 1.165 19 residues pruned to eliminate duplicates Z: 11 11.799 1.849 0.300 0.732 0.900 0.800 CA 1.400 11 residues pruned to eliminate duplicates Z: 11 8.549 1.784 0.210 0.743 0.900 0.600 CA 1.119 11 residues pruned to eliminate duplicates Z: 22 11.200 1.779 0.183 0.594 0.857 0.524 CB 1.238 22 residues pruned to eliminate duplicates Z: 16 13.200 1.989 0.162 0.801 0.867 0.600 CB 1.308 16 residues pruned to eliminate duplicates Z: 18 13.185 1.748 0.346 0.807 0.941 0.647 CA 1.105 18 residues pruned to eliminate duplicates Z: 19 14.356 1.910 0.504 0.464 0.833 0.500 CB 1.466 19 residues pruned to eliminate duplicates Z: 27 21.986 1.970 0.429 0.654 0.923 0.500 CB 1.437 27 residues pruned to eliminate duplicates Z: 47 19.037 1.932 0.300 0.454 0.826 0.391 CB 1.417 47 residues pruned to eliminate duplicates Z: 24 18.256 1.978 0.384 0.702 0.870 0.522 CB 1.330 24 residues pruned to eliminate duplicates Z: 32 22.716 1.968 0.510 0.611 0.839 0.419 CB 1.474 32 residues pruned to eliminate duplicates Z: 41 18.990 1.958 0.301 0.464 0.850 0.350 CB 1.439 41 residues pruned to eliminate duplicates Z: 26 14.338 2.025 0.277 0.441 0.880 0.320 CA 1.338 26 residues pruned to eliminate duplicates Z: 49 21.792 2.008 0.238 0.514 0.896 0.458 CB 1.393 47 residues pruned to eliminate duplicates Z: 6 3.312 1.579 0.243 0.393 1.000 0.800 N 0.846 6 residues pruned to eliminate duplicates Z: 59 21.943 1.927 0.230 0.499 0.897 0.483 CB 1.357 59 residues pruned to eliminate duplicates Z: 32 19.829 1.978 0.293 0.547 0.903 0.323 CA 1.473 32 residues pruned to eliminate duplicates Z: 40 16.690 1.942 0.286 0.424 0.897 0.513 CB 1.291 40 residues pruned to eliminate duplicates Z: 21 11.157 2.026 0.283 0.393 0.800 0.600 CB 1.344 21 residues pruned to eliminate duplicates Z: 41 12.818 1.900 0.298 0.302 0.775 0.350 CB 1.322 41 residues pruned to eliminate duplicates Z: 34 16.256 1.909 0.305 0.557 0.848 0.424 CB 1.267 34 residues pruned to eliminate duplicates Z: 49 19.619 1.979 0.266 0.463 0.854 0.354 CB 1.374 49 residues pruned to eliminate duplicates Z: 51 18.271 1.890 0.346 0.423 0.820 0.340 CB 1.341 51 residues pruned to eliminate duplicates Z: 32 20.624 1.948 0.375 0.560 0.903 0.419 CA 1.445 32 residues pruned to eliminate duplicates Z: 21 10.027 1.843 0.458 0.320 0.800 0.300 CA 1.272 21 residues pruned to eliminate duplicates Z: 26 10.058 1.885 0.200 0.320 0.880 0.280 CB 1.232 26 residues pruned to eliminate duplicates Z: 7 5.795 2.079 -0.075 0.511 1.000 0.333 CB 1.216 7 residues pruned to eliminate duplicates Z: 27 16.950 1.969 0.402 0.495 0.923 0.385 CB 1.312 27 residues pruned to eliminate duplicates Z: 45 21.260 1.989 0.373 0.476 0.841 0.386 CB 1.429 47 residues pruned to eliminate duplicates Z: 8 5.323 1.533 0.428 0.510 1.000 0.429 CA 0.910 8 residues pruned to eliminate duplicates Z: 51 18.375 1.939 0.302 0.498 0.800 0.420 CB 1.289 51 residues pruned to eliminate duplicates Z: 66 21.633 1.928 0.316 0.498 0.815 0.400 CB 1.300 66 residues pruned to eliminate duplicates Z: 10 11.770 2.088 0.220 0.521 1.000 0.444 CB 1.509 10 residues pruned to eliminate duplicates Z: 28 9.138 1.864 0.229 0.319 0.778 0.370 CB 1.204 28 residues pruned to eliminate duplicates Z: 30 11.569 1.995 0.224 0.356 0.690 0.310 CB 1.490 30 residues pruned to eliminate duplicates Z: 41 14.225 1.903 0.241 0.423 0.875 0.375 CB 1.179 41 residues pruned to eliminate duplicates Z: 36 14.972 1.841 0.239 0.479 0.800 0.400 CA 1.416 36 residues pruned to eliminate duplicates Z: 34 16.711 1.901 0.261 0.528 0.848 0.364 CB 1.391 32 residues pruned to eliminate duplicates Z: 52 19.033 1.902 0.289 0.455 0.784 0.392 CA 1.452 52 residues pruned to eliminate duplicates Z: 20 12.335 2.015 0.298 0.476 0.789 0.474 CB 1.404 20 residues pruned to eliminate duplicates Z: 12 5.457 1.684 0.164 0.576 1.000 0.545 CB 0.780 12 residues pruned to eliminate duplicates Z: 17 8.636 1.837 0.253 0.654 0.688 0.438 CB 1.182 17 residues pruned to eliminate duplicates Z: 19 6.794 1.662 0.443 0.397 0.778 0.500 CB 0.957 19 residues pruned to eliminate duplicates Z: 20 10.499 1.969 0.013 0.639 0.842 0.421 CB 1.259 20 residues pruned to eliminate duplicates Z: 31 16.521 1.972 0.225 0.568 0.900 0.400 CB 1.299 31 residues pruned to eliminate duplicates Z: 11 12.947 1.918 0.179 0.772 1.000 0.800 CA 1.423 11 residues pruned to eliminate duplicates Z: 37 12.158 1.755 0.309 0.440 0.750 0.444 CB 1.251 37 residues pruned to eliminate duplicates Z: 18 12.336 1.871 0.406 0.627 0.824 0.412 CB 1.226 18 residues pruned to eliminate duplicates Z: 24 15.507 1.963 0.281 0.532 0.870 0.478 CA 1.433 24 residues pruned to eliminate duplicates Z: 15 14.001 1.963 0.475 0.665 0.929 0.429 CB 1.194 15 residues pruned to eliminate duplicates Z: 11 5.887 1.683 0.360 0.269 0.900 0.100 CB 1.176 11 residues pruned to eliminate duplicates Z: 55 21.975 1.899 0.376 0.444 0.870 0.352 CB 1.393 55 residues pruned to eliminate duplicates Z: 18 14.537 1.889 0.400 0.595 0.941 0.353 N 1.294 18 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 10 D: 10 E: 65 CC for partial structure against native data = 15.67 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.359, Connect. = 0.606 for dens.mod. cycle 1 = 0.300, Contrast = 0.406, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.451, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.442, Connect. = 0.659 for dens.mod. cycle 4 = 0.300, Contrast = 0.440, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.439, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.440, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.440, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.441, Connect. = 0.676 for dens.mod. cycle 9 = 0.300, Contrast = 0.441, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1895 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 224 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.322 2.000 0.503 0.819 1.000 0.667 CB 0.548 B: 9 5.346 1.880 0.691 0.235 0.625 0.500 N 1.295 C: 12 9.254 1.668 0.419 0.455 0.909 0.545 N 1.358 D: 14 11.351 1.821 0.272 0.815 1.000 0.769 CB 1.033 E: 14 10.422 1.690 0.087 0.849 1.000 1.000 CB 1.166 12 residues pruned to eliminate duplicates F: 11 8.515 1.871 0.545 0.508 0.900 0.500 CB 1.027 7 residues pruned to eliminate duplicates G: 13 5.023 1.901 0.046 0.358 0.833 0.583 CA 1.020 H: 14 14.921 1.789 0.489 0.868 1.000 0.692 CB 1.135 15 residues pruned to eliminate duplicates I: 10 7.717 1.930 0.412 0.529 0.778 0.556 CB 1.179 10 residues pruned to eliminate duplicates J: 30 13.572 1.923 0.235 0.400 0.897 0.276 CA 1.315 13 residues pruned to eliminate duplicates K: 6 3.160 1.497 0.518 0.206 0.800 0.400 C 1.102 L: 6 8.717 1.848 0.450 0.749 1.000 0.800 CB 1.165 6 residues pruned to eliminate duplicates M: 7 7.007 1.865 0.224 0.527 0.833 0.833 CB 1.463 7 residues pruned to eliminate duplicates 6 1.551 1.293 0.058 0.395 0.600 0.400 C 0.944 ? N: 23 9.122 1.920 0.101 0.332 0.864 0.500 CA 1.280 23 residues pruned to eliminate duplicates O: 9 3.517 1.532 0.118 0.300 0.750 0.375 N 1.211 P: 10 6.209 1.914 0.075 0.397 0.778 0.667 CB 1.442 Q: 10 6.568 1.767 -0.010 0.747 0.778 0.444 CB 1.291 6 residues pruned to eliminate duplicates R: 16 9.525 1.633 0.522 0.402 0.933 0.400 CB 1.175 12 residues pruned to eliminate duplicates S: 22 8.906 1.875 0.209 0.364 0.714 0.429 N 1.389 11 residues pruned to eliminate duplicates T: 9 4.216 1.721 0.003 0.469 1.000 0.750 CB 0.891 U: 9 3.845 1.620 0.384 0.449 0.750 0.500 CB 0.852 7 residues pruned to eliminate duplicates V: 12 6.247 1.673 0.220 0.729 0.636 0.455 CA 1.179 12 residues pruned to eliminate duplicates W: 8 3.189 1.697 -0.020 0.609 0.714 0.714 N 0.915 X: 7 7.152 1.664 0.000 0.764 1.000 0.667 CB 1.388 7 residues pruned to eliminate duplicates Y: 10 10.307 1.951 0.127 0.547 1.000 0.444 CA 1.492 10 residues pruned to eliminate duplicates Z: 9 6.137 1.532 0.394 0.512 1.000 0.500 CA 1.004 9 residues pruned to eliminate duplicates Z: 10 15.817 1.997 0.623 0.867 1.000 0.889 CB 1.190 10 residues pruned to eliminate duplicates Z: 12 8.800 1.952 0.372 0.401 0.909 0.364 CB 1.210 12 residues pruned to eliminate duplicates Z: 10 11.591 1.664 0.536 0.799 1.000 0.556 CA 1.163 9 residues pruned to eliminate duplicates Z: 20 13.218 1.620 0.324 0.805 1.000 0.684 CB 1.083 32 residues pruned to eliminate duplicates Z: 30 16.357 1.851 0.452 0.518 0.828 0.414 CA 1.342 28 residues pruned to eliminate duplicates Z: 26 11.196 1.895 0.314 0.354 0.840 0.440 CA 1.254 44 residues pruned to eliminate duplicates Z: 7 5.484 1.534 0.275 0.685 0.833 0.667 C 1.159 7 residues pruned to eliminate duplicates Z: 14 11.006 1.853 0.072 0.772 0.846 0.769 CA 1.427 14 residues pruned to eliminate duplicates Z: 9 2.878 1.407 0.114 0.416 0.875 0.750 CB 0.810 Z: 8 8.024 1.583 0.418 0.660 1.000 0.857 CB 1.164 Z: 13 13.545 1.799 0.331 0.847 1.000 0.583 N 1.212 11 residues pruned to eliminate duplicates Z: 14 16.244 1.879 0.386 0.845 1.000 0.923 CB 1.286 14 residues pruned to eliminate duplicates Z: 8 4.931 1.575 0.164 0.544 1.000 0.571 CB 0.973 5 residues pruned to eliminate duplicates Z: 13 12.910 1.820 0.323 0.810 0.917 0.750 CA 1.289 13 residues pruned to eliminate duplicates Z: 13 7.497 1.516 0.546 0.455 0.833 0.333 N 1.160 Z: 17 8.084 2.004 0.077 0.348 0.812 0.188 CB 1.359 17 residues pruned to eliminate duplicates Z: 7 3.828 1.309 0.509 0.410 0.833 0.333 CB 1.043 Z: 9 4.733 1.410 0.336 0.445 0.875 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 15 4.124 1.438 0.605 0.240 0.786 0.286 N 0.821 15 residues pruned to eliminate duplicates Z: 9 4.831 1.682 0.626 0.381 0.875 0.500 CB 0.811 5 residues pruned to eliminate duplicates Z: 8 4.055 1.636 -0.048 0.370 0.857 0.571 CA 1.320 Z: 9 4.659 1.722 0.151 0.533 0.750 0.375 CB 1.073 9 residues pruned to eliminate duplicates Z: 12 14.068 2.002 0.302 0.794 0.909 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 6 5.843 1.652 0.401 0.816 1.000 0.800 CA 0.858 6 residues pruned to eliminate duplicates Z: 6 2.101 1.494 0.395 0.801 1.000 0.800 CB 0.347 Z: 14 10.072 1.775 0.498 0.582 0.923 0.385 CB 1.052 12 residues pruned to eliminate duplicates Z: 9 3.860 1.470 0.344 0.412 0.875 0.500 CB 0.866 6 1.609 1.048 0.505 0.566 0.600 0.400 N 0.713 ? Z: 49 15.854 1.858 0.256 0.437 0.771 0.375 CB 1.358 49 residues pruned to eliminate duplicates Z: 7 2.791 1.647 0.242 0.368 0.833 0.500 CB 0.770 Z: 8 5.502 1.825 -0.200 0.586 1.000 0.429 CB 1.310 8 residues pruned to eliminate duplicates Z: 9 2.590 1.184 0.213 0.396 0.875 0.500 N 0.813 7 1.848 1.190 0.773 0.340 0.833 0.333 CA 0.511 ? Z: 7 3.584 1.598 0.624 0.330 0.667 0.333 CA 1.020 7 residues pruned to eliminate duplicates Z: 11 10.824 1.666 0.637 0.782 1.000 0.600 CA 0.979 11 residues pruned to eliminate duplicates Z: 6 3.366 1.372 0.847 0.313 0.600 0.400 CB 1.219 Z: 9 4.537 1.801 -0.099 0.695 0.875 0.500 CA 0.946 9 residues pruned to eliminate duplicates Z: 8 3.829 1.564 0.331 0.450 0.857 0.571 CA 0.854 Z: 7 2.156 1.728 -0.179 0.469 0.833 0.500 CB 0.768 Z: 16 8.567 1.889 0.245 0.345 0.800 0.333 CB 1.392 16 residues pruned to eliminate duplicates Z: 10 2.961 1.526 0.595 0.166 0.556 0.444 N 1.096 10 residues pruned to eliminate duplicates Z: 12 4.022 1.585 0.057 0.365 0.818 0.364 N 1.023 12 residues pruned to eliminate duplicates Z: 7 5.226 1.788 0.001 0.622 0.833 0.667 N 1.275 7 residues pruned to eliminate duplicates Z: 7 2.978 1.338 0.348 0.258 0.833 0.500 CA 1.067 Z: 11 8.781 1.816 0.150 0.829 0.900 0.700 CA 1.111 11 residues pruned to eliminate duplicates Z: 6 4.575 1.469 0.866 0.415 0.800 0.400 CB 1.020 Z: 8 2.088 1.108 0.715 0.405 0.857 0.429 N 0.536 6 1.490 1.060 0.949 0.100 0.800 0.400 CA 0.672 ? Z: 18 5.472 1.633 0.295 0.433 0.765 0.471 CB 0.880 22 residues pruned to eliminate duplicates Z: 15 9.034 1.723 0.415 0.421 0.786 0.357 CA 1.368 15 residues pruned to eliminate duplicates Z: 6 2.992 1.557 0.319 0.155 1.000 0.600 CA 0.996 Using tripeptides from previous cycle as seeds Z: 10 2.280 1.590 0.579 0.072 0.556 0.222 CB 0.953 Z: 7 3.600 1.568 0.180 0.315 0.833 0.500 CB 1.170 15 residues pruned to eliminate duplicates Z: 7 7.718 1.937 0.569 0.475 0.667 0.500 N 1.595 7 residues pruned to eliminate duplicates Z: 10 11.163 2.017 0.441 0.582 0.778 0.667 N 1.521 10 residues pruned to eliminate duplicates Z: 6 13.896 1.813 0.844 0.804 1.000 0.800 CA 1.425 6 residues pruned to eliminate duplicates Z: 10 12.161 2.041 0.607 0.581 0.778 0.556 CB 1.470 10 residues pruned to eliminate duplicates Z: 6 9.260 1.754 0.527 0.677 1.000 0.400 CB 1.313 6 residues pruned to eliminate duplicates Z: 10 9.409 2.039 0.435 0.507 0.667 0.444 CB 1.597 10 residues pruned to eliminate duplicates Z: 11 8.831 1.737 0.309 0.476 1.000 0.500 CB 1.258 21 residues pruned to eliminate duplicates Z: 6 4.372 1.728 0.254 0.320 1.000 0.600 CB 1.101 6 residues pruned to eliminate duplicates Z: 24 9.781 1.806 0.235 0.347 0.870 0.435 CB 1.242 24 residues pruned to eliminate duplicates Z: 15 10.365 1.700 0.455 0.414 1.000 0.357 CB 1.225 11 residues pruned to eliminate duplicates Z: 16 11.374 1.856 0.178 0.745 0.933 0.600 CB 1.156 16 residues pruned to eliminate duplicates Z: 13 6.212 1.772 0.155 0.551 0.750 0.500 CB 1.112 13 residues pruned to eliminate duplicates Z: 15 12.502 1.870 0.172 0.700 1.000 0.786 CB 1.271 15 residues pruned to eliminate duplicates Z: 15 12.664 1.917 0.370 0.678 1.000 0.643 CB 1.095 15 residues pruned to eliminate duplicates Z: 16 12.850 1.899 0.215 0.705 0.867 0.600 CB 1.377 19 residues pruned to eliminate duplicates Z: 10 7.613 1.626 0.636 0.821 0.889 0.778 CB 0.813 10 residues pruned to eliminate duplicates Z: 16 12.534 1.851 0.390 0.638 0.867 0.533 CB 1.275 16 residues pruned to eliminate duplicates Z: 9 6.975 1.820 0.493 0.531 0.750 0.625 CA 1.174 9 residues pruned to eliminate duplicates Z: 17 13.153 1.782 0.307 0.778 0.938 0.812 CA 1.179 17 residues pruned to eliminate duplicates Z: 15 15.683 1.861 0.663 0.698 0.929 0.500 CB 1.217 15 residues pruned to eliminate duplicates Z: 13 7.845 1.649 0.751 0.655 0.917 0.500 CA 0.741 13 residues pruned to eliminate duplicates Z: 15 14.889 1.885 0.595 0.705 0.929 0.500 CB 1.182 15 residues pruned to eliminate duplicates Z: 29 13.977 1.822 0.258 0.501 0.857 0.536 CB 1.344 26 residues pruned to eliminate duplicates Z: 8 4.049 1.690 0.042 0.398 0.857 0.714 CA 1.130 8 residues pruned to eliminate duplicates Z: 24 11.393 2.064 0.121 0.346 0.826 0.478 CB 1.469 24 residues pruned to eliminate duplicates Z: 34 12.108 1.905 0.256 0.358 0.788 0.333 CA 1.303 34 residues pruned to eliminate duplicates Z: 18 11.311 1.990 0.274 0.453 0.882 0.647 CA 1.286 18 residues pruned to eliminate duplicates Z: 32 13.968 1.992 0.233 0.446 0.806 0.419 CA 1.338 32 residues pruned to eliminate duplicates Z: 30 12.187 2.011 0.236 0.379 0.793 0.276 CA 1.307 30 residues pruned to eliminate duplicates Z: 23 10.180 1.968 0.235 0.377 0.818 0.545 CA 1.245 23 residues pruned to eliminate duplicates Z: 40 20.404 1.937 0.397 0.491 0.872 0.462 CA 1.398 40 residues pruned to eliminate duplicates Z: 37 15.203 1.993 0.320 0.386 0.833 0.333 CA 1.304 37 residues pruned to eliminate duplicates Z: 32 12.229 1.927 0.234 0.350 0.871 0.290 CA 1.247 32 residues pruned to eliminate duplicates Z: 9 6.214 2.076 0.279 0.419 0.750 0.250 CA 1.200 9 residues pruned to eliminate duplicates Z: 31 14.135 1.988 0.252 0.394 0.833 0.233 CB 1.391 31 residues pruned to eliminate duplicates Z: 29 15.390 2.041 0.294 0.371 0.893 0.321 CA 1.416 29 residues pruned to eliminate duplicates Z: 19 7.454 1.938 0.038 0.390 0.722 0.222 CB 1.359 19 residues pruned to eliminate duplicates Z: 26 13.957 1.916 0.303 0.450 0.840 0.440 CB 1.402 26 residues pruned to eliminate duplicates Z: 16 8.303 1.977 0.258 0.415 0.867 0.267 CB 1.087 16 residues pruned to eliminate duplicates Z: 14 4.866 1.761 -0.006 0.348 0.846 0.154 CB 1.074 14 residues pruned to eliminate duplicates Z: 11 5.100 1.870 0.158 0.327 0.700 0.300 CB 1.286 11 residues pruned to eliminate duplicates Z: 28 13.381 1.975 0.342 0.371 0.815 0.370 CA 1.369 28 residues pruned to eliminate duplicates Z: 10 7.020 2.039 0.149 0.349 0.778 0.333 CA 1.513 10 residues pruned to eliminate duplicates Z: 33 11.943 1.897 0.170 0.447 0.812 0.438 CB 1.236 33 residues pruned to eliminate duplicates Z: 38 15.243 1.975 0.288 0.404 0.811 0.297 CB 1.344 38 residues pruned to eliminate duplicates Z: 31 16.176 1.931 0.311 0.525 0.900 0.300 CB 1.265 33 residues pruned to eliminate duplicates Z: 12 13.498 1.942 0.187 0.881 1.000 0.727 N 1.278 12 residues pruned to eliminate duplicates Z: 33 13.179 1.834 0.287 0.478 0.844 0.281 CB 1.196 33 residues pruned to eliminate duplicates Z: 21 16.443 1.814 0.431 0.594 1.000 0.500 CB 1.295 18 residues pruned to eliminate duplicates Z: 14 14.573 1.879 0.231 0.816 0.923 0.615 CB 1.438 14 residues pruned to eliminate duplicates Z: 13 15.238 1.876 0.434 0.699 0.917 0.750 N 1.488 13 residues pruned to eliminate duplicates Z: 16 9.681 1.715 0.302 0.670 0.800 0.600 N 1.195 16 residues pruned to eliminate duplicates Z: 57 19.604 1.912 0.272 0.459 0.839 0.321 CB 1.339 57 residues pruned to eliminate duplicates Z: 55 18.470 1.885 0.325 0.419 0.796 0.315 CB 1.374 55 residues pruned to eliminate duplicates Z: 18 9.126 1.875 0.319 0.571 0.824 0.294 CB 1.014 18 residues pruned to eliminate duplicates Z: 32 12.880 1.769 0.249 0.483 0.839 0.387 CB 1.270 32 residues pruned to eliminate duplicates Z: 29 14.750 1.860 0.243 0.497 0.893 0.429 CB 1.354 29 residues pruned to eliminate duplicates Z: 18 12.421 1.879 0.490 0.588 0.882 0.353 CB 1.122 18 residues pruned to eliminate duplicates Z: 20 13.764 1.792 0.440 0.550 0.895 0.368 CB 1.302 20 residues pruned to eliminate duplicates Z: 19 13.574 1.841 0.479 0.572 0.833 0.278 CB 1.315 19 residues pruned to eliminate duplicates Z: 18 14.537 1.865 0.623 0.584 0.941 0.471 CB 1.141 18 residues pruned to eliminate duplicates Z: 21 13.518 1.843 0.503 0.552 0.850 0.350 CB 1.221 21 residues pruned to eliminate duplicates Z: 16 9.975 1.687 0.520 0.552 0.933 0.400 CB 1.022 16 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 11 D: 15 E: 70 F: 9 CC for partial structure against native data = 18.26 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.375, Connect. = 0.617 for dens.mod. cycle 1 = 0.300, Contrast = 0.414, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.465, Connect. = 0.665 for dens.mod. cycle 3 = 0.300, Contrast = 0.455, Connect. = 0.665 for dens.mod. cycle 4 = 0.300, Contrast = 0.450, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.447, Connect. = 0.668 for dens.mod. cycle 6 = 0.300, Contrast = 0.446, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.446, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.446, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.446, Connect. = 0.677 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1913 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 248 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.641 2.087 0.426 0.492 0.800 0.300 CB 1.425 B: 10 14.170 1.902 0.511 0.870 1.000 0.778 CB 1.199 C: 10 6.652 1.580 0.094 0.849 1.000 0.889 CA 0.951 D: 6 10.008 1.808 0.544 0.625 1.000 0.800 N 1.425 E: 22 10.533 1.993 0.336 0.311 0.762 0.286 CB 1.396 F: 16 10.197 1.565 0.262 0.829 0.933 0.800 CB 1.074 10 residues pruned to eliminate duplicates G: 7 16.510 1.995 0.769 0.793 1.000 0.667 CA 1.477 7 residues pruned to eliminate duplicates H: 7 6.735 1.741 0.072 0.607 1.000 1.000 CB 1.331 6 residues pruned to eliminate duplicates I: 8 6.943 2.109 0.263 0.341 0.714 0.571 N 1.640 7 residues pruned to eliminate duplicates J: 14 10.987 1.971 0.290 0.428 0.923 0.308 CB 1.398 14 residues pruned to eliminate duplicates K: 25 10.864 1.676 0.226 0.555 0.917 0.417 CB 1.117 16 residues pruned to eliminate duplicates L: 7 4.658 1.893 0.181 0.386 0.667 0.500 CB 1.440 7 residues pruned to eliminate duplicates M: 12 7.420 1.757 0.230 0.535 0.818 0.636 CB 1.222 12 residues pruned to eliminate duplicates N: 6 2.755 1.694 -0.155 0.550 0.800 0.600 CA 1.025 O: 6 5.553 1.816 -0.272 0.765 1.000 0.800 N 1.486 6 residues pruned to eliminate duplicates P: 8 11.567 1.694 0.720 0.726 0.857 0.714 C 1.427 8 residues pruned to eliminate duplicates Q: 6 7.085 1.895 0.119 0.751 0.800 0.600 CB 1.493 6 residues pruned to eliminate duplicates R: 10 3.789 1.603 0.380 0.230 0.667 0.333 N 1.173 7 residues pruned to eliminate duplicates S: 13 8.672 1.692 0.420 0.443 0.917 0.333 CB 1.205 6 residues pruned to eliminate duplicates T: 13 6.410 1.664 0.380 0.392 0.833 0.417 N 1.084 U: 7 4.823 1.722 0.297 0.642 0.833 0.667 N 0.927 V: 14 9.856 1.760 0.036 0.830 0.923 0.692 CB 1.222 14 residues pruned to eliminate duplicates W: 9 9.304 1.919 0.223 0.497 1.000 0.750 N 1.406 3 residues pruned to eliminate duplicates X: 6 3.553 1.662 -0.087 0.308 1.000 0.600 N 1.296 Y: 6 2.582 1.441 -0.056 0.812 0.800 0.400 CB 0.809 6 residues pruned to eliminate duplicates Z: 13 6.185 1.555 0.546 0.503 0.667 0.250 CB 1.111 Z: 8 3.163 1.361 -0.008 0.526 0.857 0.571 CA 1.006 Z: 16 9.293 1.851 0.319 0.418 0.867 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 14 12.089 1.695 0.306 0.830 1.000 0.769 CA 1.139 14 residues pruned to eliminate duplicates 8 1.740 1.214 0.328 0.492 0.714 0.429 CB 0.576 ? Z: 9 10.407 1.574 0.329 0.874 1.000 0.875 N 1.280 9 residues pruned to eliminate duplicates 7 1.997 1.356 0.596 0.314 0.667 0.333 CB 0.694 ? Z: 11 13.609 1.942 0.561 0.858 0.900 0.700 CB 1.162 11 residues pruned to eliminate duplicates Z: 11 5.359 1.555 0.052 0.487 0.900 0.500 N 1.166 Z: 8 3.507 1.631 0.299 0.553 0.714 0.429 CB 0.832 Z: 7 2.656 1.389 0.500 0.283 0.833 0.500 CA 0.798 Z: 6 2.828 1.008 0.470 0.493 1.000 0.400 N 0.860 Z: 8 4.750 1.537 0.157 0.602 0.714 0.714 CA 1.283 Z: 7 8.562 1.571 0.611 0.642 1.000 0.833 CA 1.210 Z: 10 3.971 1.550 0.074 0.435 0.778 0.667 CB 1.093 Z: 10 7.158 1.690 0.212 0.526 0.778 0.667 N 1.460 Z: 17 5.315 1.622 0.177 0.229 0.688 0.312 CB 1.389 17 residues pruned to eliminate duplicates Z: 6 6.421 1.713 0.599 0.419 1.000 0.600 N 1.141 6 residues pruned to eliminate duplicates Z: 7 9.181 1.876 0.083 0.842 1.000 0.833 CA 1.374 7 residues pruned to eliminate duplicates 6 0.079 1.445 0.661 0.660 1.000 0.400 CB 0.013 ? Z: 7 3.092 1.526 0.422 0.368 0.667 0.500 CB 1.005 Z: 6 3.679 1.279 0.522 0.661 1.000 0.800 CB 0.728 Z: 6 4.344 1.621 0.254 0.398 1.000 0.400 O 1.064 Z: 6 4.040 1.549 0.442 0.550 0.800 0.800 CA 0.962 6 residues pruned to eliminate duplicates Z: 12 4.217 1.600 -0.051 0.484 0.909 0.455 CB 0.936 12 residues pruned to eliminate duplicates Z: 23 10.047 1.724 0.298 0.360 0.864 0.455 CB 1.288 23 residues pruned to eliminate duplicates Z: 8 5.249 1.706 0.232 0.410 0.714 0.429 O 1.452 Z: 7 3.132 1.377 0.726 0.400 0.667 0.333 CA 0.897 Z: 13 14.625 1.826 0.389 0.872 0.917 0.750 N 1.323 13 residues pruned to eliminate duplicates 6 1.878 1.548 0.419 0.614 0.800 0.600 CA 0.429 ? Z: 8 2.599 1.346 0.481 0.310 0.714 0.429 CB 0.852 Z: 6 3.125 1.196 0.448 0.344 1.000 0.600 N 0.957 7 0.843 1.103 0.082 0.297 0.667 0.333 CB 0.543 ? Z: 6 4.979 1.452 0.444 0.482 1.000 0.400 CA 1.081 5 residues pruned to eliminate duplicates Z: 11 3.328 1.408 0.686 0.246 0.800 0.400 CB 0.743 Z: 11 4.360 1.499 0.408 0.356 0.800 0.500 CB 0.953 11 residues pruned to eliminate duplicates Z: 7 4.384 1.662 -0.233 0.780 1.000 0.667 CB 1.097 Z: 18 7.190 1.919 0.266 0.392 0.765 0.176 CB 1.053 18 residues pruned to eliminate duplicates Z: 6 4.273 1.612 0.303 0.447 1.000 0.600 CA 0.961 Z: 8 2.020 1.165 0.406 0.290 0.714 0.429 CB 0.826 Z: 9 2.687 1.318 0.537 0.292 0.750 0.250 CA 0.789 Z: 12 5.622 1.802 0.265 0.288 0.818 0.545 CA 1.153 12 residues pruned to eliminate duplicates 9 1.331 1.309 0.260 0.293 0.500 0.500 C 0.720 ? Z: 13 6.650 1.526 0.163 0.623 0.917 0.750 CB 1.051 13 residues pruned to eliminate duplicates Z: 9 4.813 1.366 0.604 0.603 0.875 0.875 CB 0.805 Z: 7 4.644 1.402 0.351 0.740 0.833 0.500 CA 0.969 13 residues pruned to eliminate duplicates Z: 15 10.661 1.583 0.437 0.827 0.857 0.571 CB 1.101 16 residues pruned to eliminate duplicates Z: 6 2.155 1.164 0.286 0.291 1.000 0.400 N 0.813 Using tripeptides from previous cycle as seeds Z: 8 3.391 1.252 0.154 0.461 1.000 0.286 N 0.924 Z: 6 3.781 1.635 0.774 0.396 0.600 0.200 CB 1.084 6 residues pruned to eliminate duplicates Z: 13 12.534 2.003 0.700 0.461 0.750 0.333 CB 1.475 16 residues pruned to eliminate duplicates Z: 10 12.285 1.876 0.512 0.575 1.000 0.667 N 1.342 9 residues pruned to eliminate duplicates Z: 8 14.499 1.886 0.556 0.780 1.000 0.571 CA 1.459 8 residues pruned to eliminate duplicates Z: 15 11.891 1.956 0.682 0.442 0.714 0.429 CB 1.437 13 residues pruned to eliminate duplicates Z: 9 12.501 1.603 0.833 0.742 0.875 0.750 CA 1.384 9 residues pruned to eliminate duplicates Z: 9 12.225 1.701 0.986 0.687 0.875 0.625 CA 1.232 9 residues pruned to eliminate duplicates Z: 8 3.592 1.124 0.537 0.499 1.000 0.429 CB 0.786 5 residues pruned to eliminate duplicates Z: 7 4.593 1.508 0.422 0.398 1.000 0.667 CB 0.974 7 residues pruned to eliminate duplicates Z: 12 7.525 1.684 0.601 0.382 0.818 0.545 N 1.166 12 residues pruned to eliminate duplicates Z: 9 7.926 1.801 0.404 0.463 0.875 0.500 N 1.316 9 residues pruned to eliminate duplicates Z: 12 11.363 1.770 0.475 0.506 1.000 0.455 CB 1.305 12 residues pruned to eliminate duplicates Z: 10 5.997 1.703 0.536 0.420 0.778 0.444 N 1.067 10 residues pruned to eliminate duplicates Z: 11 9.396 1.781 0.380 0.525 0.900 0.400 N 1.312 11 residues pruned to eliminate duplicates Z: 12 10.423 1.803 0.416 0.475 1.000 0.364 CB 1.262 12 residues pruned to eliminate duplicates Z: 11 7.232 1.779 0.302 0.440 0.900 0.400 N 1.167 11 residues pruned to eliminate duplicates Z: 11 8.000 1.762 0.222 0.410 0.900 0.400 N 1.435 11 residues pruned to eliminate duplicates Z: 7 2.585 1.314 0.493 0.229 0.833 0.167 CB 0.886 7 residues pruned to eliminate duplicates Z: 15 8.539 1.679 0.549 0.264 0.929 0.286 CB 1.236 11 residues pruned to eliminate duplicates Z: 11 9.557 1.719 0.269 0.727 1.000 0.700 CB 1.129 11 residues pruned to eliminate duplicates Z: 16 12.784 1.704 0.290 0.722 0.933 0.733 CB 1.317 17 residues pruned to eliminate duplicates Z: 11 6.937 1.655 0.279 0.804 0.900 0.700 CB 0.883 11 residues pruned to eliminate duplicates Z: 17 6.617 1.694 0.231 0.355 0.812 0.312 CB 1.142 11 residues pruned to eliminate duplicates Z: 6 7.438 1.732 0.195 0.774 1.000 0.600 CB 1.262 6 residues pruned to eliminate duplicates Z: 23 8.222 1.648 0.495 0.504 0.636 0.364 CB 1.114 23 residues pruned to eliminate duplicates Z: 15 8.659 1.794 0.409 0.547 0.857 0.500 CB 1.020 15 residues pruned to eliminate duplicates Z: 13 5.770 1.616 0.537 0.635 0.833 0.667 CA 0.709 13 residues pruned to eliminate duplicates Z: 28 8.793 1.601 0.289 0.410 0.778 0.444 CB 1.158 28 residues pruned to eliminate duplicates Z: 15 9.318 1.645 0.709 0.404 0.786 0.214 CA 1.248 14 residues pruned to eliminate duplicates Z: 12 9.763 1.573 0.539 0.783 0.909 0.636 CA 1.042 11 residues pruned to eliminate duplicates Z: 6 4.039 1.556 0.544 0.414 0.800 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 15 5.018 1.731 0.513 0.132 0.643 0.286 N 1.261 15 residues pruned to eliminate duplicates Z: 9 2.384 1.791 0.188 0.072 0.625 0.125 N 1.109 6 1.829 1.391 0.060 0.234 1.000 0.400 O 0.755 ? Z: 6 3.271 1.848 0.172 0.239 0.800 0.600 CA 1.144 6 residues pruned to eliminate duplicates Z: 27 13.862 1.975 0.266 0.320 0.885 0.423 CB 1.500 27 residues pruned to eliminate duplicates Z: 33 12.857 1.834 0.253 0.389 0.875 0.438 CA 1.271 33 residues pruned to eliminate duplicates Z: 15 6.482 1.811 0.501 0.309 0.714 0.286 CB 1.103 15 residues pruned to eliminate duplicates Z: 25 10.631 1.886 0.308 0.328 0.833 0.375 CA 1.275 25 residues pruned to eliminate duplicates Z: 27 15.142 1.947 0.367 0.471 0.885 0.462 CA 1.298 27 residues pruned to eliminate duplicates Z: 26 9.661 1.887 0.252 0.293 0.800 0.320 CB 1.290 26 residues pruned to eliminate duplicates Z: 23 11.360 1.940 0.184 0.387 0.864 0.409 CA 1.377 23 residues pruned to eliminate duplicates Z: 29 13.504 1.922 0.266 0.379 0.857 0.321 CB 1.392 29 residues pruned to eliminate duplicates Z: 14 12.956 2.062 0.284 0.389 1.000 0.308 CA 1.526 14 residues pruned to eliminate duplicates Z: 13 5.886 1.987 0.130 0.380 0.667 0.333 CB 1.290 13 residues pruned to eliminate duplicates Z: 15 9.773 1.996 0.033 0.425 0.929 0.357 CB 1.475 15 residues pruned to eliminate duplicates Z: 12 5.195 1.961 -0.075 0.331 0.909 0.273 CB 1.143 12 residues pruned to eliminate duplicates Z: 11 7.904 2.005 0.049 0.392 0.900 0.500 CA 1.480 11 residues pruned to eliminate duplicates Z: 15 9.193 2.023 0.261 0.362 0.714 0.286 CA 1.564 23 residues pruned to eliminate duplicates Z: 33 12.978 1.870 0.241 0.381 0.875 0.375 CB 1.283 33 residues pruned to eliminate duplicates Z: 18 7.815 1.882 0.166 0.314 0.882 0.235 CB 1.203 18 residues pruned to eliminate duplicates Z: 13 6.542 1.716 0.299 0.249 0.833 0.250 CB 1.356 13 residues pruned to eliminate duplicates Z: 17 10.735 1.928 0.400 0.354 0.875 0.188 CB 1.331 17 residues pruned to eliminate duplicates Z: 26 10.737 1.966 0.272 0.340 0.840 0.320 CB 1.217 26 residues pruned to eliminate duplicates Z: 11 10.132 2.037 0.177 0.391 1.000 0.300 CB 1.500 11 residues pruned to eliminate duplicates Z: 19 9.661 1.976 0.282 0.381 0.778 0.333 CB 1.311 19 residues pruned to eliminate duplicates Z: 24 13.852 1.895 0.385 0.443 0.913 0.304 CB 1.278 24 residues pruned to eliminate duplicates Z: 32 15.219 1.858 0.314 0.542 0.839 0.452 CB 1.281 35 residues pruned to eliminate duplicates Z: 12 12.555 1.881 0.315 0.843 0.909 0.636 N 1.254 12 residues pruned to eliminate duplicates Z: 25 18.185 1.879 0.389 0.575 0.917 0.417 CB 1.443 26 residues pruned to eliminate duplicates Z: 8 6.891 1.698 0.218 0.801 0.857 0.429 CB 1.129 8 residues pruned to eliminate duplicates Z: 12 11.437 1.864 0.414 0.711 0.909 0.727 CB 1.188 12 residues pruned to eliminate duplicates Z: 8 9.508 1.949 0.240 0.722 1.000 0.571 CB 1.217 8 residues pruned to eliminate duplicates Z: 15 10.199 1.872 0.443 0.686 0.929 0.500 CB 0.916 13 residues pruned to eliminate duplicates Z: 13 14.672 1.855 0.478 0.866 1.000 0.750 N 1.130 13 residues pruned to eliminate duplicates Z: 13 11.867 1.863 0.410 0.645 1.000 0.583 CB 1.138 13 residues pruned to eliminate duplicates Z: 13 12.796 1.862 0.521 0.634 1.000 0.583 CB 1.150 13 residues pruned to eliminate duplicates Z: 15 10.281 1.874 0.351 0.672 0.857 0.571 CB 1.080 15 residues pruned to eliminate duplicates Z: 14 14.095 1.860 0.509 0.712 0.923 0.385 CB 1.246 14 residues pruned to eliminate duplicates Z: 13 9.997 1.935 0.236 0.708 0.833 0.250 CB 1.198 13 residues pruned to eliminate duplicates Z: 26 15.108 1.793 0.367 0.570 0.880 0.440 CB 1.309 28 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 17 D: 30 E: 43 CC for partial structure against native data = 15.90 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.368, Connect. = 0.613 for dens.mod. cycle 1 = 0.300, Contrast = 0.413, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.458, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.449, Connect. = 0.662 for dens.mod. cycle 4 = 0.300, Contrast = 0.445, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.443, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.442, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.442, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.442, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.442, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1941 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 226 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.050 2.032 0.472 0.498 0.800 0.500 N 1.464 B: 7 4.085 1.843 0.489 0.806 0.833 0.667 CB 0.559 C: 16 12.763 1.712 0.316 0.762 1.000 0.733 CA 1.159 D: 19 12.718 1.640 0.309 0.702 1.000 0.611 CA 1.162 17 residues pruned to eliminate duplicates E: 15 6.214 1.716 0.190 0.308 0.786 0.357 CB 1.282 F: 8 3.694 1.693 0.140 0.326 0.714 0.571 CB 1.225 G: 14 10.525 1.725 0.018 0.849 1.000 0.692 CB 1.232 7 residues pruned to eliminate duplicates H: 8 7.654 2.108 0.451 0.350 0.714 0.429 CA 1.557 7 residues pruned to eliminate duplicates I: 21 6.906 1.905 0.313 0.266 0.600 0.400 CA 1.342 J: 19 11.165 1.666 0.248 0.785 0.944 0.778 CB 1.043 18 residues pruned to eliminate duplicates K: 8 4.784 1.599 0.667 0.324 0.714 0.571 CB 1.153 8 residues pruned to eliminate duplicates L: 35 12.632 1.766 0.251 0.402 0.824 0.382 N 1.320 17 residues pruned to eliminate duplicates M: 9 7.682 1.744 0.503 0.589 0.875 0.625 N 1.087 13 residues pruned to eliminate duplicates N: 14 4.686 1.743 0.289 0.240 0.538 0.308 CA 1.452 8 residues pruned to eliminate duplicates O: 8 12.273 1.789 0.684 0.788 0.857 0.286 CB 1.395 8 residues pruned to eliminate duplicates P: 6 2.005 1.649 0.804 0.797 0.600 0.600 CB 0.387 6 residues pruned to eliminate duplicates Q: 23 8.540 1.647 0.223 0.475 0.909 0.318 CB 1.020 13 residues pruned to eliminate duplicates R: 6 2.445 1.552 0.361 0.371 0.600 0.400 N 0.991 S: 7 6.293 1.603 0.264 0.715 1.000 0.833 N 1.043 T: 25 12.293 1.942 0.380 0.404 0.833 0.500 CB 1.242 27 residues pruned to eliminate duplicates 6 1.488 1.285 0.114 0.749 0.800 0.400 CB 0.466 ? U: 6 3.175 1.581 0.107 0.295 0.800 0.400 CA 1.275 V: 7 2.325 1.622 -0.106 0.338 0.667 0.500 CB 1.171 W: 9 5.173 1.543 0.461 0.536 0.750 0.500 CB 1.044 18 residues pruned to eliminate duplicates X: 9 6.458 1.602 0.046 0.799 1.000 0.875 CB 1.048 9 residues pruned to eliminate duplicates Y: 7 4.056 1.801 0.337 0.367 0.667 0.500 CA 1.190 7 residues pruned to eliminate duplicates Z: 6 4.661 2.007 -0.056 0.430 0.800 0.600 CA 1.479 6 residues pruned to eliminate duplicates Z: 7 2.100 1.827 0.083 0.234 0.500 0.333 N 1.179 7 residues pruned to eliminate duplicates Z: 21 11.808 1.951 0.236 0.467 0.800 0.350 CB 1.416 20 residues pruned to eliminate duplicates Z: 21 11.622 1.846 0.281 0.476 0.900 0.350 CB 1.252 21 residues pruned to eliminate duplicates Z: 9 6.517 1.624 0.461 0.634 0.875 0.625 CB 0.979 Z: 13 8.524 1.711 0.278 0.716 0.833 0.583 CB 1.111 13 residues pruned to eliminate duplicates Z: 9 3.156 1.290 0.147 0.466 1.000 0.500 CB 0.781 Z: 9 5.867 1.573 0.244 0.505 0.875 0.500 CB 1.206 Z: 25 11.703 1.922 0.107 0.415 0.875 0.375 CA 1.403 25 residues pruned to eliminate duplicates Z: 9 8.681 1.776 0.344 0.690 1.000 0.625 CB 1.080 7 residues pruned to eliminate duplicates Z: 11 6.330 1.820 0.351 0.290 0.700 0.500 N 1.472 11 residues pruned to eliminate duplicates Z: 8 3.709 1.606 0.396 0.307 0.857 0.429 CB 0.904 Z: 7 5.377 1.684 0.172 0.545 0.833 0.500 N 1.277 7 residues pruned to eliminate duplicates Z: 12 8.812 1.756 0.436 0.441 0.818 0.273 N 1.368 Z: 9 10.315 1.802 0.396 0.819 0.875 0.625 CB 1.256 9 residues pruned to eliminate duplicates Z: 8 5.419 1.632 0.599 0.368 0.857 0.286 CB 1.055 8 residues pruned to eliminate duplicates Z: 7 2.314 1.686 -0.016 0.243 0.667 0.167 N 1.150 7 residues pruned to eliminate duplicates Z: 17 14.767 1.837 0.451 0.802 0.875 0.500 CB 1.216 17 residues pruned to eliminate duplicates Z: 12 9.470 1.794 0.131 0.866 1.000 0.727 CB 1.031 12 residues pruned to eliminate duplicates Z: 15 9.717 1.813 0.333 0.830 0.857 0.500 CB 0.943 15 residues pruned to eliminate duplicates Z: 14 12.248 1.691 0.582 0.749 0.923 0.538 CB 1.101 14 residues pruned to eliminate duplicates Z: 11 8.986 1.590 0.415 0.465 1.000 0.500 N 1.309 8 residues pruned to eliminate duplicates Z: 7 3.488 1.704 0.293 0.405 0.667 0.667 CB 1.070 8 residues pruned to eliminate duplicates Z: 7 2.157 1.482 0.578 0.342 0.500 0.167 CA 0.894 6 residues pruned to eliminate duplicates Z: 15 9.247 1.808 0.208 0.559 0.857 0.643 CB 1.247 15 residues pruned to eliminate duplicates Z: 7 3.130 1.780 0.307 0.290 0.833 0.833 CA 0.834 7 residues pruned to eliminate duplicates Z: 8 3.650 1.403 0.838 0.474 0.714 0.714 CA 0.769 8 residues pruned to eliminate duplicates Z: 6 2.108 1.393 0.064 0.583 0.800 0.600 CB 0.734 Z: 8 3.259 1.723 0.040 0.303 0.857 0.429 N 0.998 Z: 9 7.547 1.401 0.249 0.857 1.000 0.750 N 1.123 Z: 7 4.402 1.544 -0.001 0.809 1.000 0.333 CB 0.891 Z: 11 10.595 1.739 0.422 0.564 0.900 0.500 N 1.415 11 residues pruned to eliminate duplicates Z: 21 10.219 1.913 0.261 0.365 0.800 0.450 CB 1.369 21 residues pruned to eliminate duplicates Z: 7 2.388 1.320 0.008 0.322 1.000 0.500 CB 0.891 Z: 6 3.246 1.438 0.463 0.297 0.800 0.400 N 1.082 Z: 12 6.864 1.614 0.161 0.488 0.818 0.545 CB 1.366 Z: 6 2.764 1.115 0.441 0.813 1.000 0.800 N 0.586 Z: 7 2.344 1.325 0.289 0.369 0.833 0.333 CB 0.774 Z: 10 9.813 1.669 0.389 0.701 1.000 0.778 CB 1.174 10 residues pruned to eliminate duplicates Z: 8 3.636 1.103 0.289 0.654 1.000 0.429 O 0.838 Z: 14 6.960 1.545 0.010 0.533 0.923 0.692 CA 1.297 14 residues pruned to eliminate duplicates Z: 6 4.223 1.640 0.395 0.368 1.000 0.200 N 0.952 Z: 14 12.536 1.781 0.274 0.839 0.923 0.846 CB 1.240 14 residues pruned to eliminate duplicates Z: 8 6.322 1.662 0.126 0.413 1.000 0.429 N 1.397 7 1.288 1.315 0.210 0.247 0.667 0.333 CB 0.663 ? Z: 7 3.596 1.157 0.346 0.553 1.000 0.667 CB 0.895 Z: 6 3.058 1.540 0.207 0.366 0.800 0.400 CA 1.063 Using tripeptides from previous cycle as seeds Z: 10 5.839 1.799 0.109 0.364 0.889 0.667 N 1.270 9 residues pruned to eliminate duplicates Z: 6 3.468 1.732 0.420 0.243 0.800 0.800 N 1.061 6 residues pruned to eliminate duplicates Z: 8 6.714 2.094 0.409 0.211 0.714 0.571 CB 1.693 8 residues pruned to eliminate duplicates Z: 13 9.733 1.653 0.510 0.453 1.000 0.500 N 1.181 24 residues pruned to eliminate duplicates Z: 7 5.787 1.599 0.477 0.326 1.000 0.833 CB 1.212 Z: 7 2.383 1.257 0.656 0.308 1.000 0.000 N 0.578 7 residues pruned to eliminate duplicates Z: 16 11.270 1.684 0.487 0.465 0.867 0.267 CB 1.390 23 residues pruned to eliminate duplicates Z: 16 10.396 1.683 0.553 0.424 0.933 0.267 CB 1.190 16 residues pruned to eliminate duplicates Z: 17 11.929 1.799 0.524 0.367 1.000 0.312 CB 1.254 17 residues pruned to eliminate duplicates 6 1.324 1.454 0.644 0.353 0.400 0.000 CB 0.726 ? Z: 8 7.430 1.885 0.306 0.574 0.714 0.286 N 1.487 8 residues pruned to eliminate duplicates Z: 11 7.796 2.001 0.024 0.432 0.900 0.400 N 1.434 11 residues pruned to eliminate duplicates Z: 19 9.859 1.606 0.396 0.517 0.833 0.667 CA 1.223 19 residues pruned to eliminate duplicates Z: 25 13.310 1.726 0.502 0.488 0.792 0.375 CA 1.340 25 residues pruned to eliminate duplicates Z: 17 13.402 1.807 0.372 0.628 0.875 0.625 CA 1.368 17 residues pruned to eliminate duplicates Z: 31 14.175 1.876 0.433 0.438 0.800 0.433 CB 1.282 33 residues pruned to eliminate duplicates Z: 18 12.916 1.745 0.269 0.796 0.941 0.588 CA 1.160 18 residues pruned to eliminate duplicates Z: 17 14.380 1.725 0.629 0.719 0.812 0.438 CA 1.291 17 residues pruned to eliminate duplicates Z: 12 6.191 1.678 0.386 0.605 0.636 0.273 CA 1.142 12 residues pruned to eliminate duplicates Z: 13 11.748 1.730 0.563 0.695 0.833 0.417 CB 1.260 13 residues pruned to eliminate duplicates Z: 10 14.066 1.913 0.783 0.694 0.889 0.333 CB 1.296 10 residues pruned to eliminate duplicates Z: 11 6.237 1.639 0.591 0.602 0.600 0.400 N 1.144 11 residues pruned to eliminate duplicates Z: 10 7.923 1.738 0.517 0.467 0.778 0.222 CB 1.332 10 residues pruned to eliminate duplicates Z: 9 8.824 1.832 0.472 0.645 0.750 0.250 CA 1.347 9 residues pruned to eliminate duplicates Z: 29 13.917 1.815 0.472 0.438 0.821 0.393 CB 1.277 29 residues pruned to eliminate duplicates Z: 8 7.674 1.913 0.610 0.598 0.714 0.429 CA 1.200 8 residues pruned to eliminate duplicates Z: 7 4.310 1.977 0.140 0.444 0.833 0.500 N 0.992 13 residues pruned to eliminate duplicates Z: 6 6.803 1.901 0.362 0.303 1.000 0.400 O 1.464 6 residues pruned to eliminate duplicates Z: 30 16.209 1.985 0.375 0.363 0.862 0.379 CA 1.482 30 residues pruned to eliminate duplicates Z: 14 9.585 1.977 0.389 0.346 0.846 0.615 CA 1.353 14 residues pruned to eliminate duplicates Z: 25 12.930 2.002 0.193 0.337 0.958 0.542 CA 1.378 25 residues pruned to eliminate duplicates Z: 35 15.077 1.943 0.291 0.367 0.882 0.382 CB 1.347 35 residues pruned to eliminate duplicates Z: 27 15.533 2.013 0.407 0.360 0.846 0.385 CB 1.479 27 residues pruned to eliminate duplicates Z: 14 4.141 1.735 0.366 0.190 0.692 0.308 CB 1.014 14 residues pruned to eliminate duplicates Z: 27 11.802 1.969 0.409 0.304 0.731 0.423 CB 1.419 27 residues pruned to eliminate duplicates Z: 22 10.709 1.887 0.356 0.370 0.857 0.381 CA 1.224 22 residues pruned to eliminate duplicates Z: 21 8.912 1.898 0.270 0.341 0.750 0.400 CB 1.310 21 residues pruned to eliminate duplicates Z: 23 12.036 1.966 0.285 0.360 0.818 0.273 CA 1.443 23 residues pruned to eliminate duplicates Z: 16 12.541 1.994 0.188 0.459 1.000 0.333 CA 1.426 16 residues pruned to eliminate duplicates Z: 26 12.472 1.908 0.267 0.519 0.840 0.360 CB 1.205 26 residues pruned to eliminate duplicates Z: 18 12.495 1.940 0.116 0.431 1.000 0.176 CA 1.503 18 residues pruned to eliminate duplicates Z: 15 8.358 2.049 0.038 0.380 0.786 0.286 CA 1.519 15 residues pruned to eliminate duplicates Z: 12 9.536 2.071 0.336 0.355 0.818 0.364 CB 1.486 12 residues pruned to eliminate duplicates Z: 16 10.180 1.890 0.456 0.296 0.800 0.400 CA 1.499 16 residues pruned to eliminate duplicates Z: 26 11.675 2.020 0.192 0.327 0.840 0.280 CB 1.395 26 residues pruned to eliminate duplicates Z: 34 13.429 1.893 0.180 0.421 0.848 0.303 CB 1.339 34 residues pruned to eliminate duplicates Z: 18 8.756 1.908 0.171 0.400 0.824 0.118 CB 1.283 18 residues pruned to eliminate duplicates Z: 17 7.783 1.943 0.334 0.387 0.625 0.188 CB 1.355 17 residues pruned to eliminate duplicates Z: 16 10.713 2.031 0.277 0.443 0.800 0.333 CB 1.414 16 residues pruned to eliminate duplicates Z: 14 7.769 1.711 0.345 0.393 0.769 0.231 N 1.363 14 residues pruned to eliminate duplicates Z: 12 8.797 1.916 0.249 0.440 0.818 0.182 CA 1.440 12 residues pruned to eliminate duplicates Z: 14 5.800 1.811 0.121 0.399 0.769 0.154 CB 1.145 14 residues pruned to eliminate duplicates Z: 23 15.289 1.861 0.497 0.548 0.864 0.409 CB 1.293 23 residues pruned to eliminate duplicates Z: 17 11.125 1.863 0.209 0.509 0.875 0.375 CB 1.398 17 residues pruned to eliminate duplicates Z: 41 20.907 1.934 0.338 0.476 0.925 0.375 CB 1.416 47 residues pruned to eliminate duplicates Z: 13 12.907 1.897 0.235 0.827 0.917 0.583 N 1.308 13 residues pruned to eliminate duplicates Z: 14 13.476 1.802 0.328 0.832 0.923 0.769 N 1.271 13 residues pruned to eliminate duplicates Z: 13 11.033 1.825 0.360 0.799 0.833 0.750 N 1.185 13 residues pruned to eliminate duplicates Z: 16 12.418 1.836 0.295 0.707 0.933 0.533 CB 1.198 15 residues pruned to eliminate duplicates Z: 14 11.942 1.812 0.250 0.780 0.923 0.769 CB 1.237 14 residues pruned to eliminate duplicates Z: 15 9.732 1.846 0.357 0.639 0.857 0.571 CB 1.063 15 residues pruned to eliminate duplicates Z: 14 13.214 1.928 0.262 0.740 0.923 0.462 CB 1.317 14 residues pruned to eliminate duplicates Z: 13 11.483 1.848 0.367 0.831 0.833 0.750 N 1.183 13 residues pruned to eliminate duplicates Z: 14 11.024 1.892 0.281 0.696 0.923 0.462 CB 1.143 14 residues pruned to eliminate duplicates Z: 43 21.196 1.888 0.305 0.508 0.929 0.429 CB 1.418 43 residues pruned to eliminate duplicates Z: 24 15.696 1.880 0.190 0.601 0.957 0.478 CB 1.389 24 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 8 B: 24 C: 38 D: 44 CC for partial structure against native data = 17.30 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 6 used as input for final density modification = 0.300, Contrast = 0.357, Connect. = 0.617 for dens.mod. cycle 1 = 0.301, Contrast = 0.403, Connect. = 0.631 for dens.mod. cycle 2 = 0.301, Contrast = 0.456, Connect. = 0.671 for dens.mod. cycle 3 = 0.301, Contrast = 0.448, Connect. = 0.668 for dens.mod. cycle 4 = 0.301, Contrast = 0.446, Connect. = 0.670 for dens.mod. cycle 5 TimeTaking 224.08