null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:34:58 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2a9v-2.2-parrot-hancs/2a9v-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2a9v-2.2-parrot-hancs/2a9v-2.2-parrot-hancs.ins Phases from ./2a9v-2.2-parrot-hancs/2a9v-2.2-parrot-hancs.phi Native data from ./2a9v-2.2-parrot-hancs/2a9v-2.2-parrot-hancs.hkl Listing output to ./2a9v-2.2-parrot-hancs/2a9v-2.2-parrot-hancs.lst Phases output to ./2a9v-2.2-parrot-hancs/2a9v-2.2-parrot-hancs.phs Poly-Ala trace output to ./2a9v-2.2-parrot-hancs/2a9v-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: P 21 21 2 Allowed origin shift code: 4 33710 Reflections read from file ./2a9v-2.2-parrot-hancs/2a9v-2.2-parrot-hancs.phi 33710 Reflections read from file ./2a9v-2.2-parrot-hancs/2a9v-2.2-parrot-hancs.hkl 33710 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000013h^2 +0.000013k^2 -0.000028l^2 +0.000000kl +0.000000hl +0.000000hk 782 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 512 x 64 x 46 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|> = 0.754 = 0.296, Contrast = 0.200, Connect. = 0.634 for dens.mod. cycle 1 = 0.298, Contrast = 0.259, Connect. = 0.633 for dens.mod. cycle 2 = 0.299, Contrast = 0.325, Connect. = 0.678 for dens.mod. cycle 3 = 0.300, Contrast = 0.357, Connect. = 0.694 for dens.mod. cycle 4 = 0.300, Contrast = 0.380, Connect. = 0.704 for dens.mod. cycle 5 = 0.300, Contrast = 0.398, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.412, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.422, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.431, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.437, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3026 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 734 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.317 1.598 0.567 0.367 0.400 0.400 O 1.193 B: 12 4.976 1.429 0.295 0.389 0.818 0.364 CB 1.115 C: 7 4.812 1.347 0.410 0.580 0.833 0.833 CB 1.149 D: 11 2.271 1.465 0.046 0.214 0.800 0.200 CB 0.820 E: 8 6.395 1.704 0.349 0.382 0.857 0.286 CA 1.391 6 residues pruned to eliminate duplicates F: 8 8.136 1.632 0.494 0.552 0.857 0.571 CB 1.398 G: 6 4.295 1.704 0.326 0.760 0.800 0.600 CB 0.844 H: 11 11.247 1.709 0.796 0.811 0.900 0.500 CB 0.982 I: 11 12.396 1.579 1.138 0.883 1.000 0.500 CB 0.839 11 residues pruned to eliminate duplicates 6 1.730 1.387 0.144 0.400 1.000 0.800 N 0.542 ? J: 6 2.909 1.576 0.096 0.839 0.600 0.600 CA 0.938 K: 7 5.489 1.490 0.445 0.861 1.000 0.833 CB 0.765 L: 9 4.473 1.415 0.047 0.859 1.000 0.875 CB 0.785 M: 10 6.233 1.459 0.338 0.823 1.000 0.778 CB 0.805 N: 11 4.344 1.604 0.204 0.395 0.900 0.600 CB 0.883 O: 7 5.004 1.593 0.291 0.801 0.667 0.333 CA 1.146 6 residues pruned to eliminate duplicates P: 7 2.800 1.447 0.534 0.213 1.000 0.500 CB 0.723 Q: 8 11.970 1.543 1.212 0.865 1.000 1.000 CB 0.972 R: 9 2.640 1.431 0.365 0.341 0.875 0.500 CB 0.650 S: 10 6.279 1.651 0.181 0.441 1.000 0.778 CB 1.140 6 residues pruned to eliminate duplicates T: 8 5.697 1.570 0.733 0.443 0.857 0.571 CB 0.979 U: 6 10.553 1.765 0.439 0.805 1.000 0.800 CA 1.423 7 residues pruned to eliminate duplicates V: 13 6.913 1.586 0.430 0.260 0.917 0.250 CB 1.264 13 residues pruned to eliminate duplicates W: 18 9.639 1.443 0.378 0.876 1.000 0.824 CB 0.854 9 residues pruned to eliminate duplicates X: 7 7.022 1.307 0.876 0.823 1.000 0.667 CA 0.884 Y: 11 5.850 1.497 0.676 0.354 0.900 0.300 CB 0.960 Z: 8 2.158 1.372 0.936 0.286 0.429 0.429 CB 0.912 Z: 11 5.150 1.439 0.777 0.221 1.000 0.500 CB 0.884 Z: 9 3.834 1.576 0.141 0.223 0.875 0.375 CB 1.192 Z: 6 3.773 1.538 0.337 0.296 0.800 0.600 N 1.288 Z: 8 6.670 1.620 0.787 0.478 0.714 0.571 CB 1.247 Z: 13 4.645 1.450 0.508 0.267 0.750 0.417 CB 1.067 Z: 9 2.133 1.358 0.411 0.333 0.750 0.500 CB 0.630 7 1.712 1.475 0.525 0.247 0.667 0.333 CB 0.624 ? Z: 7 4.146 1.499 0.343 0.396 0.833 0.667 O 1.125 Z: 10 12.658 1.761 0.918 0.888 1.000 0.778 CB 0.900 10 residues pruned to eliminate duplicates Z: 8 8.772 1.473 1.505 0.885 1.000 0.714 CB 0.648 4 residues pruned to eliminate duplicates Z: 15 6.702 1.416 0.911 0.430 0.786 0.286 CB 0.906 Z: 7 3.188 1.469 0.961 0.402 0.500 0.500 CB 1.002 Z: 7 2.543 1.353 0.477 0.247 0.667 0.667 CB 1.043 Z: 9 10.359 1.669 0.627 0.553 0.875 0.625 CB 1.463 8 residues pruned to eliminate duplicates Z: 15 12.740 1.633 0.553 0.889 1.000 1.000 CB 0.966 18 residues pruned to eliminate duplicates Z: 9 6.619 1.438 0.648 0.735 0.750 0.500 CB 1.066 7 residues pruned to eliminate duplicates Z: 12 7.029 1.501 0.702 0.399 0.909 0.455 CB 1.015 7 residues pruned to eliminate duplicates Z: 7 5.091 1.378 0.302 0.828 0.833 0.667 CA 1.046 7 residues pruned to eliminate duplicates Z: 9 5.197 1.425 0.482 0.449 0.875 0.625 CB 1.047 Z: 6 5.943 1.608 0.356 0.844 1.000 0.800 CB 0.907 Z: 7 4.940 1.573 0.179 0.852 0.833 0.833 CA 0.965 7 residues pruned to eliminate duplicates Z: 8 6.086 1.509 0.208 0.641 0.857 0.714 N 1.290 Z: 7 3.371 1.467 0.538 0.489 0.833 0.667 CB 0.740 Z: 7 3.299 1.547 0.507 0.276 0.667 0.500 CB 1.117 Z: 8 3.584 1.269 0.625 0.374 0.714 0.429 CB 1.053 Z: 6 2.983 1.425 0.372 0.483 0.800 0.600 CB 0.868 6 residues pruned to eliminate duplicates Z: 7 5.247 1.603 0.251 0.558 0.833 0.667 CA 1.212 Z: 8 8.623 1.337 1.114 0.760 0.857 0.857 CA 1.068 6 residues pruned to eliminate duplicates Z: 7 6.141 1.619 0.523 0.437 1.000 0.500 CB 1.085 5 residues pruned to eliminate duplicates Z: 21 5.202 1.508 0.486 0.276 0.800 0.450 CB 0.837 15 residues pruned to eliminate duplicates Z: 7 7.441 1.634 0.430 0.439 1.000 0.500 CA 1.385 8 residues pruned to eliminate duplicates Z: 9 10.155 1.478 1.044 0.841 1.000 0.625 CB 0.886 9 residues pruned to eliminate duplicates Z: 7 5.089 1.568 0.879 0.489 1.000 0.667 CB 0.713 Z: 8 8.912 1.483 0.730 0.901 1.000 0.857 CB 0.937 Z: 10 7.042 1.442 0.398 0.799 1.000 0.889 CB 0.896 6 residues pruned to eliminate duplicates Z: 6 4.812 1.397 0.479 0.835 1.000 0.800 CB 0.780 Z: 8 5.411 1.410 0.510 0.412 0.857 0.714 O 1.229 Z: 11 7.795 1.626 0.787 0.760 0.800 0.500 CB 0.841 11 residues pruned to eliminate duplicates 7 0.873 1.393 0.226 0.246 0.667 0.500 CB 0.419 ? Z: 11 4.022 1.471 0.368 0.277 0.700 0.300 CB 1.163 Z: 9 4.022 1.652 -0.086 0.571 1.000 0.500 CB 0.878 Z: 8 4.149 1.215 0.497 0.844 0.857 0.857 CB 0.748 Z: 6 2.153 1.357 0.097 0.457 0.800 0.800 CB 0.845 Z: 7 4.250 1.364 0.644 0.468 0.833 0.667 N 0.960 Z: 7 6.057 1.643 0.201 0.623 0.833 0.667 CA 1.339 6 residues pruned to eliminate duplicates Z: 7 2.421 1.501 0.307 0.452 0.667 0.500 CB 0.794 Z: 6 2.901 1.318 0.417 0.495 0.800 0.400 N 0.872 Z: 10 3.172 1.262 0.388 0.275 0.667 0.444 N 1.168 Z: 6 3.445 1.448 0.597 0.300 0.800 0.600 CB 1.041 Z: 6 3.192 1.292 0.453 0.416 0.800 0.600 CB 1.038 6 residues pruned to eliminate duplicates Z: 6 2.238 1.582 -0.125 0.301 0.800 0.600 CB 1.129 7 1.891 1.327 0.215 0.266 0.833 0.333 N 0.750 ? Z: 6 2.730 1.498 0.489 0.526 0.800 0.600 CB 0.667 Z: 22 5.797 1.501 0.682 0.303 0.762 0.429 CB 0.819 21 residues pruned to eliminate duplicates Z: 6 2.874 1.345 0.092 0.308 1.000 0.800 N 1.082 Z: 7 3.533 1.344 0.425 0.403 0.833 0.500 N 1.000 Z: 9 2.069 1.383 0.117 0.262 0.750 0.375 CB 0.828 7 1.991 1.403 0.318 0.459 0.500 0.500 CB 0.917 ? Z: 6 4.676 1.426 0.654 0.506 0.800 0.400 N 1.102 Z: 8 7.183 1.515 0.461 0.850 1.000 0.714 CB 0.908 8 residues pruned to eliminate duplicates Z: 8 3.643 1.368 0.177 0.414 0.857 0.429 CB 1.091 Z: 7 2.479 1.321 0.191 0.325 0.833 0.667 N 0.936 Z: 8 2.217 1.259 0.657 0.071 0.714 0.571 O 0.984 Z: 7 8.973 1.633 0.830 0.871 1.000 0.833 CB 0.894 6 residues pruned to eliminate duplicates Z: 11 7.257 1.481 0.215 0.899 1.000 1.000 CB 0.912 11 residues pruned to eliminate duplicates Z: 6 2.285 1.271 0.263 0.287 0.800 0.600 O 1.011 Z: 7 2.503 1.373 0.538 0.249 0.833 0.667 CB 0.776 Z: 8 2.343 1.254 0.256 0.212 0.857 0.571 C 0.921 Z: 9 10.029 1.585 0.477 0.675 1.000 0.750 CA 1.289 7 residues pruned to eliminate duplicates Z: 8 5.011 1.532 0.513 0.450 0.714 0.571 N 1.204 8 residues pruned to eliminate duplicates Z: 11 2.589 1.408 0.263 0.382 0.600 0.500 CB 0.870 Z: 10 5.080 1.525 0.870 0.407 0.667 0.333 CB 0.982 Z: 6 4.152 1.367 0.081 0.860 1.000 1.000 CB 0.924 6 residues pruned to eliminate duplicates Z: 6 2.990 1.512 0.085 0.323 0.800 0.400 O 1.239 7 1.524 1.346 0.300 0.258 0.667 0.333 CB 0.704 ? 7 1.574 1.591 0.033 0.121 0.500 0.167 CB 1.260 ? Z: 6 4.469 1.140 0.582 0.728 1.000 0.800 C 0.902 Z: 8 6.388 1.471 0.555 0.610 0.857 0.571 N 1.110 8 residues pruned to eliminate duplicates 7 1.787 1.175 0.545 0.332 0.833 0.500 CB 0.580 ? Z: 10 4.420 1.371 0.379 0.521 0.667 0.333 N 1.145 7 1.407 1.373 0.076 0.272 0.667 0.500 CB 0.755 ? Z: 6 2.261 1.404 -0.018 0.250 1.000 0.200 CB 0.979 Z: 13 2.589 1.376 0.298 0.129 0.667 0.417 CB 0.998 Z: 10 6.423 1.545 0.323 0.459 0.889 0.444 N 1.228 9 residues pruned to eliminate duplicates Z: 10 2.265 1.344 0.309 0.204 0.889 0.667 CB 0.687 Z: 9 2.434 1.345 0.535 0.375 0.625 0.375 CB 0.762 Z: 7 5.760 1.314 0.921 0.798 0.833 0.500 CA 0.861 7 residues pruned to eliminate duplicates 7 0.497 1.190 -0.005 0.170 0.667 0.500 C 0.384 ? Z: 7 6.187 1.251 0.556 0.828 1.000 0.833 CB 0.977 Z: 7 3.201 1.417 0.615 0.405 1.000 0.500 CB 0.630 Z: 7 7.336 1.425 0.530 0.687 1.000 0.833 N 1.157 Z: 9 3.636 1.431 0.737 0.173 0.750 0.375 CA 1.025 9 residues pruned to eliminate duplicates Z: 7 6.385 1.434 0.619 0.782 1.000 0.833 CB 0.876 Z: 7 2.784 1.317 0.500 0.348 0.667 0.667 N 1.018 Z: 9 5.709 1.573 0.620 0.491 0.875 0.625 CB 0.913 10 residues pruned to eliminate duplicates 6 1.835 1.245 0.634 0.250 0.600 0.400 C 0.896 ? Z: 6 2.724 1.394 0.223 0.402 0.800 0.600 CB 0.991 Z: 6 3.741 1.508 0.441 0.346 1.000 0.800 CB 0.911 Z: 6 2.084 1.051 0.723 0.286 0.800 0.600 O 0.818 Z: 6 2.465 1.486 0.167 0.390 0.800 0.600 CB 0.893 Z: 8 4.334 1.579 0.368 0.831 1.000 0.857 CB 0.570 8 residues pruned to eliminate duplicates Z: 11 12.192 1.579 0.977 0.558 1.000 0.400 CB 1.168 Z: 7 3.322 1.425 0.253 0.541 0.667 0.500 O 1.095 7 residues pruned to eliminate duplicates Z: 8 6.669 1.232 0.696 0.810 1.000 0.857 CB 0.921 7 residues pruned to eliminate duplicates Z: 9 2.304 1.336 0.245 0.172 0.875 0.375 CB 0.833 Z: 6 3.258 1.261 0.837 0.645 0.800 0.600 CB 0.687 5 residues pruned to eliminate duplicates Z: 6 2.236 1.283 0.232 0.482 0.800 0.600 N 0.805 Z: 7 5.712 1.498 -0.079 0.905 1.000 1.000 C 1.202 7 residues pruned to eliminate duplicates Z: 6 3.518 1.340 0.794 0.732 1.000 1.000 CB 0.531 Z: 6 3.894 1.290 0.615 0.504 1.000 0.400 N 0.832 Z: 9 4.175 1.335 0.987 0.311 0.875 0.500 CB 0.784 Z: 11 4.677 1.433 0.482 0.855 1.000 0.800 CB 0.514 11 residues pruned to eliminate duplicates Z: 8 5.054 1.609 0.554 0.669 0.857 0.429 CB 0.762 9 residues pruned to eliminate duplicates Z: 7 4.129 1.338 0.455 0.545 0.833 0.500 CB 0.994 Z: 6 2.421 1.228 0.180 0.405 0.800 0.800 CA 1.032 Z: 7 3.519 1.424 0.618 0.325 0.667 0.500 C 1.133 Z: 9 5.700 1.452 0.110 0.784 0.750 0.625 CB 1.298 11 residues pruned to eliminate duplicates Z: 7 3.207 1.338 -0.070 0.549 1.000 0.500 N 1.003 7 1.904 1.383 0.073 0.238 0.833 0.833 N 0.852 ? Z: 7 2.170 1.293 0.249 0.271 0.667 0.500 CA 1.067 8 1.082 1.315 0.746 0.204 0.857 0.286 CB 0.295 ? Z: 9 6.099 1.422 0.562 0.500 0.875 0.500 O 1.110 6 residues pruned to eliminate duplicates Z: 7 2.156 1.169 0.499 0.321 0.667 0.500 CA 0.918 Z: 6 3.420 1.330 0.460 0.371 0.800 0.600 N 1.130 Z: 7 4.165 1.417 0.653 0.526 0.667 0.667 CA 1.062 Z: 6 2.420 1.496 0.110 0.363 0.800 0.600 N 0.944 Z: 7 5.355 1.587 0.787 0.444 0.833 0.500 CB 0.980 6 residues pruned to eliminate duplicates Z: 8 3.023 1.244 0.569 0.307 0.857 0.286 CB 0.846 Z: 7 2.716 1.256 0.382 0.488 0.667 0.500 N 0.969 Z: 9 2.547 1.478 0.420 0.165 0.625 0.375 CB 1.032 Z: 7 3.504 1.358 0.284 0.694 1.000 0.833 CB 0.688 7 residues pruned to eliminate duplicates Z: 6 3.210 1.452 0.226 0.297 1.000 0.400 CB 1.012 Z: 12 4.045 1.418 0.339 0.348 0.818 0.545 CB 0.926 Z: 9 5.183 1.423 0.753 0.342 0.875 0.500 CB 0.998 290 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 7 D: 8 E: 7 F: 6 G: 14 H: 9 I: 9 J: 6 K: 14 L: 12 M: 7 N: 8 O: 10 P: 6 Q: 8 R: 8 S: 6 T: 20 U: 10 V: 7 W: 7 X: 6 Y: 6 Z: 11 Z: 6 Z: 16 Z: 9 Z: 12 Z: 7 Z: 7 CC for partial structure against native data = 18.29 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.358, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.425, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.486, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.496, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.503, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.507, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.510, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.513, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.514, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.516, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3101 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 657 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 6.358 1.770 0.439 0.340 0.667 0.333 CB 1.286 B: 19 24.532 1.944 0.866 0.912 0.944 0.778 CB 1.195 C: 12 17.201 2.044 0.548 0.799 0.909 0.818 CA 1.387 D: 8 6.079 1.836 0.198 0.446 0.857 0.714 N 1.289 E: 11 17.877 1.935 0.613 0.877 1.000 0.800 CB 1.316 12 residues pruned to eliminate duplicates F: 7 5.146 1.958 0.239 0.612 0.833 0.833 CB 0.935 9 residues pruned to eliminate duplicates G: 17 19.740 2.060 0.153 0.913 1.000 0.812 CA 1.471 17 residues pruned to eliminate duplicates H: 9 10.437 1.702 0.676 0.851 0.875 0.875 CA 1.094 I: 13 16.531 1.929 0.584 0.841 0.917 0.750 CB 1.271 13 residues pruned to eliminate duplicates J: 12 15.868 2.156 0.261 0.837 0.909 0.727 CB 1.448 12 residues pruned to eliminate duplicates K: 16 14.153 1.961 0.201 0.847 0.867 0.800 CA 1.329 16 residues pruned to eliminate duplicates L: 14 23.507 2.085 0.492 0.885 1.000 0.846 CB 1.513 13 residues pruned to eliminate duplicates M: 9 5.017 1.798 0.108 0.404 0.750 0.500 CA 1.313 9 residues pruned to eliminate duplicates N: 10 10.544 1.669 0.517 0.809 0.889 0.667 CA 1.193 9 residues pruned to eliminate duplicates O: 16 22.642 1.990 0.491 0.843 1.000 1.000 CA 1.467 P: 8 6.340 1.525 0.197 0.873 1.000 0.714 CB 0.956 Q: 15 22.822 2.025 0.840 0.824 0.857 0.643 CB 1.442 15 residues pruned to eliminate duplicates R: 12 19.012 1.983 0.413 0.845 1.000 0.545 CB 1.521 11 residues pruned to eliminate duplicates S: 17 20.965 1.967 0.413 0.874 0.938 0.625 CA 1.464 17 residues pruned to eliminate duplicates T: 12 15.113 2.024 0.553 0.846 0.818 0.818 CB 1.317 11 residues pruned to eliminate duplicates U: 7 7.420 1.847 0.261 0.887 1.000 1.000 CB 0.938 V: 9 10.934 1.969 0.477 0.548 0.750 0.625 CB 1.691 13 residues pruned to eliminate duplicates W: 6 8.195 2.037 0.186 0.752 1.000 0.800 CB 1.211 6 residues pruned to eliminate duplicates X: 6 11.255 1.933 0.401 0.865 1.000 0.800 CB 1.362 6 residues pruned to eliminate duplicates Y: 8 6.590 1.940 0.540 0.481 0.857 0.714 CB 0.992 Z: 9 12.204 1.871 0.584 0.805 0.750 0.500 CA 1.487 Z: 9 9.626 1.995 0.485 0.699 0.875 0.875 CB 1.095 9 residues pruned to eliminate duplicates Z: 7 6.127 1.903 0.280 0.812 0.833 0.833 CB 0.939 7 residues pruned to eliminate duplicates Z: 7 3.421 1.882 -0.097 0.404 0.833 0.500 CB 1.092 Z: 14 7.144 1.897 0.615 0.281 0.692 0.385 CB 1.195 8 residues pruned to eliminate duplicates Z: 14 21.847 2.036 0.664 0.850 1.000 0.769 CB 1.325 14 residues pruned to eliminate duplicates Z: 16 26.291 2.015 0.575 0.935 1.000 0.800 CA 1.490 15 residues pruned to eliminate duplicates Z: 10 2.700 1.519 0.246 0.230 0.667 0.444 O 0.976 Z: 6 4.763 1.711 0.593 0.431 0.600 0.400 O 1.398 6 residues pruned to eliminate duplicates Z: 8 12.711 1.933 0.339 0.883 1.000 0.857 CB 1.342 8 residues pruned to eliminate duplicates Z: 7 5.714 1.965 0.065 0.797 1.000 0.667 CB 0.859 Z: 8 4.905 1.628 0.333 0.480 0.857 0.857 CB 1.017 Z: 11 6.313 1.734 0.115 0.393 0.900 0.600 CB 1.285 10 residues pruned to eliminate duplicates Z: 7 8.787 1.856 0.095 0.873 1.000 0.833 CB 1.285 7 residues pruned to eliminate duplicates Z: 11 5.862 1.749 0.303 0.410 0.800 0.500 CB 1.118 10 residues pruned to eliminate duplicates Z: 17 20.781 1.893 0.558 0.884 1.000 0.938 CA 1.273 17 residues pruned to eliminate duplicates Z: 7 7.363 1.813 0.392 0.776 1.000 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 7 4.560 1.743 0.625 0.408 0.667 0.667 CB 1.086 Z: 15 8.262 1.678 0.608 0.315 0.857 0.429 CB 1.172 Z: 12 16.357 1.948 0.418 0.818 1.000 0.636 CB 1.355 12 residues pruned to eliminate duplicates Z: 13 15.452 1.868 1.079 0.913 0.917 0.583 CB 0.887 Z: 9 8.420 1.811 0.480 0.838 0.625 0.500 CB 1.328 9 residues pruned to eliminate duplicates Z: 15 22.755 2.021 0.548 0.879 1.000 0.714 CA 1.409 15 residues pruned to eliminate duplicates Z: 8 7.260 1.943 0.127 0.915 1.000 1.000 CB 0.885 Z: 13 14.824 1.882 0.574 0.788 0.917 0.750 CA 1.224 13 residues pruned to eliminate duplicates Z: 7 9.430 1.953 0.294 0.852 1.000 0.833 CB 1.127 7 residues pruned to eliminate duplicates Z: 6 2.079 1.626 0.294 0.166 0.600 0.200 C 1.106 Z: 7 5.670 1.714 0.218 0.874 0.833 0.833 CB 0.968 Z: 13 18.147 1.902 1.090 0.895 0.917 0.583 CB 1.030 13 residues pruned to eliminate duplicates Z: 18 25.789 2.040 0.706 0.921 1.000 0.941 CB 1.265 19 residues pruned to eliminate duplicates Z: 15 31.142 2.078 1.049 0.909 0.929 0.571 CA 1.494 16 residues pruned to eliminate duplicates Z: 8 10.220 1.985 0.026 0.698 1.000 0.857 CB 1.583 7 residues pruned to eliminate duplicates 7 1.717 1.833 -0.088 0.320 0.667 0.333 CB 0.767 ? Z: 6 3.492 1.539 0.565 0.403 0.600 0.400 CB 1.196 Z: 12 16.106 2.133 0.203 0.884 0.909 0.909 CB 1.504 12 residues pruned to eliminate duplicates Z: 6 13.981 1.975 0.521 0.851 1.000 1.000 CA 1.540 8 residues pruned to eliminate duplicates Z: 9 10.888 1.676 0.446 0.749 1.000 0.750 N 1.271 Z: 7 7.114 1.801 0.226 0.515 0.833 0.667 O 1.554 8 residues pruned to eliminate duplicates Z: 7 5.816 1.791 0.617 0.827 0.833 0.833 CB 0.741 7 residues pruned to eliminate duplicates Z: 10 10.004 1.807 0.601 0.500 0.889 0.778 CB 1.296 Z: 7 9.249 1.842 0.290 0.758 0.833 0.500 N 1.516 7 residues pruned to eliminate duplicates Z: 11 8.051 1.803 0.304 0.394 0.800 0.700 CA 1.513 Z: 8 7.050 1.816 0.377 0.745 0.857 0.857 CB 0.998 Z: 17 17.312 2.027 0.312 0.880 0.938 0.812 CB 1.258 17 residues pruned to eliminate duplicates Z: 14 15.054 1.833 0.684 0.833 0.923 0.692 CB 1.099 14 residues pruned to eliminate duplicates Z: 9 12.689 1.916 0.399 0.700 1.000 1.000 CB 1.395 8 residues pruned to eliminate duplicates Z: 11 15.515 1.981 0.560 0.848 1.000 0.700 CB 1.178 11 residues pruned to eliminate duplicates Z: 9 10.405 1.779 0.145 0.802 1.000 0.625 CB 1.387 9 residues pruned to eliminate duplicates Z: 7 2.837 1.556 0.140 0.360 1.000 0.833 CB 0.759 Z: 7 4.451 1.812 0.740 0.400 0.667 0.500 CB 0.960 Z: 6 2.772 1.849 0.221 0.717 1.000 0.600 CB 0.451 Z: 15 8.661 1.417 0.326 0.824 0.929 0.786 CB 1.003 Z: 7 5.997 1.664 0.573 0.526 0.833 0.667 CB 1.093 8 residues pruned to eliminate duplicates Z: 8 7.090 1.455 0.811 0.750 0.714 0.714 CB 1.139 Z: 9 15.524 1.734 0.928 0.867 1.000 0.750 CB 1.202 9 residues pruned to eliminate duplicates Z: 7 8.885 1.901 0.352 0.784 1.000 1.000 CB 1.099 7 residues pruned to eliminate duplicates Z: 8 7.383 1.529 0.316 0.888 1.000 1.000 CB 0.999 8 residues pruned to eliminate duplicates Z: 8 10.923 2.027 0.232 0.684 0.857 0.857 N 1.628 Z: 11 4.613 1.778 0.048 0.415 0.900 0.400 CB 0.951 Z: 9 8.875 1.904 0.909 0.414 0.875 0.625 CB 1.080 8 residues pruned to eliminate duplicates Z: 7 4.291 1.615 0.549 0.521 0.833 0.500 CB 0.823 6 residues pruned to eliminate duplicates Z: 16 15.337 1.690 1.066 0.854 0.933 0.533 CB 0.897 16 residues pruned to eliminate duplicates Z: 11 5.209 1.617 0.425 0.677 0.800 0.300 CB 0.760 Z: 18 8.468 1.686 0.289 0.364 0.882 0.647 CB 1.240 6 residues pruned to eliminate duplicates Z: 6 2.703 1.400 0.519 0.460 0.600 0.600 N 0.987 Z: 7 6.680 1.705 0.702 0.785 0.833 0.833 CB 0.877 7 residues pruned to eliminate duplicates Z: 15 3.868 1.771 0.246 0.269 0.714 0.357 CB 0.853 8 residues pruned to eliminate duplicates Z: 6 7.272 1.741 0.659 0.789 0.800 0.800 CB 1.092 6 residues pruned to eliminate duplicates Z: 9 6.921 1.711 0.499 0.465 1.000 0.500 CB 0.989 8 residues pruned to eliminate duplicates Z: 13 22.034 2.122 0.395 0.903 1.000 0.833 CA 1.532 13 residues pruned to eliminate duplicates Z: 12 18.572 2.048 0.770 0.732 0.909 0.818 CB 1.378 12 residues pruned to eliminate duplicates Z: 10 3.128 1.451 0.597 0.291 0.778 0.667 CB 0.731 9 residues pruned to eliminate duplicates Z: 12 17.968 1.880 0.723 0.791 0.909 0.545 CA 1.424 13 residues pruned to eliminate duplicates Z: 7 5.060 1.734 0.728 0.382 0.667 0.667 CB 1.173 Z: 10 11.385 1.903 0.906 0.910 1.000 0.444 CB 0.742 10 residues pruned to eliminate duplicates Z: 7 8.520 1.992 0.354 0.733 0.833 0.833 CB 1.255 7 residues pruned to eliminate duplicates Z: 12 5.085 1.639 0.262 0.254 0.818 0.182 CB 1.202 Z: 12 9.283 1.662 0.426 0.848 0.818 0.636 CB 1.071 11 residues pruned to eliminate duplicates Z: 13 13.757 1.781 0.873 0.785 0.917 0.500 CB 1.011 13 residues pruned to eliminate duplicates Z: 6 2.503 1.602 -0.095 0.417 0.800 0.400 CB 1.052 Z: 6 2.066 1.490 0.424 0.321 0.600 0.400 CB 0.884 6 residues pruned to eliminate duplicates Z: 8 4.386 1.538 0.114 0.388 1.000 0.429 N 1.090 Z: 9 3.370 1.652 0.278 0.292 0.875 0.750 CB 0.814 11 residues pruned to eliminate duplicates Z: 6 3.581 1.464 0.758 0.298 0.800 0.400 N 0.974 Z: 10 8.245 1.602 0.213 0.798 0.889 0.556 C 1.226 10 residues pruned to eliminate duplicates Z: 6 6.680 1.627 1.164 0.854 0.800 0.800 N 0.783 6 residues pruned to eliminate duplicates Z: 18 8.274 1.691 0.337 0.323 0.882 0.471 CB 1.222 15 residues pruned to eliminate duplicates Z: 16 22.370 1.968 0.467 0.916 1.000 0.800 CB 1.413 15 residues pruned to eliminate duplicates Z: 9 2.380 1.639 0.009 0.299 0.625 0.500 CB 1.017 9 residues pruned to eliminate duplicates Z: 6 4.038 1.743 1.000 0.286 0.600 0.600 CA 1.099 Z: 7 7.823 1.572 0.553 0.795 1.000 1.000 CB 1.010 7 residues pruned to eliminate duplicates Z: 15 23.175 1.987 0.652 0.899 0.929 0.929 CA 1.453 15 residues pruned to eliminate duplicates Z: 7 5.294 1.585 0.185 0.882 1.000 1.000 CB 0.832 7 residues pruned to eliminate duplicates Z: 12 14.108 1.700 0.588 0.878 1.000 0.818 CB 1.144 25 residues pruned to eliminate duplicates Z: 17 21.276 1.964 0.451 0.890 1.000 0.812 CA 1.343 17 residues pruned to eliminate duplicates Z: 6 3.421 1.432 0.249 0.549 0.800 0.800 O 1.019 Z: 10 9.652 1.792 0.655 0.483 0.889 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 18 29.004 2.047 0.990 0.924 1.000 0.765 CB 1.213 18 residues pruned to eliminate duplicates Z: 11 8.399 1.778 0.826 0.436 0.800 0.700 CB 1.093 11 residues pruned to eliminate duplicates Z: 6 2.755 1.319 0.311 0.334 0.800 0.600 N 1.069 Z: 8 3.274 1.630 0.169 0.628 0.714 0.714 CB 0.806 Z: 18 27.192 2.057 0.849 0.902 1.000 0.765 CB 1.237 18 residues pruned to eliminate duplicates Z: 7 5.389 1.709 0.044 0.879 1.000 1.000 CB 0.894 Z: 10 5.159 1.696 0.069 0.388 0.778 0.444 CA 1.373 10 residues pruned to eliminate duplicates Z: 6 2.772 1.565 0.134 0.833 0.800 0.600 CB 0.655 6 residues pruned to eliminate duplicates Z: 10 13.278 1.965 0.363 0.720 1.000 0.778 CB 1.355 10 residues pruned to eliminate duplicates Z: 6 3.518 1.503 0.587 0.451 0.600 0.400 CB 1.156 Z: 6 3.241 1.400 0.924 0.453 0.600 0.400 CB 0.940 Z: 8 8.712 1.890 0.448 0.763 0.714 0.429 CB 1.334 8 residues pruned to eliminate duplicates Z: 18 26.396 2.023 0.796 0.932 0.941 0.706 CB 1.307 18 residues pruned to eliminate duplicates Z: 9 7.752 1.636 0.403 0.770 1.000 0.500 CB 0.941 9 residues pruned to eliminate duplicates Z: 6 7.467 1.493 1.381 0.607 0.800 0.600 N 1.061 Z: 14 17.291 1.896 0.440 0.854 0.923 0.846 CA 1.406 14 residues pruned to eliminate duplicates Z: 11 5.922 1.601 0.449 0.403 0.900 0.500 CB 0.993 11 residues pruned to eliminate duplicates Z: 8 3.385 1.435 0.540 0.313 0.714 0.571 CB 0.997 Z: 6 6.768 1.497 0.582 0.884 1.000 0.600 CB 0.923 Z: 12 3.434 1.594 0.313 0.339 0.636 0.273 CB 0.926 8 residues pruned to eliminate duplicates Z: 8 4.953 1.551 0.433 0.390 1.000 0.857 CB 0.947 Z: 13 14.264 1.780 0.834 0.829 0.917 0.417 CB 1.035 12 residues pruned to eliminate duplicates Z: 7 2.720 1.370 0.608 0.400 0.667 0.667 CB 0.840 Z: 8 3.049 1.644 1.246 0.160 0.571 0.143 CB 0.828 Z: 7 4.525 1.532 0.570 0.790 0.833 0.500 CB 0.715 7 residues pruned to eliminate duplicates Z: 11 9.428 1.972 0.214 0.881 1.000 0.800 CB 0.902 11 residues pruned to eliminate duplicates Z: 9 4.428 1.620 0.263 0.629 0.875 0.375 CB 0.775 Z: 10 5.074 1.439 0.654 0.250 0.889 0.556 CB 1.066 6 residues pruned to eliminate duplicates Z: 11 7.604 1.601 0.530 0.450 0.900 0.500 N 1.148 10 residues pruned to eliminate duplicates Z: 10 8.719 1.822 0.397 0.506 0.889 0.778 CB 1.277 9 residues pruned to eliminate duplicates Z: 7 4.436 1.703 0.245 0.453 1.000 0.667 CB 0.896 Z: 10 6.114 1.936 0.212 0.387 0.778 0.333 CB 1.259 10 residues pruned to eliminate duplicates Z: 6 5.132 1.766 0.156 0.295 1.000 0.800 CB 1.413 Z: 11 8.987 1.580 0.581 0.758 1.000 0.800 CB 0.905 11 residues pruned to eliminate duplicates Z: 10 6.822 1.470 0.475 0.597 0.889 0.556 N 1.075 8 residues pruned to eliminate duplicates Z: 8 5.984 1.838 0.363 0.722 0.857 0.714 CB 0.862 8 residues pruned to eliminate duplicates Z: 8 5.680 1.313 0.634 0.728 0.857 0.429 N 0.950 Z: 7 5.975 1.943 0.328 0.811 0.667 0.333 CB 1.081 7 residues pruned to eliminate duplicates Z: 13 6.908 1.755 0.270 0.332 0.750 0.583 CB 1.433 13 residues pruned to eliminate duplicates Z: 6 7.362 1.783 0.309 0.764 1.000 0.800 N 1.115 6 residues pruned to eliminate duplicates Z: 21 8.494 1.674 0.331 0.389 0.850 0.400 CB 1.127 32 residues pruned to eliminate duplicates Z: 10 2.235 1.481 0.254 0.326 0.667 0.444 CB 0.728 Z: 13 6.214 1.851 0.364 0.301 0.750 0.500 CB 1.183 17 residues pruned to eliminate duplicates Z: 6 6.788 1.714 0.141 0.855 1.000 1.000 CB 1.145 7 residues pruned to eliminate duplicates 6 1.164 1.480 0.255 0.469 0.600 0.400 CA 0.482 ? Z: 9 12.039 1.836 0.839 0.790 0.875 0.250 CB 1.116 9 residues pruned to eliminate duplicates Z: 7 4.945 1.830 0.054 0.575 0.833 0.500 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 3.116 1.393 1.072 0.728 0.500 0.500 CB 0.718 6 1.991 1.172 0.521 0.299 0.800 0.800 CB 0.782 ? Z: 10 9.137 1.822 0.269 0.533 0.889 0.889 CB 1.435 13 residues pruned to eliminate duplicates Z: 6 7.526 1.709 0.088 0.886 1.000 1.000 CB 1.306 6 residues pruned to eliminate duplicates Z: 6 5.674 1.691 0.401 0.558 0.800 0.400 N 1.266 Z: 7 3.570 1.245 0.781 0.396 0.833 0.333 N 0.880 Z: 9 8.380 1.760 0.366 0.523 0.875 0.625 CB 1.377 9 residues pruned to eliminate duplicates Z: 8 7.281 1.657 0.524 0.544 0.857 0.429 CB 1.218 7 residues pruned to eliminate duplicates Z: 13 5.656 1.595 0.400 0.332 0.833 0.250 CB 1.055 13 residues pruned to eliminate duplicates Z: 6 2.876 1.613 0.356 0.854 0.800 0.400 CB 0.543 Z: 19 6.402 1.594 0.304 0.391 0.722 0.389 CA 1.128 Z: 9 5.333 1.545 0.592 0.581 0.875 0.500 CB 0.811 2 residues pruned to eliminate duplicates Z: 13 11.433 1.897 0.415 0.877 1.000 0.833 CB 0.893 13 residues pruned to eliminate duplicates Z: 7 7.543 1.840 0.306 0.390 1.000 0.667 CA 1.440 Z: 7 6.362 1.500 0.451 0.754 1.000 0.333 CA 0.952 Z: 7 3.756 1.348 0.535 0.731 1.000 0.500 CB 0.602 Z: 6 3.179 1.011 0.942 0.516 0.800 0.800 CB 0.891 Z: 14 3.771 1.349 0.382 0.450 0.692 0.462 CA 0.853 10 residues pruned to eliminate duplicates Z: 12 4.733 1.773 0.344 0.381 0.818 0.455 CB 0.831 10 residues pruned to eliminate duplicates Z: 6 2.303 1.517 0.524 0.226 0.600 0.400 N 1.023 Z: 8 6.828 1.414 0.405 0.806 1.000 0.571 N 0.995 Z: 6 4.141 1.719 0.282 0.299 0.800 0.400 CB 1.315 Z: 6 3.097 1.233 0.704 0.655 0.600 0.600 O 0.951 Z: 6 5.684 1.523 0.442 0.782 0.800 0.800 CA 1.129 6 residues pruned to eliminate duplicates Z: 9 12.565 1.727 0.600 0.845 1.000 0.875 CB 1.195 13 residues pruned to eliminate duplicates Z: 8 9.625 1.898 0.452 0.796 1.000 0.571 CB 1.018 11 residues pruned to eliminate duplicates Z: 6 2.017 1.598 -0.281 0.428 0.800 0.600 CB 1.057 6 residues pruned to eliminate duplicates Z: 7 4.317 1.308 0.929 0.355 1.000 0.500 CA 0.817 Z: 7 3.190 1.446 -0.014 0.345 1.000 0.500 CB 1.082 Z: 6 3.060 1.279 0.201 0.614 1.000 0.400 N 0.800 Z: 6 5.090 1.266 1.042 0.791 0.800 0.800 N 0.853 Z: 10 10.585 1.913 0.357 0.410 0.889 0.556 CB 1.681 9 residues pruned to eliminate duplicates Z: 12 4.875 1.527 0.153 0.272 0.818 0.455 N 1.321 10 residues pruned to eliminate duplicates Z: 14 3.874 1.390 0.442 0.316 0.769 0.308 CB 0.854 Z: 19 23.271 1.967 0.696 0.894 0.944 0.722 CB 1.249 18 residues pruned to eliminate duplicates Z: 9 4.606 1.479 0.540 0.368 0.875 0.250 CB 0.942 7 residues pruned to eliminate duplicates Z: 7 3.892 1.591 0.197 0.306 0.833 0.333 O 1.243 Z: 11 6.326 1.481 0.526 0.366 0.800 0.600 CB 1.278 11 residues pruned to eliminate duplicates Z: 13 12.696 1.860 0.277 0.845 1.000 0.833 CB 1.147 13 residues pruned to eliminate duplicates Z: 6 5.474 1.324 0.809 0.776 0.800 0.800 CB 1.001 Z: 6 2.701 1.238 0.802 0.304 0.800 0.600 CB 0.842 Z: 11 6.336 1.443 0.887 0.336 0.800 0.600 CB 1.100 Z: 6 2.208 1.420 0.378 0.431 1.000 0.600 CB 0.542 Z: 6 4.412 1.509 0.591 0.845 1.000 0.800 CB 0.611 5 residues pruned to eliminate duplicates Z: 12 8.179 1.618 0.473 0.385 1.000 0.455 CB 1.170 12 residues pruned to eliminate duplicates Z: 10 3.575 1.502 0.573 0.262 0.667 0.222 CB 0.993 Z: 7 5.707 1.454 0.537 0.548 0.833 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 3.952 1.840 0.324 0.608 1.000 0.667 CB 0.597 Z: 7 4.074 1.456 0.303 0.577 1.000 0.833 CB 0.815 Z: 11 4.274 1.537 0.345 0.478 0.800 0.500 CB 0.835 11 residues pruned to eliminate duplicates Z: 6 2.815 1.293 0.286 0.467 0.800 0.600 CB 0.979 Z: 18 7.430 1.579 0.476 0.498 0.706 0.471 CB 1.098 13 residues pruned to eliminate duplicates Z: 8 7.226 1.689 0.623 0.737 0.857 0.714 CB 0.940 8 residues pruned to eliminate duplicates Z: 6 6.952 1.603 0.429 0.535 1.000 0.800 CB 1.311 6 residues pruned to eliminate duplicates Z: 9 12.627 1.586 0.698 0.879 1.000 0.875 N 1.202 9 residues pruned to eliminate duplicates Z: 12 6.191 1.630 0.352 0.811 0.818 0.636 CB 0.789 Z: 12 7.375 1.712 0.867 0.377 0.636 0.545 CB 1.247 13 residues pruned to eliminate duplicates Z: 8 3.027 1.489 0.347 0.292 0.714 0.571 N 1.009 8 residues pruned to eliminate duplicates Z: 12 7.290 1.613 0.292 0.406 0.818 0.636 N 1.423 20 residues pruned to eliminate duplicates Z: 10 4.255 1.581 0.007 0.399 0.778 0.667 CB 1.274 9 residues pruned to eliminate duplicates Z: 8 3.897 1.554 0.725 0.685 0.857 0.429 CB 0.541 7 residues pruned to eliminate duplicates Z: 8 7.857 1.863 0.413 0.452 0.857 0.714 CB 1.382 19 residues pruned to eliminate duplicates Z: 6 3.154 1.218 0.705 0.587 0.800 0.400 CB 0.781 Z: 7 2.000 1.211 0.540 0.596 1.000 0.333 CB 0.400 6 0.708 1.404 0.133 0.688 0.800 0.800 CB 0.209 ? Z: 9 3.357 1.424 0.382 0.279 0.750 0.625 CB 1.033 Z: 10 5.689 1.631 0.357 0.399 0.889 0.778 CB 1.072 10 residues pruned to eliminate duplicates Z: 9 3.345 1.606 0.317 0.373 0.625 0.500 CB 1.024 9 residues pruned to eliminate duplicates Z: 15 9.221 1.649 0.387 0.549 1.000 0.571 CB 1.026 14 residues pruned to eliminate duplicates Z: 6 10.737 1.990 0.233 0.878 1.000 1.000 N 1.420 7 residues pruned to eliminate duplicates Z: 12 13.544 1.856 0.586 0.805 0.909 0.545 CA 1.169 12 residues pruned to eliminate duplicates Z: 10 12.907 1.866 0.897 0.621 1.000 0.667 CA 1.084 10 residues pruned to eliminate duplicates Z: 8 2.387 1.389 0.238 0.298 0.857 0.286 C 0.767 Z: 13 8.792 1.658 0.623 0.483 0.917 0.583 CB 1.046 22 residues pruned to eliminate duplicates Z: 12 5.973 1.582 0.314 0.909 1.000 0.909 CB 0.614 10 residues pruned to eliminate duplicates Z: 7 4.978 1.733 0.927 0.248 0.667 0.333 CB 1.220 7 residues pruned to eliminate duplicates Z: 8 2.310 1.220 -0.027 0.485 0.857 0.571 N 0.871 Z: 17 7.722 1.718 0.194 0.360 0.812 0.438 CA 1.347 17 residues pruned to eliminate duplicates 6 1.491 1.432 0.000 0.345 0.600 0.400 N 0.919 ? 6 1.253 1.122 0.399 0.596 0.800 0.400 CB 0.407 ? Using tripeptides from previous cycle as seeds Z: 10 8.885 1.907 0.314 0.463 0.778 0.333 CB 1.579 11 residues pruned to eliminate duplicates Z: 6 7.405 1.546 1.006 0.407 1.000 0.600 CA 1.177 6 residues pruned to eliminate duplicates Z: 9 10.697 1.884 0.553 0.439 0.875 0.375 CB 1.574 9 residues pruned to eliminate duplicates Z: 10 10.696 1.884 0.460 0.409 0.889 0.444 CB 1.605 10 residues pruned to eliminate duplicates Z: 9 12.718 1.914 0.542 0.459 1.000 0.500 CB 1.588 9 residues pruned to eliminate duplicates Z: 6 2.330 1.193 0.488 0.519 1.000 0.200 O 0.576 5 residues pruned to eliminate duplicates Z: 8 9.032 1.805 0.133 0.814 0.857 0.571 CA 1.482 8 residues pruned to eliminate duplicates Z: 9 11.240 1.832 0.431 0.699 0.875 0.750 CB 1.445 9 residues pruned to eliminate duplicates Z: 9 9.245 1.813 0.253 0.740 0.875 0.625 CB 1.327 13 residues pruned to eliminate duplicates Z: 9 13.830 1.844 0.225 0.846 1.000 0.750 CB 1.609 9 residues pruned to eliminate duplicates Z: 7 11.135 2.025 0.142 0.875 1.000 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 7 5.205 1.648 0.278 0.660 0.833 0.333 CB 1.044 7 residues pruned to eliminate duplicates Z: 6 10.139 1.842 0.674 0.805 1.000 0.600 CB 1.127 7 residues pruned to eliminate duplicates Z: 13 11.819 1.578 0.565 0.908 1.000 1.000 CB 0.981 12 residues pruned to eliminate duplicates Z: 12 14.799 1.753 0.484 0.877 1.000 0.909 CB 1.246 12 residues pruned to eliminate duplicates Z: 9 13.077 1.683 0.856 0.874 1.000 0.875 CB 1.077 9 residues pruned to eliminate duplicates Z: 14 4.399 1.451 0.549 0.232 0.692 0.231 CB 1.072 14 residues pruned to eliminate duplicates Z: 9 5.973 1.757 0.568 0.361 0.750 0.500 CB 1.187 9 residues pruned to eliminate duplicates Z: 9 4.651 1.778 0.575 0.360 0.625 0.375 CB 1.092 9 residues pruned to eliminate duplicates Z: 11 6.072 1.677 0.724 0.333 0.800 0.400 CB 0.996 11 residues pruned to eliminate duplicates Z: 9 5.451 1.738 0.647 0.365 0.625 0.500 CB 1.245 9 residues pruned to eliminate duplicates 7 1.951 1.607 0.633 0.261 1.000 0.333 CB 0.399 ? Z: 9 4.260 1.748 0.607 0.261 0.625 0.250 N 1.128 Z: 6 3.092 1.345 1.010 0.393 0.600 0.600 N 0.954 Z: 7 5.374 1.573 0.646 0.528 0.833 0.500 CA 0.989 7 residues pruned to eliminate duplicates Z: 10 4.313 1.595 0.414 0.376 0.889 0.444 CB 0.819 10 residues pruned to eliminate duplicates Z: 11 6.059 1.861 0.219 0.332 0.900 0.300 CB 1.127 11 residues pruned to eliminate duplicates Z: 16 4.992 1.654 0.365 0.319 0.733 0.200 CB 0.950 16 residues pruned to eliminate duplicates Z: 10 3.709 1.821 -0.111 0.472 0.889 0.222 CB 0.885 10 residues pruned to eliminate duplicates Z: 12 4.665 1.783 0.147 0.410 0.818 0.364 CB 0.923 12 residues pruned to eliminate duplicates Z: 10 5.861 1.728 0.588 0.301 0.889 0.222 CB 1.000 Z: 6 5.228 1.808 0.569 0.295 0.800 0.400 CB 1.296 5 residues pruned to eliminate duplicates Z: 7 4.152 1.322 0.978 0.575 0.667 0.000 C 0.905 3 residues pruned to eliminate duplicates Z: 6 3.401 1.645 0.271 0.214 0.800 0.400 O 1.274 6 residues pruned to eliminate duplicates Z: 9 9.423 2.050 0.571 0.535 0.750 0.750 CB 1.333 12 residues pruned to eliminate duplicates Z: 7 4.595 1.487 0.136 0.434 1.000 0.333 CB 1.189 7 residues pruned to eliminate duplicates Z: 10 8.705 1.907 0.373 0.480 0.778 0.556 N 1.455 10 residues pruned to eliminate duplicates Z: 10 9.633 1.865 0.562 0.439 0.778 0.556 N 1.509 10 residues pruned to eliminate duplicates Z: 7 3.958 1.448 0.373 0.344 0.833 0.500 CB 1.156 8 residues pruned to eliminate duplicates 8 1.876 1.158 -0.049 0.473 0.857 0.571 N 0.772 ? Z: 9 8.502 1.536 0.317 0.795 1.000 0.750 N 1.147 9 residues pruned to eliminate duplicates Z: 13 7.075 1.618 0.435 0.309 0.917 0.500 N 1.186 13 residues pruned to eliminate duplicates Z: 7 7.865 1.859 0.401 0.808 1.000 0.667 CB 0.942 6 residues pruned to eliminate duplicates Z: 7 8.914 1.929 0.645 0.865 0.833 0.667 CB 1.009 7 residues pruned to eliminate duplicates Z: 7 11.997 1.882 0.634 0.857 1.000 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 11.363 1.856 0.512 0.843 1.000 0.667 N 1.230 7 residues pruned to eliminate duplicates Z: 13 10.831 1.861 0.571 0.818 0.917 0.667 CB 0.885 16 residues pruned to eliminate duplicates Z: 14 15.993 1.861 0.722 0.854 1.000 0.769 CB 1.022 13 residues pruned to eliminate duplicates Z: 10 13.295 1.817 1.091 0.878 0.889 0.778 CB 0.952 10 residues pruned to eliminate duplicates Z: 18 9.428 1.556 0.544 0.580 0.941 0.294 CB 0.936 12 residues pruned to eliminate duplicates Z: 14 14.608 1.863 0.621 0.836 1.000 0.692 CB 1.005 14 residues pruned to eliminate duplicates Z: 15 13.183 1.822 0.899 0.723 0.857 0.500 CB 0.971 15 residues pruned to eliminate duplicates Z: 14 15.689 1.863 0.940 0.806 0.923 0.308 CB 0.999 19 residues pruned to eliminate duplicates Z: 13 17.885 1.875 1.076 0.853 1.000 0.417 CB 0.980 13 residues pruned to eliminate duplicates Z: 14 14.529 1.772 0.990 0.852 0.923 0.538 CB 0.915 14 residues pruned to eliminate duplicates Z: 15 18.422 1.794 1.021 0.853 0.929 0.714 CB 1.080 14 residues pruned to eliminate duplicates Z: 15 13.950 1.751 0.912 0.857 0.929 0.429 CB 0.884 15 residues pruned to eliminate duplicates Z: 6 5.606 1.621 0.578 0.407 1.000 1.000 CB 1.080 8 residues pruned to eliminate duplicates Z: 6 4.820 1.375 1.163 0.421 1.000 0.400 CB 0.787 6 residues pruned to eliminate duplicates Z: 6 6.127 1.998 0.220 0.809 1.000 0.400 CB 0.859 Z: 10 10.148 1.758 0.776 0.871 1.000 0.444 CB 0.790 26 residues pruned to eliminate duplicates Z: 10 9.906 1.719 0.406 0.914 1.000 0.667 CB 0.966 9 residues pruned to eliminate duplicates Z: 10 11.646 1.745 0.783 0.883 1.000 0.778 CB 0.902 10 residues pruned to eliminate duplicates Z: 12 10.172 1.606 0.483 0.832 0.909 0.364 CB 1.064 12 residues pruned to eliminate duplicates Z: 16 9.344 1.841 0.536 0.694 0.800 0.533 CB 0.893 21 residues pruned to eliminate duplicates Z: 10 12.686 2.006 0.249 0.762 0.889 0.778 CB 1.504 10 residues pruned to eliminate duplicates Z: 12 16.546 2.078 0.315 0.711 0.909 0.818 CB 1.659 13 residues pruned to eliminate duplicates Z: 13 15.616 1.920 0.423 0.812 0.917 0.750 CB 1.372 13 residues pruned to eliminate duplicates Z: 11 17.588 2.113 0.429 0.729 1.000 0.500 CA 1.498 11 residues pruned to eliminate duplicates Z: 12 15.816 2.049 0.408 0.739 0.909 0.727 CB 1.468 12 residues pruned to eliminate duplicates Z: 13 12.751 1.923 0.370 0.694 0.917 0.833 CB 1.276 13 residues pruned to eliminate duplicates Z: 12 12.532 2.024 0.211 0.747 0.909 0.727 CB 1.360 12 residues pruned to eliminate duplicates Z: 13 12.804 1.942 0.359 0.704 0.833 0.667 CB 1.395 13 residues pruned to eliminate duplicates Z: 10 4.910 1.370 0.321 0.744 0.889 0.778 CB 0.818 7 residues pruned to eliminate duplicates Z: 6 2.316 1.664 0.015 0.759 0.600 0.400 CB 0.812 6 residues pruned to eliminate duplicates 6 1.370 1.388 -0.024 0.292 0.600 0.400 CB 0.952 ? Z: 10 2.233 1.476 0.188 0.378 0.667 0.556 CB 0.725 10 residues pruned to eliminate duplicates Z: 7 7.942 1.624 0.680 0.874 1.000 0.833 CB 0.864 8 residues pruned to eliminate duplicates Z: 8 6.709 1.598 0.323 0.846 1.000 0.714 CB 0.891 7 residues pruned to eliminate duplicates Z: 6 4.570 1.714 0.293 0.810 0.800 0.800 CB 0.880 6 residues pruned to eliminate duplicates Z: 6 3.612 1.882 0.850 0.564 0.600 0.600 CB 0.727 6 residues pruned to eliminate duplicates Z: 6 4.240 1.566 0.811 0.491 0.800 0.600 CB 0.843 5 residues pruned to eliminate duplicates Z: 6 2.911 1.588 0.524 0.264 0.600 0.400 CA 1.173 Z: 6 4.061 1.625 0.551 0.335 0.800 0.600 N 1.079 12 residues pruned to eliminate duplicates Z: 13 5.916 1.712 0.273 0.439 0.750 0.583 CB 1.112 19 residues pruned to eliminate duplicates Z: 8 9.614 1.910 0.468 0.613 0.857 0.714 CB 1.359 8 residues pruned to eliminate duplicates Z: 9 10.750 1.893 0.368 0.615 0.875 0.750 CB 1.504 9 residues pruned to eliminate duplicates Z: 6 13.501 2.003 0.931 0.790 0.800 0.600 CA 1.513 6 residues pruned to eliminate duplicates Z: 8 10.348 1.774 0.665 0.753 0.857 0.286 CB 1.233 7 residues pruned to eliminate duplicates Z: 7 10.825 1.893 0.567 0.709 0.833 0.500 CB 1.479 7 residues pruned to eliminate duplicates Z: 9 7.575 1.617 0.286 0.632 0.875 0.375 N 1.301 9 residues pruned to eliminate duplicates Z: 8 10.494 1.784 0.271 0.705 1.000 0.571 CB 1.453 7 residues pruned to eliminate duplicates Z: 6 7.049 1.674 1.184 0.392 1.000 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 9 4.523 1.791 0.647 0.403 0.750 0.500 CB 0.801 9 residues pruned to eliminate duplicates Z: 8 5.393 1.959 0.714 0.386 0.857 0.429 CB 0.799 8 residues pruned to eliminate duplicates Z: 7 7.497 1.947 0.576 0.331 1.000 0.500 CB 1.200 7 residues pruned to eliminate duplicates Z: 7 6.807 1.658 0.458 0.549 1.000 0.833 CA 1.096 8 residues pruned to eliminate duplicates Z: 8 16.133 1.882 0.896 0.710 1.000 0.429 CB 1.411 8 residues pruned to eliminate duplicates Z: 13 13.660 1.770 0.723 0.516 0.917 0.250 CB 1.389 13 residues pruned to eliminate duplicates Z: 11 14.534 1.809 0.697 0.562 1.000 0.400 N 1.410 11 residues pruned to eliminate duplicates Z: 16 11.796 1.780 0.715 0.536 0.933 0.400 CB 1.032 16 residues pruned to eliminate duplicates Z: 13 11.813 1.724 0.851 0.363 0.917 0.250 CB 1.351 13 residues pruned to eliminate duplicates Z: 33 19.934 1.830 0.622 0.540 0.844 0.281 CB 1.353 33 residues pruned to eliminate duplicates Z: 21 18.922 1.884 0.793 0.581 0.900 0.450 CA 1.287 21 residues pruned to eliminate duplicates Z: 8 3.689 1.390 0.935 0.397 1.000 0.571 CA 0.578 Z: 12 19.414 2.176 0.191 0.885 1.000 0.909 CA 1.631 18 residues pruned to eliminate duplicates Z: 16 19.988 1.958 0.553 0.831 0.933 0.800 CB 1.367 14 residues pruned to eliminate duplicates Z: 19 19.287 1.958 0.256 0.867 0.944 0.889 CB 1.431 19 residues pruned to eliminate duplicates Z: 18 20.083 2.038 0.409 0.867 0.882 0.824 CB 1.407 18 residues pruned to eliminate duplicates Z: 14 18.861 2.133 0.712 0.629 0.923 0.615 CB 1.374 14 residues pruned to eliminate duplicates Z: 11 17.003 2.201 0.494 0.755 0.900 0.900 CA 1.448 11 residues pruned to eliminate duplicates Z: 17 24.990 2.104 0.549 0.929 1.000 1.000 CB 1.341 17 residues pruned to eliminate duplicates Z: 18 27.328 2.047 0.711 0.900 1.000 0.941 CB 1.352 18 residues pruned to eliminate duplicates Z: 18 30.367 2.035 0.857 0.929 1.000 0.824 CB 1.364 20 residues pruned to eliminate duplicates Z: 18 25.913 2.009 0.800 0.930 1.000 0.941 CB 1.215 18 residues pruned to eliminate duplicates Z: 17 29.429 2.127 0.913 0.909 1.000 0.750 CB 1.284 18 residues pruned to eliminate duplicates Z: 18 25.920 2.024 0.951 0.909 1.000 0.529 CB 1.130 18 residues pruned to eliminate duplicates Z: 16 30.786 2.071 1.163 0.917 1.000 0.867 CB 1.252 16 residues pruned to eliminate duplicates Z: 11 15.675 1.914 1.010 0.833 1.000 0.600 CB 0.967 11 residues pruned to eliminate duplicates Z: 13 6.112 1.649 0.286 0.419 0.917 0.667 CB 0.986 13 residues pruned to eliminate duplicates Z: 7 8.422 2.005 0.034 0.552 1.000 0.667 CB 1.578 7 residues pruned to eliminate duplicates Z: 11 8.996 1.927 0.250 0.478 1.000 0.800 CB 1.207 11 residues pruned to eliminate duplicates Z: 10 9.903 1.947 0.428 0.397 0.889 0.667 N 1.489 10 residues pruned to eliminate duplicates Z: 8 8.209 2.087 0.098 0.492 0.857 0.714 CA 1.592 8 residues pruned to eliminate duplicates Z: 8 6.844 1.981 -0.194 0.596 1.000 0.714 N 1.479 8 residues pruned to eliminate duplicates Z: 10 8.844 1.965 0.307 0.545 0.889 0.778 N 1.236 10 residues pruned to eliminate duplicates Z: 16 21.801 1.946 0.663 0.901 1.000 0.600 CA 1.242 16 residues pruned to eliminate duplicates Z: 12 24.866 2.209 0.703 0.812 1.000 0.636 CB 1.519 12 residues pruned to eliminate duplicates Z: 14 26.129 2.106 0.797 0.813 1.000 0.462 CB 1.458 14 residues pruned to eliminate duplicates Z: 11 31.837 2.245 1.168 0.857 1.000 0.300 CA 1.524 11 residues pruned to eliminate duplicates Z: 16 26.985 1.969 0.858 0.831 1.000 0.400 CA 1.430 16 residues pruned to eliminate duplicates Z: 17 18.198 1.869 0.931 0.639 0.812 0.438 CB 1.362 17 residues pruned to eliminate duplicates Z: 14 19.324 1.975 0.913 0.695 0.846 0.385 CA 1.403 14 residues pruned to eliminate duplicates Z: 19 21.553 1.895 0.766 0.721 0.889 0.611 CB 1.398 19 residues pruned to eliminate duplicates Z: 15 26.932 2.072 0.698 0.839 1.000 0.643 CA 1.528 15 residues pruned to eliminate duplicates Z: 16 26.089 1.970 0.939 0.883 0.933 0.667 CA 1.366 16 residues pruned to eliminate duplicates Z: 7 4.229 1.568 0.251 0.538 0.667 0.667 O 1.272 Z: 6 4.307 1.753 0.541 0.200 1.000 0.200 CB 1.019 Z: 6 2.642 0.937 1.024 0.396 1.000 0.800 O 0.695 5 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 21 D: 22 E: 7 F: 31 G: 9 H: 10 I: 10 J: 13 K: 9 L: 7 M: 7 N: 15 O: 22 P: 12 Q: 8 R: 8 S: 10 T: 8 U: 9 V: 6 W: 18 X: 7 Y: 16 CC for partial structure against native data = 23.16 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.412, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.542, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.543, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.542, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3177 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 628 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 22.395 1.950 0.873 0.790 1.000 0.667 CB 1.372 B: 11 20.216 2.124 0.623 0.875 0.900 0.700 CB 1.499 11 residues pruned to eliminate duplicates C: 15 24.368 2.145 0.513 0.925 1.000 0.857 CB 1.409 D: 8 11.236 2.021 0.270 0.622 0.857 0.429 N 1.722 E: 10 6.346 1.930 0.075 0.401 0.778 0.444 CB 1.454 10 residues pruned to eliminate duplicates F: 10 7.771 1.841 0.221 0.489 0.889 0.556 CB 1.310 G: 13 26.380 2.179 0.761 0.919 1.000 0.833 CB 1.398 15 residues pruned to eliminate duplicates H: 19 25.166 1.977 0.660 0.868 0.944 0.722 CB 1.399 13 residues pruned to eliminate duplicates I: 13 15.071 1.910 0.521 0.850 0.833 0.667 CA 1.331 13 residues pruned to eliminate duplicates J: 11 11.824 1.661 0.488 0.825 1.000 0.900 CB 1.141 K: 6 10.672 2.192 0.317 0.684 1.000 1.000 CB 1.397 L: 8 10.122 2.059 0.438 0.512 0.857 0.429 CB 1.489 10 residues pruned to eliminate duplicates M: 18 25.496 2.028 0.598 0.912 1.000 1.000 CB 1.352 19 residues pruned to eliminate duplicates N: 12 28.395 2.293 0.666 0.905 1.000 0.909 CA 1.594 12 residues pruned to eliminate duplicates O: 12 11.545 1.813 0.358 0.774 1.000 0.727 CB 1.110 P: 8 13.013 1.856 0.538 0.852 1.000 1.000 CA 1.275 8 residues pruned to eliminate duplicates Q: 13 6.015 1.820 0.314 0.312 0.833 0.333 CB 1.074 R: 11 18.372 2.043 0.812 0.827 1.000 0.600 CB 1.182 11 residues pruned to eliminate duplicates S: 9 8.039 1.773 0.184 0.791 0.875 0.750 CA 1.198 T: 7 9.086 1.916 0.102 0.877 1.000 0.667 CB 1.276 U: 8 10.065 2.137 0.404 0.450 0.857 0.571 CB 1.557 7 residues pruned to eliminate duplicates V: 8 11.194 2.151 0.350 0.520 1.000 0.429 CB 1.429 9 residues pruned to eliminate duplicates W: 10 16.915 1.949 0.836 0.756 0.889 0.444 CB 1.411 X: 9 8.528 1.922 0.179 0.595 0.875 0.750 CB 1.390 8 residues pruned to eliminate duplicates Y: 8 20.385 2.164 0.551 0.826 1.000 0.857 CA 1.731 9 residues pruned to eliminate duplicates Z: 7 8.742 2.032 0.342 0.542 0.833 0.500 CB 1.507 Z: 19 27.277 2.024 0.661 0.921 1.000 0.889 CB 1.347 18 residues pruned to eliminate duplicates Z: 7 8.176 2.019 0.134 0.632 0.833 0.833 N 1.546 7 residues pruned to eliminate duplicates Z: 13 4.117 1.531 0.331 0.282 0.833 0.417 CB 0.895 Z: 6 10.368 1.965 0.795 0.592 1.000 0.600 CB 1.204 Z: 8 3.815 1.827 0.299 0.495 0.714 0.429 CB 0.855 6 residues pruned to eliminate duplicates Z: 8 6.680 1.699 0.172 0.881 1.000 0.571 CB 0.919 7 residues pruned to eliminate duplicates Z: 19 23.117 1.977 0.657 0.894 0.944 0.833 CA 1.263 19 residues pruned to eliminate duplicates Z: 12 20.102 2.034 0.838 0.819 0.818 0.727 CB 1.502 12 residues pruned to eliminate duplicates Z: 8 12.080 1.949 0.318 0.756 1.000 0.714 CB 1.414 9 residues pruned to eliminate duplicates Z: 11 19.106 2.033 0.745 0.874 0.900 0.700 CB 1.378 11 residues pruned to eliminate duplicates Z: 13 22.003 2.033 0.698 0.889 0.917 0.500 CB 1.445 13 residues pruned to eliminate duplicates Z: 12 17.224 2.003 0.727 0.883 1.000 0.727 CB 1.086 Z: 14 22.462 2.047 0.698 0.887 0.923 0.692 CA 1.400 12 residues pruned to eliminate duplicates Z: 10 11.891 1.853 0.380 0.876 1.000 0.667 CB 1.126 9 residues pruned to eliminate duplicates Z: 14 21.702 2.008 0.705 0.878 1.000 0.846 CA 1.276 14 residues pruned to eliminate duplicates Z: 7 4.406 1.711 0.240 0.390 0.833 0.667 CB 1.144 Z: 6 10.941 1.982 0.499 0.866 1.000 1.000 CB 1.205 Z: 13 15.656 2.007 0.402 0.877 1.000 0.917 CB 1.167 13 residues pruned to eliminate duplicates Z: 9 16.289 2.009 0.538 0.881 1.000 0.750 CB 1.350 9 residues pruned to eliminate duplicates 6 1.513 1.790 -0.128 0.281 0.600 0.400 CB 0.925 ? Z: 13 24.525 2.232 0.522 0.931 1.000 1.000 CB 1.457 13 residues pruned to eliminate duplicates Z: 14 17.594 1.970 0.596 0.859 0.846 0.615 CB 1.349 14 residues pruned to eliminate duplicates Z: 12 16.272 2.110 0.682 0.883 0.909 0.727 CB 1.100 Z: 10 8.648 1.766 0.255 0.545 1.000 0.778 CB 1.245 8 residues pruned to eliminate duplicates Z: 9 18.152 2.099 0.639 0.818 1.000 0.875 CB 1.415 9 residues pruned to eliminate duplicates Z: 9 8.337 1.890 0.244 0.537 0.875 0.500 CB 1.381 9 residues pruned to eliminate duplicates Z: 12 6.028 1.710 0.485 0.255 0.818 0.455 CA 1.158 Z: 15 21.950 2.123 0.501 0.941 1.000 0.929 CB 1.278 15 residues pruned to eliminate duplicates Z: 9 7.343 1.918 0.140 0.430 1.000 0.500 CB 1.278 8 residues pruned to eliminate duplicates Z: 12 12.308 1.875 0.332 0.784 1.000 0.636 CB 1.157 11 residues pruned to eliminate duplicates Z: 8 9.554 2.013 0.295 0.598 0.857 0.714 CB 1.472 Z: 8 13.639 2.115 0.496 0.523 1.000 0.857 CB 1.592 11 residues pruned to eliminate duplicates Z: 9 13.422 1.886 0.288 0.856 1.000 0.625 CA 1.441 8 residues pruned to eliminate duplicates Z: 9 8.161 1.876 0.562 0.458 0.875 0.750 CB 1.176 9 residues pruned to eliminate duplicates Z: 14 16.384 2.026 0.487 0.882 0.923 0.846 CB 1.182 12 residues pruned to eliminate duplicates Z: 8 9.349 1.938 0.221 0.866 0.857 0.857 CB 1.275 8 residues pruned to eliminate duplicates Z: 7 6.399 1.817 0.452 0.569 0.833 0.833 CB 1.111 7 residues pruned to eliminate duplicates Z: 9 9.630 1.839 0.650 0.822 0.625 0.375 CB 1.358 9 residues pruned to eliminate duplicates Z: 7 9.681 2.019 0.058 0.899 1.000 1.000 CB 1.323 7 residues pruned to eliminate duplicates Z: 12 14.127 2.095 0.221 0.891 0.909 0.818 CA 1.317 12 residues pruned to eliminate duplicates Z: 10 11.050 2.009 0.241 0.924 1.000 0.778 CB 1.037 Z: 8 12.071 1.894 0.286 0.654 1.000 0.714 N 1.623 Z: 12 21.036 2.081 0.779 0.873 1.000 0.636 CB 1.247 12 residues pruned to eliminate duplicates Z: 7 6.279 1.967 0.044 0.424 0.833 0.667 O 1.621 7 residues pruned to eliminate duplicates Z: 9 4.035 1.712 0.089 0.452 0.625 0.375 CB 1.285 9 residues pruned to eliminate duplicates Z: 9 3.449 1.539 0.138 0.417 0.750 0.625 CB 1.013 Z: 9 7.478 1.758 0.240 0.661 0.875 0.750 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 11.206 1.971 0.489 0.871 1.000 1.000 CB 1.246 6 residues pruned to eliminate duplicates Z: 8 9.819 1.923 0.306 0.854 1.000 0.714 CB 1.092 7 residues pruned to eliminate duplicates Z: 19 8.701 1.762 0.210 0.505 0.833 0.611 CB 1.149 10 residues pruned to eliminate duplicates Z: 7 6.226 1.934 0.085 0.794 1.000 1.000 CB 0.936 7 residues pruned to eliminate duplicates Z: 9 18.034 2.071 0.522 0.889 1.000 1.000 CB 1.456 10 residues pruned to eliminate duplicates Z: 19 11.320 1.702 0.483 0.425 0.833 0.556 CA 1.372 16 residues pruned to eliminate duplicates Z: 7 12.420 1.866 0.661 0.721 1.000 0.667 N 1.339 7 residues pruned to eliminate duplicates Z: 13 11.680 1.938 0.412 0.833 0.917 0.750 CB 1.009 13 residues pruned to eliminate duplicates Z: 7 9.278 2.001 0.166 0.600 1.000 0.667 N 1.476 8 residues pruned to eliminate duplicates Z: 17 23.188 2.093 0.420 0.906 1.000 0.812 CB 1.387 17 residues pruned to eliminate duplicates Z: 9 10.323 1.729 0.321 0.859 1.000 0.875 CB 1.176 9 residues pruned to eliminate duplicates Z: 8 7.878 1.762 0.816 0.853 0.857 0.857 CB 0.802 Z: 18 16.509 1.699 0.446 0.897 1.000 0.882 CB 1.166 18 residues pruned to eliminate duplicates Z: 16 13.468 1.823 0.330 0.913 1.000 0.733 CB 1.015 16 residues pruned to eliminate duplicates Z: 8 4.274 1.556 0.413 0.317 0.857 0.429 CB 1.049 Z: 11 17.501 2.258 0.349 0.890 0.900 0.900 CA 1.453 11 residues pruned to eliminate duplicates Z: 15 18.041 1.892 0.879 0.839 0.929 0.571 CB 1.091 12 residues pruned to eliminate duplicates Z: 7 5.005 1.525 0.093 0.565 1.000 0.833 CB 1.151 Z: 13 14.255 1.603 0.752 0.815 1.000 0.750 CB 1.114 12 residues pruned to eliminate duplicates Z: 10 10.611 1.604 0.922 0.819 0.889 0.778 CB 0.979 10 residues pruned to eliminate duplicates Z: 11 11.858 1.888 0.527 0.789 1.000 0.500 CB 1.009 10 residues pruned to eliminate duplicates Z: 8 13.806 1.764 0.682 0.897 1.000 0.714 CB 1.259 Z: 7 3.214 1.530 0.516 0.592 0.667 0.667 CB 0.777 Z: 10 5.740 1.668 0.177 0.389 0.778 0.556 CB 1.409 13 residues pruned to eliminate duplicates Z: 11 18.609 2.047 0.654 0.852 1.000 0.700 CB 1.285 11 residues pruned to eliminate duplicates Z: 9 13.666 1.736 0.982 0.891 1.000 0.625 CB 1.010 9 residues pruned to eliminate duplicates Z: 19 7.887 1.753 0.264 0.356 0.889 0.611 CB 1.103 10 residues pruned to eliminate duplicates Z: 15 16.167 1.856 0.590 0.770 0.929 0.714 CA 1.242 13 residues pruned to eliminate duplicates Z: 10 16.217 1.874 0.542 0.870 1.000 0.778 N 1.365 9 residues pruned to eliminate duplicates Z: 8 6.842 1.918 -0.022 0.832 1.000 0.714 CB 1.035 8 residues pruned to eliminate duplicates Z: 9 5.966 1.778 0.197 0.461 0.750 0.625 N 1.375 9 residues pruned to eliminate duplicates Z: 6 3.857 1.750 0.538 0.277 1.000 1.000 CB 0.825 5 residues pruned to eliminate duplicates Z: 15 8.321 1.848 0.344 0.354 0.857 0.500 CB 1.222 13 residues pruned to eliminate duplicates Z: 7 10.460 1.870 0.629 0.845 1.000 0.833 CB 1.042 7 residues pruned to eliminate duplicates Z: 10 12.345 1.888 0.457 0.704 1.000 0.556 CB 1.242 10 residues pruned to eliminate duplicates Z: 10 6.222 1.934 0.380 0.527 0.667 0.333 CB 1.135 8 residues pruned to eliminate duplicates Z: 10 21.689 2.215 0.538 0.872 1.000 0.778 CB 1.547 10 residues pruned to eliminate duplicates Z: 14 25.567 2.022 0.741 0.893 1.000 0.692 CA 1.446 14 residues pruned to eliminate duplicates Z: 6 7.280 2.069 0.106 0.892 1.000 1.000 CB 1.023 6 residues pruned to eliminate duplicates Z: 6 6.108 1.527 0.962 0.777 0.800 0.800 CB 0.893 Z: 11 8.988 1.817 0.803 0.860 0.900 0.800 CB 0.709 11 residues pruned to eliminate duplicates Z: 7 6.138 2.043 0.129 0.619 0.833 0.667 CB 1.165 Z: 8 7.979 1.852 0.182 0.885 1.000 0.714 CB 0.995 8 residues pruned to eliminate duplicates Z: 8 12.667 1.700 0.755 0.874 0.857 0.857 CB 1.362 8 residues pruned to eliminate duplicates Z: 18 30.330 2.038 1.064 0.915 1.000 0.471 CB 1.235 21 residues pruned to eliminate duplicates Z: 13 6.157 1.726 0.348 0.344 0.667 0.333 N 1.358 13 residues pruned to eliminate duplicates Z: 14 6.303 1.542 0.531 0.240 0.923 0.615 CB 1.084 Z: 7 6.520 1.561 0.297 0.868 0.833 0.833 CB 1.154 Z: 15 7.695 1.710 0.434 0.314 0.857 0.357 CB 1.203 13 residues pruned to eliminate duplicates Z: 11 9.167 1.592 0.393 0.563 1.000 0.700 CB 1.230 11 residues pruned to eliminate duplicates Z: 13 19.185 1.979 0.662 0.890 1.000 0.667 CB 1.211 13 residues pruned to eliminate duplicates Z: 14 27.092 2.030 0.897 0.899 1.000 0.846 CB 1.395 14 residues pruned to eliminate duplicates Z: 17 11.499 2.003 0.378 0.407 0.875 0.500 CB 1.312 15 residues pruned to eliminate duplicates Z: 7 3.509 1.313 0.718 0.424 0.833 0.500 CA 0.825 Z: 6 4.589 1.702 0.723 0.248 0.800 0.400 N 1.169 6 residues pruned to eliminate duplicates Z: 12 7.913 1.818 -0.087 0.905 1.000 0.818 CB 1.022 12 residues pruned to eliminate duplicates Z: 10 7.462 1.769 0.073 0.525 0.889 0.556 CB 1.438 10 residues pruned to eliminate duplicates Z: 14 14.531 1.997 0.415 0.874 0.923 0.846 CB 1.125 14 residues pruned to eliminate duplicates Z: 7 8.839 1.908 0.036 0.838 1.000 0.833 CB 1.364 7 residues pruned to eliminate duplicates Z: 6 4.103 1.578 0.615 0.592 0.800 0.400 CB 0.824 Z: 7 2.109 1.736 -0.003 0.314 0.833 0.500 CB 0.734 Z: 12 9.005 2.025 -0.032 0.866 0.909 0.818 CB 1.115 12 residues pruned to eliminate duplicates Z: 13 6.060 1.875 0.060 0.570 0.667 0.583 CB 1.234 12 residues pruned to eliminate duplicates Z: 8 8.126 1.888 0.333 0.661 0.857 0.571 CA 1.227 Z: 8 10.870 1.948 0.169 0.830 1.000 0.857 CB 1.356 8 residues pruned to eliminate duplicates Z: 9 5.569 1.779 0.666 0.423 0.625 0.375 CB 1.152 9 residues pruned to eliminate duplicates Z: 10 18.818 2.119 0.892 0.900 0.889 0.667 CB 1.257 10 residues pruned to eliminate duplicates Z: 10 11.870 1.937 0.583 0.865 1.000 0.889 CB 0.946 10 residues pruned to eliminate duplicates Z: 7 9.305 1.797 0.459 0.829 0.833 0.500 CB 1.308 7 residues pruned to eliminate duplicates 8 1.651 1.296 0.214 0.362 0.714 0.286 CB 0.644 ? Z: 8 14.295 1.787 0.774 0.901 1.000 0.857 CB 1.217 8 residues pruned to eliminate duplicates Z: 11 5.509 1.722 0.686 0.341 0.600 0.400 CB 1.189 13 residues pruned to eliminate duplicates Z: 8 3.071 1.775 0.253 0.567 0.714 0.571 CB 0.685 8 residues pruned to eliminate duplicates Z: 8 3.437 1.764 0.408 0.304 0.714 0.571 CB 0.910 7 residues pruned to eliminate duplicates Z: 13 16.347 1.981 0.774 0.843 0.917 0.583 CB 1.091 13 residues pruned to eliminate duplicates Z: 20 10.770 1.743 0.543 0.329 0.895 0.579 CB 1.239 18 residues pruned to eliminate duplicates Z: 17 10.732 1.726 0.753 0.384 0.938 0.438 CB 1.070 11 residues pruned to eliminate duplicates Z: 10 6.751 1.603 0.526 0.340 0.889 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 13 6.847 1.596 0.382 0.374 0.833 0.333 CB 1.230 13 residues pruned to eliminate duplicates Z: 8 7.905 1.711 0.523 0.804 1.000 0.571 CB 0.880 7 residues pruned to eliminate duplicates Z: 11 8.639 1.805 0.546 0.500 0.900 0.400 CB 1.087 11 residues pruned to eliminate duplicates Z: 9 5.986 1.633 0.388 0.398 0.875 0.250 O 1.189 6 residues pruned to eliminate duplicates Z: 18 25.731 2.018 1.016 0.908 0.882 0.412 CB 1.235 18 residues pruned to eliminate duplicates Z: 9 8.288 1.791 0.864 0.426 0.750 0.500 CB 1.264 8 residues pruned to eliminate duplicates Z: 9 6.244 1.720 0.227 0.493 0.875 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 7 2.683 1.770 -0.126 0.328 0.833 0.667 CB 1.027 7 residues pruned to eliminate duplicates Z: 11 5.715 1.733 0.361 0.340 0.900 0.600 CB 1.013 10 residues pruned to eliminate duplicates Z: 9 2.924 1.742 0.458 0.397 0.625 0.375 CB 0.726 9 residues pruned to eliminate duplicates Z: 8 7.650 1.793 0.258 0.591 1.000 0.571 CB 1.175 8 1.603 1.523 0.269 0.315 0.571 0.429 CB 0.673 ? Z: 9 6.389 1.898 0.029 0.545 1.000 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 15 5.099 1.715 0.162 0.327 0.786 0.429 CB 1.053 15 residues pruned to eliminate duplicates Z: 6 2.417 1.496 0.288 0.331 0.600 0.400 N 1.125 Z: 12 17.826 2.028 0.609 0.857 1.000 0.818 CA 1.213 12 residues pruned to eliminate duplicates Z: 18 9.402 1.863 0.229 0.369 0.882 0.529 CB 1.299 26 residues pruned to eliminate duplicates Z: 7 10.611 1.820 0.714 0.833 1.000 1.000 CB 1.042 8 residues pruned to eliminate duplicates Z: 16 17.141 1.871 0.567 0.869 1.000 0.733 CB 1.103 16 residues pruned to eliminate duplicates Z: 7 8.982 1.890 0.221 0.503 1.000 0.333 CB 1.586 6 residues pruned to eliminate duplicates Z: 9 6.901 1.453 0.274 0.818 1.000 0.750 CB 0.999 Z: 15 24.613 1.847 1.124 0.902 1.000 0.786 CA 1.196 15 residues pruned to eliminate duplicates Z: 8 4.744 1.624 0.186 0.402 0.857 0.714 CB 1.205 Z: 13 19.898 2.042 0.452 0.916 1.000 1.000 CA 1.368 13 residues pruned to eliminate duplicates Z: 8 11.477 1.933 0.642 0.807 1.000 0.714 CB 1.046 7 residues pruned to eliminate duplicates Z: 6 7.849 1.701 0.537 0.675 1.000 0.800 CB 1.143 5 residues pruned to eliminate duplicates Z: 9 18.430 2.086 0.595 0.801 1.000 0.500 CA 1.505 16 residues pruned to eliminate duplicates Z: 6 5.909 1.616 1.181 0.668 0.800 0.600 CB 0.803 6 residues pruned to eliminate duplicates Z: 6 3.654 1.149 0.674 0.729 1.000 0.800 CB 0.692 6 1.291 1.534 0.295 0.570 0.800 0.400 CB 0.339 ? Z: 9 8.053 1.758 0.363 0.520 0.875 0.750 CB 1.332 9 residues pruned to eliminate duplicates Z: 6 2.332 1.244 0.607 0.607 0.800 0.600 CB 0.589 Z: 11 6.633 1.580 0.365 0.371 0.900 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 6 5.289 1.464 0.538 0.859 0.800 0.600 CB 0.967 6 residues pruned to eliminate duplicates Z: 7 3.589 1.808 0.418 0.788 1.000 0.833 CB 0.444 7 residues pruned to eliminate duplicates Z: 7 10.701 2.005 0.304 0.690 1.000 0.833 CB 1.404 14 residues pruned to eliminate duplicates Z: 14 10.517 1.798 0.281 0.418 0.846 0.538 CB 1.630 7 residues pruned to eliminate duplicates Z: 8 8.666 1.571 0.623 0.800 0.857 0.429 CB 1.153 8 residues pruned to eliminate duplicates Z: 18 19.495 1.995 0.541 0.881 0.941 0.765 CB 1.184 18 residues pruned to eliminate duplicates Z: 11 4.893 1.685 0.369 0.363 0.700 0.300 CB 1.111 Z: 7 9.137 1.810 0.025 0.822 1.000 0.833 CB 1.521 7 residues pruned to eliminate duplicates Z: 14 23.641 2.059 0.699 0.885 1.000 0.923 CA 1.353 14 residues pruned to eliminate duplicates Z: 7 3.076 1.302 0.912 0.514 0.833 0.500 CB 0.597 Z: 8 7.020 1.994 0.116 0.674 0.857 0.714 CB 1.186 8 residues pruned to eliminate duplicates Z: 6 3.636 1.786 0.688 0.228 0.600 0.600 N 1.235 10 residues pruned to eliminate duplicates Z: 10 5.440 1.708 0.521 0.512 0.778 0.444 CA 0.887 6 1.129 1.337 -0.013 0.236 0.600 0.600 C 0.867 ? Z: 8 12.113 1.929 0.467 0.792 1.000 0.714 CB 1.253 7 residues pruned to eliminate duplicates Z: 14 5.295 1.517 0.510 0.225 0.846 0.615 CB 1.045 Z: 13 6.940 1.711 0.447 0.574 0.750 0.667 CB 1.005 7 residues pruned to eliminate duplicates Z: 8 4.780 1.584 0.422 0.766 0.714 0.429 CB 0.887 18 residues pruned to eliminate duplicates Z: 6 4.478 1.309 0.384 0.548 1.000 0.800 O 1.054 Z: 6 2.272 1.409 0.537 0.289 0.600 0.600 N 0.991 Z: 10 7.814 1.793 0.466 0.442 0.889 0.556 CB 1.184 10 residues pruned to eliminate duplicates Z: 7 2.903 1.473 0.223 0.700 0.833 0.833 CB 0.657 Z: 6 10.565 1.794 0.506 0.885 1.000 0.800 CB 1.263 7 residues pruned to eliminate duplicates Z: 10 5.732 1.348 0.254 0.787 0.889 0.556 CA 0.987 9 residues pruned to eliminate duplicates Z: 6 3.552 1.550 0.219 0.491 0.800 0.800 CB 1.061 Z: 13 17.802 1.861 0.585 0.910 1.000 0.917 CA 1.236 13 residues pruned to eliminate duplicates 8 1.661 1.156 0.249 0.694 0.714 0.714 CB 0.510 ? Z: 11 6.048 1.641 0.528 0.241 0.800 0.500 CB 1.288 11 residues pruned to eliminate duplicates Z: 7 8.585 1.794 0.354 0.584 1.000 0.500 CA 1.331 7 residues pruned to eliminate duplicates Z: 7 3.627 1.580 0.284 0.329 0.667 0.333 N 1.320 Z: 14 16.179 1.854 0.784 0.824 0.846 0.692 CA 1.211 14 residues pruned to eliminate duplicates Z: 7 6.390 1.580 0.197 0.774 1.000 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 7 4.149 1.364 0.194 0.683 1.000 0.833 CB 0.879 Z: 7 3.646 1.508 0.792 0.235 0.667 0.167 N 1.125 Z: 8 7.960 1.899 0.278 0.907 1.000 0.857 CB 0.881 8 residues pruned to eliminate duplicates Z: 6 2.171 1.355 0.298 0.337 0.800 0.600 CB 0.824 Z: 7 7.130 1.797 0.135 0.835 0.833 0.667 N 1.282 6 residues pruned to eliminate duplicates Z: 7 8.418 1.763 0.577 0.798 0.833 0.667 CB 1.142 7 residues pruned to eliminate duplicates 6 0.902 1.343 0.536 0.323 1.000 0.800 CB 0.237 ? Z: 15 9.555 1.905 0.327 0.316 0.857 0.500 CB 1.444 15 residues pruned to eliminate duplicates Z: 7 8.814 1.774 0.765 0.750 1.000 0.500 CB 0.920 7 residues pruned to eliminate duplicates Z: 9 3.536 1.320 0.417 0.368 0.750 0.375 N 1.028 Z: 6 8.012 2.063 -0.044 0.653 1.000 0.600 O 1.574 6 residues pruned to eliminate duplicates Z: 7 2.880 1.591 0.555 0.390 0.667 0.167 CB 0.801 Z: 7 5.560 1.500 0.346 0.793 1.000 0.833 CB 0.869 Z: 9 7.139 1.808 0.242 0.660 0.750 0.750 CB 1.292 9 residues pruned to eliminate duplicates Z: 6 4.139 1.073 1.037 0.862 1.000 0.800 N 0.622 Z: 7 4.349 1.599 0.688 0.682 0.833 0.667 CB 0.668 6 residues pruned to eliminate duplicates Z: 9 2.741 1.446 0.181 0.391 0.625 0.250 CB 1.019 8 1.630 1.413 0.035 0.218 0.571 0.571 CB 1.027 ? Z: 6 2.475 1.304 0.346 0.470 0.800 0.800 CB 0.813 6 1.140 1.053 0.224 0.295 0.800 0.400 CB 0.621 ? Z: 8 2.119 1.343 0.256 0.248 0.714 0.286 CB 0.888 Z: 11 4.328 1.555 0.343 0.436 0.700 0.600 CB 1.001 Z: 11 13.857 1.932 0.363 0.844 1.000 0.800 CB 1.238 11 residues pruned to eliminate duplicates Z: 9 5.401 1.587 0.299 0.500 0.750 0.750 CB 1.235 9 residues pruned to eliminate duplicates Z: 10 3.728 1.734 0.069 0.428 0.889 0.778 CB 0.813 10 residues pruned to eliminate duplicates Z: 8 7.620 1.710 1.070 0.297 0.857 0.286 CB 1.191 9 residues pruned to eliminate duplicates Z: 8 5.801 1.652 0.856 0.799 1.000 0.714 CB 0.550 7 residues pruned to eliminate duplicates Z: 6 3.544 1.212 0.476 0.620 1.000 0.600 N 0.791 Z: 7 2.415 1.465 0.480 0.286 0.833 0.667 CB 0.695 Z: 6 4.629 1.538 0.657 0.677 0.800 0.800 CB 0.863 Z: 12 5.958 1.607 0.654 0.357 0.818 0.545 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 2.590 1.141 0.392 0.481 0.800 0.600 C 0.930 7 1.514 1.408 0.470 0.373 0.667 0.333 N 0.513 ? Z: 6 6.387 1.626 0.235 0.578 1.000 0.400 CB 1.320 Z: 18 18.466 1.723 0.885 0.819 0.941 0.647 CB 1.111 20 residues pruned to eliminate duplicates Z: 9 3.848 1.694 0.177 0.255 0.750 0.250 N 1.206 Z: 6 5.521 1.479 0.938 0.612 1.000 0.800 CB 0.774 Z: 8 2.072 1.429 -0.021 0.464 0.714 0.571 CB 0.813 Z: 6 4.289 1.132 0.614 0.642 1.000 0.800 O 0.920 Z: 10 2.857 1.235 0.080 0.433 0.889 0.444 N 0.861 Using tripeptides from previous cycle as seeds Z: 7 10.026 1.786 0.339 0.897 1.000 0.833 CB 1.225 7 residues pruned to eliminate duplicates Z: 9 9.644 1.670 0.404 0.705 0.875 0.625 CB 1.379 9 residues pruned to eliminate duplicates Z: 8 8.088 1.627 0.434 0.765 0.857 0.571 CB 1.208 8 residues pruned to eliminate duplicates Z: 6 12.153 1.847 0.391 0.862 1.000 0.800 CB 1.554 6 residues pruned to eliminate duplicates Z: 6 4.404 1.522 0.465 0.462 1.000 0.600 CB 0.918 6 residues pruned to eliminate duplicates Z: 10 10.958 1.786 0.684 0.635 0.889 0.556 CA 1.204 9 residues pruned to eliminate duplicates Z: 9 18.389 2.061 0.523 0.812 1.000 0.750 CA 1.579 10 residues pruned to eliminate duplicates Z: 10 18.036 2.001 0.871 0.741 0.889 0.667 CA 1.455 10 residues pruned to eliminate duplicates Z: 10 15.909 1.989 0.515 0.801 1.000 0.778 CA 1.353 10 residues pruned to eliminate duplicates Z: 10 14.578 1.984 0.554 0.735 0.889 0.556 CA 1.435 10 residues pruned to eliminate duplicates Z: 10 18.333 2.070 0.781 0.732 0.889 0.667 CB 1.513 10 residues pruned to eliminate duplicates Z: 11 18.687 1.972 0.730 0.676 1.000 0.500 CB 1.474 9 residues pruned to eliminate duplicates Z: 8 23.016 2.140 0.878 0.807 1.000 0.714 CA 1.656 11 residues pruned to eliminate duplicates Z: 7 2.515 1.433 0.461 0.239 0.667 0.333 CA 0.996 7 residues pruned to eliminate duplicates Z: 8 10.913 2.142 0.268 0.475 1.000 0.571 CB 1.558 9 residues pruned to eliminate duplicates Z: 6 3.414 1.775 0.214 0.127 0.800 0.400 C 1.413 6 residues pruned to eliminate duplicates Z: 14 15.381 2.058 0.504 0.564 0.923 0.385 CB 1.404 31 residues pruned to eliminate duplicates Z: 9 10.601 1.954 0.737 0.656 0.875 0.375 CB 1.092 9 residues pruned to eliminate duplicates Z: 14 17.331 2.065 0.759 0.524 0.846 0.308 CB 1.527 14 residues pruned to eliminate duplicates Z: 15 11.606 1.969 0.582 0.483 0.714 0.429 CB 1.418 15 residues pruned to eliminate duplicates Z: 16 13.414 1.940 0.367 0.502 0.933 0.333 CB 1.396 16 residues pruned to eliminate duplicates Z: 20 10.679 1.764 0.732 0.372 0.684 0.368 CB 1.344 20 residues pruned to eliminate duplicates Z: 18 15.821 1.866 0.648 0.433 0.824 0.412 N 1.624 18 residues pruned to eliminate duplicates Z: 13 10.555 1.897 0.639 0.410 0.750 0.250 CB 1.435 13 residues pruned to eliminate duplicates Z: 18 15.913 1.844 0.582 0.446 0.882 0.647 CA 1.585 18 residues pruned to eliminate duplicates Z: 22 11.347 1.642 0.415 0.473 0.810 0.429 CB 1.353 22 residues pruned to eliminate duplicates Z: 11 5.042 1.408 0.183 0.443 1.000 0.300 CB 1.015 Z: 11 13.300 2.064 0.343 0.784 0.900 0.700 CA 1.313 11 residues pruned to eliminate duplicates Z: 8 2.985 1.433 0.306 0.183 1.000 0.429 CB 0.882 Z: 10 21.315 2.116 0.796 0.799 1.000 0.889 CA 1.439 10 residues pruned to eliminate duplicates Z: 11 27.410 2.245 0.882 0.826 1.000 0.600 CA 1.546 11 residues pruned to eliminate duplicates Z: 13 21.941 2.132 0.703 0.785 0.917 0.583 CB 1.482 13 residues pruned to eliminate duplicates Z: 11 26.662 2.165 1.006 0.901 1.000 0.800 CA 1.385 11 residues pruned to eliminate duplicates Z: 13 25.653 2.013 1.106 0.864 1.000 0.417 CA 1.281 13 residues pruned to eliminate duplicates Z: 12 25.098 2.046 1.128 0.891 0.909 0.636 CA 1.374 12 residues pruned to eliminate duplicates Z: 13 28.263 2.060 1.132 0.896 1.000 0.583 CA 1.331 13 residues pruned to eliminate duplicates Z: 14 23.153 2.034 1.043 0.861 0.846 0.462 CA 1.342 14 residues pruned to eliminate duplicates Z: 15 16.047 1.782 0.525 0.783 1.000 0.786 CA 1.230 15 residues pruned to eliminate duplicates Z: 8 13.525 1.991 0.346 0.740 1.000 0.857 N 1.538 8 residues pruned to eliminate duplicates Z: 7 6.753 1.614 0.522 0.378 1.000 0.333 CA 1.277 7 residues pruned to eliminate duplicates Z: 11 9.135 1.746 0.466 0.353 1.000 0.400 CB 1.322 11 residues pruned to eliminate duplicates Z: 12 7.105 1.773 0.456 0.372 0.818 0.455 CB 1.163 12 residues pruned to eliminate duplicates Z: 17 11.067 1.824 0.731 0.385 0.938 0.375 CB 1.056 17 residues pruned to eliminate duplicates Z: 16 9.790 1.795 0.502 0.303 0.867 0.400 CA 1.348 16 residues pruned to eliminate duplicates Z: 16 6.701 1.705 0.403 0.268 0.800 0.267 CB 1.178 16 residues pruned to eliminate duplicates Z: 11 9.509 1.820 0.434 0.397 1.000 0.400 CB 1.285 11 residues pruned to eliminate duplicates Z: 13 9.615 1.632 0.389 0.565 0.917 0.417 CA 1.254 24 residues pruned to eliminate duplicates Z: 10 14.391 1.866 0.519 0.750 0.889 0.556 CA 1.523 9 residues pruned to eliminate duplicates Z: 9 15.127 1.887 0.464 0.841 1.000 0.500 CA 1.444 9 residues pruned to eliminate duplicates Z: 8 13.357 1.983 0.225 0.886 1.000 0.571 CB 1.500 8 residues pruned to eliminate duplicates Z: 7 12.055 2.005 0.405 0.757 1.000 0.667 CA 1.390 7 residues pruned to eliminate duplicates Z: 11 6.769 1.660 0.493 0.459 0.800 0.500 CB 1.125 11 residues pruned to eliminate duplicates Z: 8 10.004 1.878 0.526 0.670 0.857 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 7 12.214 2.039 0.532 0.777 0.833 0.667 CA 1.500 7 residues pruned to eliminate duplicates Z: 8 10.349 1.951 0.307 0.874 1.000 0.714 CB 1.117 8 residues pruned to eliminate duplicates Z: 9 9.324 1.962 0.243 0.654 0.875 0.625 CB 1.339 9 residues pruned to eliminate duplicates Z: 10 10.111 1.709 0.621 0.623 0.889 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 9.893 1.932 0.282 0.760 0.800 0.800 CB 1.253 11 residues pruned to eliminate duplicates Z: 10 11.008 1.902 0.345 0.851 0.889 0.667 CB 1.194 10 residues pruned to eliminate duplicates Z: 14 11.583 1.751 0.482 0.840 0.923 0.846 CB 1.001 14 residues pruned to eliminate duplicates Z: 11 13.585 1.895 0.487 0.858 1.000 0.800 CB 1.123 12 residues pruned to eliminate duplicates Z: 13 14.639 1.772 0.616 0.884 1.000 0.917 CB 1.066 13 residues pruned to eliminate duplicates Z: 13 14.357 1.846 0.610 0.813 0.917 0.667 CB 1.159 13 residues pruned to eliminate duplicates Z: 13 16.147 1.856 0.553 0.834 1.000 0.833 CB 1.212 13 residues pruned to eliminate duplicates Z: 13 15.085 1.741 0.688 0.860 1.000 0.917 CB 1.090 13 residues pruned to eliminate duplicates Z: 10 9.241 1.910 0.762 0.505 0.778 0.556 CB 1.171 9 residues pruned to eliminate duplicates Z: 6 3.995 1.620 0.623 0.349 1.000 0.600 CB 0.801 5 residues pruned to eliminate duplicates Z: 7 2.102 1.407 0.756 0.460 0.667 0.500 N 0.543 7 residues pruned to eliminate duplicates Z: 8 5.900 1.747 0.566 0.403 0.714 0.429 N 1.264 6 residues pruned to eliminate duplicates Z: 6 10.391 2.048 0.244 0.882 1.000 1.000 CB 1.319 6 residues pruned to eliminate duplicates Z: 6 14.245 2.027 0.782 0.885 1.000 0.600 CB 1.274 6 residues pruned to eliminate duplicates Z: 8 10.754 1.915 0.393 0.861 1.000 0.714 CB 1.120 8 residues pruned to eliminate duplicates Z: 8 10.700 1.934 0.154 0.867 1.000 0.857 CB 1.326 8 residues pruned to eliminate duplicates Z: 8 11.779 1.927 0.437 0.831 1.000 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 13 16.940 2.000 0.605 0.844 1.000 0.833 CB 1.133 13 residues pruned to eliminate duplicates Z: 14 15.950 2.025 0.654 0.801 0.846 0.769 CB 1.200 14 residues pruned to eliminate duplicates Z: 13 17.538 2.051 0.591 0.802 1.000 0.833 CA 1.192 13 residues pruned to eliminate duplicates Z: 11 17.936 2.195 0.384 0.881 1.000 0.800 CB 1.352 11 residues pruned to eliminate duplicates Z: 13 16.884 2.083 0.535 0.810 0.917 0.750 CB 1.268 14 residues pruned to eliminate duplicates Z: 13 19.162 2.033 0.853 0.882 1.000 0.833 CB 1.063 14 residues pruned to eliminate duplicates Z: 14 19.449 2.008 0.747 0.861 0.923 0.769 CB 1.224 16 residues pruned to eliminate duplicates Z: 14 22.476 1.986 1.077 0.885 0.923 0.538 CB 1.182 13 residues pruned to eliminate duplicates Z: 12 22.578 1.967 1.115 0.920 1.000 0.636 CA 1.153 12 residues pruned to eliminate duplicates Z: 13 15.972 2.000 0.918 0.827 0.833 0.500 CB 1.087 13 residues pruned to eliminate duplicates Z: 13 20.205 2.030 0.997 0.837 1.000 0.583 CB 1.076 13 residues pruned to eliminate duplicates Z: 12 24.035 2.100 1.225 0.907 1.000 0.545 CB 1.102 12 residues pruned to eliminate duplicates Z: 13 24.515 2.028 1.220 0.921 1.000 0.500 CB 1.105 13 residues pruned to eliminate duplicates Z: 14 9.745 1.729 0.253 0.730 0.923 0.615 CB 1.098 14 residues pruned to eliminate duplicates Z: 16 8.363 1.760 0.348 0.448 0.867 0.333 CB 1.108 16 residues pruned to eliminate duplicates Z: 16 7.108 1.772 0.320 0.435 0.800 0.400 CB 1.049 23 residues pruned to eliminate duplicates Z: 12 8.693 2.007 0.256 0.468 0.818 0.273 CB 1.313 12 residues pruned to eliminate duplicates Z: 17 6.137 1.750 0.426 0.481 0.812 0.500 CB 0.772 17 residues pruned to eliminate duplicates Z: 14 11.041 1.942 0.405 0.738 0.923 0.538 CB 0.982 14 residues pruned to eliminate duplicates Z: 11 9.514 1.884 0.644 0.816 0.800 0.400 CB 0.922 11 residues pruned to eliminate duplicates Z: 16 8.393 1.842 0.327 0.713 0.933 0.533 CB 0.783 16 residues pruned to eliminate duplicates Z: 20 12.109 1.813 0.187 0.660 0.895 0.737 CB 1.244 21 residues pruned to eliminate duplicates Z: 6 10.338 1.761 0.555 0.684 1.000 0.800 CA 1.426 4 residues pruned to eliminate duplicates Z: 12 10.772 1.831 0.386 0.774 0.818 0.364 CB 1.228 12 residues pruned to eliminate duplicates Z: 13 15.571 1.962 0.437 0.635 1.000 0.583 CB 1.405 13 residues pruned to eliminate duplicates Z: 12 14.030 1.934 0.547 0.749 0.909 0.636 CA 1.246 12 residues pruned to eliminate duplicates Z: 23 12.755 1.861 0.629 0.521 0.864 0.500 CB 1.017 31 residues pruned to eliminate duplicates Z: 12 23.395 2.100 0.620 0.860 1.000 0.727 CA 1.525 13 residues pruned to eliminate duplicates Z: 10 19.198 2.161 0.441 0.865 1.000 0.778 CA 1.505 10 residues pruned to eliminate duplicates Z: 10 15.620 2.180 0.362 0.736 0.889 0.778 CB 1.596 10 residues pruned to eliminate duplicates Z: 11 20.207 2.152 0.494 0.846 1.000 0.800 CB 1.477 11 residues pruned to eliminate duplicates Z: 11 19.289 2.093 0.568 0.820 1.000 0.800 CB 1.409 11 residues pruned to eliminate duplicates Z: 11 21.398 2.135 0.655 0.826 1.000 0.800 CA 1.444 11 residues pruned to eliminate duplicates Z: 8 7.193 1.731 0.566 0.868 0.857 0.857 CB 0.855 8 residues pruned to eliminate duplicates Z: 9 8.400 1.577 0.548 0.835 1.000 0.625 CB 0.911 9 residues pruned to eliminate duplicates Z: 8 10.542 1.709 0.428 0.836 1.000 0.714 CB 1.223 8 residues pruned to eliminate duplicates Z: 7 8.189 1.800 0.398 0.826 1.000 0.833 CB 1.002 7 residues pruned to eliminate duplicates Z: 7 5.224 1.685 0.431 0.792 0.833 0.500 CA 0.822 7 residues pruned to eliminate duplicates Z: 9 7.973 1.627 0.363 0.768 1.000 0.750 CB 1.002 9 residues pruned to eliminate duplicates Z: 7 10.787 1.818 0.738 0.783 1.000 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 9 7.669 1.700 0.726 0.737 0.875 0.625 CB 0.854 7 residues pruned to eliminate duplicates Z: 7 8.559 1.823 0.615 0.826 0.833 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 11 8.052 1.606 0.970 0.718 0.900 0.500 CB 0.734 11 residues pruned to eliminate duplicates Z: 11 4.865 1.556 0.484 0.456 0.800 0.400 CB 0.871 10 residues pruned to eliminate duplicates Z: 9 6.053 1.624 0.607 0.734 0.750 0.500 CB 0.886 9 residues pruned to eliminate duplicates Z: 12 4.982 1.666 0.209 0.287 0.818 0.545 CB 1.158 12 residues pruned to eliminate duplicates Z: 7 4.286 1.395 0.512 0.325 1.000 0.667 CA 1.005 7 residues pruned to eliminate duplicates Z: 9 9.627 1.987 0.323 0.603 0.875 0.625 CB 1.341 16 residues pruned to eliminate duplicates Z: 7 6.958 1.790 0.629 0.749 0.667 0.333 CA 1.171 7 residues pruned to eliminate duplicates Z: 8 11.410 1.906 0.450 0.684 1.000 0.429 CB 1.318 8 residues pruned to eliminate duplicates Z: 7 10.005 1.944 0.226 0.817 1.000 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 8 10.134 1.876 0.345 0.695 1.000 0.429 CB 1.271 8 residues pruned to eliminate duplicates Z: 8 7.978 1.815 0.114 0.669 1.000 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 9 9.117 1.773 0.332 0.761 1.000 0.625 CB 1.083 9 residues pruned to eliminate duplicates Z: 10 7.796 1.705 0.343 0.697 0.889 0.333 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 7.043 1.935 0.700 0.333 1.000 0.600 CB 1.149 9 residues pruned to eliminate duplicates Z: 16 21.606 1.998 0.447 0.913 1.000 0.933 CB 1.366 16 residues pruned to eliminate duplicates Z: 16 24.621 2.176 0.528 0.920 1.000 0.867 CA 1.347 16 residues pruned to eliminate duplicates Z: 14 32.065 2.249 0.832 0.883 1.000 0.692 CB 1.562 13 residues pruned to eliminate duplicates Z: 19 25.223 2.015 0.708 0.860 0.944 0.722 CB 1.344 19 residues pruned to eliminate duplicates Z: 13 28.542 2.254 0.723 0.930 1.000 1.000 CA 1.484 13 residues pruned to eliminate duplicates Z: 14 26.949 2.162 1.048 0.769 0.923 0.769 CB 1.441 14 residues pruned to eliminate duplicates Z: 18 27.124 2.079 0.690 0.918 1.000 0.882 CB 1.320 18 residues pruned to eliminate duplicates Z: 17 19.880 2.024 0.785 0.655 0.938 0.562 CB 1.270 17 residues pruned to eliminate duplicates Z: 14 37.719 2.230 1.263 0.890 0.923 0.615 CB 1.616 14 residues pruned to eliminate duplicates Z: 14 36.412 2.176 1.050 0.906 1.000 0.462 CA 1.610 19 residues pruned to eliminate duplicates Z: 14 30.607 2.228 0.961 0.901 1.000 0.769 CB 1.387 14 residues pruned to eliminate duplicates Z: 17 30.724 2.125 0.947 0.918 0.938 0.688 CB 1.396 13 residues pruned to eliminate duplicates Z: 17 34.153 2.107 1.117 0.919 0.938 0.500 CB 1.439 17 residues pruned to eliminate duplicates Z: 17 31.632 2.089 1.067 0.921 0.938 0.500 CB 1.375 17 residues pruned to eliminate duplicates Z: 7 5.141 1.696 0.358 0.453 0.833 0.500 CA 1.147 7 residues pruned to eliminate duplicates Z: 16 23.530 2.021 0.930 0.685 1.000 0.533 CB 1.314 16 residues pruned to eliminate duplicates Z: 19 9.345 1.730 0.606 0.234 0.833 0.500 CB 1.297 12 residues pruned to eliminate duplicates Z: 6 5.494 1.697 0.156 0.429 1.000 0.600 CA 1.349 5 residues pruned to eliminate duplicates Z: 6 2.973 1.463 0.479 0.261 0.800 0.600 CA 1.009 6 residues pruned to eliminate duplicates Z: 12 6.539 1.734 0.222 0.295 0.818 0.455 CA 1.431 12 residues pruned to eliminate duplicates Z: 8 4.375 1.703 0.201 0.347 0.714 0.429 CA 1.336 8 residues pruned to eliminate duplicates Z: 12 7.524 1.673 0.229 0.430 0.909 0.545 CB 1.305 12 residues pruned to eliminate duplicates Z: 17 11.040 1.863 0.452 0.362 0.875 0.562 CB 1.351 21 residues pruned to eliminate duplicates Z: 6 2.757 1.353 0.747 0.241 0.600 0.200 CA 1.173 6 residues pruned to eliminate duplicates Z: 8 6.120 1.959 0.253 0.346 0.857 0.571 CB 1.300 8 residues pruned to eliminate duplicates Z: 7 4.500 1.631 0.396 0.361 0.833 0.500 N 1.124 7 residues pruned to eliminate duplicates Z: 13 5.582 1.753 0.313 0.222 0.833 0.500 CB 1.164 13 residues pruned to eliminate duplicates Z: 25 7.468 1.643 0.416 0.217 0.833 0.500 CB 1.096 25 residues pruned to eliminate duplicates Z: 9 6.008 1.978 0.310 0.207 0.875 0.500 CB 1.325 8 residues pruned to eliminate duplicates 320 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 14 D: 9 E: 10 F: 6 G: 7 H: 6 I: 7 J: 19 K: 8 L: 18 M: 22 N: 13 O: 11 P: 8 Q: 14 R: 12 S: 11 T: 14 U: 11 V: 9 W: 6 X: 18 Y: 14 Z: 19 Z: 6 Z: 13 CC for partial structure against native data = 25.08 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.419, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.482, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.549, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.551, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3211 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 616 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 16.642 1.885 0.738 0.847 0.846 0.769 CA 1.236 B: 8 25.057 2.361 0.826 0.881 1.000 1.000 CA 1.591 C: 15 17.928 1.896 0.698 0.778 0.929 0.643 CA 1.255 14 residues pruned to eliminate duplicates D: 9 7.871 1.935 0.305 0.461 1.000 0.750 CB 1.147 E: 27 7.847 1.752 0.314 0.271 0.769 0.269 CB 1.127 F: 18 25.860 2.057 0.529 0.935 1.000 1.000 CA 1.390 8 residues pruned to eliminate duplicates G: 16 23.977 2.032 0.715 0.846 1.000 0.867 CA 1.320 H: 13 25.458 2.203 0.532 0.911 1.000 0.833 CB 1.544 13 residues pruned to eliminate duplicates I: 15 31.336 2.137 0.830 0.925 1.000 0.714 CA 1.503 16 residues pruned to eliminate duplicates J: 8 8.802 1.804 0.266 0.881 0.857 0.857 CB 1.231 K: 9 13.170 2.059 0.329 0.804 0.875 0.750 CA 1.491 L: 11 4.620 1.836 0.028 0.337 0.800 0.500 CB 1.156 M: 8 7.528 2.013 0.366 0.482 0.857 0.429 CB 1.229 9 residues pruned to eliminate duplicates N: 18 28.436 1.986 0.684 0.900 1.000 0.706 CA 1.474 18 residues pruned to eliminate duplicates O: 10 12.959 1.968 0.311 0.861 1.000 0.889 CB 1.230 P: 8 9.570 1.991 0.660 0.515 0.714 0.571 CB 1.509 Q: 11 13.750 1.909 0.546 0.755 0.900 0.700 CB 1.305 R: 10 11.783 1.880 0.254 0.878 1.000 1.000 CB 1.209 10 residues pruned to eliminate duplicates S: 6 4.336 1.824 -0.014 0.800 0.800 0.800 CB 1.037 6 residues pruned to eliminate duplicates T: 18 28.231 2.070 0.730 0.907 0.882 0.588 CB 1.540 18 residues pruned to eliminate duplicates U: 14 19.793 1.881 1.023 0.787 0.846 0.538 CA 1.324 14 residues pruned to eliminate duplicates V: 10 17.858 1.943 0.668 0.895 1.000 0.778 CA 1.317 10 residues pruned to eliminate duplicates W: 9 9.351 1.932 0.250 0.611 0.875 0.625 CB 1.407 8 residues pruned to eliminate duplicates X: 8 7.728 1.703 -0.045 0.835 1.000 0.857 N 1.346 Y: 16 25.009 2.015 0.610 0.923 1.000 0.933 CA 1.399 16 residues pruned to eliminate duplicates Z: 8 5.831 1.861 0.365 0.395 1.000 0.429 CB 0.969 Z: 11 5.560 1.848 0.059 0.413 0.900 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 16 30.114 2.103 0.695 0.930 1.000 0.933 CA 1.525 16 residues pruned to eliminate duplicates Z: 15 9.480 1.966 0.287 0.342 0.857 0.571 CB 1.388 Z: 13 20.298 2.026 0.692 0.834 1.000 0.667 CB 1.281 13 residues pruned to eliminate duplicates Z: 7 6.934 2.132 0.290 0.544 0.667 0.500 CB 1.479 7 residues pruned to eliminate duplicates Z: 8 9.278 2.020 0.474 0.508 1.000 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 10.580 2.046 0.325 0.836 1.000 1.000 CB 1.307 Z: 17 28.214 1.936 0.914 0.872 1.000 0.750 CA 1.387 16 residues pruned to eliminate duplicates Z: 9 12.483 1.966 0.666 0.754 0.750 0.500 CA 1.432 9 residues pruned to eliminate duplicates Z: 15 22.572 2.099 0.402 0.915 1.000 1.000 CA 1.448 15 residues pruned to eliminate duplicates Z: 6 6.693 1.803 0.016 0.853 1.000 0.600 CB 1.208 6 residues pruned to eliminate duplicates Z: 13 8.426 1.702 0.202 0.456 1.000 0.667 CB 1.244 Z: 16 27.750 2.046 0.789 0.869 1.000 0.733 CA 1.431 16 residues pruned to eliminate duplicates Z: 8 6.202 1.648 -0.021 0.811 1.000 0.714 CA 1.109 8 residues pruned to eliminate duplicates Z: 13 21.377 2.059 1.165 0.901 0.917 0.500 CB 1.078 Z: 14 10.502 1.682 0.385 0.797 1.000 0.769 CB 0.964 11 residues pruned to eliminate duplicates Z: 12 12.731 1.782 0.322 0.776 1.000 0.818 CA 1.278 11 residues pruned to eliminate duplicates Z: 10 17.513 1.891 0.576 0.892 1.000 0.667 CB 1.406 10 residues pruned to eliminate duplicates Z: 10 19.367 2.170 0.616 0.880 0.889 0.333 CB 1.500 10 residues pruned to eliminate duplicates Z: 14 20.763 1.901 1.050 0.844 0.923 0.769 CA 1.191 16 residues pruned to eliminate duplicates Z: 7 4.962 1.608 0.460 0.348 0.833 0.167 N 1.220 Z: 8 16.402 1.827 0.666 0.883 1.000 1.000 CB 1.473 Z: 9 5.288 1.719 0.114 0.351 0.875 0.625 CA 1.311 Z: 15 23.145 2.129 0.487 0.902 1.000 0.929 CA 1.394 15 residues pruned to eliminate duplicates Z: 13 22.536 2.085 0.885 0.812 0.917 0.500 CB 1.376 13 residues pruned to eliminate duplicates Z: 8 15.107 1.795 0.659 0.897 1.000 1.000 CB 1.373 8 residues pruned to eliminate duplicates Z: 7 8.610 1.759 0.562 0.547 1.000 0.500 CB 1.222 Z: 8 10.318 1.861 0.463 0.846 0.857 0.714 CB 1.242 Z: 6 6.189 1.971 0.309 0.833 1.000 0.800 CB 0.805 Z: 15 26.648 2.097 0.690 0.894 1.000 0.786 CA 1.441 15 residues pruned to eliminate duplicates Z: 7 6.555 1.970 0.247 0.381 0.833 0.333 CB 1.483 24 residues pruned to eliminate duplicates Z: 7 9.314 2.027 0.047 0.891 1.000 1.000 CB 1.288 6 residues pruned to eliminate duplicates Z: 15 15.295 2.037 0.273 0.869 0.857 0.857 CA 1.344 15 residues pruned to eliminate duplicates Z: 15 25.207 1.988 0.914 0.886 0.929 0.857 CA 1.375 15 residues pruned to eliminate duplicates Z: 11 6.046 1.864 0.341 0.337 0.700 0.600 CB 1.306 Z: 14 13.736 1.980 0.418 0.819 0.923 0.692 CB 1.115 14 residues pruned to eliminate duplicates Z: 13 13.899 1.937 0.717 0.728 0.833 0.417 CB 1.180 12 residues pruned to eliminate duplicates Z: 7 9.497 2.126 0.314 0.600 0.833 0.500 CB 1.514 7 residues pruned to eliminate duplicates Z: 15 26.086 2.014 0.896 0.877 0.929 0.643 CA 1.427 15 residues pruned to eliminate duplicates Z: 19 4.067 1.744 0.156 0.255 0.611 0.389 CB 1.031 19 residues pruned to eliminate duplicates Z: 11 16.635 2.100 0.380 0.892 1.000 0.900 CB 1.304 11 residues pruned to eliminate duplicates Z: 18 12.168 1.800 0.438 0.502 0.882 0.588 CB 1.290 8 residues pruned to eliminate duplicates Z: 7 10.626 1.873 0.703 0.883 1.000 0.833 CB 0.984 7 residues pruned to eliminate duplicates Z: 11 6.943 1.836 0.212 0.523 0.900 0.800 CB 1.072 11 residues pruned to eliminate duplicates Z: 14 12.495 1.953 0.372 0.865 0.923 0.846 CB 1.026 13 residues pruned to eliminate duplicates Z: 14 20.008 1.992 0.863 0.855 0.923 0.615 CB 1.195 14 residues pruned to eliminate duplicates Z: 8 12.184 1.613 0.510 0.882 1.000 0.857 CB 1.369 8 residues pruned to eliminate duplicates Z: 6 9.561 1.902 0.345 0.845 1.000 1.000 CB 1.243 6 residues pruned to eliminate duplicates Z: 15 17.773 2.051 0.343 0.849 0.929 0.857 CA 1.376 15 residues pruned to eliminate duplicates Z: 11 7.997 1.670 0.636 0.430 0.900 0.500 CB 1.105 9 residues pruned to eliminate duplicates Z: 9 17.447 2.152 0.616 0.876 1.000 1.000 CA 1.290 9 residues pruned to eliminate duplicates Z: 9 12.870 2.080 0.484 0.904 1.000 0.750 CB 1.050 9 residues pruned to eliminate duplicates Z: 14 29.752 2.124 0.875 0.884 1.000 0.385 CA 1.497 14 residues pruned to eliminate duplicates Z: 11 17.774 1.980 0.539 0.851 1.000 0.900 CB 1.365 13 residues pruned to eliminate duplicates Z: 11 8.828 1.599 0.621 0.541 0.900 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 10 11.612 1.674 0.404 0.867 1.000 0.889 CB 1.204 Z: 9 8.714 1.757 0.228 0.832 0.875 0.625 CB 1.225 9 residues pruned to eliminate duplicates Z: 8 6.807 1.751 0.405 0.521 0.857 0.857 CB 1.195 Z: 11 7.120 1.638 0.275 0.430 1.000 0.700 CB 1.159 11 residues pruned to eliminate duplicates Z: 8 7.449 1.754 0.335 0.655 1.000 0.857 CB 1.041 8 residues pruned to eliminate duplicates Z: 11 12.451 1.913 0.681 0.823 1.000 0.400 CB 0.925 8 residues pruned to eliminate duplicates Z: 10 14.273 2.052 0.354 0.891 1.000 1.000 CB 1.231 10 residues pruned to eliminate duplicates Z: 10 17.910 1.982 0.740 0.750 1.000 0.889 CA 1.385 12 residues pruned to eliminate duplicates Z: 6 5.224 1.734 0.465 0.574 0.800 0.800 N 1.070 Z: 15 17.262 1.869 0.537 0.861 1.000 0.929 CA 1.180 15 residues pruned to eliminate duplicates Z: 11 12.119 2.010 0.439 0.402 0.900 0.800 CB 1.633 16 residues pruned to eliminate duplicates Z: 8 10.400 1.966 0.599 0.858 0.857 0.857 CB 1.075 7 residues pruned to eliminate duplicates Z: 7 2.178 1.455 0.279 0.245 0.833 0.500 CA 0.770 Z: 12 14.016 1.856 0.772 0.769 0.909 0.727 CB 1.113 11 residues pruned to eliminate duplicates Z: 9 7.177 1.930 0.112 0.504 0.875 0.625 CB 1.346 9 residues pruned to eliminate duplicates Z: 16 27.878 2.005 0.831 0.916 1.000 0.800 CA 1.385 16 residues pruned to eliminate duplicates Z: 8 11.099 1.841 0.096 0.870 1.000 0.857 CB 1.518 8 residues pruned to eliminate duplicates Z: 16 9.531 1.853 0.238 0.408 0.867 0.467 CB 1.362 21 residues pruned to eliminate duplicates Z: 9 10.904 1.886 0.189 0.887 1.000 1.000 CB 1.239 8 residues pruned to eliminate duplicates Z: 19 5.353 1.587 0.295 0.193 0.722 0.278 CA 1.227 12 residues pruned to eliminate duplicates Z: 7 8.998 2.050 0.058 0.841 1.000 0.833 CB 1.263 7 residues pruned to eliminate duplicates Z: 9 17.562 2.078 0.652 0.844 1.000 0.750 CA 1.346 8 residues pruned to eliminate duplicates Z: 11 22.882 2.025 0.834 0.869 1.000 0.800 CA 1.424 11 residues pruned to eliminate duplicates Z: 9 7.119 1.977 0.356 0.362 0.875 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 10 5.611 1.753 0.652 0.440 0.667 0.444 CB 1.031 Z: 9 4.138 1.637 0.190 0.330 0.750 0.375 CB 1.206 10 residues pruned to eliminate duplicates Z: 13 15.857 2.018 0.681 0.878 0.917 0.833 CB 1.068 13 residues pruned to eliminate duplicates Z: 6 7.058 1.701 0.917 0.490 1.000 0.800 CB 0.978 Z: 10 11.608 1.736 0.597 0.722 0.889 0.333 CB 1.284 10 residues pruned to eliminate duplicates Z: 7 3.230 1.599 0.270 0.474 0.833 0.667 CB 0.800 7 residues pruned to eliminate duplicates Z: 6 5.889 2.014 0.275 0.803 0.600 0.600 CB 1.312 6 residues pruned to eliminate duplicates Z: 6 6.926 1.679 0.503 0.618 0.800 0.800 CB 1.372 6 residues pruned to eliminate duplicates Z: 18 9.792 1.955 0.195 0.388 0.882 0.706 CB 1.298 27 residues pruned to eliminate duplicates Z: 7 8.592 1.830 0.030 0.646 1.000 0.833 CB 1.624 Z: 11 3.817 1.590 0.178 0.316 0.800 0.500 CB 0.987 11 residues pruned to eliminate duplicates Z: 8 7.254 1.852 -0.029 0.664 1.000 0.714 CB 1.311 Z: 18 32.443 2.010 0.932 0.938 1.000 0.588 CB 1.409 17 residues pruned to eliminate duplicates Z: 10 4.785 1.630 0.507 0.412 0.778 0.333 CB 0.916 Z: 6 6.499 1.744 0.395 0.432 1.000 0.800 CB 1.281 6 residues pruned to eliminate duplicates Z: 11 9.012 1.931 0.420 0.412 0.800 0.600 CA 1.425 7 residues pruned to eliminate duplicates Z: 8 8.592 1.956 0.360 0.444 1.000 1.000 CB 1.293 8 residues pruned to eliminate duplicates Z: 8 10.763 1.745 0.713 0.878 1.000 0.571 CB 0.987 7 residues pruned to eliminate duplicates Z: 9 11.534 1.812 0.412 0.845 1.000 0.750 CB 1.185 9 residues pruned to eliminate duplicates Z: 6 10.186 1.834 0.425 0.756 1.000 1.000 N 1.388 Z: 9 13.538 2.028 0.539 0.786 0.875 0.625 CA 1.362 9 residues pruned to eliminate duplicates Z: 8 6.759 1.556 0.521 0.449 1.000 0.571 N 1.137 Z: 8 8.101 1.736 0.546 0.417 0.857 0.571 CB 1.451 8 residues pruned to eliminate duplicates Z: 9 14.180 2.057 0.485 0.852 0.875 0.875 CB 1.387 9 residues pruned to eliminate duplicates 6 1.591 1.934 0.949 0.868 1.000 1.000 CB 0.138 ? Z: 6 3.510 1.272 0.713 0.785 1.000 0.800 N 0.561 Z: 7 10.281 1.922 0.120 0.798 1.000 1.000 CB 1.503 Z: 13 8.490 1.694 0.523 0.475 0.750 0.667 CB 1.298 11 residues pruned to eliminate duplicates Z: 13 18.037 2.047 0.881 0.848 0.917 0.750 CB 1.094 13 residues pruned to eliminate duplicates Z: 13 22.713 2.067 0.582 0.839 1.000 0.583 CB 1.498 13 residues pruned to eliminate duplicates Z: 15 8.841 1.715 0.420 0.351 0.929 0.643 CB 1.227 11 residues pruned to eliminate duplicates Z: 12 8.946 1.957 0.001 0.865 1.000 0.818 CB 1.009 12 residues pruned to eliminate duplicates Z: 8 7.415 1.655 0.172 0.769 1.000 0.857 CA 1.139 8 residues pruned to eliminate duplicates Z: 7 3.272 1.458 0.321 0.451 0.667 0.333 CB 1.094 Z: 13 9.380 1.721 0.382 0.388 0.917 0.583 CB 1.399 13 residues pruned to eliminate duplicates Z: 14 8.592 1.688 0.550 0.466 1.000 0.615 CB 0.943 8 residues pruned to eliminate duplicates Z: 14 10.153 1.883 0.385 0.437 0.846 0.462 CB 1.362 18 residues pruned to eliminate duplicates Z: 19 12.591 1.768 0.493 0.456 0.944 0.722 CB 1.246 19 residues pruned to eliminate duplicates Z: 6 2.152 1.444 -0.101 0.342 0.800 0.600 O 1.100 Z: 16 12.722 1.645 0.697 0.673 0.933 0.533 CB 1.075 16 residues pruned to eliminate duplicates 6 1.780 1.289 0.466 0.373 0.800 0.600 CB 0.603 ? Z: 10 4.977 1.712 0.309 0.254 1.000 0.667 CB 0.981 10 residues pruned to eliminate duplicates Z: 10 4.434 1.588 0.426 0.368 0.667 0.444 CB 1.128 6 residues pruned to eliminate duplicates Z: 6 5.290 1.360 0.891 0.709 0.800 0.800 CB 0.951 Z: 12 5.788 1.624 0.335 0.390 0.818 0.545 CB 1.105 8 residues pruned to eliminate duplicates Z: 7 6.259 1.598 0.343 0.571 0.833 0.667 CA 1.334 6 residues pruned to eliminate duplicates Z: 12 9.040 1.667 0.205 0.475 1.000 0.636 CA 1.391 12 residues pruned to eliminate duplicates Z: 11 5.768 1.799 0.521 0.262 0.800 0.300 CB 1.094 11 residues pruned to eliminate duplicates Z: 8 12.767 1.926 0.435 0.823 1.000 0.857 CA 1.320 8 residues pruned to eliminate duplicates Z: 12 6.086 1.549 0.328 0.337 0.909 0.545 O 1.172 12 residues pruned to eliminate duplicates Z: 7 2.363 1.514 0.047 0.365 0.667 0.500 CB 1.056 Z: 9 8.675 1.983 0.550 0.418 0.875 0.625 CA 1.242 9 residues pruned to eliminate duplicates Z: 13 7.191 1.487 0.639 0.509 0.833 0.583 CB 1.013 13 residues pruned to eliminate duplicates Z: 7 7.899 1.925 0.604 0.416 0.833 0.833 CB 1.369 Z: 13 6.339 1.695 0.314 0.408 0.833 0.500 CB 1.086 13 residues pruned to eliminate duplicates Z: 18 6.804 1.716 0.560 0.322 0.706 0.294 CB 1.063 18 residues pruned to eliminate duplicates Z: 14 6.813 1.811 0.386 0.356 0.769 0.308 CB 1.143 14 residues pruned to eliminate duplicates Z: 11 8.946 1.811 0.742 0.827 0.800 0.600 CB 0.844 11 residues pruned to eliminate duplicates Z: 11 10.369 1.906 0.590 0.535 0.900 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 7 8.654 1.809 0.364 0.788 0.833 0.833 CA 1.334 7 residues pruned to eliminate duplicates Z: 6 3.300 1.475 0.413 0.586 0.600 0.400 C 1.086 6 residues pruned to eliminate duplicates Z: 18 7.974 1.733 0.470 0.362 0.765 0.471 CB 1.151 16 residues pruned to eliminate duplicates Z: 17 8.788 1.649 0.435 0.560 0.812 0.562 CB 1.078 10 residues pruned to eliminate duplicates Z: 12 16.101 2.088 0.258 0.864 1.000 0.727 CA 1.355 12 residues pruned to eliminate duplicates Z: 9 12.040 2.091 0.525 0.846 1.000 0.750 CB 0.992 9 residues pruned to eliminate duplicates Z: 8 6.964 1.641 0.285 0.674 1.000 0.286 CA 1.063 8 residues pruned to eliminate duplicates Z: 7 3.294 1.478 0.389 0.427 1.000 0.500 CB 0.706 Z: 6 10.503 1.752 0.568 0.835 1.000 0.800 CB 1.280 6 residues pruned to eliminate duplicates Z: 7 3.424 1.451 0.402 0.313 0.833 0.333 CA 1.013 7 1.474 1.373 -0.002 0.447 0.500 0.333 O 0.927 ? Z: 13 6.199 1.756 0.285 0.347 0.750 0.583 CB 1.249 12 residues pruned to eliminate duplicates Z: 7 2.654 1.544 0.555 0.385 0.667 0.500 CB 0.765 Z: 14 22.317 1.985 0.691 0.898 1.000 0.846 CA 1.320 14 residues pruned to eliminate duplicates Z: 6 5.530 1.338 1.061 0.549 1.000 0.800 C 0.855 Z: 16 33.936 2.133 0.987 0.936 1.000 0.733 CB 1.440 17 residues pruned to eliminate duplicates Z: 6 4.123 1.796 -0.016 0.383 1.000 0.600 N 1.182 Z: 7 7.948 1.795 0.502 0.801 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates 6 1.614 1.401 -0.077 0.541 0.800 0.800 CB 0.670 ? Z: 8 8.717 1.785 0.591 0.496 0.857 0.857 CA 1.358 7 residues pruned to eliminate duplicates Z: 7 2.788 1.444 0.508 0.270 0.667 0.667 CB 1.018 Z: 11 10.009 1.881 0.569 0.801 1.000 0.800 CB 0.825 11 residues pruned to eliminate duplicates Z: 8 2.247 1.359 0.621 0.205 0.571 0.429 CB 0.957 Z: 12 13.141 1.832 0.684 0.799 0.727 0.545 CB 1.359 12 residues pruned to eliminate duplicates Z: 10 5.740 1.690 0.258 0.581 0.778 0.444 CB 1.071 10 residues pruned to eliminate duplicates Z: 11 2.356 1.490 0.291 0.206 0.700 0.500 CB 0.785 Z: 9 6.606 1.666 0.243 0.606 0.875 0.750 CB 1.165 9 residues pruned to eliminate duplicates Z: 6 3.584 1.475 0.706 0.421 0.800 0.400 CA 0.864 Z: 10 8.931 2.086 -0.191 0.884 1.000 0.889 CB 1.274 10 residues pruned to eliminate duplicates Z: 11 11.979 1.978 0.504 0.666 0.900 0.400 CB 1.214 11 residues pruned to eliminate duplicates Z: 17 7.041 1.500 0.418 0.350 0.875 0.500 CB 1.113 17 residues pruned to eliminate duplicates Z: 9 15.899 2.040 0.666 0.869 0.875 0.875 CA 1.380 9 residues pruned to eliminate duplicates Z: 14 5.020 1.558 0.228 0.306 0.846 0.385 CB 1.067 13 residues pruned to eliminate duplicates Z: 12 9.431 1.752 0.565 0.397 0.909 0.545 CB 1.272 12 residues pruned to eliminate duplicates Z: 11 8.369 1.770 0.297 0.328 1.000 0.700 N 1.393 11 residues pruned to eliminate duplicates Z: 8 9.964 2.136 0.476 0.494 0.857 0.714 CB 1.401 7 residues pruned to eliminate duplicates Z: 6 2.569 1.386 0.532 0.461 0.800 0.400 N 0.704 Z: 6 2.294 1.474 0.261 0.229 0.800 0.600 CB 0.947 5 residues pruned to eliminate duplicates Z: 18 38.780 2.078 1.123 0.941 1.000 0.882 CB 1.479 17 residues pruned to eliminate duplicates Z: 7 2.143 1.350 -0.083 0.326 0.833 0.333 O 1.025 Z: 9 3.807 1.803 0.464 0.375 0.500 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 6 2.022 1.086 0.367 0.466 0.800 0.600 CB 0.788 Z: 9 20.159 2.156 0.631 0.882 1.000 1.000 CA 1.466 9 residues pruned to eliminate duplicates Z: 6 2.956 1.384 0.730 0.292 0.800 0.600 CB 0.872 Z: 10 6.772 1.698 0.476 0.625 0.778 0.556 CB 1.029 8 residues pruned to eliminate duplicates Z: 7 2.864 1.758 -0.317 0.412 1.000 0.333 CB 1.068 3 residues pruned to eliminate duplicates Z: 7 8.629 1.822 0.497 0.661 0.833 0.833 CA 1.334 8 residues pruned to eliminate duplicates Z: 11 4.545 1.679 0.077 0.303 1.000 0.700 CB 0.990 Z: 7 3.844 1.066 0.836 0.674 0.833 0.500 O 0.819 Z: 9 3.684 1.784 0.414 0.498 0.750 0.375 CB 0.690 Z: 8 2.614 1.447 0.112 0.266 0.714 0.286 CB 1.121 7 residues pruned to eliminate duplicates Z: 7 2.557 1.264 0.638 0.261 0.667 0.333 N 0.993 Z: 6 5.059 1.463 0.396 0.605 1.000 0.400 CA 1.002 6 residues pruned to eliminate duplicates 6 1.381 1.403 0.205 0.471 0.600 0.400 CB 0.628 ? Z: 6 2.781 1.410 0.596 0.411 0.800 0.400 CB 0.758 Z: 11 7.931 1.832 0.313 0.357 1.000 0.500 N 1.217 11 residues pruned to eliminate duplicates Z: 13 27.385 2.121 0.709 0.899 1.000 0.750 CB 1.559 13 residues pruned to eliminate duplicates Z: 6 2.695 1.432 0.807 0.384 0.800 0.400 CB 0.658 Z: 9 3.963 1.400 0.308 0.451 0.875 0.500 CB 0.920 Z: 7 6.340 1.284 0.341 0.875 1.000 1.000 N 1.093 7 residues pruned to eliminate duplicates Z: 8 3.921 1.859 -0.013 0.397 0.857 0.429 CB 1.051 Z: 9 25.684 2.127 0.858 0.907 1.000 1.000 CA 1.633 10 residues pruned to eliminate duplicates Z: 7 2.933 1.538 0.078 0.426 0.833 0.667 CB 0.937 Z: 6 4.114 1.664 -0.098 0.600 1.000 0.600 CB 1.115 Z: 7 2.674 1.313 0.522 0.269 0.833 0.333 CA 0.852 Z: 13 21.204 2.012 1.038 0.919 1.000 0.583 CB 1.052 16 residues pruned to eliminate duplicates Z: 6 4.031 1.510 0.209 0.368 1.000 0.400 CB 1.138 Z: 7 5.244 1.766 0.329 0.855 1.000 0.833 CB 0.673 7 residues pruned to eliminate duplicates 6 1.530 1.533 0.369 0.290 0.600 0.200 CB 0.688 ? Z: 9 9.635 1.762 0.566 0.541 0.875 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 6 2.285 1.467 0.465 0.328 0.600 0.400 N 0.957 Z: 7 4.385 1.611 0.080 0.519 0.833 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 7 6.477 1.999 -0.107 0.800 0.833 0.667 CB 1.367 7 residues pruned to eliminate duplicates Z: 9 7.072 1.669 0.378 0.494 0.875 0.625 N 1.251 9 residues pruned to eliminate duplicates Z: 8 3.121 1.635 0.389 0.211 0.571 0.429 CB 1.278 6 1.580 1.441 0.037 0.303 0.800 0.400 CB 0.736 ? Z: 7 3.950 1.484 0.336 0.606 0.833 0.833 CB 0.882 Z: 6 3.251 1.300 0.267 0.471 1.000 0.600 N 0.909 Z: 19 15.540 1.809 0.526 0.619 0.889 0.611 CA 1.333 19 residues pruned to eliminate duplicates Z: 8 5.499 1.654 0.155 0.364 1.000 0.286 CB 1.260 6 residues pruned to eliminate duplicates Z: 17 7.433 1.562 0.306 0.332 0.875 0.375 CB 1.252 14 residues pruned to eliminate duplicates Z: 7 3.457 1.314 0.465 0.346 0.833 0.667 CB 1.039 Z: 8 5.523 1.834 0.108 0.552 1.000 0.857 CB 0.977 8 residues pruned to eliminate duplicates 6 1.083 1.386 0.417 0.100 0.600 0.200 CB 0.685 ? Z: 9 3.595 1.557 0.469 0.349 0.625 0.500 CB 1.047 Z: 15 19.333 1.947 0.415 0.850 1.000 0.643 CB 1.388 15 residues pruned to eliminate duplicates Z: 12 7.181 1.663 0.382 0.456 0.909 0.455 CB 1.084 12 residues pruned to eliminate duplicates Z: 10 13.846 1.810 0.551 0.850 1.000 0.778 N 1.218 10 residues pruned to eliminate duplicates Z: 7 7.200 1.845 0.163 0.709 1.000 1.000 CB 1.132 Z: 8 4.677 1.830 -0.211 0.767 0.714 0.714 CB 1.353 8 residues pruned to eliminate duplicates Z: 8 4.182 1.651 0.196 0.432 0.857 0.429 CB 1.002 8 residues pruned to eliminate duplicates Z: 20 11.727 1.611 0.506 0.395 0.947 0.421 CA 1.308 20 residues pruned to eliminate duplicates Z: 11 6.987 1.982 0.287 0.417 0.800 0.500 CB 1.180 11 residues pruned to eliminate duplicates Z: 8 6.286 1.611 0.591 0.420 0.714 0.429 N 1.411 Z: 6 9.460 1.929 0.388 0.555 1.000 0.800 CA 1.497 6 residues pruned to eliminate duplicates Z: 10 4.277 1.311 0.336 0.445 0.889 0.778 CB 0.969 3 residues pruned to eliminate duplicates Z: 12 31.779 2.182 0.880 0.878 1.000 0.727 CB 1.696 12 residues pruned to eliminate duplicates Z: 7 2.304 1.331 0.046 0.324 0.833 0.500 CA 0.984 Z: 9 2.710 1.413 0.458 0.209 0.625 0.375 CB 1.050 Z: 6 3.906 1.548 0.604 0.605 0.800 0.600 N 0.796 Z: 15 14.586 1.895 0.556 0.665 0.857 0.571 CA 1.324 15 residues pruned to eliminate duplicates Z: 14 3.166 1.444 0.722 0.253 0.769 0.385 CB 0.610 Z: 6 3.490 1.514 0.497 0.427 0.800 0.400 CB 0.929 Z: 6 2.964 1.535 0.741 0.518 0.800 0.600 CB 0.609 Using tripeptides from previous cycle as seeds Z: 10 13.654 1.580 0.905 0.770 0.889 0.444 CB 1.339 9 residues pruned to eliminate duplicates Z: 9 16.199 1.699 0.835 0.863 1.000 0.625 CB 1.347 10 residues pruned to eliminate duplicates Z: 10 9.002 1.589 0.637 0.861 0.889 0.556 CB 0.954 10 residues pruned to eliminate duplicates Z: 10 8.769 1.644 0.857 0.668 0.778 0.444 CB 1.054 10 residues pruned to eliminate duplicates Z: 14 9.821 1.475 0.688 0.629 0.923 0.462 CB 1.050 14 residues pruned to eliminate duplicates Z: 8 14.122 1.811 0.674 0.863 1.000 0.857 CB 1.291 8 residues pruned to eliminate duplicates Z: 6 3.205 1.533 0.445 0.391 1.000 0.600 CA 0.726 7 residues pruned to eliminate duplicates Z: 15 21.586 2.074 0.516 0.869 1.000 0.929 CA 1.340 15 residues pruned to eliminate duplicates Z: 15 24.683 2.100 0.522 0.874 1.000 0.929 CA 1.501 15 residues pruned to eliminate duplicates Z: 10 12.093 1.907 0.792 0.670 0.778 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 15 20.095 2.054 0.499 0.850 0.929 0.857 CB 1.392 15 residues pruned to eliminate duplicates Z: 15 27.084 2.116 0.745 0.851 1.000 0.929 CB 1.451 15 residues pruned to eliminate duplicates Z: 14 27.629 2.177 0.791 0.864 1.000 0.923 CA 1.441 14 residues pruned to eliminate duplicates Z: 15 21.197 2.102 0.444 0.893 0.929 0.857 CA 1.443 15 residues pruned to eliminate duplicates Z: 15 23.608 2.137 0.580 0.874 0.929 0.786 CB 1.465 15 residues pruned to eliminate duplicates Z: 15 28.372 2.106 0.717 0.904 1.000 0.786 CA 1.493 15 residues pruned to eliminate duplicates Z: 10 4.054 1.573 0.607 0.246 0.556 0.444 C 1.289 10 residues pruned to eliminate duplicates Z: 15 24.923 2.085 0.762 0.823 1.000 0.500 CA 1.370 15 residues pruned to eliminate duplicates Z: 17 24.099 1.946 0.869 0.794 1.000 0.562 CA 1.280 17 residues pruned to eliminate duplicates Z: 8 15.573 2.038 0.824 0.807 0.857 0.857 CB 1.413 8 residues pruned to eliminate duplicates Z: 8 10.422 1.919 0.322 0.877 1.000 0.714 CA 1.127 8 residues pruned to eliminate duplicates Z: 10 11.021 1.817 0.501 0.688 0.889 0.778 CB 1.275 8 residues pruned to eliminate duplicates Z: 7 8.707 1.871 0.521 0.873 0.833 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 8 10.785 1.983 0.444 0.816 1.000 0.714 CB 1.082 8 residues pruned to eliminate duplicates Z: 13 7.859 1.815 0.293 0.589 0.833 0.417 CB 1.065 10 residues pruned to eliminate duplicates Z: 8 8.383 1.974 -0.064 0.843 1.000 0.714 CB 1.277 8 residues pruned to eliminate duplicates Z: 18 5.657 1.788 0.191 0.459 0.765 0.588 CB 0.879 18 residues pruned to eliminate duplicates Z: 10 5.874 1.766 0.190 0.545 0.778 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 9 7.841 1.955 0.311 0.686 0.875 0.875 CB 1.042 9 residues pruned to eliminate duplicates Z: 6 3.984 1.625 0.441 0.231 0.800 0.400 N 1.300 6 residues pruned to eliminate duplicates Z: 10 5.839 1.844 0.051 0.528 0.889 0.556 CB 1.098 10 residues pruned to eliminate duplicates Z: 12 6.590 1.766 0.487 0.456 0.818 0.455 CB 0.968 12 residues pruned to eliminate duplicates 6 1.925 1.436 0.378 0.216 0.600 0.600 CB 1.012 ? 6 1.982 1.364 0.111 0.456 1.000 0.800 CB 0.612 ? Z: 6 7.318 1.693 0.269 0.865 1.000 0.600 CB 1.115 Z: 6 9.407 1.672 0.555 0.868 1.000 0.600 CB 1.183 6 residues pruned to eliminate duplicates Z: 6 4.750 1.455 0.879 0.267 1.000 0.600 N 1.014 6 residues pruned to eliminate duplicates Z: 15 4.981 1.678 0.387 0.270 0.643 0.286 CB 1.156 15 residues pruned to eliminate duplicates Z: 14 6.978 1.821 0.221 0.316 0.846 0.308 CB 1.261 14 residues pruned to eliminate duplicates Z: 21 9.474 1.858 0.158 0.335 0.900 0.350 CB 1.310 21 residues pruned to eliminate duplicates Z: 21 10.146 1.901 0.217 0.321 0.850 0.500 CB 1.405 19 residues pruned to eliminate duplicates Z: 9 18.629 2.000 0.825 0.717 1.000 0.625 CA 1.483 9 residues pruned to eliminate duplicates Z: 11 10.151 1.884 0.566 0.704 0.800 0.700 CA 1.129 11 residues pruned to eliminate duplicates Z: 11 12.090 1.966 0.494 0.639 0.800 0.800 N 1.428 11 residues pruned to eliminate duplicates Z: 10 11.801 1.983 0.568 0.801 0.889 0.667 CA 1.094 10 residues pruned to eliminate duplicates Z: 11 12.684 2.028 0.397 0.580 0.900 0.800 CA 1.457 11 residues pruned to eliminate duplicates Z: 10 18.545 2.072 0.707 0.773 0.889 0.667 CB 1.544 10 residues pruned to eliminate duplicates Z: 8 7.386 2.130 0.272 0.452 0.857 0.571 CB 1.263 10 residues pruned to eliminate duplicates Z: 6 5.053 1.629 0.101 0.514 1.000 0.600 CA 1.243 6 residues pruned to eliminate duplicates Z: 20 16.635 1.938 0.465 0.596 0.842 0.474 CB 1.456 25 residues pruned to eliminate duplicates Z: 13 19.224 1.891 0.753 0.742 0.917 0.500 CB 1.470 15 residues pruned to eliminate duplicates Z: 12 19.096 1.917 0.648 0.780 1.000 0.545 CB 1.424 12 residues pruned to eliminate duplicates Z: 19 16.493 1.993 0.370 0.574 0.833 0.389 N 1.592 19 residues pruned to eliminate duplicates Z: 9 18.471 2.014 0.751 0.817 1.000 0.500 CA 1.406 9 residues pruned to eliminate duplicates Z: 20 16.842 1.922 0.405 0.534 0.947 0.526 CB 1.461 19 residues pruned to eliminate duplicates Z: 12 13.159 1.820 0.244 0.861 1.000 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 11 15.045 2.019 0.500 0.732 0.900 0.600 CB 1.417 11 residues pruned to eliminate duplicates Z: 12 15.728 1.972 0.481 0.699 0.909 0.545 CA 1.490 12 residues pruned to eliminate duplicates Z: 18 15.213 1.978 0.479 0.502 0.824 0.588 CB 1.528 17 residues pruned to eliminate duplicates Z: 11 13.291 1.874 0.556 0.644 0.900 0.500 CB 1.400 11 residues pruned to eliminate duplicates Z: 9 7.187 1.806 0.701 0.408 0.875 0.375 N 1.041 9 residues pruned to eliminate duplicates Z: 18 14.593 1.754 0.611 0.421 0.941 0.353 CB 1.446 23 residues pruned to eliminate duplicates Z: 9 9.292 1.744 0.034 0.850 1.000 0.750 CA 1.349 9 residues pruned to eliminate duplicates Z: 10 7.023 1.631 0.799 0.358 0.667 0.444 N 1.395 10 residues pruned to eliminate duplicates Z: 17 12.611 1.832 0.543 0.414 0.938 0.438 CB 1.302 17 residues pruned to eliminate duplicates Z: 17 11.272 1.859 0.600 0.383 0.812 0.500 CB 1.322 17 residues pruned to eliminate duplicates Z: 18 12.189 1.827 0.624 0.382 0.824 0.412 CB 1.372 18 residues pruned to eliminate duplicates Z: 18 10.006 1.817 0.611 0.346 0.824 0.353 CB 1.191 18 residues pruned to eliminate duplicates Z: 19 11.056 1.830 0.530 0.412 0.778 0.389 CB 1.311 19 residues pruned to eliminate duplicates Z: 18 11.903 1.850 0.525 0.435 0.824 0.353 CB 1.329 18 residues pruned to eliminate duplicates Z: 18 12.384 1.812 0.578 0.506 0.824 0.588 CB 1.268 18 residues pruned to eliminate duplicates Z: 12 6.706 1.766 0.279 0.501 0.727 0.545 CB 1.230 12 residues pruned to eliminate duplicates Z: 12 11.230 1.809 0.507 0.473 1.000 0.364 CB 1.277 12 residues pruned to eliminate duplicates Z: 16 10.970 1.867 0.433 0.317 0.933 0.333 CB 1.389 16 residues pruned to eliminate duplicates Z: 18 14.443 1.838 0.682 0.410 0.941 0.353 CB 1.322 19 residues pruned to eliminate duplicates Z: 8 12.694 2.109 0.181 0.844 1.000 0.857 CB 1.433 9 residues pruned to eliminate duplicates Z: 11 17.664 1.995 0.526 0.842 1.000 0.800 CB 1.367 11 residues pruned to eliminate duplicates Z: 10 11.026 2.011 0.712 0.686 0.778 0.778 CB 1.158 10 residues pruned to eliminate duplicates Z: 10 10.963 2.063 0.637 0.616 0.889 0.778 CB 1.090 10 residues pruned to eliminate duplicates Z: 13 16.129 1.937 0.642 0.775 1.000 0.667 CB 1.148 12 residues pruned to eliminate duplicates Z: 12 11.197 1.819 0.413 0.771 0.909 0.818 CB 1.136 12 residues pruned to eliminate duplicates Z: 11 18.032 2.032 0.584 0.824 1.000 0.700 CB 1.338 11 residues pruned to eliminate duplicates Z: 20 13.745 1.711 0.667 0.551 0.947 0.526 CB 1.110 20 residues pruned to eliminate duplicates Z: 12 20.534 1.950 0.729 0.872 1.000 0.909 CB 1.339 12 residues pruned to eliminate duplicates Z: 15 15.453 1.723 0.691 0.782 0.929 0.786 CB 1.190 14 residues pruned to eliminate duplicates Z: 14 15.247 1.760 0.645 0.744 0.923 0.692 CB 1.271 14 residues pruned to eliminate duplicates Z: 9 8.503 1.868 0.346 0.512 0.875 0.625 CB 1.350 9 residues pruned to eliminate duplicates Z: 12 7.806 1.797 0.820 0.342 0.818 0.545 CB 1.045 12 residues pruned to eliminate duplicates Z: 8 8.565 2.078 0.458 0.617 0.857 0.714 CB 1.117 16 residues pruned to eliminate duplicates Z: 6 2.979 1.626 0.710 0.274 0.800 0.400 N 0.773 6 residues pruned to eliminate duplicates Z: 9 7.632 1.916 0.367 0.548 0.750 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 9 8.469 1.932 0.484 0.480 0.875 0.625 CB 1.218 9 residues pruned to eliminate duplicates Z: 6 5.711 1.776 0.605 0.367 0.800 0.400 N 1.292 Z: 7 4.739 1.510 0.598 0.538 0.833 0.500 N 0.926 4 residues pruned to eliminate duplicates Z: 13 18.400 2.065 0.745 0.899 0.917 0.917 CB 1.150 12 residues pruned to eliminate duplicates Z: 13 17.609 2.007 0.737 0.854 0.917 0.583 CB 1.175 12 residues pruned to eliminate duplicates Z: 16 12.887 1.809 0.880 0.880 0.933 0.800 CB 0.759 16 residues pruned to eliminate duplicates Z: 12 15.969 2.083 0.528 0.880 1.000 0.636 CB 1.096 14 residues pruned to eliminate duplicates Z: 11 18.066 2.061 0.965 0.909 1.000 0.600 CB 1.001 11 residues pruned to eliminate duplicates Z: 13 16.582 1.985 0.929 0.737 0.833 0.417 CB 1.213 13 residues pruned to eliminate duplicates Z: 14 18.381 1.999 0.990 0.830 0.923 0.615 CB 1.044 14 residues pruned to eliminate duplicates Z: 13 14.010 1.977 0.971 0.761 0.917 0.333 CB 0.898 13 residues pruned to eliminate duplicates Z: 12 22.937 2.086 1.240 0.915 1.000 0.455 CB 1.046 12 residues pruned to eliminate duplicates Z: 13 20.621 2.042 1.034 0.870 0.917 0.500 CB 1.141 13 residues pruned to eliminate duplicates Z: 13 22.400 2.000 1.254 0.839 1.000 0.500 CB 1.072 13 residues pruned to eliminate duplicates Z: 12 22.135 2.083 1.197 0.920 1.000 0.636 CB 1.027 12 residues pruned to eliminate duplicates Z: 11 18.665 2.183 0.591 0.849 0.900 0.700 CB 1.399 13 residues pruned to eliminate duplicates Z: 12 16.080 1.871 0.697 0.875 1.000 0.727 CA 1.111 11 residues pruned to eliminate duplicates Z: 16 15.539 1.778 0.701 0.752 0.933 0.733 CA 1.135 12 residues pruned to eliminate duplicates Z: 13 19.951 2.028 0.889 0.856 0.833 0.750 CA 1.331 13 residues pruned to eliminate duplicates Z: 13 19.496 2.053 0.710 0.778 0.917 0.583 CB 1.369 13 residues pruned to eliminate duplicates Z: 14 14.503 2.004 0.524 0.703 0.923 0.538 CB 1.186 14 residues pruned to eliminate duplicates Z: 16 14.602 1.835 0.487 0.653 0.933 0.600 CA 1.284 16 residues pruned to eliminate duplicates Z: 14 17.693 1.989 0.478 0.729 1.000 0.538 CB 1.359 17 residues pruned to eliminate duplicates Z: 13 19.951 2.050 0.700 0.857 0.917 0.750 CA 1.328 13 residues pruned to eliminate duplicates Z: 14 16.949 1.944 0.598 0.749 0.923 0.615 CA 1.312 14 residues pruned to eliminate duplicates Z: 9 8.145 1.731 0.221 0.786 0.875 0.750 CB 1.211 9 residues pruned to eliminate duplicates Z: 10 10.995 1.721 0.763 0.719 0.778 0.444 CB 1.274 10 residues pruned to eliminate duplicates Z: 8 11.462 1.665 0.677 0.808 1.000 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 9.876 1.683 0.641 0.824 1.000 1.000 CB 1.021 8 residues pruned to eliminate duplicates Z: 6 8.602 1.815 0.821 0.694 1.000 0.800 CB 0.975 6 residues pruned to eliminate duplicates Z: 9 5.113 1.537 0.734 0.590 0.875 0.375 CB 0.712 9 residues pruned to eliminate duplicates Z: 6 3.956 1.516 1.152 0.213 0.800 0.600 CB 0.952 6 residues pruned to eliminate duplicates Z: 16 6.428 1.681 0.523 0.174 0.867 0.467 CB 1.109 13 residues pruned to eliminate duplicates Z: 6 3.021 1.219 0.388 0.490 1.000 0.800 CB 0.807 Z: 8 10.836 1.702 0.357 0.836 1.000 0.571 CB 1.327 8 residues pruned to eliminate duplicates Z: 8 8.984 1.771 0.316 0.836 0.857 0.571 CB 1.273 8 residues pruned to eliminate duplicates Z: 8 6.422 1.801 0.401 0.519 0.714 0.286 CB 1.322 8 residues pruned to eliminate duplicates Z: 8 8.890 1.771 0.756 0.749 0.714 0.429 CB 1.211 7 residues pruned to eliminate duplicates Z: 8 12.128 1.800 0.552 0.783 1.000 0.571 CB 1.279 8 residues pruned to eliminate duplicates Z: 8 8.665 1.714 0.396 0.787 1.000 0.714 CB 1.064 8 residues pruned to eliminate duplicates Z: 8 9.710 1.785 0.540 0.688 0.857 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 16 5.214 1.598 0.560 0.305 0.800 0.667 CB 0.839 16 residues pruned to eliminate duplicates Z: 6 5.268 1.856 0.831 0.275 0.800 0.400 CB 1.118 Z: 18 22.581 2.003 0.517 0.900 1.000 0.765 CA 1.287 18 residues pruned to eliminate duplicates Z: 19 19.175 1.961 0.490 0.829 0.944 0.889 CA 1.232 19 residues pruned to eliminate duplicates Z: 18 30.422 2.018 0.762 0.899 1.000 0.706 CA 1.483 18 residues pruned to eliminate duplicates Z: 18 28.437 2.061 0.813 0.929 0.941 0.765 CA 1.373 18 residues pruned to eliminate duplicates Z: 18 30.813 2.032 0.789 0.876 1.000 0.588 CB 1.494 18 residues pruned to eliminate duplicates Z: 17 25.767 2.059 0.681 0.864 1.000 0.750 CA 1.365 17 residues pruned to eliminate duplicates Z: 13 24.880 2.227 1.030 0.683 0.917 0.417 CB 1.466 13 residues pruned to eliminate duplicates Z: 18 27.069 2.066 0.712 0.916 0.941 0.588 CA 1.393 18 residues pruned to eliminate duplicates Z: 20 26.876 1.995 0.856 0.792 0.947 0.632 CB 1.361 20 residues pruned to eliminate duplicates Z: 17 33.821 2.123 0.884 0.939 1.000 0.688 CA 1.469 17 residues pruned to eliminate duplicates Z: 18 33.681 2.085 0.956 0.927 0.941 0.588 CA 1.491 18 residues pruned to eliminate duplicates Z: 17 35.867 2.119 0.990 0.936 1.000 0.562 CA 1.481 17 residues pruned to eliminate duplicates Z: 17 29.661 2.057 1.089 0.915 0.875 0.375 CB 1.394 25 residues pruned to eliminate duplicates Z: 19 33.118 1.953 1.044 0.850 1.000 0.556 CA 1.449 19 residues pruned to eliminate duplicates Z: 17 18.904 1.915 0.556 0.694 0.938 0.688 CA 1.417 17 residues pruned to eliminate duplicates Z: 18 33.943 2.059 1.009 0.935 1.000 0.647 CB 1.387 18 residues pruned to eliminate duplicates Z: 8 6.575 1.759 0.516 0.385 0.857 0.429 N 1.229 Z: 6 3.656 1.331 0.695 0.380 0.800 0.600 CA 1.029 5 residues pruned to eliminate duplicates Z: 7 9.344 1.903 0.239 0.626 1.000 0.500 CA 1.437 23 residues pruned to eliminate duplicates Z: 7 7.235 1.643 0.453 0.518 1.000 0.500 CA 1.215 7 residues pruned to eliminate duplicates Z: 6 2.768 1.374 0.403 0.328 0.800 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 10 7.773 1.889 0.579 0.249 1.000 0.556 CA 1.160 10 residues pruned to eliminate duplicates Z: 11 6.196 1.789 0.363 0.273 0.900 0.600 CB 1.156 11 residues pruned to eliminate duplicates Z: 16 8.026 1.648 0.402 0.351 0.867 0.533 CA 1.216 16 residues pruned to eliminate duplicates Z: 19 10.179 1.757 0.328 0.428 0.889 0.500 CB 1.246 19 residues pruned to eliminate duplicates Z: 19 8.057 1.760 0.203 0.380 0.889 0.500 CB 1.147 19 residues pruned to eliminate duplicates Z: 11 6.403 1.660 0.145 0.419 0.900 0.400 CB 1.289 11 residues pruned to eliminate duplicates Z: 14 8.677 1.640 0.338 0.435 0.923 0.538 CB 1.270 14 residues pruned to eliminate duplicates Z: 14 9.503 1.604 0.380 0.371 1.000 0.692 CA 1.366 14 residues pruned to eliminate duplicates Z: 12 11.954 1.754 0.478 0.468 1.000 0.636 CB 1.436 12 residues pruned to eliminate duplicates Z: 18 8.454 1.838 0.244 0.379 0.824 0.588 CB 1.239 18 residues pruned to eliminate duplicates Z: 15 10.703 1.897 0.297 0.415 0.929 0.571 CB 1.369 15 residues pruned to eliminate duplicates Z: 21 9.540 1.728 0.351 0.398 0.850 0.450 CB 1.197 24 residues pruned to eliminate duplicates Z: 13 11.102 1.841 0.188 0.765 1.000 0.667 CB 1.158 13 residues pruned to eliminate duplicates Z: 12 9.785 1.964 0.421 0.606 0.818 0.727 CB 1.168 15 residues pruned to eliminate duplicates Z: 6 9.240 2.132 0.733 0.697 0.800 0.400 CB 1.168 6 residues pruned to eliminate duplicates Z: 19 8.002 1.755 0.540 0.546 0.556 0.333 CB 1.200 19 residues pruned to eliminate duplicates Z: 9 8.798 1.907 0.823 0.627 0.750 0.500 CB 1.058 9 residues pruned to eliminate duplicates Z: 21 9.961 1.784 0.453 0.597 0.750 0.450 CB 1.045 21 residues pruned to eliminate duplicates Z: 16 10.657 1.898 0.784 0.588 0.733 0.467 CB 1.018 16 residues pruned to eliminate duplicates Z: 17 8.903 1.839 0.582 0.591 0.750 0.375 CB 0.935 17 residues pruned to eliminate duplicates Z: 11 12.939 1.987 0.665 0.778 0.900 0.400 CA 1.075 11 residues pruned to eliminate duplicates Z: 8 4.429 1.607 0.842 0.587 0.429 0.286 CB 1.214 7 residues pruned to eliminate duplicates Z: 11 11.687 1.819 0.853 0.765 0.900 0.400 CB 0.963 11 residues pruned to eliminate duplicates 319 residues left after pruning, divided into chains as follows: A: 12 B: 9 C: 10 D: 6 E: 9 F: 15 G: 6 H: 8 I: 7 J: 17 K: 11 L: 6 M: 20 N: 20 O: 19 P: 13 Q: 8 R: 9 S: 13 T: 14 U: 11 V: 9 W: 18 X: 12 Y: 27 Z: 10 CC for partial structure against native data = 23.55 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.416, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3181 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 604 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 22.540 2.028 0.608 0.851 1.000 0.615 CB 1.419 B: 9 17.815 2.123 0.644 0.753 1.000 0.750 CA 1.440 C: 13 18.867 2.116 0.468 0.903 1.000 0.917 CA 1.250 D: 12 13.646 1.820 0.642 0.897 1.000 0.909 CB 0.986 E: 17 7.316 1.762 0.428 0.326 0.812 0.625 CB 1.083 F: 12 19.428 1.950 0.579 0.845 1.000 0.727 CA 1.416 G: 16 19.827 2.071 0.462 0.938 1.000 0.800 CA 1.176 11 residues pruned to eliminate duplicates H: 14 20.294 2.041 0.569 0.802 0.923 0.615 CA 1.462 14 residues pruned to eliminate duplicates I: 10 18.640 2.055 1.025 0.796 1.000 0.778 CA 1.152 9 residues pruned to eliminate duplicates J: 13 17.649 2.002 0.327 0.870 1.000 0.917 CB 1.400 K: 18 21.499 1.933 0.524 0.865 1.000 0.647 CA 1.297 18 residues pruned to eliminate duplicates L: 10 8.828 1.678 0.366 0.882 0.889 0.889 CB 1.045 M: 18 27.081 2.050 0.604 0.912 1.000 0.706 CA 1.415 18 residues pruned to eliminate duplicates N: 10 9.093 1.722 0.496 0.771 0.889 0.667 CB 1.041 O: 15 18.186 1.926 0.595 0.763 0.929 0.500 CB 1.349 15 residues pruned to eliminate duplicates P: 9 5.103 1.711 0.345 0.369 0.750 0.375 CB 1.203 Q: 8 6.455 1.962 0.404 0.513 0.857 0.857 CB 1.020 R: 9 10.773 1.947 0.012 0.849 1.000 0.625 CB 1.434 8 residues pruned to eliminate duplicates S: 9 10.935 1.770 0.186 0.909 1.000 0.875 CB 1.307 8 residues pruned to eliminate duplicates T: 10 18.599 2.094 0.650 0.800 1.000 0.778 CA 1.380 9 residues pruned to eliminate duplicates U: 18 26.610 1.976 0.693 0.909 1.000 0.647 CA 1.369 18 residues pruned to eliminate duplicates V: 14 22.773 2.002 0.621 0.907 1.000 0.692 CB 1.383 W: 6 2.196 1.715 -0.162 0.481 0.800 0.600 CB 0.871 X: 9 11.413 1.769 0.438 0.735 1.000 0.625 CB 1.285 Y: 8 7.494 1.689 0.082 0.896 1.000 0.714 CB 1.111 Z: 12 22.091 2.106 0.898 0.854 0.909 0.818 CA 1.354 12 residues pruned to eliminate duplicates Z: 9 11.150 1.732 0.445 0.880 1.000 1.000 CB 1.142 9 residues pruned to eliminate duplicates Z: 13 21.402 2.018 0.857 0.880 1.000 0.667 CB 1.194 13 residues pruned to eliminate duplicates Z: 6 7.700 2.003 0.311 0.636 1.000 1.000 CB 1.155 7 residues pruned to eliminate duplicates Z: 7 12.099 1.973 0.489 0.625 1.000 0.667 CB 1.495 Z: 10 7.228 1.730 0.561 0.405 0.889 0.444 CB 1.109 7 residues pruned to eliminate duplicates Z: 11 18.592 1.969 0.703 0.830 1.000 0.700 N 1.319 11 residues pruned to eliminate duplicates Z: 10 20.686 2.123 0.897 0.715 1.000 0.778 CA 1.409 11 residues pruned to eliminate duplicates Z: 16 19.938 1.942 0.694 0.892 0.867 0.733 CA 1.297 16 residues pruned to eliminate duplicates Z: 9 12.778 1.850 0.374 0.862 1.000 0.625 CB 1.305 8 residues pruned to eliminate duplicates Z: 22 10.054 1.794 0.396 0.312 0.762 0.476 N 1.415 Z: 8 7.544 1.707 0.080 0.866 0.857 0.429 CB 1.320 8 residues pruned to eliminate duplicates Z: 7 6.081 1.939 0.476 0.823 1.000 0.833 CB 0.656 7 residues pruned to eliminate duplicates Z: 10 17.736 2.062 0.987 0.735 1.000 0.778 CA 1.169 10 residues pruned to eliminate duplicates Z: 11 10.139 1.870 0.612 0.596 1.000 0.600 CB 0.971 10 residues pruned to eliminate duplicates Z: 9 19.225 2.242 0.465 0.826 1.000 0.875 CA 1.562 10 residues pruned to eliminate duplicates Z: 12 15.613 1.943 0.432 0.861 0.818 0.727 CB 1.519 12 residues pruned to eliminate duplicates Z: 13 23.902 2.048 0.879 0.824 0.917 0.833 CA 1.477 13 residues pruned to eliminate duplicates Z: 7 7.424 1.691 0.232 0.805 0.833 0.667 CA 1.338 7 residues pruned to eliminate duplicates Z: 6 5.592 1.870 0.580 0.299 0.800 0.600 CA 1.325 Z: 11 3.783 1.697 0.076 0.351 0.800 0.500 N 0.962 11 residues pruned to eliminate duplicates Z: 9 5.739 1.562 0.494 0.673 0.750 0.375 CB 0.989 Z: 13 6.823 1.844 0.415 0.501 0.833 0.833 CB 0.905 Z: 10 6.778 2.056 0.340 0.332 0.778 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 8 6.147 1.826 0.407 0.405 0.857 0.571 CB 1.166 8 residues pruned to eliminate duplicates Z: 14 20.302 2.007 0.492 0.733 1.000 0.385 CA 1.524 13 residues pruned to eliminate duplicates Z: 9 20.858 2.065 0.752 0.791 1.000 0.750 CB 1.580 9 residues pruned to eliminate duplicates Z: 21 9.534 1.828 0.244 0.287 0.850 0.550 CB 1.402 Z: 17 15.156 1.939 0.457 0.506 0.875 0.375 CB 1.524 10 residues pruned to eliminate duplicates Z: 15 20.788 1.902 0.782 0.857 1.000 0.714 CB 1.208 15 residues pruned to eliminate duplicates Z: 6 7.704 1.906 0.763 0.561 0.600 0.400 CA 1.611 6 residues pruned to eliminate duplicates Z: 9 16.124 1.863 0.795 0.836 1.000 0.625 CB 1.275 9 residues pruned to eliminate duplicates Z: 14 19.085 2.032 0.513 0.839 1.000 0.846 CB 1.286 15 residues pruned to eliminate duplicates Z: 18 21.501 1.970 0.558 0.909 1.000 0.706 CA 1.206 13 residues pruned to eliminate duplicates Z: 15 11.218 1.859 0.218 0.831 0.929 0.857 CB 1.072 15 residues pruned to eliminate duplicates Z: 18 19.151 1.919 0.640 0.872 1.000 0.647 CA 1.075 18 residues pruned to eliminate duplicates Z: 13 16.422 2.140 0.100 0.924 1.000 1.000 CB 1.414 13 residues pruned to eliminate duplicates Z: 9 14.566 1.998 0.372 0.731 1.000 0.875 CA 1.525 8 residues pruned to eliminate duplicates Z: 18 15.844 2.023 0.225 0.602 0.882 0.588 CA 1.595 20 residues pruned to eliminate duplicates Z: 14 13.705 1.828 0.586 0.726 0.846 0.462 CA 1.264 13 residues pruned to eliminate duplicates Z: 11 15.550 1.930 0.424 0.864 1.000 0.900 CB 1.311 11 residues pruned to eliminate duplicates Z: 10 19.709 2.038 0.841 0.849 0.889 0.667 CA 1.461 11 residues pruned to eliminate duplicates Z: 12 21.180 1.939 0.704 0.850 1.000 0.909 CA 1.432 12 residues pruned to eliminate duplicates Z: 14 18.610 1.975 0.573 0.864 1.000 0.692 CB 1.218 14 residues pruned to eliminate duplicates Z: 13 17.133 1.982 0.569 0.842 0.917 0.833 CB 1.293 13 residues pruned to eliminate duplicates Z: 9 5.551 1.734 0.257 0.522 0.875 0.500 CB 1.006 Z: 13 17.222 1.882 0.725 0.831 0.917 0.750 CA 1.255 13 residues pruned to eliminate duplicates Z: 10 2.798 1.630 0.400 0.332 0.889 0.667 CB 0.553 Z: 16 21.277 2.117 0.448 0.639 0.933 0.733 CB 1.686 19 residues pruned to eliminate duplicates Z: 9 9.145 1.657 0.164 0.892 1.000 0.625 CB 1.204 8 residues pruned to eliminate duplicates 6 1.896 1.959 -0.124 0.821 1.000 0.800 CB 0.374 ? Z: 9 9.601 2.000 0.390 0.792 1.000 0.625 CB 0.945 9 residues pruned to eliminate duplicates Z: 15 9.733 1.824 0.465 0.513 0.857 0.571 CB 1.121 Z: 13 24.814 1.970 0.888 0.907 1.000 0.750 CB 1.368 14 residues pruned to eliminate duplicates Z: 10 8.136 1.735 0.364 0.437 1.000 0.556 CB 1.222 Z: 11 16.083 2.018 0.609 0.814 0.900 0.500 CA 1.324 11 residues pruned to eliminate duplicates Z: 18 23.718 1.916 1.027 0.911 0.882 0.588 CA 1.190 18 residues pruned to eliminate duplicates Z: 17 17.837 1.930 0.662 0.860 0.938 0.812 CA 1.090 17 residues pruned to eliminate duplicates Z: 9 6.395 1.867 0.390 0.557 0.875 0.625 CB 0.942 9 residues pruned to eliminate duplicates Z: 7 4.062 1.301 0.321 0.622 0.833 0.500 O 1.032 Z: 10 6.154 1.733 0.247 0.414 0.889 0.667 N 1.168 10 residues pruned to eliminate duplicates Z: 7 6.891 1.717 0.562 0.474 1.000 0.667 O 1.077 8 residues pruned to eliminate duplicates Z: 16 19.200 1.841 0.519 0.776 1.000 0.600 CB 1.389 16 residues pruned to eliminate duplicates Z: 7 3.131 1.694 0.286 0.826 0.833 0.667 CB 0.531 6 residues pruned to eliminate duplicates Z: 18 12.875 1.829 0.667 0.413 0.882 0.176 CB 1.271 18 residues pruned to eliminate duplicates Z: 15 16.173 2.044 0.336 0.928 1.000 0.929 CA 1.108 15 residues pruned to eliminate duplicates Z: 14 17.906 1.979 0.622 0.842 0.923 0.615 CB 1.249 14 residues pruned to eliminate duplicates Z: 14 4.688 1.585 0.370 0.310 0.692 0.462 N 1.068 Z: 12 20.639 2.152 0.400 0.875 1.000 0.727 CA 1.502 12 residues pruned to eliminate duplicates Z: 7 3.057 1.456 0.754 0.340 0.667 0.667 CB 0.873 8 residues pruned to eliminate duplicates Z: 12 18.051 2.101 0.505 0.920 1.000 1.000 CB 1.212 12 residues pruned to eliminate duplicates Z: 18 19.471 1.954 0.430 0.916 1.000 0.941 CA 1.194 18 residues pruned to eliminate duplicates Z: 8 6.364 1.910 0.208 0.494 0.857 0.429 CB 1.224 8 residues pruned to eliminate duplicates Z: 6 7.094 1.786 0.102 0.885 1.000 0.800 CB 1.164 Z: 7 3.524 1.428 0.267 0.374 0.833 0.500 CB 1.092 Z: 9 6.061 1.624 0.198 0.537 1.000 0.625 CB 1.063 8 residues pruned to eliminate duplicates Z: 19 5.710 1.462 0.278 0.286 0.889 0.389 CB 1.031 17 residues pruned to eliminate duplicates Z: 10 10.078 1.586 0.289 0.866 1.000 0.889 O 1.203 10 residues pruned to eliminate duplicates Z: 6 4.170 1.402 0.682 0.640 0.800 0.400 CB 0.867 Z: 10 11.868 2.031 0.418 0.888 0.889 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 6 11.055 1.732 0.529 0.860 1.000 1.000 CA 1.373 Z: 8 12.642 1.842 0.741 0.885 0.857 0.857 CB 1.256 8 residues pruned to eliminate duplicates Z: 12 7.583 1.708 0.507 0.688 1.000 0.636 CB 0.748 12 residues pruned to eliminate duplicates Z: 12 5.318 1.772 0.305 0.575 0.636 0.636 CB 1.013 6 residues pruned to eliminate duplicates Z: 8 2.908 1.813 0.342 0.384 0.571 0.286 CB 0.894 Z: 10 7.572 1.909 0.194 0.344 0.889 0.444 CB 1.477 11 residues pruned to eliminate duplicates Z: 6 6.966 1.499 0.663 0.808 1.000 1.000 CB 0.955 5 residues pruned to eliminate duplicates Z: 8 14.687 1.847 0.624 0.861 1.000 0.857 CB 1.359 9 residues pruned to eliminate duplicates Z: 12 5.581 1.589 0.225 0.476 0.909 0.364 CB 0.974 10 residues pruned to eliminate duplicates Z: 13 10.115 1.733 0.674 0.466 0.917 0.500 CB 1.137 16 residues pruned to eliminate duplicates Z: 11 16.145 2.008 0.477 0.823 1.000 0.700 CA 1.301 11 residues pruned to eliminate duplicates Z: 18 26.411 1.987 0.732 0.923 0.941 0.765 CA 1.390 18 residues pruned to eliminate duplicates Z: 15 6.867 1.836 0.412 0.376 0.714 0.643 CB 1.130 19 residues pruned to eliminate duplicates Z: 9 5.657 1.809 0.428 0.507 0.750 0.375 CB 1.025 9 residues pruned to eliminate duplicates Z: 10 6.856 1.811 0.217 0.486 0.778 0.667 CB 1.352 10 residues pruned to eliminate duplicates Z: 18 17.871 1.871 0.755 0.869 0.941 0.706 CA 1.025 18 residues pruned to eliminate duplicates Z: 13 15.009 1.994 0.513 0.899 1.000 0.917 CB 1.026 12 residues pruned to eliminate duplicates Z: 14 12.759 1.942 0.149 0.896 0.923 0.846 CB 1.230 14 residues pruned to eliminate duplicates Z: 9 3.888 1.690 0.284 0.442 1.000 0.625 CB 0.672 10 residues pruned to eliminate duplicates Z: 10 13.341 1.956 0.446 0.730 0.889 0.556 N 1.437 10 residues pruned to eliminate duplicates 6 1.468 1.358 -0.216 0.305 0.800 0.600 CB 0.958 ? Z: 8 4.284 1.637 0.282 0.658 0.714 0.714 CB 0.933 Z: 11 17.117 1.980 0.532 0.787 1.000 0.600 CA 1.387 11 residues pruned to eliminate duplicates Z: 22 11.934 1.798 0.373 0.392 0.810 0.571 CB 1.461 22 residues pruned to eliminate duplicates Z: 7 7.214 1.637 0.542 0.850 0.833 0.667 CB 1.037 6 residues pruned to eliminate duplicates Z: 8 8.734 1.865 0.467 0.722 0.857 0.571 CB 1.152 8 residues pruned to eliminate duplicates Z: 14 8.967 1.773 0.583 0.506 0.769 0.692 CB 1.145 14 residues pruned to eliminate duplicates Z: 16 22.285 2.021 0.652 0.877 1.000 0.800 CA 1.252 16 residues pruned to eliminate duplicates Z: 9 9.686 1.921 0.507 0.737 0.875 0.750 CB 1.093 5 residues pruned to eliminate duplicates Z: 6 4.389 1.417 0.566 0.501 1.000 0.400 CB 0.884 Z: 6 2.462 1.480 -0.015 0.588 0.800 0.400 CB 0.869 Z: 16 16.938 1.706 0.918 0.749 0.933 0.533 CA 1.146 15 residues pruned to eliminate duplicates Z: 11 8.447 1.703 0.392 0.403 1.000 0.500 CA 1.248 11 residues pruned to eliminate duplicates Z: 6 3.739 1.628 0.363 0.437 0.800 0.400 CA 1.005 Z: 13 16.614 1.825 0.434 0.766 1.000 0.583 CA 1.448 13 residues pruned to eliminate duplicates Z: 15 13.726 1.684 0.543 0.792 0.929 0.571 CB 1.177 15 residues pruned to eliminate duplicates Z: 14 19.870 2.048 0.665 0.726 0.923 0.692 CB 1.428 15 residues pruned to eliminate duplicates Z: 8 2.040 1.783 0.000 0.209 0.571 0.429 CB 1.067 8 residues pruned to eliminate duplicates 6 1.422 1.519 0.529 0.280 0.800 0.400 CB 0.439 ? 6 1.675 1.387 0.145 0.694 0.800 0.800 CB 0.494 ? Z: 6 5.969 1.650 0.764 0.879 1.000 1.000 CB 0.665 Z: 7 9.894 2.039 0.401 0.479 1.000 0.667 CB 1.444 7 residues pruned to eliminate duplicates Z: 18 33.201 1.886 1.152 0.931 1.000 0.471 CA 1.387 18 residues pruned to eliminate duplicates Z: 7 3.287 1.779 0.449 0.510 1.000 0.500 CB 0.515 8 residues pruned to eliminate duplicates Z: 14 12.897 1.899 0.331 0.921 0.923 0.846 CB 1.079 14 residues pruned to eliminate duplicates Z: 14 13.903 1.892 0.470 0.453 0.923 0.538 CB 1.576 15 residues pruned to eliminate duplicates Z: 11 13.188 1.827 0.805 0.870 1.000 0.900 CB 0.923 13 residues pruned to eliminate duplicates Z: 6 7.319 1.679 0.334 0.631 1.000 0.400 CB 1.291 6 residues pruned to eliminate duplicates Z: 6 6.606 1.760 0.532 0.366 1.000 0.600 CB 1.265 Z: 6 3.669 1.384 0.530 0.370 0.800 0.600 CB 1.114 Z: 6 8.491 1.722 0.644 0.821 1.000 1.000 CB 1.015 Z: 8 2.756 1.559 0.179 0.445 0.714 0.286 CB 0.839 Z: 7 2.708 1.515 -0.065 0.794 0.833 0.667 CB 0.723 Z: 7 4.681 1.449 0.892 0.292 0.833 0.333 CB 1.057 Z: 11 12.245 1.815 0.652 0.714 0.800 0.500 CB 1.330 10 residues pruned to eliminate duplicates Z: 9 2.364 1.355 0.525 0.185 0.875 0.625 CB 0.675 Z: 10 5.964 1.748 0.254 0.428 0.778 0.556 N 1.256 10 residues pruned to eliminate duplicates Z: 14 2.841 1.525 0.299 0.285 0.615 0.308 CB 0.824 14 residues pruned to eliminate duplicates Z: 9 2.972 1.441 0.107 0.297 0.750 0.375 C 1.102 Z: 10 18.174 2.042 1.172 0.890 0.889 0.333 CB 1.105 10 residues pruned to eliminate duplicates 7 1.894 1.430 0.046 0.289 0.667 0.167 O 0.982 ? Z: 7 4.139 1.469 1.114 0.249 0.833 0.333 N 0.872 Z: 6 4.057 1.428 0.049 0.764 1.000 0.800 CB 0.958 Z: 10 4.176 1.559 0.384 0.406 0.778 0.444 CB 0.916 10 residues pruned to eliminate duplicates Z: 6 5.151 1.689 0.386 0.452 1.000 0.600 CB 1.034 6 1.256 1.393 0.101 0.459 0.600 0.400 CB 0.636 ? Z: 8 8.116 1.727 0.351 0.483 1.000 0.571 N 1.338 8 residues pruned to eliminate duplicates Z: 8 6.045 1.554 0.450 0.688 1.000 0.857 CB 0.853 Z: 8 6.756 1.546 0.471 0.796 1.000 0.571 CB 0.866 7 residues pruned to eliminate duplicates Z: 7 5.366 1.559 0.310 0.462 1.000 0.500 O 1.116 7 residues pruned to eliminate duplicates Z: 8 6.679 1.876 0.185 0.546 1.000 0.857 CB 1.086 8 residues pruned to eliminate duplicates Z: 10 4.496 1.864 0.247 0.403 0.667 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 8 4.391 1.803 0.371 0.745 0.714 0.571 CB 0.755 8 residues pruned to eliminate duplicates Z: 18 15.464 1.926 0.276 0.881 1.000 0.706 CA 1.105 18 residues pruned to eliminate duplicates 7 1.847 1.327 0.399 0.341 0.833 0.500 CB 0.580 ? Z: 11 12.483 1.759 0.404 0.798 1.000 0.700 CB 1.231 11 residues pruned to eliminate duplicates Z: 6 8.884 1.627 0.441 0.788 1.000 1.000 CB 1.315 Z: 11 6.135 1.783 0.557 0.318 0.700 0.400 CB 1.221 Z: 9 6.471 1.694 0.203 0.400 1.000 0.625 CA 1.247 9 residues pruned to eliminate duplicates Z: 10 12.776 2.068 0.720 0.792 0.889 0.444 CB 1.042 10 residues pruned to eliminate duplicates Z: 10 5.015 1.731 0.127 0.390 0.778 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 6 5.849 1.519 0.991 0.750 0.800 0.400 N 0.865 Z: 6 2.342 1.417 0.569 0.671 0.800 0.600 CA 0.503 Z: 6 2.964 1.160 0.738 0.649 0.800 0.600 CB 0.715 Z: 7 9.175 1.718 0.661 0.889 1.000 1.000 CB 0.945 Z: 9 9.894 1.603 0.550 0.827 1.000 0.750 CB 1.062 9 residues pruned to eliminate duplicates 10 1.590 1.327 0.509 0.179 0.556 0.333 CB 0.702 ? Z: 7 6.814 2.014 0.266 0.882 1.000 1.000 CB 0.790 7 residues pruned to eliminate duplicates Z: 7 8.965 1.507 0.870 0.823 1.000 0.333 N 0.981 7 residues pruned to eliminate duplicates Z: 7 2.559 1.343 0.102 0.565 1.000 0.833 CB 0.663 7 residues pruned to eliminate duplicates Z: 21 9.559 1.804 0.292 0.374 0.800 0.450 CB 1.311 26 residues pruned to eliminate duplicates Z: 23 10.069 1.828 0.218 0.379 0.773 0.545 CB 1.420 21 residues pruned to eliminate duplicates Z: 17 28.757 1.989 0.992 0.891 1.000 0.438 CA 1.304 17 residues pruned to eliminate duplicates Z: 13 13.610 1.884 0.610 0.774 0.833 0.750 CB 1.220 13 residues pruned to eliminate duplicates Z: 16 5.090 1.516 0.402 0.340 0.667 0.467 CB 1.105 Z: 11 17.212 1.734 0.870 0.888 1.000 0.800 CA 1.209 11 residues pruned to eliminate duplicates Z: 12 8.822 1.892 0.294 0.354 0.909 0.636 CA 1.399 13 residues pruned to eliminate duplicates Z: 11 2.294 1.457 0.630 0.124 0.500 0.400 CB 0.979 Z: 7 3.265 1.491 0.480 0.246 0.833 0.667 CB 0.972 7 residues pruned to eliminate duplicates Z: 10 10.494 1.625 0.824 0.609 0.889 0.778 CB 1.198 7 residues pruned to eliminate duplicates Z: 6 6.728 1.929 0.441 0.698 1.000 1.000 CB 0.904 Z: 9 10.419 1.931 0.506 0.503 0.875 0.750 N 1.444 12 residues pruned to eliminate duplicates Z: 6 4.487 1.475 0.459 0.493 1.000 1.000 CA 0.939 Z: 8 7.293 1.586 0.857 0.817 0.857 0.571 CB 0.830 Z: 7 12.674 2.094 0.427 0.857 1.000 1.000 CB 1.276 7 residues pruned to eliminate duplicates Z: 7 5.307 1.564 0.411 0.576 0.833 0.500 CB 1.095 Z: 7 3.974 1.691 0.394 0.598 0.833 0.667 CB 0.752 7 residues pruned to eliminate duplicates Z: 6 2.861 1.352 0.260 0.358 0.800 0.400 N 1.094 Z: 9 10.564 1.861 0.308 0.753 1.000 1.000 CB 1.225 9 residues pruned to eliminate duplicates Z: 8 4.877 1.609 0.184 0.784 1.000 0.857 CB 0.754 Z: 7 4.076 1.494 0.402 0.441 0.833 0.500 CB 1.013 Z: 6 3.146 1.494 0.031 0.594 0.800 0.800 CA 1.043 Z: 11 17.507 1.956 0.705 0.858 1.000 0.800 CA 1.222 11 residues pruned to eliminate duplicates Z: 8 4.108 1.934 0.095 0.532 0.714 0.571 CB 0.995 8 residues pruned to eliminate duplicates Z: 12 10.173 1.714 0.412 0.543 1.000 0.727 N 1.216 12 residues pruned to eliminate duplicates Z: 8 8.842 1.735 0.213 0.614 1.000 0.857 CB 1.425 8 residues pruned to eliminate duplicates Z: 10 20.223 2.036 0.602 0.811 1.000 0.778 N 1.577 10 residues pruned to eliminate duplicates 7 1.687 1.533 0.066 0.250 0.667 0.500 CB 0.843 ? Z: 14 6.169 1.763 0.172 0.369 0.846 0.769 CB 1.126 14 residues pruned to eliminate duplicates Z: 12 2.681 1.281 0.748 0.166 0.636 0.273 CB 0.852 Z: 6 4.687 1.378 0.042 0.680 1.000 0.800 CB 1.236 6 residues pruned to eliminate duplicates Z: 7 7.782 1.597 0.380 0.880 1.000 1.000 CB 1.044 7 residues pruned to eliminate duplicates Z: 12 6.807 1.768 0.301 0.485 0.818 0.727 CB 1.107 12 residues pruned to eliminate duplicates Z: 8 2.710 1.592 0.157 0.497 0.714 0.571 CB 0.781 8 residues pruned to eliminate duplicates Z: 10 11.820 1.965 0.504 0.731 0.889 0.333 CB 1.219 10 residues pruned to eliminate duplicates Z: 9 3.173 1.370 0.339 0.177 0.875 0.250 O 1.032 Z: 11 4.782 1.810 -0.069 0.540 0.900 0.700 CB 0.958 11 residues pruned to eliminate duplicates Z: 8 3.406 1.260 0.377 0.277 1.000 0.714 CA 0.956 Z: 7 2.454 1.527 -0.109 0.452 0.833 0.500 CB 0.928 6 residues pruned to eliminate duplicates Z: 11 6.816 1.772 0.108 0.509 0.900 0.600 CA 1.209 11 residues pruned to eliminate duplicates Z: 7 4.884 1.448 0.381 0.589 1.000 0.667 CB 0.916 6 residues pruned to eliminate duplicates Z: 9 11.238 1.878 0.484 0.776 1.000 0.875 CB 1.118 9 residues pruned to eliminate duplicates Z: 6 3.985 1.541 0.548 0.320 1.000 0.400 CA 0.911 Z: 12 4.128 1.596 0.090 0.367 0.727 0.364 CB 1.135 12 residues pruned to eliminate duplicates Z: 10 4.736 1.515 0.583 0.247 0.778 0.556 CB 1.133 Z: 8 7.440 1.499 0.402 0.721 1.000 0.714 N 1.096 8 residues pruned to eliminate duplicates Z: 12 19.216 2.046 0.568 0.875 1.000 0.636 CB 1.313 12 residues pruned to eliminate duplicates Z: 6 4.860 1.498 0.417 0.641 0.800 0.600 N 1.121 8 residues pruned to eliminate duplicates Z: 9 3.663 1.359 0.224 0.404 0.875 0.500 CB 0.984 4 residues pruned to eliminate duplicates 6 1.552 1.211 0.229 0.291 0.800 0.400 N 0.737 ? Z: 6 2.498 1.352 0.389 0.616 0.800 0.600 CB 0.667 Z: 6 3.523 1.603 0.744 0.414 0.600 0.600 N 1.028 Z: 6 2.745 1.180 0.708 0.589 0.800 0.600 CB 0.699 Z: 24 11.567 1.807 0.396 0.367 0.783 0.652 CB 1.409 24 residues pruned to eliminate duplicates Z: 8 13.084 1.995 0.369 0.800 1.000 0.857 CA 1.394 8 residues pruned to eliminate duplicates Z: 21 10.435 1.671 0.273 0.489 0.850 0.500 CB 1.305 21 residues pruned to eliminate duplicates Z: 6 2.401 1.234 0.813 0.300 1.000 0.400 N 0.600 Z: 11 7.564 1.820 0.330 0.404 0.900 0.600 CB 1.215 11 residues pruned to eliminate duplicates Z: 6 2.687 1.462 0.588 0.455 0.800 0.600 CB 0.678 6 residues pruned to eliminate duplicates 6 1.477 1.670 0.198 0.152 0.400 0.200 CA 1.266 ? Z: 9 8.216 1.986 0.379 0.359 0.875 0.500 CB 1.412 9 residues pruned to eliminate duplicates Z: 6 2.380 1.160 0.247 0.477 1.000 0.600 CB 0.752 6 1.238 1.149 0.291 0.289 0.800 0.800 N 0.591 ? Using tripeptides from previous cycle as seeds Z: 17 9.160 1.832 0.575 0.366 0.750 0.562 CB 1.221 21 residues pruned to eliminate duplicates Z: 7 3.090 1.380 0.308 0.464 1.000 0.667 CA 0.725 7 1.748 1.500 0.093 0.453 0.500 0.500 CB 0.913 ? 6 1.965 1.257 0.149 0.411 0.800 0.400 CA 0.835 ? Z: 10 9.379 1.737 0.310 0.812 0.889 0.556 CB 1.178 14 residues pruned to eliminate duplicates Z: 10 13.406 1.568 0.986 0.758 0.889 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 8 10.852 1.701 0.668 0.793 1.000 0.714 CB 1.118 9 residues pruned to eliminate duplicates Z: 10 14.308 1.715 0.359 0.890 1.000 0.778 CB 1.472 15 residues pruned to eliminate duplicates Z: 6 10.073 1.647 0.540 0.857 1.000 0.800 CA 1.308 6 residues pruned to eliminate duplicates Z: 7 6.029 1.733 0.168 0.581 0.833 0.667 O 1.351 16 residues pruned to eliminate duplicates Z: 9 5.366 1.651 0.505 0.415 0.750 0.625 CB 1.113 8 residues pruned to eliminate duplicates Z: 8 10.047 1.663 0.577 0.767 0.857 0.714 CB 1.333 9 residues pruned to eliminate duplicates Z: 8 8.608 1.583 0.420 0.834 1.000 0.857 CB 1.085 8 residues pruned to eliminate duplicates Z: 8 6.997 1.562 0.669 0.692 0.857 0.714 CB 0.993 8 residues pruned to eliminate duplicates Z: 13 5.246 1.461 0.494 0.436 0.667 0.250 N 1.112 16 residues pruned to eliminate duplicates Z: 8 9.175 1.489 0.833 0.764 0.857 0.571 N 1.173 8 residues pruned to eliminate duplicates Z: 10 15.539 2.111 0.763 0.750 0.778 0.667 CA 1.432 10 residues pruned to eliminate duplicates Z: 11 13.451 2.028 0.485 0.592 0.900 0.700 CB 1.436 11 residues pruned to eliminate duplicates Z: 10 14.567 2.155 0.754 0.648 0.778 0.778 CA 1.440 10 residues pruned to eliminate duplicates Z: 9 17.358 2.295 0.714 0.712 0.875 0.750 CA 1.471 9 residues pruned to eliminate duplicates Z: 11 19.426 1.962 1.087 0.762 1.000 0.700 CA 1.189 9 residues pruned to eliminate duplicates Z: 10 22.791 2.074 0.819 0.847 1.000 0.778 CA 1.495 11 residues pruned to eliminate duplicates Z: 11 16.578 2.013 0.511 0.761 1.000 0.800 CA 1.367 11 residues pruned to eliminate duplicates Z: 18 4.637 1.583 0.373 0.284 0.706 0.529 CB 0.934 13 residues pruned to eliminate duplicates Z: 8 18.401 1.903 0.729 0.809 1.000 0.714 O 1.614 8 residues pruned to eliminate duplicates Z: 9 10.403 1.774 0.447 0.900 0.875 0.750 CB 1.170 9 residues pruned to eliminate duplicates Z: 9 12.865 1.829 0.457 0.761 0.875 0.750 CB 1.546 9 residues pruned to eliminate duplicates Z: 9 12.639 1.773 0.351 0.723 1.000 0.750 CA 1.525 9 residues pruned to eliminate duplicates Z: 10 11.524 1.601 0.505 0.698 1.000 0.444 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 12.656 1.820 0.226 0.753 1.000 0.625 CB 1.600 9 residues pruned to eliminate duplicates Z: 6 5.978 1.804 0.555 0.223 1.000 0.800 CA 1.318 6 residues pruned to eliminate duplicates Z: 6 4.836 1.522 0.460 0.448 1.000 0.800 CB 1.027 6 residues pruned to eliminate duplicates Z: 6 6.305 1.814 0.498 0.294 1.000 0.600 CA 1.306 6 residues pruned to eliminate duplicates Z: 16 22.389 2.033 0.584 0.901 1.000 0.867 CA 1.281 16 residues pruned to eliminate duplicates Z: 12 20.912 2.114 0.599 0.923 1.000 1.000 CB 1.311 12 residues pruned to eliminate duplicates Z: 11 10.402 1.979 0.302 0.684 0.800 0.500 CA 1.348 11 residues pruned to eliminate duplicates Z: 14 22.284 2.054 0.713 0.874 0.923 0.846 CB 1.385 14 residues pruned to eliminate duplicates Z: 17 21.911 2.064 0.691 0.802 0.938 0.875 CA 1.285 17 residues pruned to eliminate duplicates Z: 16 21.333 2.078 0.543 0.881 1.000 0.667 CA 1.244 16 residues pruned to eliminate duplicates Z: 14 20.021 2.069 0.502 0.791 0.923 0.615 CB 1.499 14 residues pruned to eliminate duplicates Z: 17 21.922 1.966 0.726 0.845 0.938 0.625 CA 1.281 17 residues pruned to eliminate duplicates Z: 17 26.491 2.030 0.810 0.899 0.938 0.562 CA 1.375 17 residues pruned to eliminate duplicates Z: 16 26.153 2.055 0.860 0.822 1.000 0.667 CA 1.337 15 residues pruned to eliminate duplicates Z: 19 18.159 1.892 0.761 0.754 0.889 0.611 CA 1.152 19 residues pruned to eliminate duplicates Z: 16 26.180 2.105 0.817 0.842 1.000 0.533 CA 1.316 16 residues pruned to eliminate duplicates Z: 17 23.869 2.020 0.966 0.779 0.938 0.625 CA 1.254 17 residues pruned to eliminate duplicates Z: 17 22.809 2.021 0.817 0.864 1.000 0.562 CA 1.139 17 residues pruned to eliminate duplicates Z: 16 14.968 1.801 0.604 0.630 0.867 0.533 CA 1.366 16 residues pruned to eliminate duplicates Z: 9 9.352 1.955 0.394 0.730 1.000 0.750 CB 0.986 11 residues pruned to eliminate duplicates Z: 8 12.448 1.916 0.615 0.865 1.000 0.857 CB 1.114 8 residues pruned to eliminate duplicates Z: 12 8.312 1.840 0.316 0.626 0.818 0.818 CB 1.124 9 residues pruned to eliminate duplicates Z: 7 8.884 2.011 0.260 0.819 1.000 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 8 11.702 2.003 0.395 0.872 1.000 0.571 CB 1.154 8 residues pruned to eliminate duplicates Z: 7 4.808 1.966 0.363 0.782 0.667 0.500 CB 0.857 7 residues pruned to eliminate duplicates Z: 8 8.897 1.916 0.227 0.668 1.000 0.714 CB 1.224 8 residues pruned to eliminate duplicates Z: 15 5.220 1.719 0.246 0.480 0.857 0.500 CB 0.776 13 residues pruned to eliminate duplicates Z: 9 4.728 1.830 0.509 0.618 0.625 0.375 CB 0.866 9 residues pruned to eliminate duplicates Z: 9 5.637 1.673 0.123 0.703 1.000 0.625 CB 0.882 8 residues pruned to eliminate duplicates Z: 6 7.957 1.839 0.422 0.875 1.000 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 6 8.455 1.825 0.417 0.867 1.000 0.800 CB 1.069 8 residues pruned to eliminate duplicates Z: 6 7.903 1.822 0.621 0.871 1.000 1.000 CB 0.873 6 residues pruned to eliminate duplicates Z: 12 10.738 1.918 0.369 0.447 1.000 0.545 CB 1.303 12 residues pruned to eliminate duplicates Z: 9 13.832 2.016 0.388 0.574 1.000 0.750 CA 1.627 9 residues pruned to eliminate duplicates Z: 13 10.220 1.884 0.275 0.439 0.917 0.417 CB 1.427 13 residues pruned to eliminate duplicates Z: 14 10.178 1.749 0.502 0.406 0.923 0.462 CB 1.284 14 residues pruned to eliminate duplicates Z: 9 6.412 1.964 0.389 0.248 0.750 0.500 CB 1.481 9 residues pruned to eliminate duplicates Z: 23 12.814 1.757 0.660 0.354 0.818 0.455 CB 1.340 25 residues pruned to eliminate duplicates Z: 6 3.272 1.648 0.198 0.407 0.800 0.600 CA 1.021 6 residues pruned to eliminate duplicates Z: 22 16.183 1.929 0.466 0.478 0.857 0.619 CB 1.490 22 residues pruned to eliminate duplicates Z: 18 19.585 2.139 0.416 0.569 0.882 0.706 CB 1.662 17 residues pruned to eliminate duplicates Z: 13 19.620 2.106 0.394 0.678 1.000 0.333 CB 1.638 13 residues pruned to eliminate duplicates Z: 20 18.758 2.031 0.499 0.511 0.895 0.579 CB 1.563 18 residues pruned to eliminate duplicates Z: 12 17.144 1.906 0.498 0.912 1.000 0.727 CB 1.281 12 residues pruned to eliminate duplicates Z: 12 15.878 1.848 0.524 0.757 0.909 0.545 CA 1.488 12 residues pruned to eliminate duplicates Z: 19 16.211 2.073 0.402 0.553 0.833 0.556 CB 1.498 19 residues pruned to eliminate duplicates Z: 21 17.594 1.971 0.533 0.482 0.850 0.550 CB 1.561 20 residues pruned to eliminate duplicates Z: 12 17.963 1.966 0.646 0.816 0.909 0.636 CB 1.399 12 residues pruned to eliminate duplicates Z: 18 18.786 2.115 0.483 0.583 0.882 0.588 CB 1.521 18 residues pruned to eliminate duplicates Z: 19 17.685 2.048 0.356 0.561 0.944 0.611 CB 1.497 21 residues pruned to eliminate duplicates Z: 11 21.147 1.974 0.790 0.816 1.000 0.800 CA 1.439 12 residues pruned to eliminate duplicates Z: 10 16.393 1.778 0.862 0.759 1.000 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 13 13.071 1.817 0.485 0.459 0.917 0.500 CB 1.590 13 residues pruned to eliminate duplicates Z: 7 9.134 1.924 0.788 0.695 0.667 0.167 CB 1.360 7 residues pruned to eliminate duplicates Z: 7 8.963 1.999 0.696 0.701 0.667 0.167 CB 1.348 7 residues pruned to eliminate duplicates Z: 17 12.445 1.922 0.513 0.350 0.875 0.500 CB 1.439 17 residues pruned to eliminate duplicates Z: 17 11.531 1.941 0.390 0.434 0.875 0.625 CB 1.307 17 residues pruned to eliminate duplicates Z: 14 14.715 2.039 0.632 0.457 0.846 0.385 CB 1.515 15 residues pruned to eliminate duplicates Z: 6 4.399 1.584 0.651 0.223 0.800 0.200 CA 1.301 6 residues pruned to eliminate duplicates Z: 19 14.044 1.894 0.633 0.426 0.889 0.333 CB 1.300 19 residues pruned to eliminate duplicates Z: 17 13.471 1.949 0.560 0.423 0.812 0.312 CB 1.477 17 residues pruned to eliminate duplicates Z: 20 10.286 1.831 0.466 0.372 0.842 0.368 CB 1.197 20 residues pruned to eliminate duplicates Z: 16 16.228 1.979 0.556 0.433 0.933 0.400 CB 1.562 16 residues pruned to eliminate duplicates Z: 17 14.949 1.962 0.492 0.405 0.938 0.375 CB 1.504 17 residues pruned to eliminate duplicates Z: 9 9.596 1.863 0.235 0.833 0.875 0.750 CB 1.265 9 residues pruned to eliminate duplicates Z: 39 15.429 1.749 0.580 0.471 0.895 0.474 CB 1.042 54 residues pruned to eliminate duplicates Z: 13 10.122 1.614 0.367 0.926 1.000 0.917 CB 0.929 13 residues pruned to eliminate duplicates Z: 13 15.104 1.867 0.476 0.862 1.000 0.833 CB 1.162 13 residues pruned to eliminate duplicates Z: 12 17.047 1.913 0.635 0.842 1.000 0.818 CB 1.225 12 residues pruned to eliminate duplicates Z: 14 10.800 1.757 0.540 0.770 0.846 0.538 CB 1.030 14 residues pruned to eliminate duplicates Z: 14 14.592 1.819 0.561 0.760 0.923 0.846 CB 1.225 14 residues pruned to eliminate duplicates Z: 28 14.279 1.730 0.567 0.488 0.889 0.556 CB 1.155 32 residues pruned to eliminate duplicates Z: 12 17.278 1.900 0.680 0.847 1.000 1.000 CB 1.212 12 residues pruned to eliminate duplicates Z: 13 15.690 1.853 0.579 0.887 1.000 0.917 CB 1.115 13 residues pruned to eliminate duplicates Z: 30 17.276 1.759 0.602 0.514 0.897 0.552 CB 1.252 30 residues pruned to eliminate duplicates Z: 9 6.021 1.813 0.538 0.499 0.875 0.625 CB 0.874 9 residues pruned to eliminate duplicates Z: 6 5.639 1.689 0.518 0.246 1.000 0.400 CB 1.318 Z: 6 3.890 1.587 0.552 0.550 0.800 0.600 N 0.841 Z: 6 2.885 1.460 0.056 0.737 0.800 0.400 CB 0.846 4 residues pruned to eliminate duplicates Z: 7 2.411 1.314 0.291 0.519 1.000 0.167 CB 0.569 7 residues pruned to eliminate duplicates Z: 14 11.844 1.935 0.455 0.681 0.769 0.308 CB 1.284 14 residues pruned to eliminate duplicates Z: 12 22.296 2.099 0.758 0.891 1.000 0.727 CB 1.310 14 residues pruned to eliminate duplicates Z: 12 21.067 2.115 0.686 0.911 1.000 0.909 CB 1.262 12 residues pruned to eliminate duplicates Z: 12 20.067 2.010 0.947 0.901 1.000 0.727 CB 1.103 12 residues pruned to eliminate duplicates Z: 13 16.355 2.045 0.734 0.792 0.833 0.500 CB 1.236 13 residues pruned to eliminate duplicates Z: 12 21.356 2.063 0.913 0.913 1.000 0.545 CB 1.155 12 residues pruned to eliminate duplicates Z: 13 20.700 2.002 1.103 0.898 1.000 0.500 CB 1.015 13 residues pruned to eliminate duplicates Z: 13 18.907 2.019 0.883 0.812 0.917 0.500 CB 1.194 13 residues pruned to eliminate duplicates Z: 12 21.146 2.073 0.839 0.916 1.000 0.636 CB 1.181 12 residues pruned to eliminate duplicates Z: 16 17.780 1.904 0.732 0.758 0.933 0.600 CB 1.186 16 residues pruned to eliminate duplicates Z: 12 23.117 2.130 0.773 0.913 1.000 0.909 CB 1.306 12 residues pruned to eliminate duplicates Z: 15 17.880 2.060 0.542 0.648 0.929 0.429 CA 1.412 14 residues pruned to eliminate duplicates Z: 14 22.024 1.993 0.727 0.870 1.000 0.692 CB 1.295 15 residues pruned to eliminate duplicates Z: 15 17.371 1.901 0.473 0.773 1.000 0.714 CB 1.302 15 residues pruned to eliminate duplicates Z: 15 17.043 2.094 0.408 0.672 0.929 0.571 CA 1.419 16 residues pruned to eliminate duplicates Z: 14 15.696 1.912 0.477 0.774 1.000 0.692 CB 1.211 14 residues pruned to eliminate duplicates Z: 15 18.279 2.011 0.468 0.648 1.000 0.571 CA 1.442 15 residues pruned to eliminate duplicates Z: 14 20.457 2.073 0.559 0.685 1.000 0.615 CA 1.481 14 residues pruned to eliminate duplicates Z: 12 21.579 2.213 0.690 0.770 0.909 0.636 CA 1.506 12 residues pruned to eliminate duplicates Z: 15 17.916 1.992 0.571 0.688 0.929 0.500 CB 1.387 15 residues pruned to eliminate duplicates Z: 16 17.074 2.014 0.684 0.623 0.933 0.333 CB 1.240 16 residues pruned to eliminate duplicates Z: 15 16.812 1.965 0.652 0.672 0.857 0.500 CB 1.378 15 residues pruned to eliminate duplicates Z: 15 18.144 1.983 0.688 0.744 0.929 0.500 CB 1.254 15 residues pruned to eliminate duplicates Z: 13 6.007 1.699 0.194 0.319 0.917 0.583 CA 1.138 22 residues pruned to eliminate duplicates Z: 9 8.912 1.668 0.284 0.859 0.875 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 9 10.648 1.639 0.513 0.766 1.000 0.375 CB 1.199 9 residues pruned to eliminate duplicates Z: 8 7.387 1.712 0.277 0.747 0.714 0.143 CA 1.434 8 residues pruned to eliminate duplicates Z: 7 8.059 1.774 0.443 0.671 0.833 0.833 CA 1.317 7 residues pruned to eliminate duplicates Z: 7 12.747 1.851 0.412 0.827 1.000 0.833 CB 1.501 7 residues pruned to eliminate duplicates Z: 8 12.820 1.756 0.411 0.853 1.000 0.714 CA 1.446 9 residues pruned to eliminate duplicates Z: 8 11.634 1.731 0.446 0.785 1.000 0.571 CA 1.368 8 residues pruned to eliminate duplicates Z: 17 20.738 2.051 0.371 0.920 1.000 0.938 CA 1.298 17 residues pruned to eliminate duplicates Z: 17 17.182 1.952 0.412 0.643 1.000 0.750 CA 1.364 14 residues pruned to eliminate duplicates Z: 16 25.057 1.935 0.835 0.894 1.000 0.733 CA 1.307 19 residues pruned to eliminate duplicates Z: 18 22.960 2.033 0.515 0.942 1.000 0.706 CA 1.254 18 residues pruned to eliminate duplicates Z: 15 22.508 2.039 0.809 0.743 1.000 0.500 CA 1.312 14 residues pruned to eliminate duplicates Z: 18 27.933 2.034 0.732 0.904 0.941 0.706 CB 1.455 20 residues pruned to eliminate duplicates Z: 13 24.852 2.037 0.822 0.894 1.000 0.667 CB 1.387 13 residues pruned to eliminate duplicates Z: 14 25.973 2.068 0.953 0.802 1.000 0.692 CA 1.370 14 residues pruned to eliminate duplicates Z: 21 26.651 1.940 0.678 0.790 1.000 0.550 CA 1.419 21 residues pruned to eliminate duplicates Z: 18 24.868 2.042 0.642 0.924 1.000 0.765 CA 1.263 18 residues pruned to eliminate duplicates Z: 17 32.756 2.048 0.969 0.927 1.000 0.625 CB 1.423 18 residues pruned to eliminate duplicates Z: 19 31.867 1.974 1.037 0.916 1.000 0.722 CA 1.319 17 residues pruned to eliminate duplicates Z: 18 32.626 2.018 0.985 0.942 1.000 0.706 CA 1.370 18 residues pruned to eliminate duplicates Z: 18 31.476 2.007 0.983 0.940 1.000 0.529 CA 1.332 18 residues pruned to eliminate duplicates Z: 17 17.414 1.950 0.797 0.661 0.812 0.500 CB 1.317 17 residues pruned to eliminate duplicates Z: 17 16.187 1.861 0.727 0.603 0.875 0.500 CB 1.305 17 residues pruned to eliminate duplicates Z: 12 6.238 1.852 0.317 0.308 0.727 0.545 N 1.311 12 residues pruned to eliminate duplicates Z: 15 9.765 1.935 0.452 0.309 0.857 0.571 CB 1.340 14 residues pruned to eliminate duplicates Z: 7 5.353 1.754 0.283 0.513 0.833 0.667 N 1.150 7 residues pruned to eliminate duplicates Z: 7 9.282 2.075 0.259 0.406 1.000 0.500 CB 1.600 7 residues pruned to eliminate duplicates Z: 11 12.366 2.007 0.553 0.472 0.900 0.600 CB 1.434 11 residues pruned to eliminate duplicates Z: 9 12.299 1.786 0.716 0.596 1.000 0.375 CB 1.295 8 residues pruned to eliminate duplicates 8 1.974 1.275 0.742 0.726 1.000 0.429 CB 0.274 ? Z: 9 5.623 1.365 0.594 0.494 0.875 0.500 CA 1.050 9 residues pruned to eliminate duplicates Z: 20 12.232 1.884 0.412 0.364 0.895 0.526 CB 1.365 20 residues pruned to eliminate duplicates Z: 23 12.075 1.903 0.346 0.328 0.864 0.455 CB 1.405 23 residues pruned to eliminate duplicates Z: 20 11.795 1.950 0.326 0.337 0.895 0.579 CB 1.398 20 residues pruned to eliminate duplicates Z: 25 9.061 1.706 0.376 0.332 0.792 0.375 CB 1.196 25 residues pruned to eliminate duplicates Z: 19 13.116 2.000 0.303 0.371 0.889 0.556 CB 1.532 19 residues pruned to eliminate duplicates Z: 18 12.318 2.047 0.252 0.390 0.824 0.529 N 1.590 18 residues pruned to eliminate duplicates Z: 26 10.070 1.817 0.390 0.278 0.760 0.480 CB 1.349 35 residues pruned to eliminate duplicates Z: 7 4.685 1.654 0.521 0.501 1.000 0.833 CB 0.759 7 residues pruned to eliminate duplicates Z: 19 11.048 1.895 0.208 0.370 0.889 0.444 CB 1.471 18 residues pruned to eliminate duplicates Z: 6 6.881 1.630 0.972 0.296 1.000 0.600 CB 1.203 Z: 6 5.501 1.916 0.555 0.545 1.000 0.600 CB 0.790 6 residues pruned to eliminate duplicates Z: 16 7.980 1.746 0.507 0.448 0.800 0.400 CB 1.033 16 residues pruned to eliminate duplicates Z: 16 11.141 1.855 0.679 0.657 0.867 0.467 CB 0.922 16 residues pruned to eliminate duplicates Z: 9 8.869 2.039 0.582 0.803 1.000 0.500 CB 0.746 10 residues pruned to eliminate duplicates Z: 11 10.373 1.840 0.700 0.765 0.900 0.300 CB 0.921 10 residues pruned to eliminate duplicates Z: 10 12.582 1.908 0.834 0.790 1.000 0.444 CB 0.930 10 residues pruned to eliminate duplicates Z: 8 10.120 1.729 0.745 0.730 1.000 0.286 CB 1.030 7 residues pruned to eliminate duplicates Z: 9 4.364 1.630 0.885 0.544 0.500 0.250 CB 0.962 9 residues pruned to eliminate duplicates 327 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 7 D: 7 E: 9 F: 10 G: 10 H: 18 I: 10 J: 6 K: 19 L: 18 M: 16 N: 39 O: 8 P: 7 Q: 13 R: 15 S: 8 T: 8 U: 19 V: 13 W: 22 X: 27 CC for partial structure against native data = 25.48 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.415, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.551, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3195 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 608 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 17.397 2.025 0.681 0.781 0.846 0.538 CB 1.308 B: 11 18.227 2.062 0.477 0.820 1.000 0.500 CA 1.433 C: 8 12.871 1.852 0.624 0.867 1.000 1.000 CB 1.183 D: 14 10.629 1.935 -0.092 0.821 1.000 0.923 CA 1.269 14 residues pruned to eliminate duplicates E: 12 6.526 1.807 0.289 0.364 0.909 0.636 N 1.075 F: 16 21.156 1.994 0.409 0.869 1.000 0.733 CB 1.421 G: 11 20.933 2.047 0.785 0.823 1.000 0.900 CA 1.369 11 residues pruned to eliminate duplicates H: 8 12.965 1.965 0.165 0.883 1.000 1.000 CB 1.548 9 residues pruned to eliminate duplicates I: 18 24.351 2.000 0.535 0.928 0.941 0.765 CA 1.432 16 residues pruned to eliminate duplicates J: 15 19.578 1.872 0.459 0.911 1.000 0.857 CA 1.359 13 residues pruned to eliminate duplicates K: 14 21.018 2.062 0.329 0.895 1.000 0.692 CB 1.525 L: 7 8.458 2.096 -0.114 0.859 0.833 0.833 CB 1.641 7 residues pruned to eliminate duplicates M: 7 8.434 1.703 0.445 0.876 1.000 0.833 CB 1.017 N: 8 10.916 1.652 1.074 0.763 1.000 0.429 CB 0.954 O: 17 19.800 1.910 0.518 0.865 0.938 0.625 CA 1.334 17 residues pruned to eliminate duplicates P: 7 8.745 1.828 0.538 0.491 0.833 0.333 N 1.537 Q: 14 15.527 2.008 0.372 0.786 0.769 0.615 CA 1.581 14 residues pruned to eliminate duplicates R: 7 4.741 1.603 0.421 0.451 0.833 0.667 CB 1.071 S: 10 19.325 2.116 0.657 0.860 1.000 0.667 CA 1.351 10 residues pruned to eliminate duplicates T: 9 13.272 1.947 0.350 0.795 1.000 0.750 CB 1.379 7 residues pruned to eliminate duplicates U: 10 4.573 1.636 0.388 0.233 0.778 0.667 N 1.178 8 residues pruned to eliminate duplicates V: 12 12.913 1.845 0.658 0.781 0.909 0.636 CA 1.093 11 residues pruned to eliminate duplicates W: 15 18.284 1.851 0.766 0.787 1.000 0.714 CA 1.161 14 residues pruned to eliminate duplicates X: 17 15.855 2.083 0.369 0.561 0.875 0.625 CB 1.497 8 residues pruned to eliminate duplicates Y: 11 16.704 1.985 0.437 0.861 1.000 0.800 CA 1.360 11 residues pruned to eliminate duplicates Z: 10 9.012 1.667 0.419 0.436 1.000 0.556 CB 1.357 7 residues pruned to eliminate duplicates Z: 19 27.776 1.972 0.658 0.933 1.000 0.889 CA 1.397 14 residues pruned to eliminate duplicates Z: 13 15.719 2.103 0.233 0.920 1.000 0.750 CA 1.232 13 residues pruned to eliminate duplicates Z: 11 16.856 2.046 0.571 0.820 1.000 0.800 CA 1.256 11 residues pruned to eliminate duplicates Z: 9 15.557 1.924 0.537 0.844 1.000 0.750 CB 1.384 9 residues pruned to eliminate duplicates Z: 14 18.111 1.978 0.822 0.905 0.923 0.615 CB 1.074 Z: 10 10.747 1.841 0.605 0.728 0.778 0.556 CB 1.269 10 residues pruned to eliminate duplicates Z: 8 8.001 1.810 0.012 0.899 0.857 0.714 CB 1.376 Z: 12 15.695 1.748 0.592 0.823 1.000 0.636 CA 1.286 12 residues pruned to eliminate duplicates Z: 8 7.220 1.804 0.449 0.470 0.857 0.429 N 1.256 Z: 13 22.639 2.118 0.566 0.845 1.000 0.750 CB 1.464 15 residues pruned to eliminate duplicates Z: 10 20.288 2.096 0.865 0.745 1.000 0.667 CA 1.389 12 residues pruned to eliminate duplicates Z: 10 6.100 1.647 1.204 0.264 0.667 0.444 N 1.100 Z: 8 12.320 1.892 0.134 0.882 1.000 0.857 O 1.571 8 residues pruned to eliminate duplicates Z: 17 19.104 1.899 0.480 0.869 0.938 0.688 CA 1.324 17 residues pruned to eliminate duplicates Z: 9 15.909 1.894 0.534 0.872 1.000 0.875 CB 1.411 10 residues pruned to eliminate duplicates Z: 14 21.488 2.053 0.531 0.832 1.000 0.538 CB 1.423 14 residues pruned to eliminate duplicates Z: 9 9.127 1.827 0.043 0.860 0.875 0.750 O 1.422 9 residues pruned to eliminate duplicates Z: 10 21.388 2.082 0.874 0.866 0.889 0.778 CB 1.505 10 residues pruned to eliminate duplicates Z: 7 13.811 2.069 0.399 0.863 1.000 0.833 CB 1.429 7 residues pruned to eliminate duplicates Z: 14 17.283 1.967 0.550 0.740 0.923 0.692 CB 1.374 14 residues pruned to eliminate duplicates Z: 6 4.538 1.683 0.312 0.828 1.000 0.600 CB 0.692 Z: 14 6.351 1.693 0.467 0.560 0.846 0.615 CB 0.790 Z: 13 22.668 2.084 0.746 0.850 0.917 0.500 CB 1.453 13 residues pruned to eliminate duplicates Z: 7 11.505 2.008 0.444 0.859 0.833 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 11 8.373 1.670 0.169 0.781 0.900 0.900 CB 1.177 10 residues pruned to eliminate duplicates Z: 12 13.843 1.978 0.557 0.448 0.909 0.455 CA 1.574 12 residues pruned to eliminate duplicates Z: 6 3.943 1.821 0.457 0.627 0.800 0.600 CB 0.737 6 residues pruned to eliminate duplicates Z: 7 4.320 1.938 0.058 0.782 1.000 0.833 CB 0.671 Z: 8 6.946 1.934 0.661 0.461 1.000 0.714 CB 0.850 7 residues pruned to eliminate duplicates Z: 8 10.151 1.744 0.558 0.813 1.000 0.714 CB 1.075 6 residues pruned to eliminate duplicates Z: 9 11.728 1.802 0.228 0.865 1.000 0.625 CB 1.374 Z: 6 7.253 2.026 0.518 0.445 1.000 0.400 CB 1.117 7 residues pruned to eliminate duplicates Z: 17 9.384 1.822 0.313 0.426 0.875 0.438 CB 1.210 Z: 10 14.310 2.027 0.696 0.634 0.889 0.444 CA 1.376 10 residues pruned to eliminate duplicates Z: 12 20.109 1.955 0.880 0.790 1.000 0.545 CA 1.279 10 residues pruned to eliminate duplicates Z: 6 6.075 2.008 0.036 0.800 0.800 0.800 CB 1.256 6 residues pruned to eliminate duplicates Z: 17 21.227 2.032 0.518 0.921 1.000 0.875 CA 1.211 16 residues pruned to eliminate duplicates Z: 10 6.622 1.853 0.269 0.475 0.778 0.444 CA 1.238 Z: 12 20.272 2.102 1.005 0.926 1.000 0.909 CB 1.018 14 residues pruned to eliminate duplicates Z: 9 9.079 1.950 1.025 0.794 0.875 0.625 CB 0.718 8 residues pruned to eliminate duplicates Z: 14 15.392 1.949 0.377 0.823 1.000 0.692 CB 1.202 14 residues pruned to eliminate duplicates Z: 14 16.610 1.976 0.570 0.907 0.923 0.923 CB 1.144 13 residues pruned to eliminate duplicates Z: 11 12.703 1.937 0.578 0.839 0.800 0.600 CA 1.226 11 residues pruned to eliminate duplicates Z: 7 7.843 1.756 0.383 0.769 1.000 0.667 CB 1.039 Z: 12 24.252 2.064 0.792 0.863 1.000 1.000 CA 1.450 12 residues pruned to eliminate duplicates Z: 9 13.675 1.922 0.421 0.849 1.000 0.875 CA 1.312 9 residues pruned to eliminate duplicates Z: 18 29.588 2.036 0.838 0.930 0.941 0.765 CA 1.425 21 residues pruned to eliminate duplicates Z: 12 6.781 1.889 0.219 0.375 0.818 0.545 CB 1.239 Z: 8 2.219 1.306 0.296 0.274 0.714 0.143 CB 0.896 Z: 8 2.908 1.627 0.478 0.284 0.571 0.286 N 1.020 Z: 10 4.132 1.686 0.197 0.526 0.889 0.556 CB 0.748 9 residues pruned to eliminate duplicates Z: 13 18.660 2.129 0.657 0.893 0.833 0.750 CA 1.316 13 residues pruned to eliminate duplicates Z: 12 4.462 1.658 0.297 0.269 0.818 0.455 CB 0.994 Z: 8 7.079 1.739 0.036 0.697 1.000 0.714 CB 1.241 8 residues pruned to eliminate duplicates Z: 7 4.184 1.596 -0.014 0.401 1.000 0.333 CB 1.204 4 residues pruned to eliminate duplicates Z: 9 3.454 1.919 0.006 0.211 0.750 0.250 CB 1.186 9 residues pruned to eliminate duplicates Z: 19 22.634 1.950 0.526 0.923 1.000 0.778 CA 1.260 19 residues pruned to eliminate duplicates Z: 9 6.848 1.835 0.391 0.342 1.000 0.625 CB 1.126 Z: 6 3.579 1.743 -0.058 0.502 1.000 0.400 CB 0.972 6 residues pruned to eliminate duplicates Z: 8 9.012 1.568 0.570 0.888 1.000 0.571 CA 0.997 Z: 11 6.912 1.668 0.418 0.397 0.900 0.600 CB 1.145 Z: 13 15.993 2.083 0.608 0.944 1.000 1.000 CB 0.955 12 residues pruned to eliminate duplicates Z: 16 9.826 1.713 0.605 0.500 0.667 0.600 CB 1.384 16 residues pruned to eliminate duplicates Z: 9 6.612 1.746 0.254 0.416 1.000 0.500 CB 1.165 11 residues pruned to eliminate duplicates Z: 20 14.387 1.879 0.426 0.409 0.895 0.474 CB 1.515 21 residues pruned to eliminate duplicates Z: 7 6.131 1.714 0.219 0.778 0.833 0.833 CA 1.125 Z: 15 16.503 1.864 0.367 0.814 1.000 0.786 CA 1.317 13 residues pruned to eliminate duplicates Z: 8 4.812 1.435 0.363 0.754 1.000 0.571 CB 0.741 8 residues pruned to eliminate duplicates Z: 7 6.393 1.653 0.565 0.784 0.833 0.667 N 0.944 7 residues pruned to eliminate duplicates Z: 8 3.047 1.653 0.175 0.471 0.714 0.571 CB 0.855 Z: 7 11.139 1.913 0.092 0.889 1.000 1.000 CB 1.568 7 residues pruned to eliminate duplicates Z: 9 13.453 1.711 0.674 0.811 1.000 1.000 CB 1.266 8 residues pruned to eliminate duplicates Z: 9 4.918 1.556 0.724 0.805 0.750 0.625 CB 0.662 Z: 10 3.443 1.536 0.259 0.593 0.889 0.556 CB 0.611 Z: 9 10.108 1.918 0.536 0.724 0.875 0.875 CB 1.132 9 residues pruned to eliminate duplicates Z: 12 12.666 1.895 0.684 0.652 0.818 0.364 CB 1.269 12 residues pruned to eliminate duplicates Z: 14 16.228 1.913 0.448 0.899 1.000 0.846 CB 1.161 14 residues pruned to eliminate duplicates Z: 6 6.198 1.882 0.120 0.845 1.000 1.000 CB 0.978 5 residues pruned to eliminate duplicates Z: 18 24.575 2.013 0.736 0.888 0.882 0.706 CA 1.393 18 residues pruned to eliminate duplicates Z: 11 8.437 1.670 0.392 0.491 0.900 0.600 CB 1.287 9 residues pruned to eliminate duplicates Z: 20 21.454 1.708 0.906 0.827 0.947 0.737 CB 1.202 15 residues pruned to eliminate duplicates Z: 9 9.501 1.938 0.398 0.463 0.875 0.500 CB 1.471 10 residues pruned to eliminate duplicates Z: 10 6.749 1.719 0.468 0.520 0.889 0.444 CB 0.984 8 residues pruned to eliminate duplicates Z: 8 7.088 1.724 0.249 0.766 1.000 0.714 CB 0.982 8 residues pruned to eliminate duplicates Z: 7 2.248 1.540 0.082 0.240 0.833 0.667 CB 0.893 Z: 19 11.905 1.714 0.652 0.373 0.889 0.444 CB 1.277 9 residues pruned to eliminate duplicates Z: 9 9.616 1.924 0.353 0.525 1.000 0.875 N 1.274 9 residues pruned to eliminate duplicates Z: 9 9.314 1.843 0.286 0.810 0.875 0.875 CA 1.213 7 residues pruned to eliminate duplicates Z: 7 9.445 2.000 0.869 0.779 0.833 0.667 CB 0.968 14 residues pruned to eliminate duplicates Z: 8 8.296 1.642 0.538 0.691 0.857 0.714 N 1.216 7 residues pruned to eliminate duplicates Z: 9 5.658 1.761 0.062 0.417 1.000 0.750 CB 1.166 9 residues pruned to eliminate duplicates Z: 10 12.449 1.742 0.331 0.852 1.000 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 15 20.938 1.873 0.816 0.805 1.000 0.714 CA 1.261 16 residues pruned to eliminate duplicates Z: 19 23.225 1.965 0.493 0.918 1.000 0.889 CA 1.316 19 residues pruned to eliminate duplicates Z: 9 5.208 1.498 0.289 0.514 1.000 0.750 CB 0.940 5 residues pruned to eliminate duplicates Z: 13 8.469 1.838 0.543 0.326 0.833 0.333 CB 1.252 11 residues pruned to eliminate duplicates Z: 7 4.924 1.897 0.563 0.394 0.833 0.500 CB 0.910 7 residues pruned to eliminate duplicates Z: 7 4.729 1.700 0.291 0.504 1.000 0.667 CB 0.877 Z: 12 12.427 1.923 0.244 0.868 1.000 0.909 CA 1.145 12 residues pruned to eliminate duplicates Z: 13 14.327 1.999 0.445 0.916 1.000 0.917 CB 1.011 13 residues pruned to eliminate duplicates Z: 8 5.116 1.757 0.122 0.478 0.857 0.571 CB 1.170 Z: 15 16.859 1.900 0.368 0.818 1.000 0.786 CB 1.316 14 residues pruned to eliminate duplicates Z: 10 10.182 1.842 0.445 0.729 0.889 0.556 CB 1.167 10 residues pruned to eliminate duplicates Z: 6 2.345 1.578 0.079 0.338 0.800 0.400 CB 0.919 Z: 13 4.917 1.738 0.265 0.350 0.667 0.417 CB 1.139 13 residues pruned to eliminate duplicates Z: 11 5.358 1.719 0.144 0.329 0.800 0.500 N 1.301 Z: 19 35.391 1.929 1.083 0.920 1.000 0.667 CB 1.461 19 residues pruned to eliminate duplicates Z: 10 4.750 1.606 0.456 0.377 0.778 0.444 CB 0.993 Z: 15 12.811 2.146 0.271 0.437 0.857 0.571 CA 1.563 16 residues pruned to eliminate duplicates Z: 8 6.421 1.704 0.662 0.778 0.857 0.429 CB 0.782 8 residues pruned to eliminate duplicates Z: 11 14.167 1.679 0.735 0.794 0.900 0.600 CB 1.320 8 residues pruned to eliminate duplicates Z: 13 3.593 1.730 0.275 0.257 0.667 0.417 CB 0.932 13 residues pruned to eliminate duplicates Z: 7 5.139 1.713 0.289 0.817 1.000 1.000 CB 0.722 6 residues pruned to eliminate duplicates Z: 12 9.284 1.726 0.167 0.592 1.000 0.818 CB 1.273 7 residues pruned to eliminate duplicates Z: 11 8.461 1.690 0.419 0.574 0.900 0.600 CB 1.154 14 residues pruned to eliminate duplicates Z: 8 3.946 1.605 0.263 0.851 1.000 0.714 CB 0.545 Z: 9 4.891 1.791 0.335 0.426 1.000 0.875 CB 0.781 9 residues pruned to eliminate duplicates Z: 16 8.191 1.813 0.293 0.334 0.800 0.533 CB 1.351 16 residues pruned to eliminate duplicates Z: 12 10.049 1.783 0.499 0.693 0.818 0.636 CB 1.161 11 residues pruned to eliminate duplicates Z: 16 17.183 2.152 0.395 0.588 0.867 0.667 CB 1.568 18 residues pruned to eliminate duplicates Z: 16 10.261 1.781 0.473 0.533 0.867 0.600 CB 1.129 17 residues pruned to eliminate duplicates Z: 14 5.134 1.799 0.510 0.398 0.846 0.615 CB 0.690 14 residues pruned to eliminate duplicates Z: 7 2.804 1.723 0.201 0.362 0.667 0.500 CB 0.962 7 residues pruned to eliminate duplicates Z: 8 5.164 1.580 0.391 0.823 0.857 0.714 CB 0.783 7 residues pruned to eliminate duplicates Z: 18 10.284 1.728 0.284 0.452 0.941 0.353 CB 1.254 16 residues pruned to eliminate duplicates Z: 6 3.445 1.678 -0.049 0.489 1.000 0.400 CB 0.977 Z: 13 20.314 1.970 1.078 0.911 1.000 0.750 CB 1.015 13 residues pruned to eliminate duplicates Z: 12 9.142 1.693 0.416 0.568 0.818 0.636 CB 1.315 12 residues pruned to eliminate duplicates Z: 8 4.433 1.601 0.514 0.423 0.857 0.429 CB 0.874 Z: 11 4.600 1.488 0.409 0.372 0.900 0.200 O 0.884 10 residues pruned to eliminate duplicates 9 1.469 1.472 -0.171 0.283 0.625 0.500 CB 0.869 ? 8 1.709 1.378 0.108 0.314 0.714 0.714 N 0.728 ? Z: 11 2.716 1.559 -0.096 0.317 0.800 0.300 CB 0.932 Z: 7 5.707 1.824 0.177 0.638 1.000 0.500 CB 0.954 6 residues pruned to eliminate duplicates Z: 11 8.828 1.752 0.555 0.374 0.900 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 7 8.302 2.015 0.182 0.450 1.000 0.333 N 1.498 7 residues pruned to eliminate duplicates Z: 18 27.304 1.989 0.896 0.909 0.941 0.588 CB 1.324 19 residues pruned to eliminate duplicates Z: 8 8.188 1.885 0.465 0.439 0.857 0.714 CA 1.392 8 residues pruned to eliminate duplicates Z: 11 14.381 1.703 0.818 0.833 0.900 0.800 CA 1.224 11 residues pruned to eliminate duplicates Z: 9 10.083 1.660 0.311 0.870 1.000 0.625 CB 1.196 9 residues pruned to eliminate duplicates Z: 8 11.521 1.581 0.744 0.809 1.000 0.714 CB 1.207 8 residues pruned to eliminate duplicates Z: 8 2.544 1.536 0.091 0.434 0.714 0.429 CB 0.860 7 residues pruned to eliminate duplicates Z: 6 2.339 1.206 0.376 0.459 0.800 0.600 N 0.822 Z: 6 5.052 1.615 0.229 0.814 0.800 0.800 CA 1.083 6 residues pruned to eliminate duplicates Z: 12 15.539 1.720 0.810 0.896 0.909 0.909 CB 1.185 11 residues pruned to eliminate duplicates Z: 8 8.478 1.702 0.472 0.855 1.000 0.857 CB 0.944 8 residues pruned to eliminate duplicates 6 0.635 1.049 0.434 0.367 0.400 0.200 N 0.544 ? Z: 9 24.775 2.204 0.870 0.878 1.000 1.000 CA 1.543 10 residues pruned to eliminate duplicates Z: 14 18.699 2.016 0.604 0.898 1.000 0.923 CB 1.147 14 residues pruned to eliminate duplicates Z: 6 8.842 1.992 0.662 0.862 1.000 0.800 CB 0.877 6 residues pruned to eliminate duplicates Z: 6 2.804 1.571 0.548 0.480 0.800 0.600 CB 0.658 Z: 9 10.705 1.713 0.189 0.861 1.000 0.875 CB 1.365 9 residues pruned to eliminate duplicates Z: 10 9.119 1.678 0.282 0.594 1.000 0.667 CB 1.292 10 residues pruned to eliminate duplicates Z: 16 16.884 2.027 0.481 0.552 0.867 0.533 CB 1.592 15 residues pruned to eliminate duplicates Z: 7 4.701 1.411 0.397 0.374 1.000 0.667 CA 1.115 Z: 8 7.927 1.558 0.667 0.808 0.857 0.571 CA 1.028 8 residues pruned to eliminate duplicates 6 0.548 1.192 -0.154 0.298 0.800 0.600 CB 0.381 ? Z: 6 6.767 1.814 0.564 0.343 1.000 0.600 CB 1.264 Z: 8 3.951 1.683 0.065 0.646 0.714 0.286 CB 1.017 7 residues pruned to eliminate duplicates Z: 19 30.869 1.969 0.950 0.929 1.000 0.500 CB 1.326 18 residues pruned to eliminate duplicates Z: 6 4.369 1.404 0.448 0.699 1.000 0.800 CB 0.801 Z: 12 4.492 1.456 0.573 0.350 0.727 0.636 CB 0.957 12 residues pruned to eliminate duplicates Z: 9 9.096 1.937 0.382 0.546 0.875 0.750 N 1.312 9 residues pruned to eliminate duplicates Z: 6 5.605 1.709 0.315 0.698 1.000 0.600 CB 0.931 Z: 12 7.609 1.923 0.230 0.361 0.818 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 15 17.964 1.873 0.874 0.781 0.929 0.643 CB 1.150 15 residues pruned to eliminate duplicates Z: 8 9.881 1.868 0.516 0.874 0.857 0.429 CB 1.120 7 residues pruned to eliminate duplicates Z: 10 8.477 1.712 0.224 0.878 1.000 0.667 CB 0.978 10 residues pruned to eliminate duplicates Z: 9 3.846 1.437 0.432 0.280 0.875 0.625 CB 0.968 Z: 13 18.190 2.009 0.716 0.891 0.917 0.750 CB 1.195 13 residues pruned to eliminate duplicates Z: 6 3.285 1.778 0.095 0.299 0.800 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 18 26.260 1.933 0.772 0.927 1.000 0.588 CB 1.303 18 residues pruned to eliminate duplicates Z: 7 3.515 1.418 0.653 0.232 0.833 0.667 N 1.003 Z: 10 14.747 1.851 0.355 0.886 1.000 1.000 CB 1.415 10 residues pruned to eliminate duplicates Z: 8 5.051 1.379 0.531 0.455 0.857 0.571 N 1.104 Z: 11 13.641 1.859 0.886 0.854 0.800 0.700 CB 1.136 6 residues pruned to eliminate duplicates Z: 18 20.976 1.826 0.764 0.806 0.882 0.471 CA 1.370 18 residues pruned to eliminate duplicates Z: 6 2.808 1.444 0.081 0.504 0.800 0.400 CB 1.002 6 residues pruned to eliminate duplicates Z: 10 2.938 1.331 0.448 0.412 0.667 0.222 CB 0.835 Z: 11 3.615 1.387 0.332 0.292 0.800 0.400 N 0.977 6 1.749 1.226 0.472 0.274 0.600 0.600 N 0.933 ? Z: 8 3.300 1.497 0.177 0.343 0.857 0.714 CB 0.980 Z: 6 2.908 1.631 0.482 0.257 0.600 0.400 CB 1.184 Z: 11 5.053 1.804 0.338 0.336 0.800 0.400 CB 0.990 11 residues pruned to eliminate duplicates Z: 10 7.703 1.627 0.425 0.524 1.000 0.778 CB 1.082 10 residues pruned to eliminate duplicates Z: 9 3.807 1.618 0.228 0.321 0.750 0.500 CB 1.099 9 residues pruned to eliminate duplicates Z: 9 3.208 1.516 0.195 0.369 0.750 0.500 CB 0.961 Z: 7 2.797 1.364 0.240 0.460 0.833 0.500 CB 0.844 Z: 7 2.664 1.441 0.272 0.431 1.000 0.333 CB 0.638 Z: 6 2.357 1.193 1.015 0.450 0.800 0.400 N 0.577 Z: 8 2.547 1.435 -0.073 0.530 0.857 0.714 CB 0.819 8 1.738 1.080 0.665 0.293 0.571 0.429 CB 0.806 ? Z: 11 3.230 1.490 0.370 0.197 0.600 0.300 CA 1.196 11 residues pruned to eliminate duplicates Z: 9 7.551 1.622 0.445 0.405 1.000 0.375 N 1.258 6 residues pruned to eliminate duplicates Z: 10 9.003 1.818 0.324 0.727 0.778 0.556 CB 1.307 10 residues pruned to eliminate duplicates Z: 11 4.011 1.548 0.214 0.249 0.700 0.200 CB 1.287 11 residues pruned to eliminate duplicates Z: 8 3.821 1.555 0.169 0.326 0.857 0.571 CB 1.121 Z: 9 5.506 1.647 0.347 0.462 0.750 0.625 CB 1.217 9 residues pruned to eliminate duplicates 7 1.309 1.563 0.744 0.083 0.333 0.167 N 1.009 ? 6 1.455 1.233 0.085 0.424 0.800 0.400 CA 0.658 ? Z: 10 5.696 1.753 0.367 0.244 0.889 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 15 12.073 2.050 0.291 0.497 0.786 0.643 CA 1.556 15 residues pruned to eliminate duplicates Z: 9 5.373 1.877 0.835 0.548 0.750 0.500 CB 0.702 9 residues pruned to eliminate duplicates Z: 6 5.382 1.370 0.786 0.535 1.000 0.600 N 0.951 Z: 7 8.999 1.848 0.543 0.504 1.000 1.000 CB 1.284 8 residues pruned to eliminate duplicates Z: 18 28.749 1.997 0.831 0.907 0.941 0.471 CA 1.440 18 residues pruned to eliminate duplicates Z: 10 5.180 1.632 0.169 0.433 0.889 0.444 CA 1.092 19 residues pruned to eliminate duplicates Z: 16 11.946 1.757 0.397 0.727 0.867 0.667 CB 1.181 16 residues pruned to eliminate duplicates Z: 6 2.696 1.719 0.270 0.299 0.800 0.400 CA 0.864 Z: 12 7.221 1.693 0.498 0.606 0.909 0.636 CB 0.854 12 residues pruned to eliminate duplicates Z: 9 7.723 1.882 0.500 0.335 0.875 0.375 N 1.323 9 residues pruned to eliminate duplicates Z: 7 6.242 1.577 0.075 0.794 1.000 1.000 CA 1.162 7 residues pruned to eliminate duplicates Z: 8 2.788 1.277 0.215 0.386 0.714 0.429 N 1.073 Z: 7 2.012 1.114 0.520 0.334 0.667 0.667 O 0.872 Z: 13 6.791 1.664 0.430 0.597 0.750 0.333 CB 1.001 13 residues pruned to eliminate duplicates Z: 9 3.426 1.359 0.137 0.525 0.875 0.500 CB 0.874 Z: 16 26.536 1.991 0.962 0.919 0.933 0.600 CA 1.324 16 residues pruned to eliminate duplicates Z: 11 4.276 1.538 0.733 0.390 0.800 0.400 CB 0.712 Z: 11 3.098 1.665 -0.085 0.321 0.600 0.500 CB 1.306 11 residues pruned to eliminate duplicates Z: 6 4.566 1.635 0.826 0.393 0.800 0.400 N 0.957 6 residues pruned to eliminate duplicates Z: 17 8.733 1.587 0.291 0.513 0.938 0.625 CB 1.123 18 residues pruned to eliminate duplicates Z: 15 8.222 1.536 0.610 0.441 0.857 0.286 CB 1.102 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 7.970 1.880 0.262 0.461 0.889 0.778 CB 1.312 8 residues pruned to eliminate duplicates Z: 7 3.247 1.494 0.502 0.360 0.833 0.333 CB 0.824 8 residues pruned to eliminate duplicates Z: 6 5.020 1.382 0.606 0.464 1.000 0.400 CA 1.049 6 residues pruned to eliminate duplicates Z: 6 5.035 1.780 -0.129 0.639 1.000 0.800 CB 1.275 9 residues pruned to eliminate duplicates Z: 7 10.655 1.955 0.408 0.859 1.000 0.833 CB 1.162 8 residues pruned to eliminate duplicates Z: 7 10.937 1.855 0.457 0.875 1.000 0.833 CB 1.201 7 residues pruned to eliminate duplicates Z: 9 8.837 1.646 0.406 0.665 1.000 0.625 N 1.159 9 residues pruned to eliminate duplicates Z: 7 10.427 1.735 0.756 0.847 1.000 1.000 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 13.519 1.904 0.830 0.849 1.000 0.667 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 6.135 1.804 0.397 0.445 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 5.012 1.847 0.582 0.409 0.833 0.500 N 0.925 7 residues pruned to eliminate duplicates Z: 14 5.318 1.577 0.469 0.363 0.692 0.538 CB 1.066 14 residues pruned to eliminate duplicates Z: 15 5.898 1.759 0.637 0.342 0.643 0.429 N 1.011 15 residues pruned to eliminate duplicates Z: 15 6.976 1.827 0.587 0.310 0.643 0.429 CB 1.235 15 residues pruned to eliminate duplicates Z: 12 5.871 1.723 0.380 0.460 0.909 0.818 CB 0.853 12 residues pruned to eliminate duplicates Z: 9 3.700 1.756 -0.017 0.581 0.875 0.625 CB 0.801 9 residues pruned to eliminate duplicates Z: 9 5.580 1.766 0.098 0.570 0.875 0.750 CB 1.087 9 residues pruned to eliminate duplicates Z: 11 5.426 1.687 0.308 0.494 0.900 0.700 CB 0.869 11 residues pruned to eliminate duplicates Z: 11 5.998 1.737 0.298 0.439 0.800 0.600 CB 1.120 11 residues pruned to eliminate duplicates Z: 10 8.044 1.761 0.491 0.482 0.889 0.556 CB 1.170 12 residues pruned to eliminate duplicates Z: 10 11.403 1.661 0.495 0.828 1.000 0.556 CB 1.152 9 residues pruned to eliminate duplicates Z: 8 13.725 1.814 0.736 0.782 1.000 0.571 CB 1.285 8 residues pruned to eliminate duplicates Z: 11 11.008 1.800 0.469 0.682 1.000 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 10 17.565 1.842 0.754 0.696 1.000 0.444 CB 1.515 12 residues pruned to eliminate duplicates Z: 7 9.929 1.918 0.303 0.808 0.833 0.500 CB 1.488 7 residues pruned to eliminate duplicates Z: 10 11.677 1.844 0.386 0.753 1.000 0.778 CB 1.215 8 residues pruned to eliminate duplicates Z: 8 12.007 1.905 0.520 0.787 0.857 0.429 CB 1.421 8 residues pruned to eliminate duplicates Z: 11 13.044 1.826 0.449 0.880 0.900 0.800 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 12.981 2.055 0.421 0.754 0.900 0.600 CA 1.245 11 residues pruned to eliminate duplicates Z: 11 10.084 2.019 0.566 0.712 0.800 0.600 CA 1.040 11 residues pruned to eliminate duplicates Z: 12 17.024 1.910 0.879 0.741 0.909 0.636 CA 1.268 12 residues pruned to eliminate duplicates Z: 11 19.038 2.058 0.605 0.870 1.000 1.000 CA 1.330 11 residues pruned to eliminate duplicates Z: 11 12.306 1.983 0.790 0.808 0.800 0.800 CA 1.047 11 residues pruned to eliminate duplicates Z: 12 16.276 1.912 0.890 0.709 0.818 0.636 N 1.372 12 residues pruned to eliminate duplicates Z: 10 19.256 2.159 0.901 0.794 0.889 0.667 CA 1.359 10 residues pruned to eliminate duplicates Z: 10 25.744 2.167 0.921 0.862 1.000 0.778 CA 1.514 11 residues pruned to eliminate duplicates Z: 6 5.200 1.506 0.907 0.427 1.000 0.600 CA 0.874 6 residues pruned to eliminate duplicates Z: 13 5.758 1.730 0.470 0.349 0.833 0.583 CB 0.923 18 residues pruned to eliminate duplicates Z: 9 14.299 1.900 0.314 0.854 1.000 0.625 CB 1.496 15 residues pruned to eliminate duplicates Z: 10 9.824 1.728 0.010 0.897 1.000 0.889 O 1.343 9 residues pruned to eliminate duplicates Z: 8 8.674 1.857 0.041 0.815 0.857 0.571 CB 1.504 8 residues pruned to eliminate duplicates Z: 7 12.161 1.976 0.113 0.801 1.000 0.667 CB 1.736 7 residues pruned to eliminate duplicates Z: 10 9.777 1.784 0.244 0.569 0.889 0.556 CB 1.545 10 residues pruned to eliminate duplicates Z: 8 8.158 2.022 0.003 0.578 0.857 0.714 CB 1.645 8 residues pruned to eliminate duplicates Z: 10 10.751 1.858 0.271 0.682 0.778 0.556 CB 1.651 10 residues pruned to eliminate duplicates Z: 9 12.885 1.914 0.254 0.815 1.000 0.625 CB 1.443 10 residues pruned to eliminate duplicates Z: 6 6.696 1.809 0.646 0.342 1.000 0.400 CA 1.194 6 residues pruned to eliminate duplicates Z: 15 22.362 2.021 0.617 0.857 0.929 0.571 CB 1.451 15 residues pruned to eliminate duplicates Z: 11 9.480 1.954 0.567 0.494 0.800 0.400 N 1.231 11 residues pruned to eliminate duplicates Z: 17 20.098 1.851 0.765 0.782 0.875 0.625 N 1.370 23 residues pruned to eliminate duplicates Z: 16 17.821 1.977 0.491 0.847 0.933 0.667 CA 1.242 16 residues pruned to eliminate duplicates Z: 16 28.064 2.078 0.911 0.893 0.933 0.467 CA 1.403 16 residues pruned to eliminate duplicates Z: 19 28.158 1.948 0.822 0.919 1.000 0.667 CA 1.318 19 residues pruned to eliminate duplicates Z: 17 26.295 2.027 0.707 0.834 1.000 0.500 CA 1.425 17 residues pruned to eliminate duplicates Z: 17 26.454 1.990 0.951 0.812 0.938 0.562 CA 1.385 17 residues pruned to eliminate duplicates Z: 18 32.384 2.006 0.976 0.911 1.000 0.647 CA 1.404 18 residues pruned to eliminate duplicates Z: 18 30.546 1.992 0.929 0.924 0.941 0.706 CA 1.438 18 residues pruned to eliminate duplicates Z: 16 25.386 2.045 0.881 0.855 0.933 0.467 N 1.347 16 residues pruned to eliminate duplicates Z: 18 30.205 1.933 1.019 0.917 0.941 0.412 CA 1.408 18 residues pruned to eliminate duplicates Z: 18 30.868 2.004 1.057 0.886 0.882 0.471 CA 1.486 18 residues pruned to eliminate duplicates Z: 18 30.593 2.005 0.956 0.918 0.941 0.471 CA 1.418 18 residues pruned to eliminate duplicates Z: 18 24.931 1.967 0.859 0.858 0.882 0.412 CA 1.380 18 residues pruned to eliminate duplicates Z: 7 3.129 1.652 0.900 0.283 0.833 0.167 CB 0.624 7 residues pruned to eliminate duplicates Z: 15 19.106 2.160 0.460 0.554 0.929 0.500 CB 1.655 15 residues pruned to eliminate duplicates Z: 18 16.219 2.005 0.282 0.566 0.882 0.471 CB 1.628 19 residues pruned to eliminate duplicates Z: 10 18.830 2.113 0.442 0.776 1.000 0.556 CB 1.615 10 residues pruned to eliminate duplicates Z: 16 18.157 2.152 0.538 0.544 0.867 0.667 CB 1.566 18 residues pruned to eliminate duplicates Z: 11 14.636 1.837 0.428 0.855 1.000 0.800 CB 1.302 11 residues pruned to eliminate duplicates Z: 18 19.005 2.096 0.491 0.551 0.882 0.529 CB 1.591 16 residues pruned to eliminate duplicates Z: 11 16.668 1.821 0.916 0.874 1.000 0.700 CA 1.099 11 residues pruned to eliminate duplicates Z: 19 16.724 1.982 0.556 0.507 0.889 0.444 CB 1.428 17 residues pruned to eliminate duplicates Z: 12 10.934 1.803 0.478 0.754 0.909 0.545 CA 1.085 12 residues pruned to eliminate duplicates Z: 21 14.099 1.896 0.498 0.451 0.850 0.450 CB 1.372 21 residues pruned to eliminate duplicates Z: 11 18.620 1.975 0.661 0.808 0.900 0.800 CA 1.524 11 residues pruned to eliminate duplicates Z: 17 19.773 2.104 0.539 0.607 0.875 0.688 CB 1.575 17 residues pruned to eliminate duplicates Z: 8 6.333 1.858 0.444 0.633 0.857 0.571 N 0.919 8 residues pruned to eliminate duplicates Z: 15 12.933 1.923 0.655 0.382 0.786 0.286 CB 1.568 22 residues pruned to eliminate duplicates Z: 8 15.135 2.044 0.696 0.810 0.857 0.143 CB 1.469 8 residues pruned to eliminate duplicates Z: 17 15.446 1.888 0.620 0.472 0.875 0.312 CB 1.485 17 residues pruned to eliminate duplicates Z: 8 12.292 1.943 0.648 0.599 0.857 0.286 CA 1.540 8 residues pruned to eliminate duplicates Z: 12 9.346 1.890 0.495 0.358 0.909 0.636 CA 1.279 12 residues pruned to eliminate duplicates Z: 17 11.975 1.906 0.394 0.449 0.750 0.375 CB 1.583 17 residues pruned to eliminate duplicates Z: 14 5.177 1.610 0.159 0.329 0.846 0.462 CB 1.097 14 residues pruned to eliminate duplicates Z: 13 8.887 1.730 0.427 0.419 0.917 0.250 CB 1.234 13 residues pruned to eliminate duplicates Z: 18 12.152 1.867 0.413 0.433 0.824 0.294 CB 1.454 18 residues pruned to eliminate duplicates Z: 14 6.378 1.646 0.407 0.406 0.692 0.308 CB 1.217 14 residues pruned to eliminate duplicates Z: 15 12.535 1.943 0.605 0.384 0.786 0.429 CB 1.547 15 residues pruned to eliminate duplicates Z: 14 5.237 1.679 0.412 0.341 0.692 0.308 CB 1.053 14 residues pruned to eliminate duplicates Z: 16 13.737 1.899 0.450 0.428 0.867 0.133 CA 1.602 16 residues pruned to eliminate duplicates Z: 16 10.426 1.871 0.354 0.357 0.867 0.333 CA 1.430 17 residues pruned to eliminate duplicates Z: 8 5.265 1.533 0.726 0.465 1.000 0.429 CB 0.779 8 residues pruned to eliminate duplicates Z: 15 10.518 1.923 0.348 0.430 0.857 0.500 CB 1.361 15 residues pruned to eliminate duplicates Z: 15 8.150 1.729 0.373 0.514 0.857 0.429 CB 1.056 15 residues pruned to eliminate duplicates Z: 15 11.426 1.935 0.291 0.409 0.929 0.500 CB 1.449 15 residues pruned to eliminate duplicates Z: 15 7.076 1.877 0.165 0.367 0.786 0.429 CB 1.270 15 residues pruned to eliminate duplicates Z: 15 8.630 1.800 0.306 0.408 0.929 0.286 CB 1.164 15 residues pruned to eliminate duplicates Z: 16 8.367 1.789 0.323 0.332 0.867 0.467 CB 1.266 16 residues pruned to eliminate duplicates Z: 16 9.580 1.835 0.410 0.387 0.867 0.533 CB 1.243 16 residues pruned to eliminate duplicates Z: 18 10.447 1.743 0.362 0.425 0.941 0.471 CB 1.226 18 residues pruned to eliminate duplicates Z: 22 11.670 1.862 0.204 0.497 0.905 0.619 CB 1.259 26 residues pruned to eliminate duplicates Z: 11 7.507 1.797 0.020 0.783 1.000 0.700 CB 1.010 11 residues pruned to eliminate duplicates Z: 14 7.470 1.844 0.176 0.491 0.846 0.462 CB 1.140 14 residues pruned to eliminate duplicates Z: 10 5.407 1.919 0.336 0.556 0.778 0.667 CB 0.856 10 residues pruned to eliminate duplicates Z: 21 11.201 1.911 0.355 0.497 0.850 0.600 CB 1.142 21 residues pruned to eliminate duplicates Z: 10 7.770 1.890 0.684 0.661 1.000 0.667 CB 0.701 10 residues pruned to eliminate duplicates Z: 12 16.964 1.900 0.699 0.819 1.000 0.818 CB 1.201 11 residues pruned to eliminate duplicates Z: 11 14.950 1.885 0.772 0.805 1.000 0.700 CB 1.085 11 residues pruned to eliminate duplicates Z: 25 12.800 1.860 0.476 0.477 0.917 0.542 CB 1.062 25 residues pruned to eliminate duplicates Z: 11 13.129 1.955 0.589 0.858 1.000 0.800 CB 0.984 11 residues pruned to eliminate duplicates Z: 31 10.976 1.737 0.292 0.494 0.867 0.533 CB 1.037 31 residues pruned to eliminate duplicates Z: 12 13.508 1.821 0.790 0.735 0.909 0.545 CB 1.113 12 residues pruned to eliminate duplicates Z: 27 15.720 1.787 0.461 0.597 0.962 0.654 CB 1.119 27 residues pruned to eliminate duplicates Z: 27 12.746 1.748 0.598 0.494 0.885 0.462 CB 1.018 26 residues pruned to eliminate duplicates Z: 6 3.476 1.508 0.082 0.381 1.000 0.400 O 1.082 6 residues pruned to eliminate duplicates Z: 15 13.323 1.844 0.628 0.427 0.929 0.429 CB 1.379 15 residues pruned to eliminate duplicates Z: 13 10.696 1.847 0.683 0.328 0.917 0.583 CB 1.309 13 residues pruned to eliminate duplicates Z: 13 11.386 1.733 0.647 0.421 1.000 0.417 CB 1.251 13 residues pruned to eliminate duplicates Z: 10 10.943 1.949 0.407 0.456 1.000 0.556 CB 1.390 10 residues pruned to eliminate duplicates Z: 11 13.695 1.951 0.589 0.461 1.000 0.500 CB 1.453 11 residues pruned to eliminate duplicates Z: 10 11.835 1.900 0.554 0.440 1.000 0.556 CB 1.422 10 residues pruned to eliminate duplicates Z: 11 13.651 1.956 0.566 0.447 1.000 0.600 CB 1.488 11 residues pruned to eliminate duplicates Z: 12 6.191 1.633 0.408 0.382 0.727 0.455 CB 1.266 12 residues pruned to eliminate duplicates Z: 15 6.992 1.807 0.390 0.393 0.714 0.357 CB 1.166 10 residues pruned to eliminate duplicates Z: 6 5.187 1.568 0.288 0.489 1.000 0.800 CA 1.161 6 residues pruned to eliminate duplicates Z: 8 4.572 1.733 0.547 0.523 0.857 0.429 CB 0.735 8 residues pruned to eliminate duplicates Z: 11 5.427 1.677 0.385 0.408 0.900 0.400 CB 0.904 11 residues pruned to eliminate duplicates Z: 13 7.434 1.619 0.467 0.366 0.917 0.667 CB 1.137 13 residues pruned to eliminate duplicates Z: 11 6.303 1.498 0.444 0.612 0.800 0.500 N 1.036 6 residues pruned to eliminate duplicates Z: 7 2.718 1.343 0.126 0.732 0.833 0.333 CB 0.714 7 residues pruned to eliminate duplicates Z: 12 3.660 1.549 0.407 0.321 0.818 0.364 CB 0.754 12 residues pruned to eliminate duplicates Z: 9 4.261 1.738 0.250 0.327 0.875 0.625 CB 0.959 13 residues pruned to eliminate duplicates Z: 13 10.511 2.047 0.503 0.899 1.000 0.917 CB 0.705 13 residues pruned to eliminate duplicates Z: 12 17.209 2.126 0.789 0.894 1.000 1.000 CB 0.979 14 residues pruned to eliminate duplicates Z: 11 23.111 2.223 0.755 0.920 1.000 0.800 CB 1.319 11 residues pruned to eliminate duplicates Z: 12 23.070 2.113 1.104 0.923 1.000 0.818 CB 1.099 12 residues pruned to eliminate duplicates Z: 13 20.778 2.048 1.182 0.891 0.917 0.583 CB 1.052 13 residues pruned to eliminate duplicates Z: 13 19.325 2.028 1.209 0.821 0.917 0.750 CB 1.028 14 residues pruned to eliminate duplicates Z: 14 18.640 2.006 0.841 0.880 0.923 0.769 CB 1.099 14 residues pruned to eliminate duplicates Z: 12 17.008 2.040 1.142 0.909 0.909 0.545 CB 0.917 12 residues pruned to eliminate duplicates Z: 13 21.237 2.065 0.954 0.893 0.917 0.500 CB 1.190 12 residues pruned to eliminate duplicates Z: 14 20.720 2.038 0.996 0.902 0.923 0.538 CB 1.091 13 residues pruned to eliminate duplicates Z: 13 18.824 2.033 1.205 0.920 0.833 0.583 CB 1.024 13 residues pruned to eliminate duplicates Z: 15 17.860 1.961 0.669 0.676 0.929 0.429 CB 1.335 17 residues pruned to eliminate duplicates Z: 15 17.727 1.884 0.663 0.803 0.929 0.571 CB 1.249 13 residues pruned to eliminate duplicates Z: 15 15.393 1.944 0.306 0.758 1.000 0.786 CB 1.288 15 residues pruned to eliminate duplicates Z: 13 18.018 2.167 0.508 0.775 0.917 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 16 15.086 1.982 0.539 0.638 0.867 0.667 CB 1.295 16 residues pruned to eliminate duplicates Z: 15 14.841 2.045 0.487 0.677 1.000 0.643 CB 1.108 15 residues pruned to eliminate duplicates Z: 13 19.147 2.167 0.542 0.784 1.000 0.667 CB 1.288 13 residues pruned to eliminate duplicates Z: 13 17.247 2.172 0.483 0.778 0.917 0.500 CB 1.320 13 residues pruned to eliminate duplicates Z: 13 16.456 2.164 0.530 0.704 0.833 0.500 CB 1.430 13 residues pruned to eliminate duplicates Z: 19 13.284 1.884 0.652 0.617 0.944 0.444 CB 0.954 19 residues pruned to eliminate duplicates Z: 13 21.920 2.180 0.760 0.771 1.000 0.500 CB 1.298 14 residues pruned to eliminate duplicates Z: 14 19.942 2.028 0.602 0.848 1.000 0.692 CB 1.262 14 residues pruned to eliminate duplicates Z: 15 20.048 2.019 0.542 0.782 1.000 0.500 CB 1.343 15 residues pruned to eliminate duplicates Z: 11 6.258 1.755 0.389 0.326 0.800 0.500 CB 1.230 16 residues pruned to eliminate duplicates 7 1.654 1.173 0.575 0.189 0.833 0.167 CA 0.636 ? Z: 6 11.909 1.949 0.328 0.857 1.000 1.000 CB 1.517 6 residues pruned to eliminate duplicates Z: 9 7.783 1.696 0.235 0.653 1.000 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 7 5.730 1.802 0.046 0.717 0.833 0.667 CA 1.223 7 residues pruned to eliminate duplicates Z: 7 9.967 1.892 0.491 0.863 1.000 0.833 CB 1.058 8 residues pruned to eliminate duplicates Z: 7 13.228 1.883 0.464 0.828 1.000 1.000 CB 1.475 7 residues pruned to eliminate duplicates Z: 8 12.026 1.808 0.533 0.840 1.000 1.000 CB 1.224 8 residues pruned to eliminate duplicates Z: 18 23.774 1.994 0.635 0.900 1.000 0.765 CA 1.263 18 residues pruned to eliminate duplicates Z: 17 23.575 1.960 0.862 0.680 0.938 0.688 CB 1.461 17 residues pruned to eliminate duplicates Z: 17 17.244 1.912 0.623 0.615 0.812 0.500 CB 1.533 17 residues pruned to eliminate duplicates Z: 15 18.236 1.951 0.688 0.690 0.786 0.357 N 1.583 15 residues pruned to eliminate duplicates Z: 12 15.315 1.998 0.580 0.711 0.818 0.455 CB 1.476 12 residues pruned to eliminate duplicates Z: 13 22.281 2.101 0.645 0.826 0.917 0.667 CA 1.531 13 residues pruned to eliminate duplicates Z: 16 20.909 2.005 0.707 0.734 0.933 0.600 CA 1.369 16 residues pruned to eliminate duplicates Z: 13 27.427 2.108 0.957 0.809 1.000 0.417 CB 1.466 13 residues pruned to eliminate duplicates Z: 14 23.923 2.026 0.989 0.768 0.923 0.385 CB 1.407 14 residues pruned to eliminate duplicates Z: 12 18.560 1.967 0.943 0.835 0.909 0.545 CA 1.207 12 residues pruned to eliminate duplicates Z: 18 28.330 2.012 0.792 0.917 0.941 0.529 CA 1.429 18 residues pruned to eliminate duplicates Z: 18 29.439 1.972 1.018 0.860 1.000 0.588 CA 1.319 18 residues pruned to eliminate duplicates Z: 18 31.186 1.981 0.917 0.936 1.000 0.588 CA 1.387 18 residues pruned to eliminate duplicates Z: 18 19.761 1.845 0.621 0.691 0.882 0.529 N 1.526 18 residues pruned to eliminate duplicates Z: 6 7.177 1.770 0.353 0.795 1.000 0.800 CA 1.035 6 residues pruned to eliminate duplicates Z: 16 19.693 1.961 0.715 0.621 1.000 0.200 CB 1.348 16 residues pruned to eliminate duplicates Z: 17 22.935 1.990 0.942 0.681 0.938 0.500 CB 1.340 17 residues pruned to eliminate duplicates Z: 13 6.240 1.871 0.649 0.358 0.667 0.417 CB 1.020 13 residues pruned to eliminate duplicates Z: 16 8.466 1.832 0.458 0.286 0.800 0.400 CB 1.302 22 residues pruned to eliminate duplicates Z: 8 2.719 1.393 0.444 0.339 0.714 0.429 CB 0.853 8 residues pruned to eliminate duplicates Z: 13 8.808 1.986 0.611 0.331 0.667 0.500 N 1.434 13 residues pruned to eliminate duplicates Z: 8 5.132 2.032 0.364 0.411 0.714 0.429 N 1.075 8 residues pruned to eliminate duplicates Z: 10 9.808 1.843 0.408 0.515 0.889 0.333 CB 1.397 9 residues pruned to eliminate duplicates Z: 6 4.459 1.506 1.223 0.632 0.800 0.000 CB 0.658 6 residues pruned to eliminate duplicates Z: 11 9.046 1.836 0.505 0.429 0.900 0.300 N 1.238 11 residues pruned to eliminate duplicates Z: 9 10.445 1.982 0.519 0.523 0.875 0.625 N 1.371 11 residues pruned to eliminate duplicates Z: 7 2.737 1.322 0.703 0.242 0.667 0.333 CB 1.003 Z: 6 2.183 1.447 -0.198 0.638 1.000 0.600 CB 0.739 6 residues pruned to eliminate duplicates Z: 12 6.741 1.947 0.197 0.369 0.818 0.455 CB 1.227 12 residues pruned to eliminate duplicates Z: 11 6.584 1.684 0.372 0.583 0.700 0.400 N 1.189 11 residues pruned to eliminate duplicates Z: 9 5.807 1.744 0.459 0.519 0.625 0.250 N 1.267 9 residues pruned to eliminate duplicates Z: 10 8.030 1.769 0.270 0.541 0.889 0.667 CA 1.288 10 residues pruned to eliminate duplicates Z: 8 7.370 1.740 0.385 0.598 0.857 0.429 CA 1.228 8 residues pruned to eliminate duplicates Z: 13 9.119 1.780 0.213 0.505 0.917 0.500 N 1.324 13 residues pruned to eliminate duplicates Z: 12 10.938 1.811 0.399 0.552 0.909 0.636 CA 1.362 12 residues pruned to eliminate duplicates Z: 6 2.001 1.302 -0.154 0.276 1.000 0.400 O 1.048 6 residues pruned to eliminate duplicates Z: 15 8.995 1.722 0.311 0.503 0.929 0.571 CB 1.144 24 residues pruned to eliminate duplicates Z: 14 9.956 1.621 0.551 0.752 0.923 0.615 CB 0.950 13 residues pruned to eliminate duplicates Z: 9 6.835 1.833 0.635 0.675 0.625 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 20 9.449 1.785 0.599 0.433 0.684 0.526 CB 1.190 11 residues pruned to eliminate duplicates Z: 11 7.079 1.694 0.649 0.675 0.700 0.700 CA 0.974 11 residues pruned to eliminate duplicates Z: 21 6.890 1.737 0.547 0.399 0.700 0.350 CB 0.911 21 residues pruned to eliminate duplicates Z: 16 12.655 1.894 0.706 0.625 0.867 0.533 CB 1.037 20 residues pruned to eliminate duplicates Z: 11 9.475 1.866 0.755 0.782 1.000 0.400 CB 0.714 11 residues pruned to eliminate duplicates Z: 16 8.504 1.817 0.690 0.555 0.667 0.333 CB 1.017 16 residues pruned to eliminate duplicates Z: 8 5.975 1.942 0.573 0.761 1.000 0.286 CB 0.587 10 residues pruned to eliminate duplicates Z: 10 11.204 1.894 0.672 0.768 1.000 0.667 CB 0.930 9 residues pruned to eliminate duplicates Z: 9 8.916 1.634 0.473 0.699 0.875 0.500 CB 1.249 9 residues pruned to eliminate duplicates 327 residues left after pruning, divided into chains as follows: A: 23 B: 22 C: 11 D: 8 E: 8 F: 12 G: 10 H: 13 I: 10 J: 6 K: 19 L: 19 M: 17 N: 46 O: 10 P: 14 Q: 19 R: 11 S: 8 T: 15 U: 10 V: 16 CC for partial structure against native data = 25.11 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.416, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3204 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 600 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 21.510 2.226 0.720 0.841 0.889 0.778 CA 1.571 B: 13 24.178 1.936 0.698 0.888 1.000 0.833 CB 1.530 C: 10 12.274 1.645 0.569 0.709 1.000 0.667 CB 1.312 D: 10 12.917 1.863 0.477 0.806 1.000 0.667 CB 1.198 8 residues pruned to eliminate duplicates E: 11 13.054 1.806 0.249 0.830 1.000 0.700 CB 1.376 11 residues pruned to eliminate duplicates F: 14 24.775 2.010 0.963 0.858 0.846 0.692 CB 1.515 G: 12 26.747 2.131 0.878 0.879 1.000 0.909 CA 1.461 12 residues pruned to eliminate duplicates H: 11 3.542 1.777 0.190 0.272 0.800 0.400 CB 0.858 I: 11 24.907 2.073 1.050 0.828 1.000 0.700 CA 1.395 10 residues pruned to eliminate duplicates J: 11 15.856 2.057 0.907 0.793 0.800 0.600 CB 1.236 11 residues pruned to eliminate duplicates K: 7 6.346 1.703 0.438 0.397 1.000 0.500 CB 1.179 L: 11 16.954 1.978 0.595 0.838 1.000 0.900 CA 1.270 11 residues pruned to eliminate duplicates M: 19 21.165 1.960 0.448 0.923 1.000 0.833 CA 1.235 19 residues pruned to eliminate duplicates N: 7 11.237 1.753 0.994 0.842 0.833 0.833 N 1.174 O: 10 14.627 2.078 0.459 0.786 0.889 0.667 CA 1.406 10 residues pruned to eliminate duplicates P: 12 22.594 2.052 0.852 0.836 1.000 0.727 CA 1.341 11 residues pruned to eliminate duplicates Q: 12 17.135 2.006 0.527 0.826 0.909 0.818 CA 1.399 12 residues pruned to eliminate duplicates R: 10 13.378 1.809 0.425 0.821 1.000 0.889 CB 1.309 10 residues pruned to eliminate duplicates S: 20 24.415 1.912 0.565 0.885 0.895 0.895 CA 1.510 14 residues pruned to eliminate duplicates T: 8 6.226 1.768 0.403 0.392 1.000 0.857 CB 1.064 U: 7 6.947 1.674 0.488 0.421 1.000 0.833 CB 1.236 6 residues pruned to eliminate duplicates V: 10 12.386 1.820 0.238 0.869 1.000 0.889 CB 1.338 10 residues pruned to eliminate duplicates W: 10 26.057 2.169 0.831 0.882 1.000 0.556 CA 1.583 11 residues pruned to eliminate duplicates X: 18 20.126 1.883 0.468 0.862 0.941 0.765 CA 1.376 18 residues pruned to eliminate duplicates Y: 10 24.044 2.227 0.712 0.859 1.000 0.778 CA 1.547 10 residues pruned to eliminate duplicates Z: 14 13.766 1.938 0.566 0.819 0.769 0.615 CB 1.240 Z: 10 11.339 1.791 0.547 0.872 1.000 0.889 CB 0.994 Z: 20 11.568 1.918 0.420 0.425 0.842 0.368 CB 1.251 11 residues pruned to eliminate duplicates Z: 10 13.988 2.140 0.421 0.781 0.889 0.667 CA 1.346 10 residues pruned to eliminate duplicates Z: 15 22.445 1.947 0.639 0.879 1.000 0.786 CB 1.363 11 residues pruned to eliminate duplicates Z: 14 4.517 1.569 0.251 0.330 0.615 0.154 CB 1.250 Z: 19 10.277 1.730 0.489 0.412 0.889 0.556 CB 1.160 Z: 9 7.007 1.882 0.291 0.508 0.875 0.750 CB 1.155 Z: 17 15.700 1.807 0.502 0.880 0.875 0.875 CA 1.197 Z: 14 6.678 1.658 0.360 0.420 0.692 0.462 N 1.288 Z: 7 8.864 2.081 -0.117 0.865 1.000 1.000 CA 1.443 7 residues pruned to eliminate duplicates Z: 7 12.152 1.745 0.636 0.847 1.000 0.500 N 1.290 7 residues pruned to eliminate duplicates Z: 17 25.331 1.947 0.740 0.909 0.938 0.875 CA 1.415 16 residues pruned to eliminate duplicates Z: 7 10.608 1.982 0.339 0.876 1.000 1.000 CB 1.186 Z: 7 5.387 1.651 0.303 0.774 0.833 0.500 N 0.963 7 residues pruned to eliminate duplicates Z: 6 2.801 1.625 0.547 0.482 0.800 0.400 CB 0.634 Z: 14 21.037 2.012 0.517 0.899 0.923 0.615 N 1.480 17 residues pruned to eliminate duplicates Z: 11 14.323 1.805 0.487 0.881 1.000 0.700 CB 1.222 Z: 15 19.645 1.913 0.536 0.892 1.000 0.786 CA 1.283 15 residues pruned to eliminate duplicates Z: 10 5.764 1.766 0.249 0.424 0.778 0.556 N 1.212 Z: 8 5.445 1.786 0.443 0.608 0.857 0.571 CB 0.840 8 residues pruned to eliminate duplicates Z: 18 25.723 1.817 0.679 0.932 1.000 0.588 CA 1.427 19 residues pruned to eliminate duplicates Z: 17 22.903 1.904 0.587 0.918 1.000 0.812 CA 1.336 17 residues pruned to eliminate duplicates Z: 15 13.557 1.902 0.166 0.897 1.000 0.786 CB 1.169 14 residues pruned to eliminate duplicates Z: 8 13.272 2.049 0.319 0.900 1.000 0.857 CA 1.326 8 residues pruned to eliminate duplicates Z: 9 10.484 2.102 0.426 0.888 0.875 0.625 CB 1.018 9 residues pruned to eliminate duplicates Z: 9 8.640 1.542 0.384 0.889 1.000 0.500 CB 1.030 Z: 8 10.264 1.862 0.229 0.891 1.000 0.714 N 1.218 7 residues pruned to eliminate duplicates Z: 6 6.721 1.784 0.290 0.832 1.000 0.400 CB 0.980 6 residues pruned to eliminate duplicates Z: 15 18.545 1.913 0.495 0.890 1.000 0.857 CB 1.247 15 residues pruned to eliminate duplicates Z: 10 7.141 1.673 0.475 0.388 1.000 0.778 CB 1.087 Z: 9 10.513 1.705 0.197 0.898 1.000 0.750 CB 1.302 Z: 14 26.341 2.020 0.789 0.889 1.000 0.692 CA 1.455 14 residues pruned to eliminate duplicates Z: 8 4.745 1.743 -0.193 0.725 1.000 1.000 CB 1.041 Z: 17 22.977 1.922 0.600 0.934 1.000 1.000 CA 1.302 17 residues pruned to eliminate duplicates Z: 18 24.763 1.942 0.603 0.901 1.000 0.824 CB 1.377 17 residues pruned to eliminate duplicates Z: 13 28.353 2.147 0.673 0.902 1.000 0.750 CA 1.625 13 residues pruned to eliminate duplicates Z: 19 24.811 1.935 0.692 0.915 0.944 0.778 CA 1.337 14 residues pruned to eliminate duplicates Z: 8 8.456 1.818 0.300 0.546 1.000 0.571 CB 1.293 Z: 16 25.268 2.073 0.628 0.922 1.000 0.867 CA 1.360 18 residues pruned to eliminate duplicates Z: 8 13.329 1.884 0.320 0.895 1.000 1.000 CA 1.451 8 residues pruned to eliminate duplicates Z: 10 13.489 1.970 0.335 0.840 1.000 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 8 11.517 1.764 0.532 0.851 1.000 0.857 CA 1.192 7 residues pruned to eliminate duplicates Z: 15 16.178 1.946 0.257 0.923 1.000 0.929 CB 1.242 15 residues pruned to eliminate duplicates Z: 9 6.762 1.764 0.481 0.411 0.875 0.625 CB 1.148 Z: 8 4.023 1.747 -0.035 0.422 0.857 0.714 CB 1.142 Z: 10 7.501 1.776 0.192 0.480 0.889 0.667 CB 1.355 Z: 8 11.767 1.996 0.574 0.838 1.000 0.857 CA 1.058 8 residues pruned to eliminate duplicates Z: 8 8.949 1.786 1.159 0.835 0.857 0.714 CB 0.767 Z: 10 5.624 1.832 0.110 0.439 0.778 0.556 N 1.262 19 residues pruned to eliminate duplicates Z: 9 13.308 1.899 0.374 0.898 1.000 0.875 CA 1.290 9 residues pruned to eliminate duplicates Z: 7 6.411 1.646 0.282 0.454 1.000 0.667 CB 1.301 Z: 16 24.177 1.969 0.648 0.865 1.000 0.667 CA 1.410 16 residues pruned to eliminate duplicates Z: 10 4.004 1.772 0.439 0.362 0.778 0.556 CB 0.781 10 residues pruned to eliminate duplicates 6 1.093 1.589 -0.367 0.377 0.800 0.600 CB 0.693 ? Z: 9 9.687 1.864 0.606 0.767 0.875 0.625 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 6.875 2.035 0.408 0.411 1.000 0.667 CB 1.075 Z: 8 8.745 1.615 0.506 0.883 0.857 0.857 CA 1.147 7 residues pruned to eliminate duplicates Z: 12 18.791 1.824 0.997 0.787 0.909 0.364 CA 1.330 12 residues pruned to eliminate duplicates Z: 7 3.225 1.711 0.163 0.396 0.667 0.500 CB 1.108 7 residues pruned to eliminate duplicates Z: 19 7.918 1.695 0.127 0.397 0.833 0.556 CB 1.307 Z: 12 5.263 1.722 0.166 0.375 0.818 0.545 CB 1.103 7 residues pruned to eliminate duplicates Z: 19 28.775 1.947 0.856 0.937 1.000 0.500 CB 1.306 18 residues pruned to eliminate duplicates Z: 15 16.614 1.932 0.568 0.854 0.929 0.857 CA 1.166 15 residues pruned to eliminate duplicates Z: 8 11.343 1.706 0.739 0.847 0.714 0.571 CB 1.501 8 residues pruned to eliminate duplicates Z: 15 12.869 1.905 0.272 0.864 0.929 0.857 CB 1.120 15 residues pruned to eliminate duplicates Z: 10 22.197 2.179 0.672 0.874 1.000 0.778 CB 1.478 10 residues pruned to eliminate duplicates Z: 10 20.066 2.099 0.671 0.827 1.000 0.667 CA 1.437 10 residues pruned to eliminate duplicates Z: 7 14.052 2.117 0.451 0.705 1.000 0.500 CB 1.550 7 residues pruned to eliminate duplicates Z: 13 6.634 1.885 0.357 0.289 0.750 0.333 CB 1.265 13 residues pruned to eliminate duplicates Z: 11 9.041 1.893 0.524 0.485 1.000 0.600 CB 1.006 11 residues pruned to eliminate duplicates Z: 9 10.296 1.941 0.740 0.767 0.750 0.625 CB 1.134 9 residues pruned to eliminate duplicates Z: 11 4.659 1.594 0.439 0.351 0.800 0.700 CB 0.943 Z: 13 26.519 2.068 0.714 0.918 1.000 0.333 CB 1.523 13 residues pruned to eliminate duplicates Z: 9 3.213 1.527 0.208 0.336 1.000 0.500 CB 0.737 Z: 16 25.057 2.005 0.631 0.912 1.000 0.800 CA 1.401 16 residues pruned to eliminate duplicates Z: 6 2.324 1.262 0.520 0.421 0.800 0.400 O 0.735 Z: 7 2.940 2.072 -0.054 0.482 0.833 0.500 CB 0.749 7 residues pruned to eliminate duplicates Z: 16 16.265 1.905 0.239 0.923 1.000 0.933 CA 1.250 16 residues pruned to eliminate duplicates Z: 8 2.985 1.569 0.309 0.278 1.000 0.429 CB 0.706 Z: 13 16.283 2.036 0.496 0.825 0.833 0.833 CA 1.398 12 residues pruned to eliminate duplicates Z: 19 29.735 1.884 0.978 0.905 0.944 0.833 CA 1.417 19 residues pruned to eliminate duplicates Z: 6 4.404 1.889 0.073 0.411 0.800 0.400 CB 1.333 Z: 12 5.810 1.839 0.267 0.318 0.818 0.545 CB 1.123 12 residues pruned to eliminate duplicates Z: 6 3.600 1.596 -0.155 0.860 1.000 1.000 CB 0.878 6 residues pruned to eliminate duplicates Z: 8 2.514 1.344 -0.071 0.508 0.714 0.571 O 1.057 Z: 14 18.435 2.025 0.773 0.897 0.923 0.769 CB 1.104 15 residues pruned to eliminate duplicates Z: 7 7.203 1.852 0.037 0.879 1.000 0.833 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 2.281 1.349 0.253 0.325 0.800 0.600 CB 0.914 Z: 7 2.591 1.358 0.167 0.566 0.833 0.667 CA 0.751 Z: 9 11.769 1.539 0.720 0.827 1.000 0.625 CA 1.184 9 residues pruned to eliminate duplicates Z: 15 24.915 1.959 1.119 0.910 1.000 0.643 CB 1.137 14 residues pruned to eliminate duplicates Z: 11 14.692 2.113 0.356 0.660 0.900 0.700 CB 1.554 11 residues pruned to eliminate duplicates Z: 11 14.694 1.886 0.444 0.822 0.900 0.600 CA 1.435 10 residues pruned to eliminate duplicates Z: 7 3.733 1.439 0.067 0.804 1.000 0.333 CB 0.761 Z: 9 3.702 1.786 0.161 0.242 0.750 0.500 CB 1.134 Z: 8 3.440 1.734 0.150 0.210 0.714 0.429 CB 1.285 8 residues pruned to eliminate duplicates Z: 8 10.079 1.686 0.769 0.748 0.857 0.429 CA 1.194 8 residues pruned to eliminate duplicates Z: 6 4.790 1.465 0.684 0.422 1.000 0.600 CB 0.942 Z: 17 29.412 1.928 1.062 0.940 0.938 0.562 CA 1.370 24 residues pruned to eliminate duplicates Z: 6 9.465 1.828 0.495 0.802 1.000 0.600 N 1.189 6 residues pruned to eliminate duplicates Z: 10 12.772 1.836 0.544 0.847 1.000 0.667 CB 1.115 10 residues pruned to eliminate duplicates Z: 6 6.336 1.813 -0.075 0.604 1.000 0.400 O 1.530 Z: 20 9.029 1.790 0.189 0.426 0.842 0.421 CB 1.248 22 residues pruned to eliminate duplicates Z: 7 8.489 2.007 0.182 0.643 1.000 0.833 N 1.278 7 residues pruned to eliminate duplicates Z: 10 16.874 1.863 0.809 0.869 1.000 0.778 CA 1.219 11 residues pruned to eliminate duplicates Z: 10 7.911 1.695 0.289 0.528 0.778 0.333 O 1.509 3 residues pruned to eliminate duplicates Z: 12 5.815 1.863 0.363 0.357 0.818 0.545 CB 0.984 9 residues pruned to eliminate duplicates Z: 8 6.097 1.803 0.343 0.513 0.714 0.714 CB 1.317 10 residues pruned to eliminate duplicates Z: 12 8.264 1.728 0.449 0.408 0.818 0.545 CB 1.339 10 residues pruned to eliminate duplicates Z: 8 3.996 1.850 -0.172 0.849 1.000 1.000 CB 0.731 8 residues pruned to eliminate duplicates Z: 10 14.109 1.926 0.184 0.841 1.000 0.667 CB 1.538 10 residues pruned to eliminate duplicates Z: 14 18.899 1.731 0.774 0.873 1.000 0.769 CB 1.243 14 residues pruned to eliminate duplicates Z: 8 10.932 1.904 0.183 0.895 1.000 0.857 N 1.315 8 residues pruned to eliminate duplicates Z: 10 9.311 1.617 0.428 0.501 1.000 0.556 C 1.342 10 residues pruned to eliminate duplicates Z: 7 2.213 1.551 0.602 0.365 0.500 0.333 CB 0.841 Z: 9 14.405 1.877 0.906 0.792 1.000 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 17 26.097 1.926 0.758 0.925 1.000 0.688 CB 1.352 17 residues pruned to eliminate duplicates Z: 11 15.918 1.815 0.649 0.817 1.000 0.400 CB 1.277 10 residues pruned to eliminate duplicates Z: 6 3.315 1.391 0.845 0.406 0.600 0.600 N 1.063 Z: 6 4.023 1.469 0.370 0.656 1.000 0.600 CB 0.774 Z: 12 11.662 1.853 0.209 0.599 1.000 0.727 CB 1.429 12 residues pruned to eliminate duplicates Z: 8 9.264 1.550 0.831 0.844 1.000 0.857 CB 0.918 8 residues pruned to eliminate duplicates Z: 13 13.410 1.942 0.902 0.876 0.750 0.667 CB 1.016 13 residues pruned to eliminate duplicates Z: 14 20.140 1.902 0.764 0.835 0.923 0.692 CA 1.351 14 residues pruned to eliminate duplicates Z: 9 4.545 1.586 0.286 0.237 0.875 0.500 CB 1.222 9 residues pruned to eliminate duplicates Z: 7 6.578 1.677 0.304 0.430 1.000 0.667 CB 1.321 Z: 9 8.505 1.752 0.407 0.905 1.000 0.875 N 0.868 9 residues pruned to eliminate duplicates Z: 15 6.870 1.679 0.509 0.317 0.786 0.571 CB 1.129 10 residues pruned to eliminate duplicates Z: 19 9.598 1.754 0.446 0.332 0.889 0.500 CB 1.207 21 residues pruned to eliminate duplicates Z: 6 2.978 1.898 0.180 0.155 0.800 0.400 CB 1.135 Z: 19 25.040 1.877 0.726 0.910 1.000 0.611 CA 1.292 19 residues pruned to eliminate duplicates Z: 8 4.135 1.579 0.380 0.363 0.857 0.429 CB 0.970 7 residues pruned to eliminate duplicates Z: 10 4.033 1.735 -0.019 0.434 0.667 0.333 CB 1.268 Z: 13 3.560 1.627 0.183 0.278 0.833 0.333 CB 0.823 19 residues pruned to eliminate duplicates Z: 12 3.918 1.559 0.241 0.299 0.909 0.364 CB 0.841 Z: 6 4.588 1.422 0.338 0.605 1.000 0.600 CB 0.976 Z: 6 2.821 1.782 0.681 0.837 0.800 0.600 CB 0.394 Z: 9 9.707 1.744 0.677 0.768 0.750 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 9 11.363 1.826 0.400 0.649 1.000 0.500 CA 1.367 9 residues pruned to eliminate duplicates Z: 6 3.527 1.565 0.187 0.451 1.000 0.600 CB 0.893 Z: 17 12.705 1.986 0.224 0.410 0.938 0.562 CB 1.531 18 residues pruned to eliminate duplicates Z: 21 10.951 1.852 0.380 0.377 0.800 0.500 CB 1.366 25 residues pruned to eliminate duplicates Z: 7 5.201 1.491 1.019 0.301 0.833 0.500 N 1.056 Z: 11 10.608 1.781 0.416 0.836 1.000 0.800 CA 0.996 11 residues pruned to eliminate duplicates Z: 14 20.407 1.905 0.804 0.838 1.000 0.385 CB 1.231 14 residues pruned to eliminate duplicates Z: 13 8.821 1.497 0.584 0.518 0.917 0.583 CB 1.150 11 residues pruned to eliminate duplicates Z: 6 2.589 1.590 0.114 0.272 0.800 0.600 CB 1.059 Z: 9 3.159 1.429 0.714 0.267 0.750 0.375 CB 0.793 Z: 9 8.771 1.873 0.152 0.539 1.000 0.750 CB 1.383 7 residues pruned to eliminate duplicates Z: 10 7.907 1.722 0.800 0.405 0.778 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 8 8.596 1.823 0.498 0.818 1.000 0.571 CB 0.903 8 residues pruned to eliminate duplicates 9 1.806 1.502 0.316 0.258 0.750 0.125 CB 0.568 ? Z: 8 3.117 1.505 0.226 0.280 0.857 0.571 CB 0.954 8 residues pruned to eliminate duplicates Z: 11 3.203 1.470 0.233 0.335 0.700 0.500 CB 0.957 Z: 6 3.249 1.508 0.912 0.300 0.600 0.200 CA 1.050 6 residues pruned to eliminate duplicates Z: 13 19.485 1.866 0.951 0.879 0.917 0.750 CA 1.222 13 residues pruned to eliminate duplicates Z: 9 6.866 1.820 0.367 0.765 1.000 0.875 CB 0.771 Z: 16 25.837 1.920 0.957 0.891 0.933 0.400 CA 1.368 16 residues pruned to eliminate duplicates Z: 6 5.302 1.420 0.697 0.663 0.800 0.400 N 1.058 6 residues pruned to eliminate duplicates Z: 9 6.957 1.645 0.338 0.875 1.000 1.000 CB 0.813 9 residues pruned to eliminate duplicates Z: 6 3.770 1.382 0.879 0.589 0.800 0.600 CB 0.745 Z: 7 2.802 1.546 0.366 0.174 0.667 0.167 CA 1.206 6 1.902 1.461 0.537 0.100 0.600 0.200 O 1.052 ? Z: 15 16.542 1.881 0.761 0.863 1.000 0.714 CB 0.979 14 residues pruned to eliminate duplicates Z: 6 2.569 1.615 0.140 0.459 0.600 0.400 CB 1.085 6 residues pruned to eliminate duplicates Z: 7 2.137 1.586 0.029 0.548 0.833 0.667 CB 0.613 Z: 8 2.696 1.413 0.598 0.293 0.714 0.286 CB 0.797 Z: 15 16.568 1.876 0.946 0.732 0.929 0.714 CA 1.061 23 residues pruned to eliminate duplicates Z: 9 6.384 1.691 0.372 0.547 0.875 0.750 CB 1.061 12 residues pruned to eliminate duplicates Z: 7 3.947 1.571 0.412 0.399 0.833 0.500 CB 0.970 7 residues pruned to eliminate duplicates Z: 11 7.008 1.894 0.213 0.540 0.600 0.500 CA 1.546 11 residues pruned to eliminate duplicates Z: 18 26.085 1.801 1.002 0.881 0.941 0.588 CB 1.350 18 residues pruned to eliminate duplicates Z: 6 6.617 1.800 0.748 0.786 0.800 0.800 CA 0.914 6 residues pruned to eliminate duplicates Z: 19 8.382 1.661 0.406 0.434 0.889 0.500 CB 1.018 19 residues pruned to eliminate duplicates Z: 6 2.890 1.390 0.727 0.299 0.800 0.600 CB 0.843 Z: 10 5.978 1.668 0.230 0.409 0.889 0.556 CB 1.202 4 residues pruned to eliminate duplicates Z: 10 9.513 1.890 0.485 0.461 1.000 0.556 CB 1.176 10 residues pruned to eliminate duplicates Z: 6 3.557 1.637 0.401 0.292 0.800 0.200 N 1.095 6 residues pruned to eliminate duplicates Z: 10 8.601 1.707 0.714 0.696 0.889 0.778 CB 0.921 10 residues pruned to eliminate duplicates Z: 6 2.530 1.361 -0.028 0.601 0.800 0.600 CB 0.972 Z: 14 21.900 1.994 1.046 0.901 0.923 0.615 CB 1.151 14 residues pruned to eliminate duplicates 6 1.022 1.147 0.576 0.298 0.400 0.400 O 0.792 ? Z: 8 5.378 1.446 0.529 0.435 0.857 0.714 CB 1.147 Z: 18 8.874 1.761 0.141 0.496 0.882 0.588 CB 1.219 16 residues pruned to eliminate duplicates Z: 8 2.184 1.334 0.298 0.388 0.714 0.429 CB 0.752 Z: 7 3.541 1.708 0.059 0.663 0.833 0.667 CB 0.824 7 residues pruned to eliminate duplicates Z: 6 2.879 1.427 0.205 0.618 0.800 0.600 N 0.838 Z: 7 2.944 1.436 0.376 0.252 0.833 0.500 O 0.970 Z: 8 7.811 1.324 0.633 0.748 1.000 0.714 C 1.094 7 residues pruned to eliminate duplicates Z: 6 3.968 1.344 0.478 0.457 0.800 0.600 O 1.166 Z: 9 13.894 1.931 0.522 0.889 0.875 0.875 CB 1.375 11 residues pruned to eliminate duplicates Z: 14 12.513 1.890 0.478 0.562 1.000 0.846 CB 1.170 19 residues pruned to eliminate duplicates 7 1.895 1.526 0.277 0.142 0.667 0.167 CB 0.928 ? Z: 10 7.117 1.539 0.882 0.602 0.778 0.667 N 0.956 10 residues pruned to eliminate duplicates Z: 9 6.781 1.790 0.314 0.278 1.000 0.750 CB 1.311 7 residues pruned to eliminate duplicates Z: 12 6.243 1.877 0.291 0.306 0.727 0.545 CB 1.326 12 residues pruned to eliminate duplicates Z: 6 4.436 1.258 0.597 0.564 1.000 0.600 CA 0.928 Z: 16 7.895 1.637 0.482 0.524 0.800 0.467 CB 1.026 16 residues pruned to eliminate duplicates Z: 8 12.178 1.796 0.673 0.687 1.000 0.857 CA 1.290 8 residues pruned to eliminate duplicates Z: 8 2.659 1.512 0.039 0.447 0.857 0.571 CB 0.789 Z: 8 4.053 1.271 0.331 0.537 0.857 0.571 CA 1.019 Z: 7 2.612 1.581 0.068 0.133 1.000 0.500 N 0.998 Z: 19 28.079 1.931 0.967 0.878 0.889 0.611 CA 1.422 19 residues pruned to eliminate duplicates Z: 22 7.681 1.669 0.481 0.378 0.762 0.476 CB 1.013 24 residues pruned to eliminate duplicates Z: 8 5.245 1.675 0.387 0.563 0.857 0.429 CB 0.936 Z: 11 4.382 1.624 0.337 0.441 0.700 0.500 N 0.969 11 residues pruned to eliminate duplicates Z: 15 6.917 1.437 0.642 0.397 0.857 0.429 CB 1.019 15 residues pruned to eliminate duplicates Z: 9 9.264 1.690 0.837 0.704 0.750 0.375 CB 1.168 9 residues pruned to eliminate duplicates Z: 6 3.124 1.340 0.322 0.491 1.000 0.400 CB 0.796 Z: 14 6.491 1.549 0.515 0.373 0.846 0.462 CB 1.038 6 1.001 1.175 0.659 0.331 0.800 0.600 CB 0.345 ? Using tripeptides from previous cycle as seeds Z: 11 6.475 1.810 0.325 0.418 0.800 0.500 CA 1.163 11 residues pruned to eliminate duplicates Z: 12 7.622 1.806 0.468 0.399 0.727 0.455 CA 1.325 12 residues pruned to eliminate duplicates Z: 21 9.690 1.849 0.472 0.294 0.700 0.350 CB 1.433 21 residues pruned to eliminate duplicates Z: 12 7.361 1.707 0.613 0.396 0.818 0.545 CA 1.100 12 residues pruned to eliminate duplicates Z: 8 4.844 1.845 0.190 0.469 0.714 0.571 CA 1.205 8 residues pruned to eliminate duplicates Z: 19 8.935 1.848 0.229 0.419 0.778 0.444 CB 1.297 19 residues pruned to eliminate duplicates Z: 17 10.334 1.650 0.544 0.370 0.875 0.312 CB 1.331 17 residues pruned to eliminate duplicates Z: 21 12.868 1.835 0.456 0.379 0.900 0.550 CB 1.362 20 residues pruned to eliminate duplicates Z: 6 3.776 1.372 0.247 0.424 1.000 0.400 N 1.068 6 residues pruned to eliminate duplicates Z: 11 6.226 1.859 0.219 0.315 0.800 0.400 N 1.333 11 residues pruned to eliminate duplicates Z: 11 5.989 1.881 0.337 0.375 0.800 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 6 2.273 1.497 0.215 0.317 0.800 0.200 CB 0.855 7 residues pruned to eliminate duplicates Z: 20 22.843 1.982 0.536 0.861 1.000 0.842 CA 1.265 20 residues pruned to eliminate duplicates Z: 19 7.836 1.549 0.311 0.298 0.889 0.556 CB 1.282 9 residues pruned to eliminate duplicates Z: 18 26.373 2.035 0.600 0.928 1.000 0.941 CA 1.377 18 residues pruned to eliminate duplicates Z: 15 12.870 1.934 0.257 0.641 0.857 0.643 CB 1.446 15 residues pruned to eliminate duplicates Z: 14 22.720 2.112 0.653 0.764 1.000 0.769 CA 1.428 14 residues pruned to eliminate duplicates Z: 16 21.733 1.982 0.746 0.725 0.867 0.800 CA 1.527 16 residues pruned to eliminate duplicates Z: 17 21.779 2.061 0.916 0.650 0.812 0.688 CB 1.476 17 residues pruned to eliminate duplicates Z: 18 18.603 1.887 0.675 0.645 0.941 0.588 CB 1.324 18 residues pruned to eliminate duplicates Z: 15 22.563 2.092 0.963 0.658 0.786 0.429 CA 1.613 15 residues pruned to eliminate duplicates Z: 17 19.318 1.950 0.836 0.569 0.938 0.312 CB 1.346 17 residues pruned to eliminate duplicates Z: 14 19.687 2.145 0.735 0.676 0.923 0.462 CB 1.351 14 residues pruned to eliminate duplicates Z: 19 27.629 2.037 0.703 0.817 0.944 0.500 CA 1.510 29 residues pruned to eliminate duplicates Z: 19 32.688 2.008 0.857 0.944 1.000 0.722 CB 1.431 20 residues pruned to eliminate duplicates Z: 19 32.567 1.957 0.981 0.929 1.000 0.667 CB 1.386 19 residues pruned to eliminate duplicates Z: 18 27.255 1.907 1.002 0.849 0.941 0.412 N 1.364 18 residues pruned to eliminate duplicates Z: 17 35.142 2.028 1.167 0.933 0.938 0.625 CA 1.489 17 residues pruned to eliminate duplicates Z: 7 8.900 1.511 0.925 0.838 0.833 0.833 N 1.120 7 residues pruned to eliminate duplicates Z: 18 22.755 2.004 0.795 0.649 0.941 0.588 CB 1.418 18 residues pruned to eliminate duplicates Z: 6 7.175 1.705 0.819 0.744 1.000 0.800 CB 0.832 6 residues pruned to eliminate duplicates Z: 11 7.233 1.651 0.449 0.462 0.900 0.500 CB 1.104 11 residues pruned to eliminate duplicates Z: 11 5.000 1.607 0.279 0.378 0.800 0.600 CB 1.096 11 residues pruned to eliminate duplicates Z: 9 5.499 1.798 0.225 0.481 0.750 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 10 5.963 1.716 0.485 0.290 0.778 0.556 N 1.269 6 residues pruned to eliminate duplicates Z: 7 13.798 2.009 0.346 0.868 1.000 0.833 CB 1.523 7 residues pruned to eliminate duplicates Z: 7 7.928 1.850 0.322 0.828 0.833 0.500 N 1.196 7 residues pruned to eliminate duplicates Z: 8 8.365 1.914 0.381 0.707 0.857 0.571 CB 1.156 8 residues pruned to eliminate duplicates Z: 7 8.509 1.981 0.551 0.775 0.667 0.333 N 1.330 7 residues pruned to eliminate duplicates Z: 11 5.313 1.720 0.473 0.506 0.600 0.500 CB 1.099 11 residues pruned to eliminate duplicates Z: 9 8.586 1.768 0.310 0.756 1.000 0.875 CB 1.044 9 residues pruned to eliminate duplicates Z: 12 8.613 1.737 0.472 0.447 0.909 0.727 CB 1.180 12 residues pruned to eliminate duplicates Z: 11 6.125 1.866 0.031 0.494 0.800 0.800 CB 1.266 11 residues pruned to eliminate duplicates Z: 11 9.337 1.713 0.356 0.524 1.000 0.600 CB 1.242 15 residues pruned to eliminate duplicates Z: 6 4.890 1.803 0.409 0.534 0.600 0.400 CB 1.388 6 residues pruned to eliminate duplicates Z: 10 4.901 1.772 0.293 0.240 0.889 0.444 CB 1.084 15 residues pruned to eliminate duplicates Z: 10 15.448 1.913 0.659 0.804 1.000 0.667 CB 1.244 10 residues pruned to eliminate duplicates Z: 13 14.467 1.726 0.484 0.685 1.000 0.667 CB 1.376 13 residues pruned to eliminate duplicates Z: 9 17.848 1.925 0.867 0.790 1.000 0.375 CB 1.361 11 residues pruned to eliminate duplicates Z: 10 15.284 1.783 0.578 0.755 1.000 0.444 CB 1.442 10 residues pruned to eliminate duplicates Z: 11 12.832 1.634 0.754 0.733 1.000 0.700 CB 1.148 11 residues pruned to eliminate duplicates Z: 8 5.754 1.869 0.845 0.452 0.571 0.429 CB 1.159 7 residues pruned to eliminate duplicates Z: 9 15.174 1.770 0.788 0.821 1.000 0.750 CB 1.283 8 residues pruned to eliminate duplicates Z: 11 15.997 1.896 0.431 0.839 1.000 0.700 CB 1.393 11 residues pruned to eliminate duplicates Z: 12 14.495 1.968 1.010 0.681 0.818 0.545 CA 1.144 12 residues pruned to eliminate duplicates Z: 16 17.190 1.979 0.667 0.652 0.867 0.467 CB 1.348 16 residues pruned to eliminate duplicates Z: 13 17.227 2.040 0.505 0.715 0.917 0.583 CB 1.454 13 residues pruned to eliminate duplicates Z: 12 18.398 2.026 0.729 0.679 0.909 0.545 N 1.477 12 residues pruned to eliminate duplicates Z: 11 21.957 2.128 0.949 0.786 0.900 0.800 CB 1.446 12 residues pruned to eliminate duplicates Z: 11 22.404 2.076 1.000 0.773 1.000 0.600 CA 1.340 11 residues pruned to eliminate duplicates Z: 13 22.346 1.988 0.904 0.782 1.000 0.667 CA 1.330 13 residues pruned to eliminate duplicates Z: 11 18.721 2.031 0.693 0.775 0.900 0.800 CA 1.501 11 residues pruned to eliminate duplicates 6 1.690 1.399 0.534 0.261 0.600 0.400 CB 0.772 ? Z: 12 6.430 1.686 0.576 0.360 0.909 0.636 CB 0.933 12 residues pruned to eliminate duplicates Z: 13 9.296 1.778 0.522 0.466 0.917 0.917 CB 1.120 13 residues pruned to eliminate duplicates Z: 9 7.640 1.788 0.422 0.363 1.000 0.500 CB 1.232 9 residues pruned to eliminate duplicates Z: 8 6.638 1.786 0.347 0.458 1.000 0.571 CB 1.088 8 residues pruned to eliminate duplicates Z: 7 7.854 1.900 0.331 0.317 1.000 0.667 CA 1.553 7 residues pruned to eliminate duplicates Z: 7 6.864 1.814 0.532 0.321 1.000 0.833 CB 1.228 7 residues pruned to eliminate duplicates Z: 8 8.479 1.839 0.552 0.323 1.000 0.714 CB 1.364 8 residues pruned to eliminate duplicates Z: 9 5.898 1.717 0.475 0.321 0.875 0.500 CA 1.146 9 residues pruned to eliminate duplicates Z: 11 8.880 1.670 0.174 0.663 0.900 0.700 CB 1.368 9 residues pruned to eliminate duplicates Z: 10 12.037 1.631 0.412 0.891 1.000 0.889 CB 1.253 9 residues pruned to eliminate duplicates Z: 9 9.023 1.694 0.380 0.853 0.875 0.750 CB 1.153 9 residues pruned to eliminate duplicates Z: 11 9.706 1.627 0.339 0.724 0.900 0.500 CB 1.280 12 residues pruned to eliminate duplicates Z: 10 12.002 1.748 0.365 0.856 1.000 0.667 CB 1.236 11 residues pruned to eliminate duplicates Z: 12 9.891 1.594 0.341 0.848 1.000 0.636 CB 1.034 11 residues pruned to eliminate duplicates Z: 11 11.309 1.603 0.440 0.822 1.000 0.700 CB 1.171 11 residues pruned to eliminate duplicates Z: 7 5.077 1.732 0.391 0.352 0.833 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 6.995 1.818 0.519 0.351 1.000 0.500 CB 1.216 7 residues pruned to eliminate duplicates Z: 15 18.930 1.955 0.655 0.864 0.857 0.571 CA 1.337 15 residues pruned to eliminate duplicates Z: 12 13.574 1.825 0.648 0.889 0.818 0.455 N 1.198 12 residues pruned to eliminate duplicates Z: 19 24.372 1.876 0.710 0.898 1.000 0.556 CA 1.281 19 residues pruned to eliminate duplicates Z: 9 9.576 1.824 0.969 0.828 0.875 0.375 N 0.811 9 residues pruned to eliminate duplicates Z: 17 26.824 1.950 0.838 0.923 0.938 0.500 N 1.402 17 residues pruned to eliminate duplicates Z: 19 25.197 1.828 0.949 0.839 0.944 0.667 CA 1.318 19 residues pruned to eliminate duplicates Z: 13 25.002 2.062 0.998 0.758 0.917 0.333 N 1.519 13 residues pruned to eliminate duplicates Z: 18 27.417 1.939 1.072 0.908 0.824 0.647 CA 1.427 18 residues pruned to eliminate duplicates Z: 17 27.623 1.945 0.757 0.932 1.000 0.812 CA 1.411 17 residues pruned to eliminate duplicates Z: 17 23.766 1.958 0.708 0.880 0.875 0.688 CA 1.470 17 residues pruned to eliminate duplicates Z: 17 28.572 1.956 0.977 0.902 0.938 0.625 CA 1.405 17 residues pruned to eliminate duplicates Z: 18 28.327 1.901 0.967 0.915 1.000 0.765 CA 1.298 19 residues pruned to eliminate duplicates Z: 18 23.792 1.931 0.959 0.890 0.765 0.647 N 1.435 18 residues pruned to eliminate duplicates Z: 18 30.374 1.939 0.841 0.921 1.000 0.588 CA 1.452 17 residues pruned to eliminate duplicates Z: 18 31.163 1.910 1.141 0.937 0.882 0.588 N 1.458 19 residues pruned to eliminate duplicates Z: 6 4.642 1.640 0.759 0.743 1.000 0.400 CB 0.579 6 residues pruned to eliminate duplicates Z: 14 10.196 1.831 0.872 0.538 0.615 0.462 CB 1.292 14 residues pruned to eliminate duplicates Z: 11 5.489 1.828 0.434 0.266 0.900 0.200 CB 0.960 9 residues pruned to eliminate duplicates Z: 6 3.782 1.573 0.606 0.215 0.800 0.600 CA 1.170 6 residues pruned to eliminate duplicates Z: 6 7.641 2.088 0.475 0.460 0.800 0.400 CB 1.444 6 residues pruned to eliminate duplicates Z: 16 15.111 2.066 0.244 0.648 0.800 0.667 CB 1.652 16 residues pruned to eliminate duplicates Z: 16 12.288 2.020 0.412 0.472 0.867 0.533 CB 1.321 16 residues pruned to eliminate duplicates Z: 18 13.981 2.006 0.369 0.488 0.824 0.353 CB 1.518 18 residues pruned to eliminate duplicates Z: 16 8.123 1.980 0.381 0.284 0.733 0.400 CB 1.335 16 residues pruned to eliminate duplicates Z: 17 11.260 2.015 0.393 0.490 0.688 0.500 CB 1.474 17 residues pruned to eliminate duplicates Z: 10 14.531 1.803 0.613 0.838 1.000 0.889 CB 1.244 10 residues pruned to eliminate duplicates Z: 20 15.283 1.966 0.387 0.485 0.895 0.263 CB 1.458 19 residues pruned to eliminate duplicates Z: 11 14.332 1.840 0.524 0.876 0.900 0.600 CA 1.305 12 residues pruned to eliminate duplicates Z: 11 15.990 1.901 0.642 0.835 0.900 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 17 14.311 2.057 0.309 0.535 0.812 0.500 CB 1.579 17 residues pruned to eliminate duplicates Z: 17 13.479 2.061 0.457 0.505 0.812 0.250 CB 1.374 18 residues pruned to eliminate duplicates Z: 11 10.811 1.844 0.481 0.778 0.900 0.800 CA 1.089 9 residues pruned to eliminate duplicates Z: 10 13.751 1.979 0.570 0.841 1.000 0.667 CA 1.100 11 residues pruned to eliminate duplicates Z: 8 10.685 2.053 0.424 0.843 0.714 0.714 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 7.073 2.060 0.108 0.535 0.857 0.429 CB 1.320 8 residues pruned to eliminate duplicates Z: 12 10.847 1.975 0.199 0.490 0.909 0.364 CB 1.535 12 residues pruned to eliminate duplicates Z: 7 10.902 2.089 0.443 0.544 0.833 0.500 CB 1.698 7 residues pruned to eliminate duplicates Z: 17 11.751 1.808 0.517 0.379 0.875 0.312 CB 1.393 24 residues pruned to eliminate duplicates Z: 6 3.273 1.429 1.006 0.573 0.600 0.400 N 0.793 6 residues pruned to eliminate duplicates Z: 17 8.800 1.804 0.278 0.381 0.875 0.562 CA 1.237 17 residues pruned to eliminate duplicates Z: 15 8.939 1.914 0.167 0.461 0.786 0.571 CB 1.417 15 residues pruned to eliminate duplicates Z: 17 9.174 1.802 0.248 0.440 0.875 0.625 CB 1.240 17 residues pruned to eliminate duplicates Z: 16 8.071 1.827 0.184 0.455 0.867 0.467 CB 1.165 16 residues pruned to eliminate duplicates Z: 20 9.211 1.767 0.155 0.361 0.895 0.421 CB 1.343 20 residues pruned to eliminate duplicates Z: 13 13.382 1.950 0.390 0.466 1.000 0.417 CA 1.477 13 residues pruned to eliminate duplicates Z: 12 8.427 1.733 0.098 0.760 1.000 0.909 CB 1.060 12 residues pruned to eliminate duplicates Z: 14 11.081 1.841 0.269 0.586 0.923 0.538 CB 1.313 14 residues pruned to eliminate duplicates Z: 13 6.334 1.730 0.233 0.452 0.750 0.333 CB 1.200 13 residues pruned to eliminate duplicates Z: 13 9.254 1.792 0.674 0.524 0.833 0.667 CB 1.043 13 residues pruned to eliminate duplicates Z: 14 6.743 1.535 0.871 0.467 0.769 0.385 CB 0.875 14 residues pruned to eliminate duplicates Z: 11 16.746 1.864 0.838 0.856 1.000 0.700 CB 1.140 11 residues pruned to eliminate duplicates Z: 11 12.479 1.824 0.632 0.820 0.900 0.600 CB 1.115 11 residues pruned to eliminate duplicates Z: 11 14.707 1.880 0.817 0.848 0.900 0.700 CB 1.122 11 residues pruned to eliminate duplicates Z: 11 12.275 1.821 0.623 0.783 0.900 0.400 CB 1.138 11 residues pruned to eliminate duplicates Z: 13 13.234 1.762 0.486 0.842 1.000 0.917 CB 1.087 11 residues pruned to eliminate duplicates Z: 12 12.864 1.735 0.722 0.778 0.909 0.636 CB 1.117 12 residues pruned to eliminate duplicates Z: 22 9.323 1.644 0.494 0.525 0.810 0.476 CB 0.998 22 residues pruned to eliminate duplicates Z: 17 8.241 1.722 0.578 0.295 0.938 0.375 CB 1.018 17 residues pruned to eliminate duplicates Z: 17 10.552 1.827 0.377 0.383 1.000 0.438 CB 1.188 14 residues pruned to eliminate duplicates Z: 6 6.330 1.695 0.654 0.338 1.000 0.600 CB 1.205 6 residues pruned to eliminate duplicates Z: 16 12.792 1.886 0.411 0.447 1.000 0.467 CB 1.311 14 residues pruned to eliminate duplicates Z: 6 3.282 1.406 0.022 0.388 1.000 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 11 5.091 1.679 0.109 0.431 0.800 0.600 CB 1.161 11 residues pruned to eliminate duplicates Z: 9 6.586 1.823 0.162 0.493 0.875 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 10 7.906 1.641 0.324 0.548 0.889 0.556 CB 1.302 10 residues pruned to eliminate duplicates Z: 14 18.573 2.050 0.619 0.835 0.923 0.846 CB 1.259 14 residues pruned to eliminate duplicates Z: 15 16.534 1.915 0.771 0.723 0.929 0.714 CB 1.147 15 residues pruned to eliminate duplicates Z: 13 17.550 2.073 0.820 0.717 0.833 0.500 CB 1.323 13 residues pruned to eliminate duplicates Z: 15 19.380 1.972 0.717 0.839 0.929 0.786 CB 1.230 15 residues pruned to eliminate duplicates Z: 14 22.436 2.075 0.918 0.885 0.923 0.692 CB 1.222 14 residues pruned to eliminate duplicates Z: 13 19.433 2.035 0.851 0.820 0.917 0.750 CB 1.231 13 residues pruned to eliminate duplicates Z: 12 19.746 2.105 0.731 0.878 1.000 0.727 CB 1.186 12 residues pruned to eliminate duplicates Z: 13 22.994 2.106 0.890 0.907 1.000 0.750 CB 1.185 13 residues pruned to eliminate duplicates Z: 12 21.569 2.093 0.909 0.886 1.000 0.818 CB 1.174 12 residues pruned to eliminate duplicates Z: 14 21.989 2.021 0.982 0.921 1.000 0.769 CB 1.072 14 residues pruned to eliminate duplicates Z: 15 17.826 1.964 0.910 0.772 0.857 0.643 CB 1.165 15 residues pruned to eliminate duplicates Z: 13 22.238 2.064 1.020 0.857 0.917 0.667 CB 1.238 13 residues pruned to eliminate duplicates Z: 15 20.463 1.953 0.888 0.820 0.929 0.500 CB 1.210 15 residues pruned to eliminate duplicates Z: 17 17.474 1.787 0.571 0.802 1.000 0.688 CA 1.196 17 residues pruned to eliminate duplicates Z: 18 27.304 1.962 0.851 0.857 1.000 0.588 CB 1.343 17 residues pruned to eliminate duplicates Z: 18 28.070 1.943 0.780 0.894 1.000 0.765 CB 1.412 19 residues pruned to eliminate duplicates Z: 15 22.572 1.968 0.583 0.909 1.000 0.929 CA 1.375 15 residues pruned to eliminate duplicates Z: 18 24.358 1.951 0.558 0.926 1.000 0.824 CA 1.363 18 residues pruned to eliminate duplicates Z: 15 24.218 1.952 0.807 0.892 0.929 0.786 CA 1.419 15 residues pruned to eliminate duplicates Z: 18 22.796 1.860 0.751 0.829 1.000 0.765 CA 1.277 18 residues pruned to eliminate duplicates Z: 14 23.283 1.988 1.067 0.778 0.923 0.692 CB 1.332 14 residues pruned to eliminate duplicates Z: 18 27.446 1.931 0.789 0.900 1.000 0.765 CB 1.376 18 residues pruned to eliminate duplicates Z: 16 22.883 1.988 0.752 0.756 0.933 0.600 CB 1.447 16 residues pruned to eliminate duplicates Z: 18 23.464 1.937 0.753 0.813 1.000 0.706 CB 1.276 18 residues pruned to eliminate duplicates Z: 20 21.366 1.861 0.753 0.806 0.947 0.737 CB 1.215 20 residues pruned to eliminate duplicates Z: 19 27.487 1.956 0.793 0.864 1.000 0.722 CB 1.355 19 residues pruned to eliminate duplicates Z: 15 25.900 1.835 0.953 0.887 0.929 0.714 CB 1.500 15 residues pruned to eliminate duplicates Z: 20 25.306 1.878 0.818 0.812 1.000 0.632 CB 1.296 20 residues pruned to eliminate duplicates Z: 8 5.545 1.853 0.360 0.269 0.714 0.571 CB 1.514 9 residues pruned to eliminate duplicates Z: 7 7.995 1.707 0.214 0.859 1.000 0.833 CB 1.159 7 residues pruned to eliminate duplicates Z: 8 8.597 1.627 0.610 0.693 0.857 0.571 CA 1.213 8 residues pruned to eliminate duplicates Z: 8 9.497 1.658 0.561 0.762 0.857 0.857 CA 1.282 8 residues pruned to eliminate duplicates Z: 7 8.865 1.726 0.487 0.775 1.000 0.667 CA 1.106 7 residues pruned to eliminate duplicates Z: 7 11.802 1.747 0.707 0.810 1.000 0.833 CA 1.234 7 residues pruned to eliminate duplicates Z: 7 9.813 1.699 0.566 0.816 1.000 0.833 CB 1.145 8 residues pruned to eliminate duplicates Z: 8 8.489 1.618 0.532 0.673 0.857 0.429 N 1.288 10 residues pruned to eliminate duplicates Z: 8 5.246 1.509 0.204 0.635 1.000 0.286 N 0.961 8 residues pruned to eliminate duplicates Z: 12 5.572 1.728 0.426 0.337 0.636 0.364 N 1.281 12 residues pruned to eliminate duplicates Z: 9 5.331 1.852 0.251 0.375 0.875 0.625 CB 1.062 9 residues pruned to eliminate duplicates Z: 10 6.433 1.815 0.148 0.384 0.778 0.556 CB 1.498 10 residues pruned to eliminate duplicates Z: 12 4.695 1.706 0.334 0.360 0.545 0.364 CB 1.327 11 residues pruned to eliminate duplicates Z: 6 2.968 1.496 0.754 0.332 0.600 0.400 N 1.014 6 residues pruned to eliminate duplicates Z: 7 8.885 1.803 0.739 0.846 0.833 0.333 N 1.032 7 residues pruned to eliminate duplicates Z: 6 8.556 1.947 0.526 0.796 0.800 0.600 N 1.242 6 residues pruned to eliminate duplicates Z: 7 5.395 1.832 0.476 0.683 0.667 0.333 N 1.033 7 residues pruned to eliminate duplicates Z: 7 7.138 1.797 0.348 0.736 0.833 0.333 N 1.168 7 residues pruned to eliminate duplicates Z: 8 7.336 1.719 0.464 0.657 0.857 0.429 CA 1.111 8 residues pruned to eliminate duplicates Z: 8 10.110 1.720 0.569 0.745 0.857 0.429 CA 1.327 7 residues pruned to eliminate duplicates Z: 12 9.812 1.549 0.474 0.681 1.000 0.545 CA 1.097 18 residues pruned to eliminate duplicates Z: 6 2.663 1.127 0.540 0.855 1.000 0.200 N 0.506 6 residues pruned to eliminate duplicates Z: 7 4.992 1.832 0.600 0.477 0.833 0.500 CB 0.854 6 residues pruned to eliminate duplicates Z: 10 7.494 1.857 0.298 0.576 0.889 0.333 CA 1.084 7 residues pruned to eliminate duplicates Z: 12 10.806 1.881 0.361 0.791 0.909 0.818 CA 1.084 12 residues pruned to eliminate duplicates Z: 11 10.240 2.000 0.633 0.693 0.800 0.700 CB 1.039 14 residues pruned to eliminate duplicates Z: 6 5.533 1.840 0.111 0.647 0.800 0.600 CB 1.319 6 residues pruned to eliminate duplicates Z: 7 7.915 1.968 0.422 0.737 0.833 0.333 CB 1.120 7 residues pruned to eliminate duplicates Z: 12 9.661 1.954 0.489 0.577 0.818 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 22 13.776 1.773 0.664 0.542 0.810 0.429 CA 1.208 22 residues pruned to eliminate duplicates Z: 9 13.605 1.835 0.622 0.805 1.000 0.875 CB 1.238 9 residues pruned to eliminate duplicates Z: 6 11.347 1.777 0.926 0.718 1.000 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 7 6.539 1.919 0.304 0.656 0.833 0.500 CB 1.107 7 residues pruned to eliminate duplicates Z: 8 7.212 1.762 0.740 0.620 0.857 0.429 CB 0.927 8 residues pruned to eliminate duplicates 344 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 16 E: 11 F: 20 G: 19 H: 12 I: 8 J: 9 K: 13 L: 11 M: 11 N: 8 O: 18 P: 21 Q: 19 R: 27 S: 17 T: 19 U: 7 V: 9 W: 13 X: 27 Y: 6 CC for partial structure against native data = 26.69 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.416, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3169 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 603 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 21.991 2.036 1.146 0.805 0.900 0.500 CA 1.355 B: 8 10.557 2.027 0.313 0.878 0.857 0.714 CB 1.269 C: 19 24.607 1.858 0.745 0.897 0.944 0.667 CA 1.357 D: 11 16.167 1.933 0.344 0.824 1.000 0.800 CB 1.487 8 residues pruned to eliminate duplicates E: 7 8.133 1.736 0.561 0.763 0.833 0.667 N 1.164 F: 16 20.575 1.898 0.647 0.840 0.933 0.467 CB 1.359 G: 11 19.760 2.095 0.813 0.774 0.900 0.700 CB 1.435 10 residues pruned to eliminate duplicates H: 19 24.353 1.853 0.639 0.923 1.000 0.778 CB 1.328 16 residues pruned to eliminate duplicates I: 11 14.979 1.991 0.571 0.787 0.900 0.600 CB 1.308 11 residues pruned to eliminate duplicates J: 6 6.098 1.808 0.361 0.469 0.800 0.800 CB 1.429 K: 7 12.972 1.971 0.584 0.862 1.000 0.667 CB 1.245 7 residues pruned to eliminate duplicates L: 8 4.242 1.507 0.371 0.492 0.857 0.571 CB 0.913 8 residues pruned to eliminate duplicates M: 10 23.815 2.153 0.964 0.891 0.889 0.444 CB 1.519 11 residues pruned to eliminate duplicates N: 14 25.927 1.957 1.031 0.903 0.923 0.615 CB 1.396 O: 8 5.180 1.657 0.226 0.362 1.000 0.429 CB 1.118 7 residues pruned to eliminate duplicates P: 8 11.244 1.988 0.282 0.793 0.857 0.571 CA 1.504 8 residues pruned to eliminate duplicates Q: 13 21.875 2.021 0.692 0.830 1.000 0.583 CB 1.388 13 residues pruned to eliminate duplicates R: 9 14.247 1.871 0.737 0.790 1.000 0.625 CB 1.202 9 residues pruned to eliminate duplicates S: 11 18.789 2.105 0.668 0.772 1.000 0.600 CA 1.331 11 residues pruned to eliminate duplicates T: 11 22.620 2.031 0.956 0.866 1.000 0.700 CB 1.318 10 residues pruned to eliminate duplicates U: 8 13.109 2.063 0.388 0.790 0.857 0.714 CB 1.565 V: 12 8.081 1.923 0.425 0.524 0.818 0.727 CB 1.061 W: 18 19.802 1.820 0.594 0.854 0.941 0.765 CB 1.299 18 residues pruned to eliminate duplicates X: 7 7.703 1.920 0.245 0.841 1.000 0.833 CB 0.980 7 residues pruned to eliminate duplicates Y: 18 23.698 1.875 0.640 0.914 1.000 0.765 CA 1.322 17 residues pruned to eliminate duplicates Z: 9 5.472 1.780 0.192 0.372 0.875 0.500 CB 1.195 Z: 10 15.365 2.123 0.285 0.870 1.000 1.000 CA 1.370 10 residues pruned to eliminate duplicates Z: 10 15.087 1.963 0.432 0.868 1.000 0.889 CB 1.308 10 residues pruned to eliminate duplicates Z: 10 5.265 1.606 0.010 0.845 1.000 0.778 CB 0.804 Z: 9 8.688 1.872 0.114 0.876 0.875 0.750 CB 1.223 9 residues pruned to eliminate duplicates Z: 6 12.089 2.128 0.447 0.869 1.000 1.000 CB 1.282 6 residues pruned to eliminate duplicates Z: 7 7.708 1.816 0.473 0.445 1.000 0.667 CB 1.246 7 residues pruned to eliminate duplicates Z: 10 4.589 1.510 0.139 0.550 0.889 0.556 CB 0.953 Z: 15 12.921 1.758 0.228 0.837 0.857 0.643 CB 1.395 15 residues pruned to eliminate duplicates Z: 15 23.811 1.998 0.710 0.847 0.929 0.786 CB 1.489 15 residues pruned to eliminate duplicates Z: 7 13.121 1.830 0.520 0.835 1.000 0.667 CA 1.442 7 residues pruned to eliminate duplicates Z: 19 22.640 1.925 0.375 0.895 1.000 0.889 CA 1.446 19 residues pruned to eliminate duplicates Z: 11 20.330 2.051 0.813 0.860 1.000 0.700 CA 1.271 11 residues pruned to eliminate duplicates Z: 6 3.153 1.571 -0.169 0.602 1.000 0.800 CB 0.980 Z: 10 24.905 2.227 0.758 0.866 1.000 0.667 CB 1.553 10 residues pruned to eliminate duplicates Z: 12 14.577 1.896 0.688 0.778 0.909 0.455 CB 1.182 Z: 17 28.176 2.029 0.648 0.911 1.000 0.750 CB 1.494 14 residues pruned to eliminate duplicates Z: 15 18.375 1.920 0.425 0.885 0.929 0.857 CA 1.396 15 residues pruned to eliminate duplicates Z: 17 20.334 1.815 0.822 0.894 0.875 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 19 20.846 1.941 0.315 0.913 0.944 0.889 CA 1.442 18 residues pruned to eliminate duplicates Z: 8 5.783 1.679 0.261 0.404 1.000 0.571 CA 1.142 7 residues pruned to eliminate duplicates Z: 9 18.655 2.076 0.701 0.846 1.000 0.750 CA 1.388 Z: 7 5.038 1.704 0.170 0.623 1.000 0.667 CB 0.919 8 residues pruned to eliminate duplicates Z: 12 11.798 1.860 0.548 0.840 0.818 0.727 CA 1.128 12 residues pruned to eliminate duplicates Z: 10 3.964 1.675 0.086 0.414 0.667 0.556 N 1.193 Z: 10 18.075 2.103 0.667 0.888 0.889 0.667 CA 1.392 10 residues pruned to eliminate duplicates Z: 6 4.788 1.765 0.333 0.763 1.000 1.000 CB 0.721 Z: 8 13.905 1.678 0.889 0.816 1.000 0.714 CB 1.260 Z: 6 5.085 1.813 0.407 0.421 0.800 0.800 CB 1.210 Z: 10 12.411 1.938 0.612 0.824 0.778 0.667 CA 1.285 10 residues pruned to eliminate duplicates Z: 14 22.758 1.954 0.566 0.900 1.000 0.846 CA 1.474 14 residues pruned to eliminate duplicates Z: 21 8.626 1.693 0.179 0.394 0.850 0.400 CB 1.271 Z: 7 5.616 1.532 0.598 0.718 0.833 0.667 N 0.922 7 residues pruned to eliminate duplicates Z: 15 16.243 1.829 0.642 0.848 0.929 0.571 CB 1.155 15 residues pruned to eliminate duplicates Z: 11 12.436 1.915 0.238 0.834 1.000 0.600 CA 1.244 11 residues pruned to eliminate duplicates Z: 18 26.537 1.864 0.810 0.919 1.000 0.824 N 1.345 18 residues pruned to eliminate duplicates Z: 14 21.990 1.980 0.588 0.879 1.000 0.846 CA 1.406 15 residues pruned to eliminate duplicates Z: 12 18.289 1.959 0.707 0.810 1.000 0.818 CA 1.259 12 residues pruned to eliminate duplicates Z: 9 5.027 1.720 0.003 0.496 0.875 0.375 CB 1.182 Z: 6 6.858 1.666 0.447 0.816 1.000 0.800 CB 0.966 Z: 8 7.691 1.991 0.470 0.398 0.857 0.571 CB 1.291 Z: 6 10.146 1.738 0.386 0.782 1.000 0.800 CA 1.470 Z: 7 9.290 1.743 0.373 0.872 1.000 0.667 CB 1.155 6 residues pruned to eliminate duplicates Z: 12 17.333 1.975 0.667 0.881 1.000 0.727 CA 1.149 12 residues pruned to eliminate duplicates Z: 10 10.796 1.923 0.426 0.800 0.889 0.889 CA 1.136 10 residues pruned to eliminate duplicates Z: 6 6.610 1.783 0.202 0.823 0.800 0.600 CA 1.303 6 residues pruned to eliminate duplicates Z: 12 8.214 1.690 0.272 0.791 0.909 0.909 CB 0.981 10 residues pruned to eliminate duplicates Z: 9 2.875 1.644 0.100 0.261 0.875 0.500 CB 0.844 Z: 6 5.703 1.709 0.594 0.674 1.000 0.800 CB 0.797 Z: 13 14.682 1.934 0.446 0.892 0.917 0.750 CB 1.187 13 residues pruned to eliminate duplicates Z: 18 18.709 1.955 0.320 0.933 1.000 0.941 CA 1.227 17 residues pruned to eliminate duplicates Z: 9 7.367 1.726 0.500 0.784 0.875 0.375 CB 0.896 Z: 11 9.705 1.804 0.407 0.857 1.000 0.800 CB 0.891 16 residues pruned to eliminate duplicates Z: 11 11.293 1.732 0.831 0.781 1.000 0.900 CB 0.879 16 residues pruned to eliminate duplicates Z: 17 19.706 1.873 0.556 0.803 0.938 0.625 CA 1.383 17 residues pruned to eliminate duplicates Z: 7 12.280 2.015 0.312 0.788 1.000 0.667 CB 1.472 7 residues pruned to eliminate duplicates Z: 7 11.485 2.185 0.315 0.670 0.833 0.333 CB 1.674 7 residues pruned to eliminate duplicates Z: 14 12.923 1.889 0.786 0.851 0.769 0.538 CB 1.023 12 residues pruned to eliminate duplicates Z: 9 2.754 1.388 0.145 0.285 0.750 0.500 O 1.041 Z: 9 8.227 1.857 0.360 0.393 1.000 0.750 CB 1.290 6 residues pruned to eliminate duplicates Z: 6 5.331 1.806 0.271 0.863 1.000 1.000 CB 0.762 Z: 7 9.344 2.104 0.377 0.793 0.667 0.500 CB 1.528 7 residues pruned to eliminate duplicates Z: 7 3.221 1.401 1.102 0.387 0.500 0.333 C 1.007 Z: 19 30.418 1.948 0.855 0.932 1.000 0.778 CB 1.386 18 residues pruned to eliminate duplicates Z: 8 2.959 1.617 0.157 0.393 0.714 0.429 CB 0.938 Z: 9 6.178 1.816 0.275 0.280 1.000 0.500 CA 1.209 10 residues pruned to eliminate duplicates Z: 10 9.737 1.909 0.621 0.763 1.000 0.667 CB 0.831 10 residues pruned to eliminate duplicates Z: 8 9.624 2.142 0.275 0.647 0.714 0.571 CB 1.626 8 residues pruned to eliminate duplicates Z: 9 11.653 1.776 0.659 0.853 1.000 0.875 CB 1.033 10 residues pruned to eliminate duplicates Z: 11 6.544 1.635 0.373 0.501 0.900 0.500 N 1.023 10 residues pruned to eliminate duplicates Z: 8 10.682 1.717 0.318 0.841 1.000 0.714 O 1.330 Z: 9 2.689 1.462 0.298 0.213 0.750 0.375 CB 0.937 Z: 9 9.521 1.973 0.470 0.743 1.000 0.625 CB 0.934 9 residues pruned to eliminate duplicates Z: 6 5.987 1.866 0.031 0.763 0.800 0.600 CA 1.378 6 residues pruned to eliminate duplicates Z: 21 8.830 1.842 0.354 0.366 0.750 0.500 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 10.501 1.749 0.576 0.784 0.900 0.700 CA 1.043 11 residues pruned to eliminate duplicates Z: 18 21.392 1.870 0.540 0.892 1.000 0.647 CB 1.295 18 residues pruned to eliminate duplicates Z: 16 18.767 1.839 0.556 0.887 1.000 0.733 CB 1.221 14 residues pruned to eliminate duplicates Z: 6 5.911 1.771 0.313 0.425 1.000 0.800 CB 1.228 6 residues pruned to eliminate duplicates Z: 18 6.166 1.599 0.400 0.239 0.765 0.529 N 1.182 Z: 14 14.730 1.952 0.357 0.899 0.923 0.923 CB 1.195 14 residues pruned to eliminate duplicates Z: 9 11.001 1.603 0.536 0.880 1.000 1.000 CA 1.144 9 residues pruned to eliminate duplicates Z: 15 14.375 1.863 0.528 0.835 0.857 0.714 CB 1.180 15 residues pruned to eliminate duplicates Z: 8 7.465 1.854 0.312 0.470 1.000 0.571 CB 1.196 10 residues pruned to eliminate duplicates Z: 10 10.158 1.686 0.252 0.828 0.889 0.667 O 1.359 8 residues pruned to eliminate duplicates Z: 7 7.336 1.746 0.043 0.893 1.000 0.833 N 1.181 6 residues pruned to eliminate duplicates Z: 9 8.551 1.674 0.167 0.831 1.000 0.750 CB 1.162 7 residues pruned to eliminate duplicates Z: 16 8.086 1.816 0.587 0.403 0.733 0.467 CB 1.093 9 residues pruned to eliminate duplicates Z: 10 11.523 1.838 0.312 0.889 1.000 1.000 CA 1.147 10 residues pruned to eliminate duplicates Z: 8 2.479 1.537 0.056 0.312 0.714 0.286 CB 0.995 Z: 6 2.231 1.583 -0.177 0.413 0.600 0.400 C 1.397 7 1.600 1.339 0.432 0.208 0.667 0.333 CA 0.722 ? Z: 8 3.133 1.779 0.247 0.346 0.571 0.571 CB 1.104 Z: 14 20.069 1.932 0.764 0.918 1.000 0.692 CB 1.152 15 residues pruned to eliminate duplicates Z: 13 12.906 2.025 0.101 0.886 1.000 0.750 CA 1.206 13 residues pruned to eliminate duplicates Z: 6 2.429 1.255 0.861 0.414 0.800 0.600 CB 0.636 Z: 10 20.706 2.186 0.687 0.804 1.000 0.556 CA 1.435 10 residues pruned to eliminate duplicates Z: 19 23.310 1.806 0.787 0.886 1.000 0.833 CB 1.228 19 residues pruned to eliminate duplicates Z: 7 7.755 1.818 0.293 0.616 1.000 0.833 N 1.207 9 residues pruned to eliminate duplicates Z: 10 3.242 1.331 0.550 0.397 0.778 0.333 CB 0.751 Z: 8 3.993 1.814 -0.191 0.528 0.857 0.429 CB 1.167 Z: 18 28.700 1.920 0.924 0.909 0.941 0.588 CA 1.420 19 residues pruned to eliminate duplicates Z: 7 9.820 1.699 0.689 0.791 0.833 0.833 N 1.299 8 residues pruned to eliminate duplicates Z: 8 5.495 1.565 0.363 0.471 0.857 0.571 N 1.171 10 residues pruned to eliminate duplicates Z: 11 14.163 1.777 0.460 0.896 1.000 0.900 CB 1.237 8 residues pruned to eliminate duplicates Z: 12 8.762 1.943 0.348 0.550 0.818 0.545 N 1.175 12 residues pruned to eliminate duplicates Z: 11 7.279 1.875 0.235 0.405 0.900 0.600 CB 1.221 9 residues pruned to eliminate duplicates Z: 14 21.667 1.860 0.847 0.886 1.000 0.769 CB 1.262 14 residues pruned to eliminate duplicates Z: 18 11.729 1.802 0.271 0.506 0.941 0.647 CA 1.311 21 residues pruned to eliminate duplicates Z: 8 3.048 1.752 0.016 0.499 0.714 0.571 CB 0.907 6 residues pruned to eliminate duplicates Z: 15 10.646 1.828 0.202 0.770 0.857 0.643 CB 1.189 15 residues pruned to eliminate duplicates Z: 12 12.841 1.862 0.315 0.791 0.909 0.818 CA 1.348 11 residues pruned to eliminate duplicates 6 1.943 1.525 0.326 0.868 1.000 0.800 CB 0.314 ? Z: 6 7.100 1.469 0.317 0.845 1.000 0.800 CB 1.220 Z: 9 12.468 1.950 0.448 0.874 1.000 0.875 CB 1.136 9 residues pruned to eliminate duplicates Z: 12 6.676 1.904 0.039 0.477 0.727 0.455 CA 1.432 12 residues pruned to eliminate duplicates Z: 11 13.613 1.741 1.081 0.764 0.900 0.700 CA 1.045 10 residues pruned to eliminate duplicates Z: 7 5.647 1.697 1.056 0.384 0.667 0.500 CB 1.122 Z: 12 19.667 1.997 0.848 0.708 1.000 0.727 CA 1.330 12 residues pruned to eliminate duplicates Z: 11 4.042 1.348 0.430 0.283 0.900 0.600 CB 0.940 Z: 6 6.528 1.904 0.362 0.735 0.800 0.400 CB 1.139 6 residues pruned to eliminate duplicates Z: 14 22.460 1.938 0.869 0.884 0.923 0.692 CA 1.346 14 residues pruned to eliminate duplicates Z: 19 30.632 1.975 1.052 0.915 0.944 0.611 CB 1.333 19 residues pruned to eliminate duplicates Z: 9 4.410 1.683 0.452 0.197 0.750 0.375 CB 1.220 9 residues pruned to eliminate duplicates Z: 8 3.739 1.409 0.501 0.348 0.857 0.714 N 0.919 5 residues pruned to eliminate duplicates Z: 19 25.053 1.831 0.809 0.933 1.000 0.778 CB 1.245 19 residues pruned to eliminate duplicates Z: 10 3.531 1.708 0.230 0.312 0.556 0.333 CB 1.241 Z: 7 7.706 1.568 1.069 0.542 0.833 0.667 CB 1.118 6 residues pruned to eliminate duplicates Z: 12 6.354 1.854 0.354 0.321 0.818 0.545 N 1.136 Z: 8 3.292 1.446 0.404 0.271 0.714 0.429 CB 1.112 Z: 16 22.689 1.898 0.664 0.874 0.933 0.867 N 1.447 16 residues pruned to eliminate duplicates Z: 16 5.636 1.554 0.409 0.406 0.800 0.400 CB 0.917 9 residues pruned to eliminate duplicates Z: 14 7.366 1.598 0.420 0.271 1.000 0.538 CB 1.168 Z: 8 2.184 1.679 0.097 0.405 0.571 0.571 CB 0.867 7 residues pruned to eliminate duplicates Z: 9 3.267 1.755 0.045 0.455 0.750 0.750 CA 0.879 9 residues pruned to eliminate duplicates Z: 10 10.482 1.786 0.720 0.708 1.000 0.778 CB 0.941 10 residues pruned to eliminate duplicates Z: 10 16.475 1.930 0.828 0.872 1.000 0.667 CA 1.134 11 residues pruned to eliminate duplicates Z: 6 2.355 1.016 0.408 0.676 1.000 0.800 O 0.626 Z: 10 7.193 1.687 0.446 0.346 1.000 0.444 CB 1.162 9 residues pruned to eliminate duplicates Z: 6 2.892 1.493 0.084 0.468 0.800 0.600 CA 1.032 Z: 9 4.778 1.718 0.819 0.686 0.375 0.250 CB 1.216 9 residues pruned to eliminate duplicates Z: 11 10.319 1.630 0.840 0.819 0.800 0.600 CB 1.031 10 residues pruned to eliminate duplicates Z: 7 3.192 1.319 0.565 0.515 0.833 0.500 CB 0.746 Z: 12 14.542 1.811 0.725 0.736 0.909 0.818 CA 1.249 11 residues pruned to eliminate duplicates Z: 10 7.946 1.504 0.604 0.625 1.000 0.444 CB 0.976 9 residues pruned to eliminate duplicates Z: 8 5.884 1.721 0.810 0.530 0.571 0.429 N 1.213 8 residues pruned to eliminate duplicates Z: 12 7.392 1.742 0.480 0.379 0.727 0.545 CB 1.352 Z: 8 12.344 1.932 0.399 0.798 0.857 0.571 CB 1.552 8 residues pruned to eliminate duplicates Z: 15 22.105 1.889 0.696 0.832 1.000 0.643 CB 1.384 15 residues pruned to eliminate duplicates Z: 6 4.965 1.708 0.422 0.429 0.800 0.600 CB 1.230 6 residues pruned to eliminate duplicates 6 1.737 1.599 0.093 0.536 0.800 0.400 CB 0.536 ? Z: 7 4.428 1.562 0.206 0.489 0.833 0.833 N 1.164 7 residues pruned to eliminate duplicates Z: 12 8.564 1.826 0.288 0.489 0.909 0.455 N 1.220 12 residues pruned to eliminate duplicates Z: 9 5.311 1.483 0.339 0.706 0.750 0.500 N 1.045 9 residues pruned to eliminate duplicates Z: 6 3.219 1.322 0.161 0.712 0.800 0.600 CB 0.968 Z: 6 2.289 1.118 0.375 0.539 0.800 0.600 N 0.801 Z: 8 6.036 2.079 0.163 0.379 0.857 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 6 3.433 1.571 0.573 0.396 1.000 0.800 CA 0.693 6 residues pruned to eliminate duplicates Z: 8 8.430 1.460 0.819 0.644 1.000 0.571 CB 1.049 13 residues pruned to eliminate duplicates Z: 9 6.271 1.641 0.533 0.705 1.000 0.625 CA 0.732 9 residues pruned to eliminate duplicates Z: 14 9.042 1.860 0.267 0.552 0.923 0.615 N 1.095 14 residues pruned to eliminate duplicates Z: 6 4.690 1.681 0.476 0.809 0.800 0.600 CB 0.807 Z: 6 5.744 1.464 0.835 0.412 1.000 0.600 CB 1.048 Z: 6 5.093 1.743 0.091 0.558 1.000 0.200 CA 1.132 6 residues pruned to eliminate duplicates Z: 15 9.995 1.870 0.260 0.485 0.857 0.500 CB 1.343 15 residues pruned to eliminate duplicates Z: 8 10.821 1.988 0.302 0.906 1.000 0.857 CB 1.124 8 residues pruned to eliminate duplicates 6 1.550 1.578 -0.141 0.299 0.600 0.400 N 1.067 ? Z: 8 2.324 1.333 0.379 0.205 0.857 0.286 CB 0.791 Z: 7 3.991 1.971 0.363 0.558 0.500 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 17 8.048 1.769 0.275 0.449 0.875 0.500 CB 1.075 Z: 15 3.668 1.492 0.339 0.157 0.786 0.357 CB 0.950 9 residues pruned to eliminate duplicates Z: 9 3.283 1.380 0.319 0.458 0.875 0.500 CB 0.761 9 residues pruned to eliminate duplicates Z: 11 14.892 1.793 0.696 0.856 1.000 0.600 CB 1.142 11 residues pruned to eliminate duplicates Z: 13 5.613 1.604 0.406 0.362 0.750 0.333 CB 1.111 Z: 14 12.801 1.849 0.346 0.775 0.923 0.769 CB 1.212 14 residues pruned to eliminate duplicates 7 1.433 1.257 0.593 0.091 0.667 0.667 CB 0.741 ? Z: 6 4.256 1.220 0.677 0.847 1.000 0.800 CB 0.690 Z: 6 2.711 1.943 0.094 0.285 0.800 0.800 CB 0.907 6 residues pruned to eliminate duplicates Z: 6 7.131 1.673 0.513 0.569 1.000 0.600 N 1.179 Z: 9 5.397 1.655 0.185 0.421 0.875 0.375 CB 1.208 10 residues pruned to eliminate duplicates Z: 7 6.299 1.566 0.377 0.761 0.833 0.833 CA 1.135 7 residues pruned to eliminate duplicates Z: 9 6.491 1.414 0.389 0.587 0.875 0.625 C 1.229 9 residues pruned to eliminate duplicates Z: 6 2.457 1.238 1.101 0.725 1.000 0.800 CB 0.345 6 residues pruned to eliminate duplicates Z: 19 4.291 1.641 0.476 0.298 0.611 0.333 CB 0.856 26 residues pruned to eliminate duplicates 7 1.906 1.296 0.200 0.264 0.667 0.500 N 0.982 ? Z: 6 3.025 1.369 0.242 0.444 0.800 0.600 CB 1.053 Z: 8 6.050 1.835 0.215 0.482 0.857 0.857 CB 1.218 7 residues pruned to eliminate duplicates Z: 8 4.487 1.517 0.509 0.405 0.714 0.429 CB 1.146 Z: 6 4.908 1.435 0.495 0.604 1.000 0.800 N 0.926 Z: 7 3.133 1.538 0.466 0.315 0.667 0.667 CB 1.045 Z: 6 4.038 1.351 0.204 0.682 0.800 0.600 O 1.174 6 residues pruned to eliminate duplicates Z: 7 2.973 1.239 0.186 0.572 1.000 0.833 C 0.771 Z: 23 9.343 1.628 0.469 0.433 0.818 0.500 CB 1.091 18 residues pruned to eliminate duplicates Z: 19 23.078 1.835 0.848 0.908 1.000 0.833 CB 1.139 19 residues pruned to eliminate duplicates Z: 6 5.262 1.711 -0.028 0.747 1.000 0.800 CB 1.134 Z: 9 13.127 1.705 0.804 0.813 0.875 0.625 CA 1.313 9 residues pruned to eliminate duplicates Z: 6 5.167 1.595 0.503 0.811 0.800 0.800 CB 0.919 Z: 7 6.969 1.798 0.539 0.455 1.000 0.833 CA 1.076 7 residues pruned to eliminate duplicates Z: 7 6.971 1.533 0.407 0.695 1.000 0.833 O 1.104 7 residues pruned to eliminate duplicates Z: 18 3.879 1.531 0.319 0.332 0.765 0.412 CB 0.732 10 residues pruned to eliminate duplicates Z: 9 3.734 1.763 0.338 0.292 1.000 0.375 CB 0.707 4 residues pruned to eliminate duplicates Z: 11 5.056 1.632 0.247 0.468 0.700 0.300 N 1.160 11 residues pruned to eliminate duplicates Z: 7 3.115 1.526 0.294 0.407 0.833 0.500 O 0.852 Z: 8 8.626 1.637 0.905 0.762 0.857 0.571 N 0.967 8 residues pruned to eliminate duplicates Z: 6 3.513 1.273 0.827 0.388 0.800 0.400 CB 0.951 Z: 8 2.335 1.362 0.427 0.375 0.571 0.429 CA 0.908 Z: 8 3.891 1.544 0.274 0.357 0.714 0.286 O 1.222 7 residues pruned to eliminate duplicates Z: 7 2.551 1.704 0.454 0.183 0.500 0.500 N 1.232 7 residues pruned to eliminate duplicates Z: 6 2.016 1.438 0.472 0.265 0.800 0.400 CB 0.696 Z: 9 12.171 1.757 1.089 0.798 1.000 0.750 CB 0.903 9 residues pruned to eliminate duplicates Z: 8 2.714 1.232 0.470 0.298 0.714 0.571 N 0.994 Z: 9 3.213 1.286 0.390 0.264 0.875 0.875 C 0.950 Z: 9 4.728 1.360 0.290 0.430 0.875 0.500 CB 1.171 8 residues pruned to eliminate duplicates Z: 18 25.438 1.854 0.896 0.876 0.941 0.706 N 1.355 17 residues pruned to eliminate duplicates 8 1.758 1.075 0.666 0.328 0.714 0.286 N 0.628 ? Z: 10 10.960 1.611 0.474 0.883 0.889 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 8 2.234 1.482 0.253 0.296 0.571 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 6 3.267 1.424 0.954 0.344 0.600 0.600 CA 1.037 Z: 9 3.823 1.595 0.155 0.362 0.875 0.500 CB 0.972 9 residues pruned to eliminate duplicates Z: 6 3.421 1.549 0.569 0.826 1.000 0.800 CB 0.475 Z: 6 5.911 1.636 0.513 0.819 1.000 0.800 CB 0.810 6 residues pruned to eliminate duplicates 6 1.245 1.377 0.654 0.384 0.600 0.400 CB 0.461 ? Z: 9 3.347 1.416 0.603 0.211 0.750 0.375 CA 0.978 Z: 8 2.211 1.333 0.536 0.265 0.714 0.286 CB 0.747 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.672 1.807 0.338 0.261 0.875 0.750 CB 1.245 14 residues pruned to eliminate duplicates Z: 15 16.139 1.846 0.555 0.887 1.000 0.857 CB 1.083 15 residues pruned to eliminate duplicates Z: 8 6.966 1.623 0.657 0.797 0.857 0.571 N 0.881 8 residues pruned to eliminate duplicates Z: 16 14.573 1.810 0.262 0.899 1.000 0.800 CB 1.177 16 residues pruned to eliminate duplicates Z: 14 8.476 1.850 0.348 0.744 0.769 0.692 CB 0.985 14 residues pruned to eliminate duplicates Z: 16 16.860 1.897 0.482 0.843 0.933 0.733 CB 1.235 16 residues pruned to eliminate duplicates Z: 13 16.732 2.000 0.781 0.806 0.833 0.500 CB 1.246 13 residues pruned to eliminate duplicates Z: 15 21.238 1.963 0.826 0.831 0.929 0.571 CB 1.280 15 residues pruned to eliminate duplicates Z: 12 20.195 1.937 0.888 0.893 1.000 0.818 CB 1.195 12 residues pruned to eliminate duplicates Z: 15 20.130 1.880 0.790 0.876 1.000 0.714 CB 1.162 15 residues pruned to eliminate duplicates Z: 8 9.523 1.892 0.951 0.676 0.857 0.286 CB 0.967 8 residues pruned to eliminate duplicates Z: 14 24.189 1.983 0.955 0.910 1.000 0.615 CB 1.227 15 residues pruned to eliminate duplicates Z: 14 22.416 1.928 1.082 0.901 0.923 0.692 CB 1.198 14 residues pruned to eliminate duplicates Z: 13 19.341 1.972 1.113 0.915 0.917 0.750 CB 1.033 13 residues pruned to eliminate duplicates Z: 6 2.879 1.483 0.888 0.484 0.800 0.600 CB 0.584 6 residues pruned to eliminate duplicates Z: 14 6.777 1.694 0.691 0.382 0.769 0.538 CB 0.967 12 residues pruned to eliminate duplicates Z: 6 3.513 1.473 0.604 0.152 0.800 0.400 CB 1.275 6 residues pruned to eliminate duplicates Z: 17 7.617 1.689 0.270 0.336 0.938 0.438 CB 1.133 19 residues pruned to eliminate duplicates Z: 6 3.165 1.467 0.093 0.394 1.000 0.800 CA 0.987 6 residues pruned to eliminate duplicates Z: 11 7.270 1.786 0.314 0.382 0.900 0.700 CB 1.235 13 residues pruned to eliminate duplicates Z: 6 3.077 1.595 0.205 0.380 0.800 0.400 CA 1.016 6 residues pruned to eliminate duplicates Z: 6 2.063 1.614 0.165 0.273 0.800 0.400 CA 0.793 6 residues pruned to eliminate duplicates 6 1.455 1.343 0.537 0.258 0.800 0.400 CA 0.520 ? Z: 9 11.246 2.085 0.152 0.886 1.000 0.750 CB 1.194 9 residues pruned to eliminate duplicates Z: 9 9.240 2.072 0.299 0.540 0.875 0.500 CA 1.334 9 residues pruned to eliminate duplicates Z: 14 19.397 1.978 0.824 0.692 0.846 0.615 CA 1.478 14 residues pruned to eliminate duplicates Z: 21 26.586 1.901 0.825 0.816 0.900 0.650 CB 1.447 21 residues pruned to eliminate duplicates Z: 14 18.938 2.004 0.798 0.705 0.923 0.769 CA 1.310 14 residues pruned to eliminate duplicates Z: 20 23.316 1.948 0.591 0.863 0.895 0.632 CA 1.415 20 residues pruned to eliminate duplicates Z: 22 22.464 1.867 0.612 0.769 0.905 0.667 CA 1.419 22 residues pruned to eliminate duplicates Z: 19 23.952 1.964 0.601 0.874 0.889 0.611 CA 1.469 19 residues pruned to eliminate duplicates Z: 19 23.913 1.952 0.843 0.857 0.778 0.556 N 1.484 19 residues pruned to eliminate duplicates Z: 20 27.050 1.974 0.859 0.858 0.895 0.632 CA 1.392 20 residues pruned to eliminate duplicates Z: 24 23.727 1.858 0.791 0.743 0.870 0.565 N 1.375 24 residues pruned to eliminate duplicates Z: 13 19.388 1.821 0.870 0.881 0.917 0.750 CA 1.299 13 residues pruned to eliminate duplicates Z: 13 9.120 1.726 0.661 0.521 0.750 0.583 N 1.200 13 residues pruned to eliminate duplicates Z: 9 11.469 1.795 0.834 0.631 0.875 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 8 11.166 1.825 0.816 0.811 0.857 0.857 CB 1.133 8 residues pruned to eliminate duplicates Z: 7 11.809 1.728 0.635 0.876 1.000 1.000 CB 1.240 7 residues pruned to eliminate duplicates Z: 11 9.213 1.690 0.709 0.565 0.800 0.700 N 1.185 11 residues pruned to eliminate duplicates Z: 6 2.018 1.362 0.415 0.199 0.800 0.600 CA 0.838 6 residues pruned to eliminate duplicates Z: 13 7.228 1.683 0.394 0.326 0.833 0.667 CB 1.293 13 residues pruned to eliminate duplicates Z: 8 5.763 1.869 0.093 0.491 0.857 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 14 6.533 1.631 0.309 0.354 0.923 0.462 N 1.076 16 residues pruned to eliminate duplicates Z: 8 12.283 2.017 0.143 0.820 1.000 0.571 N 1.526 8 residues pruned to eliminate duplicates Z: 9 10.472 1.919 0.476 0.623 0.875 0.625 CB 1.330 9 residues pruned to eliminate duplicates Z: 9 8.031 1.851 0.585 0.611 0.625 0.500 CA 1.394 9 residues pruned to eliminate duplicates Z: 9 9.012 1.861 0.314 0.719 0.875 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 11 9.670 1.729 0.551 0.602 0.900 0.400 CB 1.150 11 residues pruned to eliminate duplicates Z: 9 12.710 1.911 0.292 0.754 1.000 0.750 N 1.451 9 residues pruned to eliminate duplicates Z: 11 8.899 1.743 0.422 0.468 0.900 0.500 N 1.304 11 residues pruned to eliminate duplicates Z: 9 5.593 1.610 0.269 0.514 0.750 0.375 CA 1.272 7 residues pruned to eliminate duplicates Z: 12 10.915 1.846 0.290 0.627 0.909 0.455 CA 1.349 12 residues pruned to eliminate duplicates Z: 7 4.327 1.678 0.213 0.341 1.000 0.833 CB 1.033 7 residues pruned to eliminate duplicates Z: 11 16.599 1.818 0.589 0.860 1.000 0.600 CB 1.336 11 residues pruned to eliminate duplicates Z: 10 13.193 1.778 0.555 0.709 1.000 0.333 CA 1.316 10 residues pruned to eliminate duplicates Z: 11 11.916 1.818 0.607 0.651 0.900 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 10 11.187 1.606 0.919 0.640 0.889 0.444 CB 1.194 10 residues pruned to eliminate duplicates Z: 7 7.239 1.678 1.079 0.501 0.833 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 8 4.359 1.600 0.594 0.498 0.714 0.571 CB 0.906 8 residues pruned to eliminate duplicates Z: 8 7.574 1.637 0.904 0.709 0.857 0.714 CB 0.886 8 residues pruned to eliminate duplicates Z: 8 7.764 1.499 0.736 0.590 0.857 0.429 C 1.207 8 residues pruned to eliminate duplicates Z: 6 6.972 1.842 0.535 0.797 1.000 0.600 CA 0.850 6 residues pruned to eliminate duplicates Z: 16 14.044 1.904 0.626 0.585 0.933 0.533 CA 1.157 16 residues pruned to eliminate duplicates Z: 11 17.372 2.063 0.637 0.836 0.900 0.800 CA 1.353 11 residues pruned to eliminate duplicates Z: 17 13.800 1.950 0.704 0.556 0.750 0.500 CA 1.311 17 residues pruned to eliminate duplicates Z: 13 18.225 2.025 0.778 0.733 1.000 0.500 CA 1.185 13 residues pruned to eliminate duplicates Z: 16 13.730 1.946 0.721 0.591 0.867 0.667 CA 1.119 16 residues pruned to eliminate duplicates Z: 11 17.051 2.076 0.879 0.798 0.900 0.700 CA 1.183 11 residues pruned to eliminate duplicates Z: 16 16.915 2.012 0.760 0.573 0.867 0.600 CB 1.327 16 residues pruned to eliminate duplicates Z: 12 23.454 2.035 1.114 0.738 1.000 0.727 CA 1.329 12 residues pruned to eliminate duplicates Z: 11 13.013 1.616 0.421 0.856 1.000 0.600 CB 1.321 12 residues pruned to eliminate duplicates Z: 10 14.830 1.675 0.650 0.844 1.000 0.778 CB 1.330 11 residues pruned to eliminate duplicates Z: 9 13.724 1.747 0.449 0.862 1.000 0.625 CB 1.407 9 residues pruned to eliminate duplicates Z: 10 11.366 1.598 0.525 0.775 0.889 0.444 CB 1.371 10 residues pruned to eliminate duplicates Z: 12 5.361 1.589 0.283 0.599 0.727 0.091 CB 0.992 12 residues pruned to eliminate duplicates Z: 12 10.005 1.600 0.223 0.713 1.000 0.545 CB 1.270 12 residues pruned to eliminate duplicates Z: 12 7.958 1.521 0.496 0.664 0.818 0.545 CB 1.107 12 residues pruned to eliminate duplicates Z: 7 7.189 1.565 0.678 0.635 1.000 0.833 CB 0.984 5 residues pruned to eliminate duplicates Z: 9 12.054 1.776 0.315 0.842 1.000 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 6 11.253 1.851 0.769 0.485 1.000 1.000 CB 1.560 13 residues pruned to eliminate duplicates Z: 10 7.420 1.553 0.590 0.639 0.889 0.556 N 0.990 10 residues pruned to eliminate duplicates Z: 9 7.398 1.705 0.547 0.777 0.625 0.375 N 1.243 9 residues pruned to eliminate duplicates Z: 17 21.695 1.844 0.862 0.730 0.938 0.625 CA 1.369 17 residues pruned to eliminate duplicates Z: 11 12.000 1.877 0.980 0.638 0.900 0.400 N 0.997 11 residues pruned to eliminate duplicates Z: 15 26.569 1.983 0.992 0.897 0.929 0.500 N 1.386 15 residues pruned to eliminate duplicates Z: 15 25.465 1.968 0.794 0.891 1.000 0.500 N 1.386 15 residues pruned to eliminate duplicates Z: 17 26.893 1.899 0.943 0.939 0.938 0.625 N 1.351 17 residues pruned to eliminate duplicates Z: 15 25.891 1.986 0.830 0.916 1.000 0.571 N 1.345 15 residues pruned to eliminate duplicates Z: 18 29.148 1.920 0.981 0.924 0.941 0.706 N 1.387 18 residues pruned to eliminate duplicates Z: 10 13.001 1.899 0.927 0.702 0.667 0.556 CA 1.477 10 residues pruned to eliminate duplicates Z: 16 24.206 1.852 1.086 0.918 0.933 0.533 N 1.222 16 residues pruned to eliminate duplicates Z: 17 28.645 1.934 0.818 0.924 1.000 0.562 CA 1.430 17 residues pruned to eliminate duplicates Z: 18 31.010 1.919 0.945 0.932 1.000 0.647 CA 1.407 19 residues pruned to eliminate duplicates Z: 18 28.378 1.907 0.955 0.922 0.941 0.588 N 1.379 18 residues pruned to eliminate duplicates Z: 6 8.223 1.660 0.642 0.842 1.000 0.800 CB 1.005 6 residues pruned to eliminate duplicates Z: 19 27.809 1.855 0.975 0.929 0.944 0.667 CA 1.325 19 residues pruned to eliminate duplicates Z: 21 11.260 1.954 0.311 0.470 0.750 0.500 CB 1.351 25 residues pruned to eliminate duplicates 8 1.392 1.245 0.369 0.341 0.429 0.143 C 0.857 ? 6 1.712 1.532 -0.239 0.367 1.000 0.600 CB 0.757 ? Z: 11 13.532 2.072 0.272 0.756 0.900 0.600 CA 1.436 11 residues pruned to eliminate duplicates Z: 21 11.439 1.934 0.344 0.432 0.750 0.350 CB 1.408 21 residues pruned to eliminate duplicates Z: 22 12.836 1.889 0.307 0.449 0.810 0.333 CB 1.477 20 residues pruned to eliminate duplicates Z: 11 12.415 1.798 0.634 0.806 0.900 0.500 CA 1.137 14 residues pruned to eliminate duplicates Z: 10 15.665 2.002 0.523 0.815 1.000 0.667 CA 1.302 10 residues pruned to eliminate duplicates Z: 9 11.589 1.931 0.859 0.795 0.875 0.750 CA 1.007 10 residues pruned to eliminate duplicates Z: 10 12.364 1.958 0.683 0.758 0.889 0.556 CA 1.119 10 residues pruned to eliminate duplicates Z: 19 9.923 1.972 0.334 0.523 0.667 0.500 CB 1.302 19 residues pruned to eliminate duplicates Z: 19 12.851 2.038 0.432 0.424 0.778 0.444 CB 1.445 19 residues pruned to eliminate duplicates Z: 7 8.135 1.966 0.731 0.638 0.833 0.500 CA 1.029 7 residues pruned to eliminate duplicates Z: 9 9.659 2.133 0.170 0.516 0.875 0.250 CB 1.539 9 residues pruned to eliminate duplicates Z: 8 10.654 2.197 0.049 0.595 1.000 0.286 CB 1.596 8 residues pruned to eliminate duplicates Z: 19 11.286 1.844 0.313 0.460 0.944 0.333 CB 1.211 10 residues pruned to eliminate duplicates Z: 7 10.273 2.148 0.465 0.786 0.667 0.000 CB 1.555 7 residues pruned to eliminate duplicates Z: 13 10.714 1.932 0.398 0.447 0.750 0.333 CA 1.613 13 residues pruned to eliminate duplicates Z: 19 10.302 1.818 0.311 0.363 0.889 0.333 CB 1.328 19 residues pruned to eliminate duplicates Z: 18 10.109 1.807 0.402 0.385 0.824 0.235 CB 1.328 18 residues pruned to eliminate duplicates Z: 10 11.748 2.090 0.413 0.428 0.889 0.333 CA 1.608 10 residues pruned to eliminate duplicates Z: 11 10.469 2.016 0.248 0.460 0.900 0.400 CB 1.523 11 residues pruned to eliminate duplicates Z: 6 3.398 1.663 0.193 0.318 0.800 0.600 CA 1.170 6 residues pruned to eliminate duplicates Z: 20 11.551 1.760 0.315 0.506 0.895 0.368 CB 1.272 20 residues pruned to eliminate duplicates Z: 6 4.281 1.601 0.238 0.395 1.000 0.400 N 1.080 6 residues pruned to eliminate duplicates Z: 8 3.393 1.732 0.493 0.323 0.571 0.000 N 1.054 8 residues pruned to eliminate duplicates Z: 12 8.289 1.870 0.272 0.445 0.909 0.455 CB 1.223 18 residues pruned to eliminate duplicates Z: 27 11.800 1.801 0.518 0.388 0.692 0.423 CA 1.377 27 residues pruned to eliminate duplicates Z: 16 10.336 1.902 0.320 0.384 0.800 0.333 N 1.503 16 residues pruned to eliminate duplicates Z: 30 19.374 1.864 0.435 0.546 0.897 0.552 CB 1.433 50 residues pruned to eliminate duplicates Z: 6 3.093 1.660 0.038 0.262 1.000 0.400 CB 1.053 6 residues pruned to eliminate duplicates Z: 20 9.984 1.813 0.308 0.406 0.895 0.474 N 1.192 20 residues pruned to eliminate duplicates Z: 18 6.615 1.810 0.189 0.330 0.706 0.353 N 1.272 18 residues pruned to eliminate duplicates Z: 16 7.824 1.870 0.157 0.389 0.800 0.467 CB 1.313 16 residues pruned to eliminate duplicates Z: 16 8.678 1.782 0.262 0.357 0.867 0.400 CA 1.341 16 residues pruned to eliminate duplicates Z: 8 2.801 1.821 0.143 0.308 0.714 0.286 CB 0.882 Z: 11 9.721 1.669 0.201 0.800 1.000 0.800 CB 1.180 7 residues pruned to eliminate duplicates Z: 8 8.406 1.776 0.601 0.652 0.857 0.429 CB 1.132 8 residues pruned to eliminate duplicates Z: 12 5.229 1.776 0.396 0.340 0.727 0.364 CB 1.041 24 residues pruned to eliminate duplicates Z: 9 5.037 1.630 0.555 0.327 0.875 0.375 CB 0.971 Z: 9 5.912 1.802 0.007 0.803 1.000 0.750 CB 0.884 8 residues pruned to eliminate duplicates Z: 11 15.377 1.808 0.727 0.828 0.900 0.700 CB 1.303 9 residues pruned to eliminate duplicates Z: 13 13.108 1.632 0.671 0.810 0.917 0.750 CB 1.155 13 residues pruned to eliminate duplicates Z: 11 9.118 1.708 0.662 0.690 0.800 0.600 CB 1.067 11 residues pruned to eliminate duplicates Z: 7 7.426 1.683 0.683 0.708 1.000 0.833 CB 0.887 7 residues pruned to eliminate duplicates Z: 11 13.694 1.846 0.720 0.818 1.000 0.700 CB 1.035 12 residues pruned to eliminate duplicates Z: 11 13.241 1.869 0.827 0.789 0.900 0.700 CB 1.057 11 residues pruned to eliminate duplicates Z: 15 9.433 1.857 0.592 0.536 0.857 0.429 CB 0.960 15 residues pruned to eliminate duplicates Z: 25 13.900 1.785 0.336 0.562 0.958 0.542 CB 1.169 36 residues pruned to eliminate duplicates Z: 11 9.250 1.877 0.495 0.456 1.000 0.600 CB 1.090 11 residues pruned to eliminate duplicates Z: 7 5.941 1.461 0.567 0.453 1.000 0.833 N 1.111 7 residues pruned to eliminate duplicates Z: 18 8.380 1.756 0.372 0.385 0.941 0.471 CB 1.012 18 residues pruned to eliminate duplicates Z: 22 9.443 1.707 0.441 0.360 0.857 0.524 CB 1.136 19 residues pruned to eliminate duplicates Z: 20 24.700 1.887 0.630 0.867 1.000 0.895 CB 1.347 20 residues pruned to eliminate duplicates Z: 19 24.143 1.850 0.700 0.851 1.000 0.778 CB 1.339 19 residues pruned to eliminate duplicates Z: 16 19.586 1.915 0.761 0.774 0.933 0.533 CB 1.262 16 residues pruned to eliminate duplicates Z: 21 20.409 1.841 0.620 0.727 0.950 0.600 CA 1.313 21 residues pruned to eliminate duplicates Z: 18 22.577 1.933 0.672 0.830 1.000 0.588 CB 1.274 18 residues pruned to eliminate duplicates Z: 15 19.729 1.937 0.849 0.831 0.929 0.571 CB 1.192 15 residues pruned to eliminate duplicates Z: 14 22.934 1.966 0.790 0.806 0.923 0.692 CB 1.500 14 residues pruned to eliminate duplicates Z: 19 20.530 1.828 0.690 0.783 0.944 0.722 CB 1.292 19 residues pruned to eliminate duplicates Z: 19 24.061 1.932 0.697 0.841 1.000 0.667 CB 1.289 19 residues pruned to eliminate duplicates Z: 17 27.457 1.974 0.704 0.898 1.000 0.688 CB 1.460 17 residues pruned to eliminate duplicates Z: 14 8.919 1.773 0.673 0.513 0.769 0.462 CB 1.070 14 residues pruned to eliminate duplicates Z: 14 22.924 1.985 0.744 0.827 1.000 0.769 CA 1.384 14 residues pruned to eliminate duplicates Z: 11 16.556 1.832 0.720 0.818 0.900 0.700 CA 1.400 11 residues pruned to eliminate duplicates Z: 22 19.015 1.794 0.624 0.777 0.905 0.667 CB 1.232 22 residues pruned to eliminate duplicates Z: 20 19.966 1.856 0.679 0.847 0.947 0.579 CB 1.152 20 residues pruned to eliminate duplicates Z: 19 22.172 1.948 0.632 0.850 0.944 0.611 CB 1.290 19 residues pruned to eliminate duplicates Z: 9 5.074 1.767 0.463 0.586 0.625 0.375 CB 1.023 Z: 6 3.020 1.181 0.547 0.452 1.000 0.400 N 0.776 6 residues pruned to eliminate duplicates Z: 10 4.087 1.664 0.564 0.213 0.778 0.444 CB 0.943 13 residues pruned to eliminate duplicates Z: 6 7.777 1.867 0.417 0.846 0.800 0.800 CB 1.222 6 residues pruned to eliminate duplicates Z: 10 4.668 1.550 0.409 0.282 0.889 0.333 CB 1.025 10 residues pruned to eliminate duplicates Z: 6 11.384 1.868 0.469 0.834 1.000 0.600 CA 1.390 6 residues pruned to eliminate duplicates Z: 7 7.378 1.678 0.524 0.684 1.000 0.500 CB 0.995 7 residues pruned to eliminate duplicates Z: 7 9.646 1.735 0.538 0.834 1.000 0.500 CB 1.106 7 residues pruned to eliminate duplicates Z: 10 9.494 1.495 0.508 0.867 0.889 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 8 8.290 1.630 0.534 0.825 0.857 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 13 5.271 1.700 0.307 0.412 0.583 0.417 N 1.287 22 residues pruned to eliminate duplicates Z: 6 5.623 1.601 0.592 0.627 1.000 0.400 N 0.876 6 residues pruned to eliminate duplicates Z: 20 7.315 1.685 0.451 0.287 0.789 0.368 CB 1.105 19 residues pruned to eliminate duplicates Z: 9 5.075 1.349 0.577 0.699 0.875 0.625 N 0.803 9 residues pruned to eliminate duplicates Z: 18 5.575 1.429 0.291 0.360 0.882 0.647 CB 0.966 18 residues pruned to eliminate duplicates Z: 20 10.628 1.810 0.414 0.292 0.842 0.474 N 1.430 26 residues pruned to eliminate duplicates Z: 8 4.888 1.698 0.268 0.621 0.571 0.571 CA 1.339 8 residues pruned to eliminate duplicates Z: 7 5.967 1.605 0.743 0.395 0.833 0.333 N 1.168 7 residues pruned to eliminate duplicates Z: 9 2.763 1.635 0.503 0.255 0.625 0.375 CB 0.843 9 residues pruned to eliminate duplicates Z: 8 3.954 1.671 0.658 0.345 0.714 0.571 N 0.893 Z: 8 12.177 1.722 0.837 0.821 1.000 0.714 N 1.102 8 residues pruned to eliminate duplicates Z: 8 8.580 1.782 0.706 0.555 0.857 0.286 N 1.179 8 residues pruned to eliminate duplicates Z: 8 5.109 1.731 0.417 0.535 0.714 0.286 N 1.066 8 residues pruned to eliminate duplicates Z: 14 9.507 1.625 0.397 0.543 1.000 0.385 CB 1.113 14 residues pruned to eliminate duplicates Z: 11 6.554 1.637 0.457 0.453 0.900 0.400 N 1.013 11 residues pruned to eliminate duplicates Z: 8 9.545 1.690 0.590 0.761 0.857 0.429 N 1.242 8 residues pruned to eliminate duplicates Z: 8 6.898 1.605 0.547 0.692 0.857 0.571 N 1.028 8 residues pruned to eliminate duplicates Z: 11 8.336 1.658 0.571 0.443 1.000 0.300 CB 1.074 11 residues pruned to eliminate duplicates Z: 13 5.504 1.690 0.431 0.314 0.667 0.333 N 1.210 13 residues pruned to eliminate duplicates Z: 6 5.296 1.810 0.729 0.545 0.800 0.600 CA 0.906 6 residues pruned to eliminate duplicates Z: 16 13.011 1.806 0.551 0.480 0.867 0.533 CA 1.412 19 residues pruned to eliminate duplicates 6 1.806 1.752 0.522 0.199 0.600 0.400 CA 0.722 ? Z: 6 4.489 1.839 0.399 0.266 0.800 0.600 CB 1.273 6 residues pruned to eliminate duplicates Z: 16 9.745 1.891 0.586 0.562 0.733 0.533 CB 1.077 16 residues pruned to eliminate duplicates Z: 13 10.591 1.979 0.470 0.569 0.833 0.583 CB 1.180 13 residues pruned to eliminate duplicates Z: 26 17.344 1.774 0.619 0.518 0.960 0.480 CB 1.236 27 residues pruned to eliminate duplicates Z: 11 10.876 1.760 0.466 0.796 1.000 0.600 CB 1.029 12 residues pruned to eliminate duplicates Z: 7 7.859 1.737 0.684 0.654 1.000 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 23 17.198 1.841 0.653 0.595 0.864 0.455 CB 1.274 23 residues pruned to eliminate duplicates Z: 7 8.137 1.921 0.435 0.672 0.833 0.667 CB 1.234 7 residues pruned to eliminate duplicates Z: 13 11.916 1.893 0.699 0.605 0.917 0.417 CB 1.056 13 residues pruned to eliminate duplicates Z: 28 16.862 1.809 0.542 0.587 0.889 0.556 CB 1.205 28 residues pruned to eliminate duplicates Z: 27 16.953 1.827 0.524 0.611 0.885 0.654 CB 1.215 27 residues pruned to eliminate duplicates Z: 26 16.613 1.883 0.595 0.581 0.880 0.600 CB 1.163 26 residues pruned to eliminate duplicates Z: 18 10.623 1.721 0.599 0.627 0.824 0.529 CB 1.008 18 residues pruned to eliminate duplicates Z: 8 5.572 1.752 0.354 0.456 0.857 0.714 CB 1.083 348 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 15 D: 21 E: 19 F: 14 G: 14 H: 13 I: 12 J: 12 K: 7 L: 19 M: 14 N: 36 O: 22 P: 10 Q: 7 R: 12 S: 31 T: 27 U: 22 CC for partial structure against native data = 26.07 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.409, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.476, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.551, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3216 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 606 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 16.286 1.972 0.476 0.859 1.000 1.000 CB 1.455 B: 9 22.991 2.250 0.773 0.896 1.000 0.625 CA 1.459 C: 14 21.278 1.892 0.877 0.897 1.000 0.923 CA 1.190 D: 8 10.955 1.910 0.224 0.876 1.000 0.714 CB 1.287 8 residues pruned to eliminate duplicates E: 13 13.868 1.799 0.602 0.845 0.917 0.750 CA 1.127 F: 9 15.693 1.911 0.443 0.870 1.000 0.875 CB 1.470 9 residues pruned to eliminate duplicates G: 18 24.407 1.906 0.567 0.915 1.000 0.882 CB 1.401 H: 13 10.461 1.792 0.406 0.422 1.000 0.583 CB 1.301 I: 13 6.186 1.718 0.134 0.402 0.917 0.417 CB 1.108 J: 9 10.380 2.029 0.360 0.856 0.875 0.875 CA 1.121 K: 9 6.606 1.732 0.292 0.415 0.875 0.625 CB 1.305 L: 19 19.948 1.893 0.616 0.916 0.889 0.611 CA 1.221 14 residues pruned to eliminate duplicates M: 7 7.278 1.864 0.511 0.404 0.833 0.833 CB 1.400 8 residues pruned to eliminate duplicates N: 9 19.010 2.186 0.664 0.886 1.000 0.875 CB 1.333 8 residues pruned to eliminate duplicates O: 12 10.972 1.849 0.227 0.860 1.000 1.000 CB 1.072 P: 7 11.679 2.130 0.018 0.868 1.000 0.833 CB 1.606 7 residues pruned to eliminate duplicates Q: 15 16.129 1.928 0.587 0.874 0.929 0.643 CB 1.104 R: 9 9.682 1.633 0.311 0.881 1.000 0.750 CA 1.157 S: 13 10.217 1.589 0.859 0.594 0.833 0.583 CB 1.095 T: 9 11.992 1.845 0.376 0.850 1.000 0.875 CB 1.237 U: 17 22.224 2.019 0.431 0.921 1.000 0.938 CA 1.354 18 residues pruned to eliminate duplicates V: 18 22.158 1.838 0.838 0.857 0.941 0.765 CB 1.245 17 residues pruned to eliminate duplicates W: 11 10.999 1.838 0.382 0.783 1.000 0.500 CA 1.067 9 residues pruned to eliminate duplicates X: 19 23.250 1.953 0.483 0.936 0.944 0.889 CA 1.395 19 residues pruned to eliminate duplicates Y: 9 5.939 1.833 0.246 0.441 0.750 0.625 CA 1.302 Z: 20 21.444 1.792 0.640 0.908 1.000 0.895 CB 1.189 20 residues pruned to eliminate duplicates Z: 18 20.818 1.901 0.368 0.926 0.941 0.765 CB 1.446 17 residues pruned to eliminate duplicates Z: 6 7.483 2.124 -0.117 0.866 1.000 0.800 CB 1.307 6 residues pruned to eliminate duplicates Z: 19 24.719 1.790 0.646 0.922 1.000 0.778 CA 1.391 19 residues pruned to eliminate duplicates Z: 11 15.152 1.928 0.492 0.862 1.000 0.800 CA 1.222 11 residues pruned to eliminate duplicates Z: 9 6.472 1.707 0.414 0.456 0.875 0.250 N 1.134 Z: 7 9.932 1.820 0.555 0.839 0.833 0.667 N 1.284 Z: 10 16.855 2.125 0.416 0.900 0.889 0.889 CA 1.501 10 residues pruned to eliminate duplicates Z: 15 21.642 1.892 0.807 0.850 0.857 0.357 CB 1.463 15 residues pruned to eliminate duplicates Z: 13 18.942 1.971 0.679 0.917 0.917 0.750 CB 1.272 13 residues pruned to eliminate duplicates Z: 8 6.219 1.931 0.121 0.851 1.000 0.571 CB 0.804 8 residues pruned to eliminate duplicates Z: 13 5.207 1.587 0.206 0.376 0.917 0.583 CB 0.977 10 residues pruned to eliminate duplicates Z: 14 18.195 1.944 0.465 0.854 1.000 0.769 CB 1.309 14 residues pruned to eliminate duplicates Z: 21 28.398 1.773 0.910 0.909 1.000 0.900 CB 1.331 19 residues pruned to eliminate duplicates Z: 12 12.705 1.819 0.369 0.888 1.000 1.000 CA 1.108 12 residues pruned to eliminate duplicates Z: 12 14.161 1.898 0.606 0.761 0.909 0.818 CA 1.222 12 residues pruned to eliminate duplicates Z: 9 11.132 1.757 0.575 0.877 1.000 0.625 CB 1.033 9 residues pruned to eliminate duplicates Z: 11 11.315 1.891 0.437 0.818 1.000 0.800 CB 0.999 11 residues pruned to eliminate duplicates Z: 7 11.520 1.997 0.348 0.763 0.833 0.333 CB 1.659 7 residues pruned to eliminate duplicates Z: 22 14.099 1.946 0.297 0.473 0.857 0.476 CA 1.461 11 residues pruned to eliminate duplicates Z: 18 23.557 1.907 0.625 0.911 0.941 0.882 CA 1.389 18 residues pruned to eliminate duplicates Z: 11 11.717 1.846 0.628 0.787 0.900 0.500 CA 1.064 11 residues pruned to eliminate duplicates Z: 17 27.028 2.018 0.584 0.938 1.000 0.812 CB 1.470 17 residues pruned to eliminate duplicates Z: 8 13.937 1.946 0.553 0.841 1.000 0.714 N 1.300 8 residues pruned to eliminate duplicates Z: 22 9.720 1.769 0.353 0.380 0.810 0.429 CB 1.244 13 residues pruned to eliminate duplicates Z: 7 15.859 2.019 0.623 0.850 1.000 0.667 CB 1.464 7 residues pruned to eliminate duplicates Z: 10 8.456 1.670 0.290 0.861 1.000 0.556 CB 0.961 9 residues pruned to eliminate duplicates Z: 10 18.113 2.031 0.546 0.847 1.000 0.556 CA 1.428 Z: 11 15.227 2.075 0.689 0.829 0.900 0.600 CB 1.149 10 residues pruned to eliminate duplicates Z: 13 17.035 1.782 0.868 0.867 0.833 0.417 CA 1.298 13 residues pruned to eliminate duplicates Z: 8 10.563 1.792 0.479 0.817 0.857 0.429 CB 1.334 8 residues pruned to eliminate duplicates Z: 7 5.626 1.849 0.010 0.419 1.000 0.500 CB 1.338 7 residues pruned to eliminate duplicates Z: 12 8.049 1.834 0.324 0.499 0.818 0.455 CB 1.222 Z: 19 29.803 1.966 0.892 0.910 0.944 0.500 CB 1.419 19 residues pruned to eliminate duplicates Z: 21 26.477 1.788 0.941 0.838 0.950 0.400 CA 1.342 26 residues pruned to eliminate duplicates Z: 8 11.155 1.783 0.303 0.864 1.000 0.571 CB 1.331 9 residues pruned to eliminate duplicates Z: 8 6.341 1.810 0.321 0.500 0.857 0.857 N 1.169 Z: 12 16.559 1.898 0.886 0.852 0.818 0.364 CB 1.261 12 residues pruned to eliminate duplicates Z: 19 20.463 1.863 0.483 0.923 1.000 1.000 CB 1.227 19 residues pruned to eliminate duplicates Z: 13 24.086 2.014 0.710 0.851 1.000 0.667 CB 1.495 14 residues pruned to eliminate duplicates Z: 14 5.060 1.814 0.208 0.297 0.846 0.385 CB 0.949 4 residues pruned to eliminate duplicates Z: 7 6.644 1.806 0.476 0.627 0.833 0.333 N 1.083 7 residues pruned to eliminate duplicates Z: 16 14.976 1.848 0.701 0.827 0.867 0.800 CB 1.069 16 residues pruned to eliminate duplicates Z: 6 4.207 1.676 0.355 0.611 1.000 0.600 CB 0.745 Z: 14 17.977 1.894 0.543 0.839 1.000 0.923 CA 1.273 14 residues pruned to eliminate duplicates Z: 7 16.008 2.007 0.763 0.879 1.000 0.833 CB 1.340 7 residues pruned to eliminate duplicates Z: 10 19.784 1.852 0.814 0.853 1.000 0.778 CB 1.451 10 residues pruned to eliminate duplicates Z: 19 18.035 1.844 0.941 0.906 0.889 0.444 CB 0.951 19 residues pruned to eliminate duplicates Z: 6 4.435 1.702 0.013 0.647 0.800 0.800 CB 1.255 Z: 13 9.305 1.950 0.371 0.294 0.833 0.583 CB 1.519 Z: 12 7.285 1.709 0.433 0.669 0.909 0.727 CB 0.845 Z: 16 14.665 1.912 0.378 0.899 0.933 0.800 CB 1.101 16 residues pruned to eliminate duplicates Z: 12 21.661 1.886 0.858 0.841 0.909 0.818 CA 1.529 12 residues pruned to eliminate duplicates Z: 8 5.014 1.677 0.203 0.563 0.857 0.857 CB 1.032 Z: 13 3.211 1.600 0.208 0.270 0.750 0.417 CB 0.830 Z: 8 3.132 1.340 0.488 0.284 0.714 0.143 CA 1.060 Z: 12 11.919 1.664 0.240 0.863 1.000 0.727 CB 1.279 Z: 11 16.101 1.775 0.595 0.819 1.000 0.700 CA 1.364 10 residues pruned to eliminate duplicates Z: 6 10.719 2.033 0.546 0.836 1.000 1.000 CB 1.141 6 residues pruned to eliminate duplicates Z: 12 14.271 1.897 0.668 0.675 0.909 0.545 CA 1.273 13 residues pruned to eliminate duplicates Z: 7 7.920 1.679 0.583 0.671 0.833 0.667 CB 1.247 Z: 13 6.875 1.879 0.132 0.319 0.833 0.583 CB 1.365 14 residues pruned to eliminate duplicates Z: 18 5.571 1.725 0.282 0.306 0.706 0.412 N 1.074 18 residues pruned to eliminate duplicates Z: 19 20.100 1.837 0.578 0.894 0.944 0.833 CB 1.241 19 residues pruned to eliminate duplicates Z: 12 10.035 1.782 0.478 0.515 0.909 0.545 N 1.245 11 residues pruned to eliminate duplicates Z: 14 18.973 1.956 0.904 0.871 0.923 0.462 CB 1.116 14 residues pruned to eliminate duplicates Z: 20 26.836 1.883 0.793 0.873 0.947 0.789 CA 1.401 19 residues pruned to eliminate duplicates Z: 6 9.001 1.753 0.788 0.535 1.000 0.600 CB 1.241 Z: 7 6.713 1.795 -0.122 0.847 1.000 0.833 CA 1.291 7 residues pruned to eliminate duplicates Z: 7 7.252 1.825 0.225 0.412 1.000 0.667 CA 1.452 7 residues pruned to eliminate duplicates Z: 8 12.723 1.881 0.324 0.873 1.000 0.714 N 1.406 8 residues pruned to eliminate duplicates Z: 11 16.299 1.933 0.851 0.852 1.000 0.800 CB 1.066 11 residues pruned to eliminate duplicates Z: 7 8.317 1.686 0.637 0.734 0.833 0.833 CA 1.197 7 residues pruned to eliminate duplicates Z: 8 5.622 1.624 0.108 0.729 0.857 0.429 CB 1.121 Z: 12 15.066 1.825 0.669 0.786 0.818 0.636 CB 1.418 12 residues pruned to eliminate duplicates Z: 8 5.722 1.667 0.271 0.528 0.857 0.429 CB 1.158 10 residues pruned to eliminate duplicates Z: 15 19.374 1.941 0.673 0.851 1.000 0.857 CB 1.180 15 residues pruned to eliminate duplicates Z: 6 2.880 1.534 0.631 0.397 0.600 0.400 C 0.956 Z: 6 4.127 1.532 0.048 0.505 1.000 0.600 N 1.143 6 residues pruned to eliminate duplicates Z: 11 4.440 2.006 0.011 0.378 0.800 0.600 CB 0.986 11 residues pruned to eliminate duplicates Z: 7 3.836 1.732 0.640 0.282 0.667 0.500 CA 1.057 Z: 8 8.093 2.106 0.270 0.474 1.000 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 11.233 1.678 0.601 0.759 0.875 0.750 CB 1.341 9 residues pruned to eliminate duplicates Z: 6 6.916 2.012 0.022 0.865 1.000 0.800 CB 1.103 6 residues pruned to eliminate duplicates Z: 7 14.979 2.074 0.485 0.881 1.000 0.667 N 1.438 7 residues pruned to eliminate duplicates Z: 10 17.751 1.949 0.676 0.774 1.000 0.556 N 1.422 11 residues pruned to eliminate duplicates Z: 6 3.656 1.183 0.856 0.856 1.000 1.000 N 0.549 6 residues pruned to eliminate duplicates Z: 17 15.009 1.840 0.917 0.848 0.750 0.562 CB 1.052 17 residues pruned to eliminate duplicates Z: 16 24.325 1.959 1.044 0.871 0.867 0.600 CA 1.320 16 residues pruned to eliminate duplicates Z: 11 10.450 1.910 0.204 0.885 0.900 0.600 CA 1.152 11 residues pruned to eliminate duplicates Z: 10 20.450 2.063 0.819 0.898 1.000 0.889 CA 1.299 10 residues pruned to eliminate duplicates Z: 24 15.938 1.833 0.613 0.538 0.913 0.652 CB 1.185 23 residues pruned to eliminate duplicates Z: 9 14.509 1.792 0.608 0.835 1.000 0.625 CA 1.333 9 residues pruned to eliminate duplicates Z: 10 2.753 1.450 0.520 0.345 0.667 0.333 CB 0.739 Z: 8 7.838 2.058 -0.053 0.605 0.857 0.571 CB 1.606 8 residues pruned to eliminate duplicates Z: 7 3.009 1.358 0.370 0.359 0.667 0.500 N 1.152 Z: 7 4.506 1.769 0.306 0.639 0.833 0.667 CB 0.839 Z: 15 16.270 1.901 0.342 0.884 1.000 0.786 CB 1.232 15 residues pruned to eliminate duplicates Z: 7 13.372 2.100 0.584 0.645 0.833 0.667 CB 1.720 7 residues pruned to eliminate duplicates Z: 13 7.268 1.638 0.455 0.346 0.917 0.500 CB 1.135 12 residues pruned to eliminate duplicates Z: 11 11.652 1.970 0.717 0.721 0.800 0.600 CA 1.115 11 residues pruned to eliminate duplicates Z: 6 3.460 1.409 0.663 0.422 0.800 0.400 CA 0.895 Z: 7 3.663 1.768 0.315 0.684 0.833 0.500 CB 0.651 Z: 9 4.633 1.440 0.247 0.692 1.000 0.500 CB 0.765 9 residues pruned to eliminate duplicates Z: 11 4.110 1.392 0.252 0.257 0.800 0.300 CA 1.232 Z: 12 16.383 2.033 0.208 0.910 1.000 0.909 CA 1.426 12 residues pruned to eliminate duplicates Z: 10 14.246 1.945 0.437 0.896 1.000 1.000 CA 1.217 11 residues pruned to eliminate duplicates Z: 13 17.425 1.805 0.868 0.853 0.833 0.667 CA 1.324 13 residues pruned to eliminate duplicates Z: 7 7.730 1.718 0.170 0.835 0.833 0.667 CB 1.411 7 residues pruned to eliminate duplicates Z: 10 8.266 2.060 0.246 0.413 0.889 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 6 3.121 1.625 -0.070 0.453 1.000 1.000 CB 0.969 Z: 19 21.923 1.763 0.850 0.919 0.944 0.556 CB 1.183 19 residues pruned to eliminate duplicates Z: 16 13.006 1.995 0.288 0.596 0.800 0.533 CA 1.491 16 residues pruned to eliminate duplicates Z: 6 2.822 1.438 0.405 0.645 0.800 0.600 N 0.682 6 1.678 1.277 -0.287 0.574 1.000 0.600 N 0.768 ? Z: 7 9.029 2.172 0.133 0.498 1.000 0.833 N 1.501 7 residues pruned to eliminate duplicates Z: 18 35.596 1.987 1.089 0.923 0.941 0.471 N 1.553 19 residues pruned to eliminate duplicates Z: 11 10.379 1.647 0.244 0.836 0.900 0.700 CA 1.332 11 residues pruned to eliminate duplicates Z: 7 6.867 1.519 0.321 0.838 0.833 0.667 N 1.253 6 residues pruned to eliminate duplicates Z: 9 6.941 2.127 0.109 0.355 0.875 0.500 CB 1.390 9 residues pruned to eliminate duplicates Z: 8 7.469 1.763 0.663 0.509 1.000 0.571 N 0.955 9 residues pruned to eliminate duplicates Z: 12 9.232 1.654 0.248 0.793 0.909 0.545 CA 1.147 12 residues pruned to eliminate duplicates Z: 10 5.586 1.810 0.319 0.331 0.778 0.444 CA 1.208 10 residues pruned to eliminate duplicates Z: 8 5.848 1.426 0.672 0.552 0.857 0.286 C 1.028 Z: 11 11.600 1.966 0.163 0.879 1.000 0.800 CA 1.163 11 residues pruned to eliminate duplicates Z: 9 3.597 1.559 0.876 0.906 1.000 0.875 CB 0.309 Z: 15 13.876 1.891 0.631 0.667 0.786 0.643 CB 1.312 15 residues pruned to eliminate duplicates Z: 8 4.148 1.453 0.263 0.448 0.857 0.429 CB 1.051 Z: 12 12.130 1.857 0.274 0.895 1.000 0.909 CA 1.108 12 residues pruned to eliminate duplicates Z: 7 2.803 1.344 0.508 0.247 0.667 0.500 N 1.134 Z: 8 4.231 1.793 0.068 0.398 0.714 0.571 N 1.301 7 residues pruned to eliminate duplicates Z: 17 27.555 1.808 1.132 0.927 1.000 0.750 CB 1.253 17 residues pruned to eliminate duplicates Z: 7 8.086 1.809 0.387 0.807 1.000 0.500 CA 1.007 7 residues pruned to eliminate duplicates Z: 7 2.074 1.463 0.445 0.239 0.667 0.667 CB 0.813 Z: 9 14.565 1.970 0.546 0.876 1.000 1.000 CB 1.229 9 residues pruned to eliminate duplicates Z: 12 15.699 1.793 0.587 0.826 1.000 0.636 CA 1.254 11 residues pruned to eliminate duplicates Z: 8 7.686 1.572 0.757 0.475 0.857 0.571 CA 1.258 Z: 8 2.308 1.462 0.553 0.217 0.571 0.429 CB 0.938 8 residues pruned to eliminate duplicates Z: 8 7.068 1.550 0.433 0.817 0.857 0.571 N 1.065 Z: 12 7.467 1.809 0.303 0.382 0.909 0.727 CB 1.191 12 residues pruned to eliminate duplicates Z: 9 5.231 1.631 0.437 0.402 0.750 0.625 CB 1.167 4 residues pruned to eliminate duplicates Z: 7 6.224 1.759 0.428 0.410 1.000 0.333 CB 1.112 Z: 6 6.630 1.767 -0.056 0.753 1.000 1.000 CB 1.420 9 residues pruned to eliminate duplicates Z: 10 6.589 1.860 0.192 0.394 0.889 0.667 CB 1.247 10 residues pruned to eliminate duplicates Z: 6 3.473 1.328 0.273 0.605 0.800 0.600 N 1.039 Z: 16 21.941 1.870 0.525 0.873 1.000 0.667 CA 1.447 24 residues pruned to eliminate duplicates Z: 6 4.706 1.705 0.400 0.455 0.800 0.600 CB 1.155 6 residues pruned to eliminate duplicates Z: 6 2.158 1.405 0.424 0.382 0.600 0.600 N 0.912 Z: 13 7.204 1.717 0.492 0.425 0.833 0.667 CB 1.053 16 residues pruned to eliminate duplicates Z: 7 5.719 1.778 0.100 0.746 0.833 0.333 CB 1.149 7 residues pruned to eliminate duplicates Z: 9 14.703 1.800 1.046 0.720 1.000 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 20 25.235 1.802 0.828 0.931 1.000 0.789 CB 1.228 20 residues pruned to eliminate duplicates Z: 6 3.033 1.774 0.673 0.606 0.400 0.400 CB 1.033 Z: 7 2.067 1.477 0.099 0.229 0.833 0.333 CB 0.855 Z: 8 4.302 1.500 0.524 0.799 1.000 0.857 CB 0.548 Z: 7 7.891 1.638 0.244 0.839 1.000 0.333 CA 1.181 7 residues pruned to eliminate duplicates Z: 25 13.907 1.805 0.575 0.528 0.792 0.625 CB 1.227 25 residues pruned to eliminate duplicates Z: 6 3.124 1.451 0.363 0.324 0.800 0.400 CB 1.072 Z: 6 4.781 1.692 0.131 0.824 1.000 0.600 CB 0.844 Z: 12 19.189 1.997 0.692 0.809 1.000 0.636 N 1.309 12 residues pruned to eliminate duplicates Z: 6 2.281 1.269 0.425 0.352 0.600 0.600 C 1.104 Z: 11 7.204 1.713 0.316 0.462 0.800 0.600 CB 1.312 15 residues pruned to eliminate duplicates Z: 7 3.111 1.780 0.131 0.245 0.667 0.500 CB 1.271 7 residues pruned to eliminate duplicates Z: 9 3.148 1.669 0.411 0.766 1.000 0.625 CB 0.373 5 residues pruned to eliminate duplicates 7 1.928 1.421 0.684 0.695 0.833 0.667 CB 0.330 ? Z: 12 15.413 2.071 0.370 0.925 1.000 0.818 CB 1.150 12 residues pruned to eliminate duplicates Z: 6 5.452 1.808 -0.015 0.784 1.000 0.800 CB 1.067 6 residues pruned to eliminate duplicates Z: 10 5.041 1.625 0.130 0.484 0.778 0.667 CA 1.195 Z: 9 5.402 1.915 0.342 0.368 0.875 0.375 CB 0.979 19 residues pruned to eliminate duplicates Z: 8 6.980 1.827 0.081 0.667 0.857 0.857 CB 1.336 6 residues pruned to eliminate duplicates Z: 7 3.046 1.512 0.623 0.829 1.000 0.667 CB 0.381 Z: 13 5.310 1.954 -0.036 0.443 0.750 0.667 CB 1.150 13 residues pruned to eliminate duplicates Z: 9 17.150 1.955 0.515 0.865 1.000 0.250 CB 1.499 9 residues pruned to eliminate duplicates Z: 8 4.709 1.521 0.406 0.401 0.857 0.571 O 1.078 Z: 7 4.129 1.579 0.010 0.533 0.833 0.500 O 1.228 Z: 9 6.336 1.729 0.326 0.612 0.875 0.625 CB 1.004 9 residues pruned to eliminate duplicates Z: 17 13.631 1.868 0.177 0.866 1.000 0.812 CB 1.135 16 residues pruned to eliminate duplicates Z: 22 7.445 1.710 0.232 0.424 0.905 0.571 CB 0.923 22 residues pruned to eliminate duplicates Z: 19 30.911 1.924 1.063 0.915 0.944 0.667 CA 1.374 20 residues pruned to eliminate duplicates Z: 8 5.808 1.662 0.398 0.724 0.857 0.714 CA 0.900 8 residues pruned to eliminate duplicates Z: 6 5.144 1.859 0.129 0.389 1.000 0.600 CB 1.233 6 residues pruned to eliminate duplicates Z: 13 3.021 1.510 0.043 0.237 0.833 0.167 CB 0.901 Z: 11 14.343 1.665 0.548 0.888 1.000 0.800 CB 1.268 12 residues pruned to eliminate duplicates 6 1.669 1.392 -0.091 0.367 0.800 0.600 N 0.849 ? Z: 10 5.607 1.767 0.248 0.321 0.778 0.444 N 1.326 10 residues pruned to eliminate duplicates Z: 8 6.995 1.651 0.552 0.496 1.000 0.714 CB 1.036 8 residues pruned to eliminate duplicates Z: 6 5.059 1.699 0.424 0.886 1.000 0.800 CB 0.675 Z: 6 4.081 1.383 0.554 0.519 0.800 0.600 CB 1.042 4 residues pruned to eliminate duplicates Z: 7 12.140 1.588 1.351 0.707 1.000 0.833 CB 1.100 7 residues pruned to eliminate duplicates Z: 7 3.603 1.623 0.434 0.356 0.833 0.667 CB 0.886 Z: 6 2.595 1.535 0.459 0.420 0.600 0.400 CB 0.939 Z: 6 4.420 1.686 0.704 0.689 1.000 1.000 CA 0.579 6 residues pruned to eliminate duplicates Z: 15 26.434 1.920 0.919 0.879 1.000 0.643 CB 1.390 15 residues pruned to eliminate duplicates 7 1.744 1.480 0.253 0.248 0.500 0.333 CB 1.027 ? Z: 11 8.148 1.740 0.301 0.443 1.000 0.700 N 1.207 8 residues pruned to eliminate duplicates Z: 11 8.108 1.662 0.946 0.451 0.800 0.500 CB 1.042 6 residues pruned to eliminate duplicates Z: 9 10.761 1.924 0.280 0.864 1.000 0.875 CA 1.133 9 residues pruned to eliminate duplicates Z: 7 3.273 1.568 0.229 0.392 0.833 0.167 CB 0.933 Z: 6 4.057 1.728 0.561 0.805 0.600 0.600 CB 0.859 6 residues pruned to eliminate duplicates Z: 9 10.308 2.138 0.197 0.882 1.000 1.000 CA 1.030 9 residues pruned to eliminate duplicates Z: 6 4.278 1.732 -0.149 0.594 1.000 0.800 CB 1.187 Z: 6 4.682 1.409 1.181 0.488 0.800 0.800 O 0.862 Z: 19 7.182 1.850 0.185 0.297 0.778 0.444 CB 1.245 19 residues pruned to eliminate duplicates Z: 8 5.870 1.730 0.034 0.434 1.000 0.571 CA 1.327 14 residues pruned to eliminate duplicates Z: 7 5.075 1.439 1.146 0.440 0.667 0.333 CB 1.071 Z: 7 2.641 1.529 0.276 0.383 0.667 0.500 CB 0.939 8 1.516 1.231 0.696 0.244 0.714 0.286 CB 0.516 ? Z: 7 11.479 1.682 0.748 0.833 1.000 0.500 N 1.196 7 residues pruned to eliminate duplicates Z: 15 5.959 1.581 0.314 0.425 0.786 0.500 N 1.054 15 residues pruned to eliminate duplicates Z: 6 3.193 1.390 0.302 0.591 1.000 1.000 CB 0.723 Z: 13 2.873 1.448 0.681 0.159 0.667 0.333 CB 0.776 Z: 17 8.499 1.871 0.264 0.433 0.875 0.562 CB 1.101 17 residues pruned to eliminate duplicates Z: 11 5.472 1.641 0.087 0.520 0.900 0.600 N 1.057 11 residues pruned to eliminate duplicates Z: 12 15.310 1.798 0.487 0.881 1.000 0.545 CA 1.251 12 residues pruned to eliminate duplicates Z: 7 3.293 1.462 0.240 0.340 0.833 0.333 CB 1.060 Z: 13 8.387 1.732 0.289 0.676 0.917 0.583 CA 1.006 13 residues pruned to eliminate duplicates Z: 18 7.469 1.713 0.243 0.415 0.882 0.412 CB 1.054 18 residues pruned to eliminate duplicates Z: 6 3.405 1.412 0.137 0.415 0.800 0.600 C 1.296 Z: 6 4.039 1.431 0.371 0.664 0.800 0.800 N 0.989 Z: 6 2.744 1.577 -0.160 0.338 1.000 0.200 CB 1.106 6 residues pruned to eliminate duplicates Z: 7 2.306 1.409 0.319 0.373 0.667 0.500 CB 0.870 Z: 10 13.286 2.123 0.180 0.869 0.889 0.778 CA 1.453 10 residues pruned to eliminate duplicates Z: 10 13.673 1.909 0.618 0.896 0.889 0.778 CA 1.189 11 residues pruned to eliminate duplicates 6 1.904 1.368 0.419 0.299 0.600 0.400 N 0.915 ? Z: 9 3.369 1.411 0.224 0.478 0.875 0.500 N 0.806 Z: 8 3.981 1.287 1.470 0.349 0.714 0.429 CB 0.781 Z: 8 4.970 1.628 0.172 0.408 1.000 0.429 CB 1.085 6 residues pruned to eliminate duplicates Z: 7 2.442 1.440 0.561 0.147 0.667 0.333 N 1.028 Z: 6 2.283 1.299 0.354 0.484 0.800 0.400 CB 0.737 Z: 7 5.648 1.196 0.563 0.699 1.000 0.833 O 1.029 Z: 6 2.510 1.480 0.103 0.502 1.000 0.600 CB 0.686 Z: 7 2.737 1.357 0.465 0.393 0.833 0.667 CB 0.756 Z: 17 22.012 1.826 0.808 0.821 0.938 0.812 CB 1.346 17 residues pruned to eliminate duplicates Z: 6 2.648 1.292 0.528 0.272 0.800 0.400 CA 0.971 Using tripeptides from previous cycle as seeds Z: 7 12.355 2.129 0.146 0.883 1.000 0.667 CB 1.495 7 residues pruned to eliminate duplicates Z: 10 8.325 1.793 0.439 0.574 0.889 0.444 CB 1.126 8 residues pruned to eliminate duplicates Z: 8 14.387 1.851 0.853 0.841 1.000 0.714 CB 1.182 11 residues pruned to eliminate duplicates Z: 9 13.235 1.801 0.613 0.854 1.000 0.875 CB 1.190 9 residues pruned to eliminate duplicates Z: 10 6.828 1.733 0.296 0.594 0.778 0.556 CA 1.191 10 residues pruned to eliminate duplicates Z: 9 6.535 1.807 0.211 0.703 0.750 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 9 10.962 1.894 0.423 0.550 1.000 0.625 CB 1.369 9 residues pruned to eliminate duplicates Z: 6 8.704 1.816 0.481 0.453 1.000 1.000 C 1.518 5 residues pruned to eliminate duplicates Z: 14 12.781 1.957 0.326 0.855 0.846 0.769 CA 1.192 14 residues pruned to eliminate duplicates Z: 14 13.109 1.985 0.555 0.762 0.846 0.615 CA 1.104 14 residues pruned to eliminate duplicates Z: 15 23.435 1.991 0.717 0.873 1.000 0.714 CB 1.335 17 residues pruned to eliminate duplicates Z: 14 19.219 2.026 0.689 0.862 0.923 0.538 CB 1.239 14 residues pruned to eliminate duplicates Z: 13 15.614 2.088 0.743 0.782 0.750 0.583 CB 1.288 13 residues pruned to eliminate duplicates Z: 15 23.056 1.999 0.764 0.841 1.000 0.500 CB 1.303 15 residues pruned to eliminate duplicates Z: 15 19.355 1.984 0.630 0.897 1.000 0.786 CB 1.145 14 residues pruned to eliminate duplicates Z: 15 21.013 1.949 0.826 0.881 0.929 0.643 CB 1.230 15 residues pruned to eliminate duplicates Z: 13 18.514 2.030 1.089 0.864 0.833 0.500 CB 1.108 13 residues pruned to eliminate duplicates Z: 15 22.211 2.023 0.727 0.879 1.000 0.786 CB 1.232 15 residues pruned to eliminate duplicates Z: 15 21.593 1.992 0.853 0.818 0.929 0.643 CB 1.277 15 residues pruned to eliminate duplicates Z: 15 16.277 2.022 0.771 0.820 0.714 0.643 CB 1.289 15 residues pruned to eliminate duplicates Z: 16 5.219 1.670 0.279 0.335 0.733 0.400 CB 1.030 16 residues pruned to eliminate duplicates Z: 21 8.232 1.630 0.443 0.328 0.850 0.550 CB 1.112 15 residues pruned to eliminate duplicates Z: 7 3.949 1.490 0.355 0.549 0.667 0.500 CA 1.142 7 residues pruned to eliminate duplicates Z: 11 4.733 1.743 0.295 0.246 0.800 0.500 CA 1.111 11 residues pruned to eliminate duplicates Z: 14 6.273 1.743 0.241 0.301 0.769 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 23 9.980 1.869 0.241 0.278 0.864 0.409 CB 1.366 22 residues pruned to eliminate duplicates Z: 19 25.732 1.924 0.500 0.926 1.000 0.944 CB 1.473 19 residues pruned to eliminate duplicates Z: 13 15.758 2.015 0.650 0.673 0.750 0.583 CB 1.556 13 residues pruned to eliminate duplicates Z: 11 14.351 2.075 0.530 0.711 0.800 0.500 CB 1.476 11 residues pruned to eliminate duplicates Z: 19 29.326 1.987 0.780 0.860 0.944 0.778 CA 1.522 19 residues pruned to eliminate duplicates Z: 23 23.722 1.814 0.646 0.802 0.955 0.682 CA 1.363 23 residues pruned to eliminate duplicates Z: 20 23.754 1.921 0.694 0.822 0.947 0.421 CA 1.337 20 residues pruned to eliminate duplicates Z: 13 17.156 2.023 0.629 0.741 0.917 0.583 CB 1.321 13 residues pruned to eliminate duplicates Z: 17 25.680 1.996 0.729 0.902 0.938 0.625 CA 1.416 17 residues pruned to eliminate duplicates Z: 20 29.135 1.928 0.843 0.909 0.947 0.632 CB 1.409 20 residues pruned to eliminate duplicates Z: 13 19.098 1.898 0.925 0.881 0.833 0.750 CA 1.311 13 residues pruned to eliminate duplicates Z: 21 28.992 1.869 0.823 0.840 1.000 0.650 CB 1.420 21 residues pruned to eliminate duplicates Z: 20 21.524 1.877 0.910 0.761 0.842 0.474 CB 1.297 20 residues pruned to eliminate duplicates Z: 12 21.034 1.916 0.924 0.910 0.909 0.818 CB 1.342 12 residues pruned to eliminate duplicates Z: 11 9.522 1.628 0.970 0.567 0.900 0.800 CB 0.977 11 residues pruned to eliminate duplicates Z: 16 17.244 1.939 0.679 0.667 0.933 0.800 CB 1.256 16 residues pruned to eliminate duplicates Z: 18 14.477 1.830 0.777 0.721 0.824 0.412 CB 1.073 18 residues pruned to eliminate duplicates Z: 11 11.893 1.733 0.872 0.595 1.000 0.800 CB 1.059 11 residues pruned to eliminate duplicates Z: 7 2.950 1.507 0.181 0.143 0.833 0.500 O 1.264 Z: 6 3.439 1.636 0.198 0.286 0.800 0.000 CA 1.248 5 residues pruned to eliminate duplicates Z: 7 2.358 1.546 0.678 0.235 0.833 0.500 CB 0.606 Z: 9 5.607 1.645 -0.001 0.550 1.000 0.500 CA 1.149 9 residues pruned to eliminate duplicates Z: 9 8.238 1.880 0.229 0.548 0.875 0.500 CB 1.375 6 residues pruned to eliminate duplicates Z: 10 6.561 1.526 0.585 0.681 0.667 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 12 14.171 1.950 0.466 0.667 0.909 0.636 CB 1.409 12 residues pruned to eliminate duplicates Z: 13 13.722 1.756 0.639 0.652 1.000 0.417 CA 1.195 13 residues pruned to eliminate duplicates Z: 8 10.737 1.885 0.620 0.605 0.857 0.571 CB 1.403 8 residues pruned to eliminate duplicates Z: 13 13.780 1.885 0.562 0.624 0.917 0.417 CB 1.311 13 residues pruned to eliminate duplicates Z: 9 12.113 1.951 0.881 0.731 0.875 0.500 CB 1.083 9 residues pruned to eliminate duplicates Z: 8 13.741 1.764 0.846 0.821 0.857 0.714 CB 1.408 7 residues pruned to eliminate duplicates Z: 9 17.696 1.845 0.737 0.912 1.000 0.875 CB 1.382 9 residues pruned to eliminate duplicates Z: 8 17.150 1.833 0.772 0.904 1.000 1.000 CB 1.421 8 residues pruned to eliminate duplicates Z: 13 18.726 1.920 0.781 0.677 1.000 0.583 CB 1.343 12 residues pruned to eliminate duplicates Z: 12 18.033 1.959 0.602 0.796 1.000 0.909 CA 1.337 12 residues pruned to eliminate duplicates Z: 12 16.194 1.989 0.514 0.851 1.000 1.000 CA 1.201 11 residues pruned to eliminate duplicates Z: 11 11.218 1.970 0.615 0.710 0.800 0.300 CA 1.152 11 residues pruned to eliminate duplicates Z: 12 13.627 2.023 0.731 0.774 0.818 0.545 CA 1.125 12 residues pruned to eliminate duplicates Z: 16 14.503 1.910 0.600 0.527 0.933 0.467 CA 1.278 16 residues pruned to eliminate duplicates Z: 13 11.425 1.929 0.551 0.728 0.833 0.750 CA 1.077 13 residues pruned to eliminate duplicates Z: 12 18.376 2.018 1.082 0.716 0.909 0.636 CA 1.193 12 residues pruned to eliminate duplicates Z: 12 20.896 2.012 0.992 0.749 0.909 0.545 CB 1.384 10 residues pruned to eliminate duplicates Z: 11 17.580 2.058 0.874 0.748 0.900 0.700 CA 1.284 11 residues pruned to eliminate duplicates Z: 11 9.962 1.697 0.405 0.820 0.900 0.500 CB 1.112 11 residues pruned to eliminate duplicates Z: 15 11.577 1.553 0.611 0.670 0.929 0.571 CB 1.139 15 residues pruned to eliminate duplicates Z: 11 10.568 1.680 0.598 0.639 0.900 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 15 11.736 1.628 0.412 0.667 0.929 0.786 CB 1.259 11 residues pruned to eliminate duplicates Z: 13 10.529 1.578 0.275 0.833 1.000 0.750 CA 1.134 13 residues pruned to eliminate duplicates Z: 12 14.041 1.644 0.562 0.879 1.000 0.818 CB 1.195 13 residues pruned to eliminate duplicates Z: 12 10.920 1.670 0.429 0.821 0.818 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 8 8.917 1.702 0.719 0.458 1.000 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 9 8.415 1.793 0.265 0.838 0.875 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 7 5.965 1.702 0.649 0.506 0.833 0.667 CB 1.035 7 residues pruned to eliminate duplicates Z: 6 4.471 1.754 0.520 0.306 1.000 0.800 CB 0.930 6 residues pruned to eliminate duplicates Z: 8 8.269 1.843 0.357 0.358 1.000 0.714 CA 1.456 8 residues pruned to eliminate duplicates Z: 20 24.635 1.875 0.730 0.871 0.947 0.789 CA 1.342 19 residues pruned to eliminate duplicates Z: 15 21.134 1.922 0.759 0.857 1.000 0.500 N 1.231 15 residues pruned to eliminate duplicates Z: 19 28.007 1.968 0.675 0.872 1.000 0.611 CA 1.460 19 residues pruned to eliminate duplicates Z: 14 18.464 1.885 0.760 0.855 0.923 0.846 CA 1.235 14 residues pruned to eliminate duplicates Z: 18 25.001 1.942 0.792 0.870 0.941 0.647 CA 1.351 18 residues pruned to eliminate duplicates Z: 19 29.551 1.932 0.938 0.876 1.000 0.500 CA 1.352 19 residues pruned to eliminate duplicates Z: 16 25.274 1.970 0.852 0.853 0.933 0.467 CA 1.417 16 residues pruned to eliminate duplicates Z: 20 26.223 1.833 0.914 0.823 1.000 0.579 CA 1.296 20 residues pruned to eliminate duplicates Z: 20 25.957 1.916 0.747 0.828 1.000 0.579 CA 1.340 20 residues pruned to eliminate duplicates Z: 15 30.009 2.037 0.932 0.912 1.000 0.571 CA 1.444 15 residues pruned to eliminate duplicates Z: 18 31.554 2.008 0.787 0.924 1.000 0.647 CA 1.498 18 residues pruned to eliminate duplicates Z: 19 26.729 1.934 0.806 0.858 0.944 0.556 CA 1.406 19 residues pruned to eliminate duplicates Z: 18 34.407 2.004 0.986 0.932 1.000 0.529 CA 1.464 18 residues pruned to eliminate duplicates Z: 19 31.691 1.919 1.004 0.888 1.000 0.611 CA 1.400 19 residues pruned to eliminate duplicates Z: 20 30.346 1.910 0.948 0.835 1.000 0.526 CA 1.401 20 residues pruned to eliminate duplicates Z: 17 14.038 1.779 0.615 0.759 0.750 0.562 CA 1.293 17 residues pruned to eliminate duplicates Z: 6 5.895 1.594 0.484 0.599 1.000 0.800 CA 1.014 5 residues pruned to eliminate duplicates Z: 10 12.495 1.890 0.045 0.843 1.000 0.778 CB 1.570 8 residues pruned to eliminate duplicates Z: 8 12.870 2.024 0.127 0.873 1.000 1.000 CA 1.554 8 residues pruned to eliminate duplicates Z: 9 11.196 2.049 0.292 0.497 1.000 0.375 CB 1.499 9 residues pruned to eliminate duplicates Z: 8 11.342 2.055 0.287 0.571 1.000 0.286 CB 1.514 8 residues pruned to eliminate duplicates Z: 8 8.790 2.101 0.210 0.457 0.857 0.000 CB 1.594 8 residues pruned to eliminate duplicates Z: 14 13.499 1.998 0.340 0.425 0.923 0.385 CB 1.637 14 residues pruned to eliminate duplicates Z: 13 12.935 1.968 0.398 0.441 0.917 0.250 CB 1.574 13 residues pruned to eliminate duplicates Z: 14 11.558 1.997 0.511 0.409 0.769 0.308 CB 1.519 14 residues pruned to eliminate duplicates Z: 14 11.618 2.002 0.267 0.424 0.923 0.385 CA 1.490 14 residues pruned to eliminate duplicates Z: 14 12.740 2.003 0.256 0.472 0.923 0.462 CB 1.566 14 residues pruned to eliminate duplicates Z: 13 7.437 1.898 -0.025 0.467 0.917 0.500 CB 1.309 13 residues pruned to eliminate duplicates Z: 14 6.244 1.919 0.033 0.411 0.692 0.385 CA 1.386 14 residues pruned to eliminate duplicates Z: 16 9.461 1.732 0.324 0.418 0.867 0.467 CB 1.340 14 residues pruned to eliminate duplicates Z: 7 3.196 1.386 0.704 0.500 0.833 0.500 CB 0.663 7 residues pruned to eliminate duplicates Z: 13 12.391 1.907 0.254 0.629 1.000 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 15 9.162 1.915 0.123 0.427 0.857 0.571 CB 1.434 15 residues pruned to eliminate duplicates Z: 10 5.831 1.832 0.479 0.397 0.667 0.444 N 1.199 10 residues pruned to eliminate duplicates Z: 14 9.391 1.767 0.485 0.420 0.923 0.538 N 1.169 14 residues pruned to eliminate duplicates Z: 18 9.154 1.804 0.122 0.401 0.941 0.353 CB 1.294 18 residues pruned to eliminate duplicates Z: 18 7.112 1.861 0.089 0.314 0.824 0.353 CB 1.271 18 residues pruned to eliminate duplicates Z: 14 7.288 1.846 0.173 0.399 0.846 0.462 CB 1.227 14 residues pruned to eliminate duplicates Z: 18 9.463 1.799 0.159 0.455 0.882 0.412 CB 1.305 18 residues pruned to eliminate duplicates Z: 18 9.621 1.814 0.249 0.396 0.824 0.353 CA 1.396 18 residues pruned to eliminate duplicates Z: 14 10.459 1.977 0.338 0.403 0.846 0.462 CB 1.434 14 residues pruned to eliminate duplicates Z: 15 7.640 1.819 0.306 0.399 0.857 0.286 CB 1.115 15 residues pruned to eliminate duplicates Z: 19 6.814 1.752 0.155 0.280 0.778 0.389 CB 1.308 19 residues pruned to eliminate duplicates Z: 19 6.928 1.674 0.648 0.217 0.722 0.389 CB 1.143 18 residues pruned to eliminate duplicates Z: 15 14.559 1.825 0.687 0.752 0.857 0.714 CB 1.178 15 residues pruned to eliminate duplicates Z: 16 17.508 1.840 0.781 0.739 0.867 0.733 CA 1.285 16 residues pruned to eliminate duplicates Z: 17 17.739 1.884 0.729 0.733 0.875 0.688 CB 1.262 17 residues pruned to eliminate duplicates Z: 16 21.345 1.857 0.788 0.835 0.933 0.800 CB 1.332 16 residues pruned to eliminate duplicates Z: 16 18.171 1.861 0.721 0.799 0.933 0.667 CB 1.209 16 residues pruned to eliminate duplicates Z: 18 19.874 1.892 0.450 0.834 0.941 0.706 CA 1.399 18 residues pruned to eliminate duplicates Z: 20 20.875 1.790 0.549 0.837 1.000 0.526 CB 1.292 20 residues pruned to eliminate duplicates Z: 15 25.399 1.924 0.895 0.863 0.929 0.500 CB 1.471 15 residues pruned to eliminate duplicates Z: 18 26.794 1.910 0.798 0.873 1.000 0.529 CB 1.379 18 residues pruned to eliminate duplicates Z: 16 21.660 1.878 0.903 0.872 0.933 0.533 CB 1.222 16 residues pruned to eliminate duplicates Z: 20 22.655 1.884 0.830 0.864 0.947 0.632 CB 1.166 20 residues pruned to eliminate duplicates Z: 21 22.983 1.845 0.922 0.841 0.950 0.650 CB 1.137 21 residues pruned to eliminate duplicates Z: 19 25.497 1.843 0.679 0.878 1.000 0.556 CB 1.410 19 residues pruned to eliminate duplicates Z: 18 30.749 1.939 0.872 0.891 1.000 0.765 CA 1.477 19 residues pruned to eliminate duplicates Z: 19 22.952 1.861 0.763 0.925 0.944 0.611 CB 1.226 19 residues pruned to eliminate duplicates Z: 18 10.418 1.707 0.508 0.561 0.824 0.588 CB 1.124 18 residues pruned to eliminate duplicates Z: 16 16.455 1.832 0.740 0.751 0.867 0.467 CB 1.229 16 residues pruned to eliminate duplicates Z: 6 3.065 1.365 0.296 0.229 1.000 0.600 C 1.063 6 residues pruned to eliminate duplicates Z: 12 7.282 1.820 0.228 0.448 0.909 0.636 CB 1.140 12 residues pruned to eliminate duplicates Z: 18 9.755 1.842 0.503 0.406 0.882 0.588 CB 1.069 18 residues pruned to eliminate duplicates Z: 16 10.936 1.913 0.484 0.394 0.933 0.733 CB 1.191 16 residues pruned to eliminate duplicates Z: 6 2.975 1.354 0.483 0.325 0.800 0.400 O 1.003 6 residues pruned to eliminate duplicates Z: 19 9.116 1.827 0.272 0.461 0.944 0.556 CB 1.019 19 residues pruned to eliminate duplicates Z: 12 8.717 1.828 0.448 0.470 0.909 0.636 CB 1.127 12 residues pruned to eliminate duplicates Z: 19 8.555 1.826 0.212 0.443 0.944 0.500 CB 1.022 19 residues pruned to eliminate duplicates Z: 18 10.470 1.868 0.400 0.434 0.882 0.588 CB 1.179 18 residues pruned to eliminate duplicates Z: 22 10.967 1.810 0.386 0.374 0.857 0.524 CB 1.273 19 residues pruned to eliminate duplicates Z: 9 10.311 1.700 0.327 0.864 1.000 0.750 CB 1.184 9 residues pruned to eliminate duplicates Z: 11 7.467 1.494 0.422 0.748 0.900 0.600 CB 0.990 8 residues pruned to eliminate duplicates Z: 8 8.255 1.812 0.305 0.832 0.857 0.714 CB 1.156 8 residues pruned to eliminate duplicates Z: 17 7.133 1.455 0.601 0.465 0.750 0.562 CB 1.058 17 residues pruned to eliminate duplicates Z: 6 6.040 1.887 0.066 0.826 0.800 0.600 CB 1.267 6 residues pruned to eliminate duplicates Z: 9 11.686 1.708 0.451 0.857 1.000 0.750 CB 1.229 8 residues pruned to eliminate duplicates Z: 10 12.474 1.669 0.517 0.845 0.889 0.556 CB 1.374 9 residues pruned to eliminate duplicates Z: 10 13.548 1.660 0.810 0.867 0.889 0.667 CB 1.237 14 residues pruned to eliminate duplicates Z: 8 5.890 1.545 0.311 0.609 0.857 0.571 N 1.156 Z: 6 2.911 1.400 0.337 0.549 0.800 0.600 CB 0.829 6 residues pruned to eliminate duplicates Z: 13 7.554 1.977 0.277 0.222 0.750 0.500 CA 1.595 13 residues pruned to eliminate duplicates Z: 20 9.694 1.808 0.383 0.258 0.842 0.421 N 1.394 20 residues pruned to eliminate duplicates Z: 8 7.830 1.762 0.307 0.501 1.000 0.286 N 1.284 8 residues pruned to eliminate duplicates Z: 10 7.232 1.982 0.431 0.207 0.889 0.556 N 1.353 10 residues pruned to eliminate duplicates Z: 10 6.453 1.761 0.309 0.294 0.889 0.778 N 1.322 10 residues pruned to eliminate duplicates Z: 11 4.479 1.668 0.332 0.180 0.800 0.600 N 1.172 11 residues pruned to eliminate duplicates Z: 10 4.865 1.797 0.288 0.219 0.778 0.556 CA 1.253 10 residues pruned to eliminate duplicates Z: 9 6.629 1.803 0.362 0.230 1.000 0.750 N 1.307 9 residues pruned to eliminate duplicates Z: 7 3.744 1.429 0.375 0.374 0.833 0.500 O 1.069 Z: 11 11.384 1.680 0.554 0.580 1.000 0.500 N 1.276 15 residues pruned to eliminate duplicates Z: 7 10.875 1.736 0.706 0.712 1.000 0.500 N 1.236 7 residues pruned to eliminate duplicates Z: 8 10.562 1.768 0.472 0.587 1.000 0.143 CB 1.411 8 residues pruned to eliminate duplicates Z: 9 9.736 1.681 0.490 0.634 0.875 0.500 CB 1.385 9 residues pruned to eliminate duplicates Z: 10 9.623 1.644 0.488 0.513 1.000 0.333 N 1.295 10 residues pruned to eliminate duplicates Z: 18 9.509 1.662 0.442 0.507 0.824 0.529 CB 1.160 18 residues pruned to eliminate duplicates Z: 17 10.504 1.678 0.400 0.435 0.938 0.438 CB 1.275 17 residues pruned to eliminate duplicates Z: 14 8.317 1.725 0.261 0.346 0.923 0.308 CA 1.358 14 residues pruned to eliminate duplicates Z: 27 18.959 1.896 0.606 0.625 0.846 0.654 CB 1.283 31 residues pruned to eliminate duplicates Z: 7 2.037 1.145 0.228 0.355 0.833 0.833 C 0.830 7 residues pruned to eliminate duplicates Z: 20 10.183 1.768 0.336 0.454 0.842 0.526 CB 1.231 20 residues pruned to eliminate duplicates Z: 27 11.583 1.833 0.291 0.398 0.808 0.462 CB 1.323 27 residues pruned to eliminate duplicates Z: 14 8.053 1.798 0.735 0.539 0.769 0.692 CB 0.896 14 residues pruned to eliminate duplicates Z: 16 9.008 1.892 0.376 0.562 0.733 0.600 CB 1.148 16 residues pruned to eliminate duplicates Z: 13 9.998 2.035 0.606 0.580 0.667 0.417 CB 1.226 13 residues pruned to eliminate duplicates Z: 15 15.516 1.843 0.725 0.659 0.857 0.643 CB 1.313 15 residues pruned to eliminate duplicates Z: 14 8.430 1.823 0.624 0.613 0.692 0.385 CB 1.025 14 residues pruned to eliminate duplicates Z: 16 14.417 1.953 0.804 0.448 0.867 0.333 CB 1.286 16 residues pruned to eliminate duplicates Z: 9 13.976 2.089 0.769 0.787 0.750 0.125 CB 1.386 9 residues pruned to eliminate duplicates Z: 16 14.373 2.020 0.556 0.669 0.867 0.533 CB 1.165 16 residues pruned to eliminate duplicates Z: 32 14.542 1.826 0.355 0.519 0.839 0.516 CB 1.235 32 residues pruned to eliminate duplicates Z: 17 16.394 2.006 0.491 0.720 0.938 0.812 CB 1.198 17 residues pruned to eliminate duplicates Z: 30 13.538 1.813 0.401 0.504 0.828 0.414 CB 1.192 30 residues pruned to eliminate duplicates Z: 6 3.488 1.527 -0.066 0.680 0.800 0.400 N 1.160 6 residues pruned to eliminate duplicates Z: 11 14.488 2.025 0.363 0.756 0.900 0.600 N 1.468 11 residues pruned to eliminate duplicates Z: 21 10.871 1.947 0.201 0.407 0.800 0.400 CB 1.434 21 residues pruned to eliminate duplicates Z: 21 12.483 1.997 0.281 0.394 0.800 0.450 CB 1.525 22 residues pruned to eliminate duplicates Z: 11 13.992 1.864 0.670 0.796 1.000 0.500 CA 1.097 11 residues pruned to eliminate duplicates Z: 20 14.213 2.048 0.330 0.398 0.842 0.474 CA 1.583 20 residues pruned to eliminate duplicates Z: 20 13.582 1.979 0.398 0.342 0.895 0.368 CB 1.495 20 residues pruned to eliminate duplicates Z: 21 13.422 1.956 0.513 0.436 0.750 0.350 CB 1.444 22 residues pruned to eliminate duplicates Z: 12 13.615 1.828 0.535 0.859 0.909 0.455 CA 1.184 12 residues pruned to eliminate duplicates Z: 11 13.808 2.052 0.459 0.705 0.900 0.500 CA 1.345 11 residues pruned to eliminate duplicates Z: 10 2.000 1.554 0.025 0.247 0.556 0.111 CB 1.009 10 residues pruned to eliminate duplicates Z: 7 2.267 1.266 0.895 0.240 0.667 0.333 N 0.782 6 1.308 1.348 0.352 0.365 0.800 0.400 CA 0.464 ? Z: 6 5.283 1.662 0.228 0.451 1.000 0.600 CA 1.219 6 residues pruned to eliminate duplicates Z: 17 6.231 1.724 0.450 0.291 0.812 0.562 CB 0.970 17 residues pruned to eliminate duplicates Z: 10 7.619 1.842 0.329 0.438 1.000 0.667 CB 1.106 10 residues pruned to eliminate duplicates Z: 11 8.859 1.809 0.755 0.372 0.900 0.600 CB 1.124 18 residues pruned to eliminate duplicates 338 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 7 F: 8 G: 7 H: 16 I: 15 J: 6 K: 20 L: 14 M: 14 N: 14 O: 8 P: 20 Q: 11 R: 20 S: 18 T: 20 U: 10 V: 6 W: 11 X: 28 Y: 20 Z: 7 Z: 12 CC for partial structure against native data = 25.92 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.408, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.547, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3166 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 626 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.424 2.065 0.262 0.889 1.000 0.778 CA 1.696 B: 10 18.874 2.057 0.316 0.907 1.000 0.889 CA 1.651 10 residues pruned to eliminate duplicates C: 11 17.444 1.939 0.328 0.899 1.000 0.800 CA 1.530 10 residues pruned to eliminate duplicates D: 19 27.498 2.003 0.596 0.893 1.000 0.778 CA 1.456 E: 12 18.844 2.011 0.726 0.744 0.818 0.727 CA 1.608 F: 6 7.405 1.872 0.104 0.651 1.000 0.600 CB 1.392 G: 21 24.671 1.868 0.730 0.788 0.950 0.600 CA 1.395 20 residues pruned to eliminate duplicates H: 11 15.518 1.941 0.751 0.787 0.900 0.600 CA 1.246 I: 13 25.464 2.095 0.627 0.910 1.000 0.667 CB 1.530 12 residues pruned to eliminate duplicates J: 12 7.105 1.696 0.274 0.414 0.818 0.545 CB 1.325 K: 14 28.883 2.042 0.747 0.889 1.000 0.923 CB 1.617 13 residues pruned to eliminate duplicates L: 10 7.397 1.899 0.351 0.325 0.889 0.667 N 1.310 M: 11 4.769 1.609 0.397 0.397 0.700 0.300 CB 1.069 11 residues pruned to eliminate duplicates N: 12 14.794 1.859 0.682 0.830 1.000 0.545 CB 1.073 O: 16 21.608 1.904 0.520 0.885 1.000 0.733 CB 1.391 P: 9 18.179 2.122 0.777 0.861 0.875 0.625 CB 1.431 10 residues pruned to eliminate duplicates Q: 10 17.704 2.048 0.267 0.848 1.000 0.667 CB 1.688 10 residues pruned to eliminate duplicates R: 8 7.299 1.702 0.663 0.346 1.000 0.714 CB 1.152 S: 10 11.449 1.689 0.455 0.856 1.000 0.667 CB 1.146 T: 11 16.207 2.012 0.607 0.767 1.000 0.800 CA 1.251 11 residues pruned to eliminate duplicates U: 17 20.515 1.813 0.544 0.898 1.000 0.812 CB 1.310 17 residues pruned to eliminate duplicates V: 6 8.798 1.946 0.836 0.465 0.800 0.800 CA 1.426 7 residues pruned to eliminate duplicates W: 14 15.904 1.951 0.369 0.823 0.923 0.692 CA 1.352 14 residues pruned to eliminate duplicates X: 12 32.326 2.146 1.089 0.840 1.000 0.818 CA 1.622 12 residues pruned to eliminate duplicates Y: 14 20.772 1.936 0.741 0.881 1.000 0.615 CB 1.237 14 residues pruned to eliminate duplicates Z: 8 4.004 1.550 0.131 0.353 0.857 0.571 CA 1.181 9 residues pruned to eliminate duplicates Z: 21 18.251 1.832 0.436 0.833 0.950 0.900 CA 1.225 20 residues pruned to eliminate duplicates Z: 11 21.126 1.901 0.860 0.884 1.000 0.800 CA 1.366 Z: 13 13.213 1.732 0.686 0.704 0.917 0.667 CA 1.184 13 residues pruned to eliminate duplicates Z: 23 10.927 1.850 0.360 0.377 0.818 0.455 CB 1.291 12 residues pruned to eliminate duplicates Z: 15 19.176 1.949 0.375 0.875 0.929 0.643 CA 1.497 15 residues pruned to eliminate duplicates Z: 20 23.362 1.925 0.529 0.881 1.000 0.842 CA 1.319 20 residues pruned to eliminate duplicates Z: 9 7.524 1.751 0.291 0.831 0.875 0.375 CB 1.010 9 residues pruned to eliminate duplicates Z: 7 8.524 1.809 0.245 0.844 0.833 0.667 CB 1.379 Z: 18 21.070 1.892 0.393 0.910 1.000 0.824 CA 1.375 15 residues pruned to eliminate duplicates Z: 21 22.929 1.846 0.776 0.846 0.900 0.650 CA 1.291 21 residues pruned to eliminate duplicates Z: 6 8.348 1.726 0.656 0.686 0.800 0.600 CB 1.376 Z: 7 8.999 1.992 0.074 0.860 1.000 0.667 CB 1.262 Z: 7 4.857 1.757 0.268 0.439 0.667 0.667 CB 1.421 7 residues pruned to eliminate duplicates Z: 16 16.459 1.963 0.381 0.879 0.933 0.867 CB 1.218 Z: 14 19.703 2.000 0.530 0.877 0.923 0.615 CA 1.405 14 residues pruned to eliminate duplicates Z: 8 5.370 1.839 0.010 0.885 1.000 0.714 CB 0.789 8 residues pruned to eliminate duplicates Z: 7 8.715 1.849 0.423 0.723 0.833 0.667 CB 1.327 5 residues pruned to eliminate duplicates Z: 7 9.578 1.824 0.219 0.808 1.000 0.500 N 1.344 7 residues pruned to eliminate duplicates Z: 11 14.568 1.895 0.241 0.824 1.000 0.900 CB 1.479 11 residues pruned to eliminate duplicates Z: 10 7.458 1.884 0.173 0.420 0.889 0.556 CA 1.376 Z: 9 9.428 1.716 0.212 0.829 0.875 0.500 CB 1.378 9 residues pruned to eliminate duplicates Z: 8 7.345 1.827 0.259 0.880 0.857 0.857 CB 1.020 8 residues pruned to eliminate duplicates Z: 16 25.088 1.945 0.805 0.847 1.000 0.667 CA 1.370 12 residues pruned to eliminate duplicates Z: 7 3.803 1.423 0.333 0.386 0.833 0.167 CB 1.108 Z: 10 5.106 1.860 0.144 0.404 0.667 0.556 CB 1.328 6 residues pruned to eliminate duplicates Z: 11 17.820 1.956 0.296 0.877 1.000 0.800 CB 1.614 11 residues pruned to eliminate duplicates Z: 20 19.614 1.777 0.526 0.873 0.947 0.737 CB 1.276 19 residues pruned to eliminate duplicates Z: 20 25.254 1.869 0.645 0.872 1.000 0.684 CA 1.374 21 residues pruned to eliminate duplicates Z: 19 22.863 1.886 0.640 0.875 1.000 0.722 CB 1.267 19 residues pruned to eliminate duplicates Z: 14 12.041 1.974 0.307 0.804 0.769 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 14 18.789 1.939 0.416 0.840 1.000 0.846 CA 1.417 14 residues pruned to eliminate duplicates Z: 7 9.947 1.838 0.354 0.719 1.000 0.333 N 1.339 7 residues pruned to eliminate duplicates Z: 10 11.786 1.967 0.423 0.817 0.889 0.778 CB 1.199 Z: 17 23.036 1.881 0.731 0.872 1.000 0.688 CB 1.289 18 residues pruned to eliminate duplicates Z: 17 24.213 1.855 0.806 0.846 1.000 0.688 CB 1.343 19 residues pruned to eliminate duplicates Z: 15 11.285 1.952 0.053 0.658 0.929 0.643 CB 1.365 10 residues pruned to eliminate duplicates Z: 15 21.591 1.914 0.486 0.902 1.000 0.929 CA 1.447 15 residues pruned to eliminate duplicates Z: 21 25.273 1.836 0.901 0.838 0.850 0.500 N 1.424 20 residues pruned to eliminate duplicates Z: 21 21.035 1.858 0.614 0.801 0.850 0.550 N 1.419 21 residues pruned to eliminate duplicates Z: 17 16.977 1.856 0.426 0.894 0.938 0.812 CA 1.227 17 residues pruned to eliminate duplicates Z: 6 8.431 1.716 0.718 0.728 1.000 1.000 CB 1.042 6 residues pruned to eliminate duplicates Z: 9 9.321 1.771 0.359 0.839 0.875 0.750 CB 1.169 9 residues pruned to eliminate duplicates Z: 10 15.044 2.020 0.232 0.842 1.000 0.556 CB 1.502 10 residues pruned to eliminate duplicates Z: 6 3.786 1.296 0.519 0.676 0.800 0.400 N 0.914 Z: 21 26.596 1.870 0.884 0.816 0.900 0.600 CA 1.425 21 residues pruned to eliminate duplicates Z: 6 3.172 1.140 0.730 0.425 0.800 0.800 C 0.972 Z: 14 23.989 1.971 0.874 0.850 0.923 0.692 CB 1.446 14 residues pruned to eliminate duplicates Z: 7 7.644 1.926 0.595 0.319 1.000 0.500 CB 1.241 6 residues pruned to eliminate duplicates Z: 9 13.529 2.041 0.019 0.890 1.000 0.875 CB 1.653 9 residues pruned to eliminate duplicates Z: 7 6.477 1.640 0.529 0.397 1.000 0.667 CB 1.175 Z: 15 16.842 1.833 0.697 0.792 0.929 0.786 CA 1.206 15 residues pruned to eliminate duplicates Z: 15 16.109 1.874 0.922 0.856 0.786 0.714 CB 1.121 15 residues pruned to eliminate duplicates Z: 10 13.572 1.962 0.357 0.762 1.000 0.778 CA 1.347 10 residues pruned to eliminate duplicates Z: 10 5.083 1.734 0.167 0.334 0.889 0.444 CA 1.130 10 residues pruned to eliminate duplicates Z: 12 15.716 1.825 0.755 0.868 0.909 0.818 CA 1.190 12 residues pruned to eliminate duplicates Z: 11 5.690 1.868 0.253 0.406 0.900 0.500 CB 0.943 Z: 12 13.455 1.848 0.861 0.814 0.909 0.545 CB 0.987 12 residues pruned to eliminate duplicates Z: 21 19.826 1.856 0.658 0.810 0.850 0.650 CA 1.294 21 residues pruned to eliminate duplicates Z: 18 22.181 1.683 0.753 0.865 1.000 0.706 CB 1.335 17 residues pruned to eliminate duplicates Z: 9 14.381 1.965 0.556 0.871 1.000 1.000 CA 1.212 9 residues pruned to eliminate duplicates Z: 7 8.081 2.092 0.200 0.755 1.000 0.667 CB 1.047 Z: 12 5.042 1.760 0.091 0.507 0.818 0.455 CB 0.961 12 residues pruned to eliminate duplicates Z: 7 6.820 1.929 0.098 0.525 0.833 0.833 CA 1.539 7 residues pruned to eliminate duplicates Z: 10 5.974 1.583 0.337 0.527 0.778 0.444 CB 1.178 7 residues pruned to eliminate duplicates Z: 13 9.024 1.830 0.328 0.451 0.833 0.583 CB 1.352 13 residues pruned to eliminate duplicates Z: 6 3.518 1.791 0.091 0.377 0.600 0.400 CB 1.532 Z: 13 18.357 1.864 1.024 0.829 0.750 0.500 CA 1.409 13 residues pruned to eliminate duplicates Z: 7 4.790 1.686 0.127 0.396 0.833 0.500 N 1.378 Z: 8 9.565 1.846 0.561 0.772 1.000 0.714 CB 0.986 8 residues pruned to eliminate duplicates Z: 9 7.625 1.961 0.314 0.458 0.875 0.625 CA 1.248 9 residues pruned to eliminate duplicates Z: 21 27.097 1.820 0.943 0.838 0.900 0.550 CA 1.423 21 residues pruned to eliminate duplicates Z: 7 3.751 1.659 0.381 0.443 0.667 0.500 CB 1.064 Z: 9 8.207 1.935 0.285 0.639 0.875 0.750 CB 1.171 7 residues pruned to eliminate duplicates Z: 12 12.092 1.708 0.351 0.812 1.000 0.636 CA 1.204 12 residues pruned to eliminate duplicates Z: 21 26.584 1.809 1.071 0.852 0.850 0.550 CA 1.381 21 residues pruned to eliminate duplicates Z: 14 5.947 1.672 0.494 0.203 0.769 0.462 N 1.221 14 residues pruned to eliminate duplicates Z: 11 5.242 1.706 0.215 0.317 0.700 0.300 CB 1.399 11 residues pruned to eliminate duplicates Z: 19 28.413 1.935 1.060 0.933 0.944 0.667 CB 1.241 18 residues pruned to eliminate duplicates Z: 11 15.293 1.812 0.881 0.833 0.900 0.800 CA 1.182 11 residues pruned to eliminate duplicates Z: 6 6.114 1.840 0.646 0.520 1.000 0.800 N 0.885 Z: 8 9.870 1.791 0.249 0.814 1.000 1.000 CB 1.269 7 residues pruned to eliminate duplicates Z: 6 3.767 1.742 0.162 0.595 0.800 0.400 CB 0.950 Z: 8 7.058 1.924 0.140 0.802 0.857 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 11 9.174 2.003 0.153 0.482 0.900 0.700 CA 1.421 11 residues pruned to eliminate duplicates Z: 14 21.442 1.900 0.717 0.881 0.923 0.769 CB 1.430 15 residues pruned to eliminate duplicates Z: 21 18.734 1.778 0.520 0.836 0.900 0.800 CA 1.289 21 residues pruned to eliminate duplicates Z: 10 11.148 1.922 0.355 0.860 0.889 0.778 CA 1.180 10 residues pruned to eliminate duplicates Z: 10 7.782 1.536 0.544 0.713 0.889 0.444 N 1.015 10 residues pruned to eliminate duplicates Z: 13 14.007 1.597 0.510 0.804 1.000 0.667 CA 1.286 Z: 10 8.796 1.696 0.214 0.905 0.889 0.778 CB 1.140 7 residues pruned to eliminate duplicates Z: 14 18.263 2.001 0.459 0.866 1.000 0.692 CB 1.270 14 residues pruned to eliminate duplicates Z: 15 21.732 1.948 0.663 0.881 1.000 0.714 CB 1.299 15 residues pruned to eliminate duplicates Z: 13 6.359 1.831 0.181 0.418 0.833 0.667 CB 1.110 Z: 11 9.729 1.810 0.171 0.895 1.000 0.900 CB 1.041 11 residues pruned to eliminate duplicates Z: 7 6.006 1.932 0.336 0.698 0.667 0.333 CA 1.189 7 residues pruned to eliminate duplicates Z: 9 8.186 1.926 0.334 0.729 0.875 0.875 CA 1.048 9 residues pruned to eliminate duplicates Z: 11 16.094 1.876 0.831 0.840 1.000 0.800 CA 1.105 11 residues pruned to eliminate duplicates Z: 6 4.872 1.755 0.102 0.775 1.000 1.000 CB 0.884 6 residues pruned to eliminate duplicates Z: 8 10.245 1.670 0.486 0.831 1.000 1.000 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 4.057 1.913 0.169 0.656 0.800 0.800 CB 0.877 Z: 16 17.925 1.835 0.737 0.875 0.800 0.600 CB 1.320 13 residues pruned to eliminate duplicates Z: 7 2.339 1.240 0.205 0.338 0.833 0.333 CB 0.916 Z: 7 3.902 1.555 -0.137 0.649 1.000 0.667 CB 1.032 Z: 6 6.546 1.761 0.030 0.653 1.000 0.600 CB 1.400 5 residues pruned to eliminate duplicates Z: 15 13.298 1.929 0.154 0.876 1.000 0.786 CB 1.160 15 residues pruned to eliminate duplicates Z: 9 12.119 1.814 0.302 0.872 1.000 0.625 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 14.990 2.044 0.231 0.857 1.000 0.875 CB 1.553 9 residues pruned to eliminate duplicates Z: 6 10.831 1.899 0.643 0.750 1.000 1.000 CB 1.242 7 residues pruned to eliminate duplicates Z: 6 3.601 1.669 -0.144 0.701 1.000 0.600 N 0.938 6 residues pruned to eliminate duplicates Z: 21 27.592 1.824 0.969 0.845 0.900 0.500 N 1.419 21 residues pruned to eliminate duplicates Z: 7 7.104 1.895 0.291 0.814 0.833 0.500 CA 1.083 7 residues pruned to eliminate duplicates Z: 10 17.783 2.031 0.349 0.860 1.000 0.556 CB 1.590 10 residues pruned to eliminate duplicates Z: 12 8.991 1.724 0.710 0.653 0.727 0.455 N 1.097 12 residues pruned to eliminate duplicates Z: 11 15.668 1.952 0.850 0.803 0.900 0.700 CA 1.170 11 residues pruned to eliminate duplicates Z: 11 18.224 2.026 0.660 0.839 1.000 0.900 CA 1.280 11 residues pruned to eliminate duplicates Z: 17 22.025 1.944 0.572 0.856 0.938 0.875 CA 1.417 17 residues pruned to eliminate duplicates Z: 10 4.615 1.367 0.328 0.341 1.000 0.556 CB 1.007 Z: 8 6.011 1.579 0.407 0.817 1.000 0.714 CB 0.777 Z: 10 4.242 1.509 0.334 0.348 0.778 0.556 CB 1.066 Z: 7 5.377 1.738 0.157 0.399 1.000 0.667 CB 1.214 Z: 17 30.196 2.017 0.997 0.911 1.000 0.688 CB 1.328 18 residues pruned to eliminate duplicates Z: 7 6.507 1.611 0.184 0.609 1.000 0.333 CB 1.256 Z: 6 3.969 1.723 0.038 0.612 0.800 0.400 CB 1.116 6 residues pruned to eliminate duplicates Z: 18 11.403 1.805 0.467 0.401 0.882 0.529 CB 1.314 21 residues pruned to eliminate duplicates Z: 20 28.301 1.823 0.919 0.900 1.000 0.789 CB 1.326 20 residues pruned to eliminate duplicates Z: 11 4.724 1.719 0.216 0.501 0.900 0.600 CB 0.793 10 residues pruned to eliminate duplicates Z: 8 13.914 1.653 0.915 0.874 1.000 0.714 N 1.209 8 residues pruned to eliminate duplicates Z: 12 5.607 1.808 0.338 0.285 0.727 0.545 N 1.224 12 residues pruned to eliminate duplicates Z: 8 2.812 1.535 -0.063 0.324 0.714 0.286 CB 1.255 Z: 6 3.499 1.530 0.642 0.379 0.600 0.400 N 1.180 Z: 9 5.708 1.555 0.289 0.747 0.750 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 7 6.169 1.595 0.740 0.453 0.833 0.500 CB 1.143 Z: 6 3.073 1.662 -0.049 0.467 1.000 0.600 CB 0.899 Z: 15 4.077 1.505 0.692 0.212 0.714 0.357 CB 0.841 Z: 6 5.232 1.686 0.223 0.674 0.800 0.800 CA 1.209 5 residues pruned to eliminate duplicates Z: 9 15.652 1.998 0.560 0.850 1.000 0.750 CB 1.315 10 residues pruned to eliminate duplicates Z: 6 3.236 1.734 0.318 0.343 0.600 0.400 CA 1.251 Z: 17 24.593 1.919 0.867 0.849 0.938 0.625 CB 1.357 17 residues pruned to eliminate duplicates Z: 6 4.496 1.459 0.837 0.409 0.800 0.600 CB 1.031 Z: 7 4.805 1.531 0.146 0.557 1.000 0.833 CA 1.058 7 residues pruned to eliminate duplicates Z: 8 9.765 1.574 0.610 0.729 1.000 0.857 N 1.185 14 residues pruned to eliminate duplicates Z: 10 7.005 1.636 0.244 0.784 0.778 0.778 CB 1.149 10 residues pruned to eliminate duplicates Z: 7 5.065 1.474 0.331 0.574 0.833 0.667 O 1.178 Z: 11 16.655 1.850 0.936 0.837 1.000 0.700 CA 1.100 11 residues pruned to eliminate duplicates Z: 19 24.521 1.801 0.961 0.893 0.944 0.389 CB 1.244 19 residues pruned to eliminate duplicates 6 1.703 1.406 0.050 0.351 0.800 0.400 CB 0.758 ? Z: 6 2.985 1.521 0.240 0.470 0.800 0.400 CB 0.912 Z: 18 14.889 2.009 0.338 0.399 0.941 0.529 CA 1.587 27 residues pruned to eliminate duplicates Z: 8 7.251 1.747 0.391 0.453 1.000 0.571 CB 1.184 8 residues pruned to eliminate duplicates Z: 10 10.030 1.658 0.285 0.857 1.000 0.889 O 1.156 10 residues pruned to eliminate duplicates Z: 18 7.955 1.693 0.383 0.353 0.706 0.294 N 1.369 18 residues pruned to eliminate duplicates Z: 9 17.594 2.075 0.336 0.870 1.000 0.500 CB 1.637 9 residues pruned to eliminate duplicates Z: 10 6.616 1.764 0.256 0.227 1.000 0.667 CB 1.369 10 residues pruned to eliminate duplicates Z: 8 6.963 1.827 0.167 0.657 1.000 0.857 CB 1.067 8 residues pruned to eliminate duplicates Z: 8 3.258 1.516 0.609 0.211 0.714 0.286 CB 0.993 Z: 11 12.036 1.930 0.055 0.825 0.900 0.800 N 1.568 11 residues pruned to eliminate duplicates Z: 8 6.010 1.600 0.465 0.598 0.857 0.857 N 1.030 8 residues pruned to eliminate duplicates Z: 12 4.140 1.670 0.436 0.197 0.636 0.455 N 1.174 12 residues pruned to eliminate duplicates Z: 6 5.041 1.922 0.052 0.349 1.000 0.600 CB 1.313 7 0.982 1.303 0.581 0.351 0.833 0.333 CB 0.274 ? Z: 9 7.310 1.860 -0.074 0.884 1.000 1.000 CB 1.084 9 residues pruned to eliminate duplicates Z: 7 2.115 1.213 0.541 0.335 0.667 0.333 C 0.830 Z: 8 9.046 2.006 0.228 0.653 1.000 0.714 CA 1.204 8 residues pruned to eliminate duplicates Z: 10 7.561 1.604 0.820 0.510 0.889 0.556 CB 0.962 10 residues pruned to eliminate duplicates Z: 15 8.312 1.736 0.314 0.404 0.857 0.286 CB 1.256 13 residues pruned to eliminate duplicates Z: 11 17.084 1.899 0.842 0.763 1.000 0.800 CA 1.223 11 residues pruned to eliminate duplicates Z: 12 13.924 1.941 0.417 0.869 1.000 0.909 CB 1.115 12 residues pruned to eliminate duplicates Z: 8 5.655 1.530 0.381 0.580 0.857 0.857 CB 1.092 8 residues pruned to eliminate duplicates Z: 7 3.705 1.531 0.753 0.261 0.667 0.333 CB 1.111 Z: 6 2.756 1.467 0.910 0.456 0.600 0.400 CB 0.767 Z: 7 2.970 1.708 0.074 0.461 0.667 0.500 CB 1.031 Z: 7 4.681 1.922 0.360 0.355 0.833 0.667 N 1.027 7 residues pruned to eliminate duplicates 7 1.423 1.467 -0.075 0.248 0.667 0.333 CA 0.859 ? Z: 12 2.460 1.555 0.163 0.301 0.545 0.455 N 0.938 12 residues pruned to eliminate duplicates Z: 8 3.354 1.384 0.603 0.384 0.714 0.571 N 0.905 Z: 9 9.017 2.048 0.456 0.637 0.750 0.375 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 8.939 1.792 0.221 0.431 1.000 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 6 3.742 1.637 0.248 0.455 0.800 0.600 CA 1.072 Z: 6 4.176 1.617 0.580 0.296 0.800 0.400 N 1.148 Z: 6 8.970 1.941 0.455 0.760 1.000 0.600 CB 1.128 Z: 23 6.776 1.802 0.225 0.342 0.727 0.409 CB 1.069 23 residues pruned to eliminate duplicates Z: 9 3.203 1.516 0.736 0.284 0.625 0.250 CB 0.878 Z: 7 3.002 1.638 0.499 0.245 0.500 0.333 CB 1.339 7 residues pruned to eliminate duplicates Z: 8 2.550 1.361 0.414 0.319 0.714 0.429 CA 0.856 Z: 7 3.131 1.372 0.128 0.440 1.000 0.333 CB 0.878 6 1.712 1.255 0.012 0.465 0.600 0.400 C 1.041 ? Z: 6 6.704 1.800 1.147 0.809 1.000 0.800 CB 0.593 9 1.830 1.275 0.222 0.190 0.625 0.500 N 0.963 ? Z: 6 3.975 1.260 0.241 0.799 1.000 0.800 CB 0.875 Z: 7 4.533 1.384 1.351 0.395 0.833 0.833 C 0.762 Z: 10 13.249 1.836 0.586 0.778 1.000 0.667 CB 1.187 10 residues pruned to eliminate duplicates 7 1.544 1.203 0.270 0.397 0.667 0.333 N 0.689 ? Z: 11 13.015 1.730 0.400 0.798 1.000 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 8 3.102 1.305 0.766 0.833 0.857 0.571 CB 0.445 Z: 12 6.782 1.832 0.185 0.528 0.818 0.455 CB 1.119 12 residues pruned to eliminate duplicates Z: 12 12.939 1.911 0.398 0.739 0.909 0.636 CB 1.296 12 residues pruned to eliminate duplicates Z: 11 2.224 1.638 0.053 0.267 0.800 0.300 CB 0.664 11 residues pruned to eliminate duplicates Z: 9 5.807 1.317 0.462 0.461 1.000 0.625 CB 1.109 Z: 8 3.018 1.468 0.293 0.460 0.857 0.571 CB 0.730 Z: 14 13.560 1.744 0.729 0.605 0.846 0.462 CB 1.333 14 residues pruned to eliminate duplicates Z: 6 3.286 1.397 1.036 0.292 0.600 0.400 N 1.087 Z: 8 4.092 1.669 0.170 0.382 0.857 0.714 CB 1.047 8 residues pruned to eliminate duplicates 6 1.048 1.434 0.320 0.317 0.800 0.600 CB 0.379 ? 6 1.491 1.507 0.144 0.548 0.600 0.600 CB 0.615 ? Z: 10 9.499 1.607 0.478 0.877 1.000 0.778 CB 0.968 10 residues pruned to eliminate duplicates Z: 6 4.662 1.789 0.202 0.525 0.800 0.600 CA 1.184 6 residues pruned to eliminate duplicates Z: 12 7.089 1.436 0.415 0.742 0.909 0.818 CB 0.932 Z: 8 2.813 1.298 0.366 0.149 0.857 0.286 N 1.078 Z: 6 2.489 1.278 0.852 0.391 0.600 0.400 CB 0.880 Z: 6 2.978 1.646 0.164 0.467 0.800 0.400 CA 0.898 6 residues pruned to eliminate duplicates Z: 9 5.245 1.841 0.269 0.332 1.000 0.500 CB 0.954 9 residues pruned to eliminate duplicates Z: 16 16.052 1.823 0.564 0.633 0.933 0.800 CB 1.374 16 residues pruned to eliminate duplicates Z: 20 11.618 1.732 0.439 0.480 0.947 0.474 CB 1.152 20 residues pruned to eliminate duplicates Z: 19 6.748 1.734 0.297 0.324 0.778 0.500 CB 1.104 19 residues pruned to eliminate duplicates Z: 8 5.411 1.898 0.117 0.738 0.714 0.571 CA 1.091 8 residues pruned to eliminate duplicates Z: 6 2.387 1.714 -0.070 0.387 1.000 0.600 CB 0.754 Z: 6 3.905 1.564 0.582 0.489 0.800 0.400 CB 0.893 Z: 7 4.429 1.478 0.172 0.658 0.833 0.500 CB 1.082 7 residues pruned to eliminate duplicates Z: 9 5.765 1.752 0.302 0.467 0.750 0.500 CB 1.232 9 residues pruned to eliminate duplicates Z: 9 5.340 1.528 0.481 0.539 0.750 0.500 CB 1.070 9 residues pruned to eliminate duplicates Z: 6 2.149 1.674 0.341 0.652 1.000 1.000 CB 0.372 6 residues pruned to eliminate duplicates Z: 6 6.186 1.571 0.588 0.652 0.800 0.600 C 1.204 Z: 8 3.690 1.672 -0.130 0.529 1.000 0.571 CB 0.931 8 residues pruned to eliminate duplicates Z: 10 7.699 1.737 0.271 0.911 0.889 0.778 CB 0.927 10 residues pruned to eliminate duplicates Z: 18 9.235 1.818 0.419 0.424 0.765 0.412 CB 1.229 18 residues pruned to eliminate duplicates Z: 8 6.281 1.555 0.907 0.445 0.714 0.286 CB 1.186 Z: 14 9.270 1.673 0.536 0.490 0.846 0.615 CA 1.194 14 residues pruned to eliminate duplicates Z: 9 2.858 1.290 0.634 0.265 0.625 0.375 C 1.002 6 1.640 1.214 -0.125 0.483 0.800 0.400 CA 0.877 ? Z: 9 8.022 1.881 0.303 0.459 0.875 0.375 CA 1.379 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.527 1.740 0.581 0.286 0.714 0.429 CB 1.108 8 residues pruned to eliminate duplicates Z: 9 7.554 1.687 0.850 0.530 0.875 0.500 N 0.950 6 residues pruned to eliminate duplicates 6 1.619 1.477 0.208 0.301 0.600 0.400 N 0.844 ? Z: 9 9.526 1.808 0.380 0.837 0.875 0.625 CB 1.154 9 residues pruned to eliminate duplicates Z: 10 7.853 1.781 0.126 0.690 0.889 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 8 12.708 1.993 0.290 0.888 1.000 0.714 CB 1.346 8 residues pruned to eliminate duplicates Z: 9 10.942 1.885 0.536 0.730 0.875 0.375 CB 1.242 9 residues pruned to eliminate duplicates Z: 9 9.243 1.877 0.272 0.728 0.875 0.625 CB 1.275 9 residues pruned to eliminate duplicates Z: 9 13.023 1.807 0.622 0.787 1.000 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 6 5.554 1.780 0.604 0.331 0.800 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 7 4.859 1.809 0.006 0.499 0.833 0.500 CB 1.309 5 residues pruned to eliminate duplicates Z: 7 7.697 1.859 0.405 0.723 0.833 0.500 N 1.180 7 residues pruned to eliminate duplicates Z: 14 16.919 2.021 0.327 0.876 1.000 0.846 CA 1.271 14 residues pruned to eliminate duplicates Z: 17 18.538 1.911 0.657 0.791 0.875 0.750 CB 1.296 16 residues pruned to eliminate duplicates Z: 11 15.675 1.988 0.602 0.858 0.900 0.600 CA 1.274 11 residues pruned to eliminate duplicates Z: 16 16.672 1.909 0.763 0.740 0.800 0.467 CB 1.290 16 residues pruned to eliminate duplicates Z: 16 21.681 1.910 0.654 0.915 1.000 0.533 CB 1.252 17 residues pruned to eliminate duplicates Z: 15 18.514 1.951 0.789 0.840 0.929 0.643 CB 1.139 15 residues pruned to eliminate duplicates Z: 14 23.286 2.006 0.797 0.886 1.000 0.692 CB 1.292 14 residues pruned to eliminate duplicates Z: 16 15.302 1.948 0.586 0.762 0.800 0.600 CB 1.267 16 residues pruned to eliminate duplicates Z: 14 16.909 1.987 0.953 0.779 0.846 0.615 CB 1.116 14 residues pruned to eliminate duplicates Z: 17 17.857 1.914 0.663 0.794 0.938 0.562 CB 1.156 17 residues pruned to eliminate duplicates Z: 17 14.307 1.763 0.750 0.729 0.812 0.500 CB 1.161 17 residues pruned to eliminate duplicates Z: 17 22.446 1.873 0.977 0.857 0.938 0.500 CB 1.192 16 residues pruned to eliminate duplicates Z: 15 20.870 1.967 0.692 0.846 0.929 0.714 CB 1.341 15 residues pruned to eliminate duplicates Z: 11 5.851 1.762 0.391 0.316 0.800 0.300 CA 1.156 11 residues pruned to eliminate duplicates Z: 23 7.836 1.840 0.238 0.290 0.727 0.409 CB 1.278 23 residues pruned to eliminate duplicates Z: 13 6.578 1.653 0.421 0.403 0.750 0.500 CB 1.193 13 residues pruned to eliminate duplicates Z: 10 6.643 1.891 0.554 0.332 0.667 0.222 CA 1.359 10 residues pruned to eliminate duplicates Z: 10 6.665 1.899 0.270 0.342 0.778 0.333 CB 1.406 10 residues pruned to eliminate duplicates Z: 6 2.662 1.542 0.316 0.435 1.000 0.800 CA 0.627 6 residues pruned to eliminate duplicates Z: 14 8.118 1.761 0.367 0.361 0.846 0.615 N 1.284 12 residues pruned to eliminate duplicates Z: 7 3.839 1.693 0.085 0.394 0.833 0.167 CB 1.146 Z: 13 21.176 2.065 0.548 0.882 0.917 0.833 CA 1.510 25 residues pruned to eliminate duplicates Z: 15 22.496 2.084 0.691 0.709 1.000 0.786 CA 1.411 14 residues pruned to eliminate duplicates Z: 16 18.734 1.861 0.548 0.876 1.000 0.800 CB 1.220 16 residues pruned to eliminate duplicates Z: 14 24.494 2.145 0.755 0.719 0.923 0.769 CB 1.604 14 residues pruned to eliminate duplicates Z: 13 19.244 2.040 0.891 0.763 0.917 0.833 CB 1.244 13 residues pruned to eliminate duplicates Z: 17 24.901 1.940 1.083 0.682 0.938 0.500 CB 1.390 17 residues pruned to eliminate duplicates Z: 15 27.425 1.984 1.024 0.783 0.929 0.643 CB 1.532 15 residues pruned to eliminate duplicates Z: 16 13.999 1.958 0.409 0.668 0.867 0.667 CB 1.294 16 residues pruned to eliminate duplicates Z: 15 17.691 1.999 0.656 0.673 0.857 0.714 CB 1.421 15 residues pruned to eliminate duplicates Z: 16 20.916 1.972 0.768 0.729 0.800 0.467 CB 1.576 16 residues pruned to eliminate duplicates Z: 17 22.116 1.960 0.913 0.696 0.938 0.625 CB 1.315 17 residues pruned to eliminate duplicates Z: 20 26.675 1.926 0.669 0.874 1.000 0.789 CB 1.386 20 residues pruned to eliminate duplicates Z: 19 21.859 1.876 0.606 0.898 0.944 0.611 CB 1.296 19 residues pruned to eliminate duplicates Z: 20 24.651 1.839 0.912 0.793 0.947 0.789 CB 1.314 20 residues pruned to eliminate duplicates Z: 6 7.249 1.621 0.694 0.685 1.000 0.600 CA 0.997 6 residues pruned to eliminate duplicates Z: 6 4.044 1.559 0.266 0.704 0.800 0.600 CA 0.952 6 residues pruned to eliminate duplicates Z: 6 7.631 1.733 0.311 0.795 1.000 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 18 30.903 1.936 1.051 0.933 1.000 0.647 CB 1.317 18 residues pruned to eliminate duplicates Z: 14 10.948 1.859 0.405 0.555 0.923 0.615 CB 1.194 12 residues pruned to eliminate duplicates Z: 7 8.930 2.001 0.240 0.466 1.000 0.333 CA 1.521 5 residues pruned to eliminate duplicates Z: 13 13.151 1.905 0.329 0.736 1.000 0.750 CB 1.212 13 residues pruned to eliminate duplicates Z: 11 12.572 1.743 0.470 0.842 1.000 0.800 CA 1.155 11 residues pruned to eliminate duplicates Z: 11 13.938 1.838 0.725 0.784 0.900 0.700 CA 1.203 11 residues pruned to eliminate duplicates Z: 10 18.100 2.012 0.692 0.855 1.000 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 9 17.300 2.009 0.634 0.865 1.000 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 8 13.510 1.902 0.756 0.764 1.000 0.571 CB 1.210 8 residues pruned to eliminate duplicates Z: 16 7.655 1.703 0.650 0.522 0.733 0.533 CB 0.939 16 residues pruned to eliminate duplicates Z: 7 13.502 1.939 0.794 0.837 1.000 0.833 CB 1.186 7 residues pruned to eliminate duplicates Z: 14 8.407 1.738 0.455 0.573 0.769 0.385 CB 1.117 11 residues pruned to eliminate duplicates Z: 11 18.103 1.886 0.622 0.894 1.000 1.000 CA 1.343 13 residues pruned to eliminate duplicates Z: 12 17.580 2.050 0.721 0.850 1.000 1.000 CA 1.113 11 residues pruned to eliminate duplicates Z: 13 17.413 1.923 0.690 0.802 1.000 0.833 CA 1.188 13 residues pruned to eliminate duplicates Z: 13 8.160 1.605 0.673 0.486 0.833 0.500 CA 1.068 13 residues pruned to eliminate duplicates Z: 9 16.024 2.097 0.839 0.712 0.875 0.750 CA 1.385 9 residues pruned to eliminate duplicates Z: 11 12.196 2.051 0.641 0.742 0.900 0.700 CA 1.024 11 residues pruned to eliminate duplicates Z: 12 10.043 1.928 0.719 0.704 0.818 0.545 CA 0.928 12 residues pruned to eliminate duplicates Z: 11 16.727 2.053 0.799 0.703 0.900 0.700 CA 1.322 11 residues pruned to eliminate duplicates Z: 14 13.431 1.855 0.698 0.672 0.846 0.615 CA 1.193 14 residues pruned to eliminate duplicates Z: 14 15.266 1.958 0.752 0.611 0.923 0.615 CA 1.203 14 residues pruned to eliminate duplicates Z: 17 15.465 1.939 0.756 0.572 0.812 0.500 CA 1.304 18 residues pruned to eliminate duplicates Z: 13 15.470 1.808 1.006 0.701 0.833 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 28 12.674 1.844 0.436 0.345 0.778 0.519 CB 1.401 40 residues pruned to eliminate duplicates Z: 13 13.308 1.643 0.514 0.785 1.000 0.667 CB 1.202 12 residues pruned to eliminate duplicates Z: 13 13.186 1.597 0.569 0.660 1.000 0.750 CB 1.309 13 residues pruned to eliminate duplicates Z: 14 12.266 1.764 0.686 0.621 0.923 0.615 CB 1.106 14 residues pruned to eliminate duplicates Z: 13 11.021 1.755 0.217 0.705 0.917 0.667 CB 1.349 13 residues pruned to eliminate duplicates Z: 12 9.199 1.684 0.331 0.735 1.000 0.727 CB 1.002 12 residues pruned to eliminate duplicates Z: 15 9.859 1.623 0.526 0.610 0.857 0.714 CB 1.118 15 residues pruned to eliminate duplicates Z: 17 10.219 1.619 0.473 0.564 0.875 0.750 CB 1.151 17 residues pruned to eliminate duplicates Z: 18 8.314 1.526 0.415 0.556 0.882 0.765 CB 1.003 18 residues pruned to eliminate duplicates Z: 16 8.697 1.729 0.371 0.586 0.867 0.600 CB 1.006 16 residues pruned to eliminate duplicates Z: 6 6.229 1.608 0.406 0.620 1.000 0.400 CA 1.100 6 residues pruned to eliminate duplicates Z: 17 7.546 1.672 0.524 0.338 0.812 0.625 CB 1.087 23 residues pruned to eliminate duplicates Z: 8 6.369 1.800 0.619 0.360 1.000 0.714 CB 0.960 8 residues pruned to eliminate duplicates Z: 7 6.042 1.499 0.716 0.492 0.833 0.667 CB 1.160 7 residues pruned to eliminate duplicates Z: 6 9.870 1.978 0.451 0.483 1.000 0.800 CA 1.565 7 residues pruned to eliminate duplicates Z: 19 25.989 1.984 0.540 0.848 1.000 0.778 CA 1.487 19 residues pruned to eliminate duplicates Z: 11 7.108 1.725 0.479 0.491 0.700 0.500 N 1.270 11 residues pruned to eliminate duplicates Z: 19 25.932 1.974 0.640 0.848 1.000 0.611 CA 1.401 19 residues pruned to eliminate duplicates Z: 10 8.741 1.845 0.360 0.410 1.000 0.556 CA 1.276 10 residues pruned to eliminate duplicates Z: 18 31.198 2.059 0.779 0.926 0.941 0.706 CA 1.540 18 residues pruned to eliminate duplicates Z: 18 31.710 2.059 0.873 0.925 0.941 0.706 CA 1.487 18 residues pruned to eliminate duplicates Z: 19 30.955 2.000 0.937 0.869 0.944 0.611 CA 1.457 19 residues pruned to eliminate duplicates Z: 20 23.914 1.899 0.724 0.799 0.947 0.474 CA 1.362 20 residues pruned to eliminate duplicates Z: 18 24.093 1.969 0.763 0.773 0.882 0.412 N 1.498 18 residues pruned to eliminate duplicates Z: 18 34.019 2.031 0.926 0.892 1.000 0.588 N 1.515 18 residues pruned to eliminate duplicates Z: 20 25.645 1.884 0.997 0.882 0.789 0.368 N 1.432 20 residues pruned to eliminate duplicates Z: 19 30.173 1.920 1.038 0.866 0.944 0.444 N 1.409 19 residues pruned to eliminate duplicates Z: 19 31.598 2.000 1.067 0.894 0.889 0.500 N 1.453 19 residues pruned to eliminate duplicates Z: 19 32.406 2.005 1.106 0.857 0.889 0.389 N 1.500 21 residues pruned to eliminate duplicates Z: 19 32.241 1.993 1.078 0.915 0.889 0.444 N 1.459 19 residues pruned to eliminate duplicates Z: 8 5.730 1.778 0.630 0.448 0.714 0.429 CA 1.104 8 residues pruned to eliminate duplicates Z: 9 6.889 1.470 0.950 0.419 0.875 0.500 N 1.056 9 residues pruned to eliminate duplicates Z: 8 9.291 1.692 0.756 0.509 0.857 0.571 N 1.366 8 residues pruned to eliminate duplicates Z: 9 12.859 2.008 0.227 0.645 1.000 0.875 CA 1.612 9 residues pruned to eliminate duplicates Z: 14 14.433 1.969 0.323 0.647 0.846 0.615 CB 1.582 14 residues pruned to eliminate duplicates Z: 8 11.934 2.018 0.332 0.572 1.000 0.571 CA 1.566 8 residues pruned to eliminate duplicates Z: 11 11.720 1.948 0.307 0.718 0.800 0.500 CB 1.494 11 residues pruned to eliminate duplicates Z: 10 16.795 2.009 0.314 0.778 1.000 0.444 CA 1.660 10 residues pruned to eliminate duplicates Z: 9 22.322 2.057 0.785 0.825 1.000 0.375 CB 1.622 9 residues pruned to eliminate duplicates Z: 11 20.382 1.932 0.513 0.883 1.000 0.900 N 1.594 11 residues pruned to eliminate duplicates Z: 9 22.715 2.045 0.760 0.824 1.000 0.750 CB 1.685 9 residues pruned to eliminate duplicates Z: 12 17.957 1.777 0.613 0.824 1.000 0.727 CB 1.426 12 residues pruned to eliminate duplicates Z: 7 3.151 1.430 0.808 0.130 0.667 0.333 CA 1.184 Z: 6 3.606 1.298 0.275 0.448 1.000 0.400 N 1.027 6 residues pruned to eliminate duplicates Z: 6 3.042 1.396 0.360 0.705 1.000 0.800 CB 0.595 10 residues pruned to eliminate duplicates Z: 6 5.131 1.807 0.575 0.376 0.800 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 23 9.805 1.737 0.325 0.317 0.864 0.409 CB 1.287 14 residues pruned to eliminate duplicates Z: 14 23.033 1.907 0.741 0.829 1.000 0.538 CB 1.448 14 residues pruned to eliminate duplicates Z: 14 15.062 1.922 0.838 0.750 0.615 0.385 CA 1.536 14 residues pruned to eliminate duplicates Z: 14 18.463 1.929 0.603 0.778 0.923 0.615 CA 1.404 14 residues pruned to eliminate duplicates Z: 15 15.057 1.882 0.720 0.664 0.857 0.643 CB 1.246 15 residues pruned to eliminate duplicates Z: 16 20.737 1.912 0.751 0.675 0.933 0.533 CA 1.458 16 residues pruned to eliminate duplicates Z: 14 15.963 1.966 0.547 0.800 0.769 0.385 CA 1.456 14 residues pruned to eliminate duplicates Z: 13 18.289 1.972 0.817 0.753 0.833 0.583 CA 1.411 15 residues pruned to eliminate duplicates Z: 15 27.076 1.985 0.788 0.886 1.000 0.571 CB 1.471 15 residues pruned to eliminate duplicates Z: 15 17.789 1.911 0.767 0.820 0.929 0.429 CB 1.149 15 residues pruned to eliminate duplicates Z: 15 21.801 1.966 0.675 0.786 0.929 0.643 CA 1.482 15 residues pruned to eliminate duplicates Z: 18 26.955 1.918 0.672 0.898 1.000 0.471 CA 1.458 18 residues pruned to eliminate duplicates Z: 19 26.800 1.870 0.756 0.921 1.000 0.611 CB 1.354 19 residues pruned to eliminate duplicates Z: 20 23.687 1.827 0.880 0.860 0.947 0.368 CB 1.228 20 residues pruned to eliminate duplicates Z: 16 17.038 1.893 0.836 0.654 0.867 0.467 CB 1.265 16 residues pruned to eliminate duplicates Z: 7 5.721 1.517 0.945 0.672 0.667 0.667 CB 1.013 6 residues pruned to eliminate duplicates Z: 18 31.165 1.921 0.880 0.916 1.000 0.765 CB 1.478 19 residues pruned to eliminate duplicates Z: 7 2.778 1.430 0.663 0.324 0.833 0.333 CB 0.695 7 residues pruned to eliminate duplicates Z: 21 10.445 1.864 0.327 0.415 0.800 0.550 CB 1.291 24 residues pruned to eliminate duplicates Z: 7 3.798 1.383 0.287 0.484 0.833 0.333 O 1.062 7 residues pruned to eliminate duplicates Z: 19 11.683 1.872 0.322 0.443 0.889 0.500 CB 1.328 19 residues pruned to eliminate duplicates Z: 22 12.255 1.871 0.395 0.375 0.857 0.429 CB 1.366 20 residues pruned to eliminate duplicates Z: 6 6.284 1.667 0.751 0.434 1.000 1.000 N 1.031 6 residues pruned to eliminate duplicates Z: 23 9.809 1.836 0.463 0.370 0.727 0.455 CB 1.230 23 residues pruned to eliminate duplicates Z: 20 10.546 1.863 0.313 0.406 0.895 0.368 CB 1.220 20 residues pruned to eliminate duplicates Z: 22 9.210 1.851 0.222 0.354 0.857 0.333 CB 1.214 22 residues pruned to eliminate duplicates Z: 20 12.445 1.830 0.338 0.421 0.895 0.632 CB 1.416 20 residues pruned to eliminate duplicates Z: 23 10.148 1.826 0.298 0.350 0.818 0.545 CB 1.313 23 residues pruned to eliminate duplicates Z: 18 11.914 1.957 0.353 0.434 0.882 0.529 CB 1.323 18 residues pruned to eliminate duplicates Z: 20 10.792 1.858 0.269 0.402 0.895 0.474 CB 1.300 20 residues pruned to eliminate duplicates Z: 22 12.050 1.881 0.344 0.387 0.857 0.381 CB 1.368 22 residues pruned to eliminate duplicates Z: 23 11.736 1.896 0.282 0.379 0.818 0.455 CB 1.431 23 residues pruned to eliminate duplicates Z: 19 11.436 1.878 0.312 0.456 0.833 0.444 CB 1.374 19 residues pruned to eliminate duplicates Z: 22 10.535 1.855 0.323 0.340 0.810 0.524 CB 1.378 22 residues pruned to eliminate duplicates Z: 9 7.532 1.715 0.424 0.835 0.750 0.750 CB 1.089 9 residues pruned to eliminate duplicates Z: 8 6.213 1.852 0.145 0.801 0.857 0.714 CB 0.993 8 residues pruned to eliminate duplicates Z: 10 10.035 1.699 0.445 0.833 1.000 0.667 CB 1.023 10 residues pruned to eliminate duplicates Z: 7 10.298 1.907 0.302 0.805 1.000 0.667 CB 1.298 7 residues pruned to eliminate duplicates Z: 8 9.054 1.721 0.787 0.709 0.857 0.286 CB 1.073 8 residues pruned to eliminate duplicates Z: 8 12.747 1.786 0.685 0.825 1.000 0.857 CB 1.208 8 residues pruned to eliminate duplicates Z: 9 10.859 1.731 0.735 0.844 0.875 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 11 7.505 1.561 0.444 0.768 0.900 0.600 CB 0.922 11 residues pruned to eliminate duplicates Z: 6 2.435 1.300 0.570 0.402 0.800 0.400 O 0.739 Z: 6 6.738 1.892 0.059 0.556 1.000 0.600 CB 1.423 6 residues pruned to eliminate duplicates Z: 11 6.608 1.878 0.471 0.212 0.800 0.500 N 1.328 11 residues pruned to eliminate duplicates Z: 13 6.171 1.973 0.080 0.209 0.833 0.500 N 1.415 13 residues pruned to eliminate duplicates Z: 15 6.637 1.850 0.151 0.164 0.857 0.500 CB 1.465 15 residues pruned to eliminate duplicates Z: 13 7.113 1.947 0.265 0.249 0.833 0.583 N 1.336 13 residues pruned to eliminate duplicates Z: 9 6.407 1.813 0.270 0.271 0.875 0.625 N 1.458 9 residues pruned to eliminate duplicates Z: 9 8.090 1.687 0.354 0.654 0.875 0.500 N 1.241 8 residues pruned to eliminate duplicates Z: 7 11.407 1.840 0.498 0.820 1.000 0.667 N 1.279 8 residues pruned to eliminate duplicates Z: 8 12.924 1.780 0.531 0.835 1.000 0.857 N 1.342 8 residues pruned to eliminate duplicates Z: 8 13.792 1.746 0.565 0.823 1.000 0.571 N 1.443 8 residues pruned to eliminate duplicates Z: 8 13.981 1.790 0.676 0.765 1.000 0.857 CA 1.393 8 residues pruned to eliminate duplicates Z: 8 11.637 1.797 0.427 0.738 1.000 0.571 CA 1.386 8 residues pruned to eliminate duplicates Z: 26 12.469 1.832 0.399 0.487 0.760 0.560 CA 1.297 18 residues pruned to eliminate duplicates Z: 12 8.022 1.613 0.602 0.535 0.727 0.455 CA 1.244 12 residues pruned to eliminate duplicates Z: 23 14.044 1.893 0.331 0.604 0.909 0.545 CB 1.184 23 residues pruned to eliminate duplicates Z: 13 9.278 1.904 0.048 0.761 0.917 0.750 CB 1.161 13 residues pruned to eliminate duplicates Z: 18 12.954 1.866 0.766 0.548 0.882 0.471 CB 1.031 18 residues pruned to eliminate duplicates Z: 16 9.947 1.934 0.521 0.498 0.733 0.467 CB 1.193 16 residues pruned to eliminate duplicates Z: 25 16.591 1.923 0.563 0.501 0.792 0.708 CB 1.422 28 residues pruned to eliminate duplicates Z: 9 11.217 1.969 0.338 0.764 1.000 0.375 CB 1.191 9 residues pruned to eliminate duplicates Z: 10 11.986 2.101 0.251 0.868 1.000 1.000 CB 1.111 8 residues pruned to eliminate duplicates Z: 11 14.719 1.968 0.526 0.868 1.000 1.000 CB 1.133 10 residues pruned to eliminate duplicates Z: 12 14.035 1.932 0.353 0.818 1.000 0.727 CA 1.229 12 residues pruned to eliminate duplicates Z: 26 20.700 1.906 0.575 0.669 0.920 0.680 CB 1.282 26 residues pruned to eliminate duplicates Z: 16 13.666 1.921 0.540 0.598 0.867 0.733 CB 1.253 16 residues pruned to eliminate duplicates Z: 13 10.055 1.946 0.656 0.505 0.750 0.500 CB 1.195 13 residues pruned to eliminate duplicates Z: 22 11.372 1.851 0.535 0.356 0.762 0.381 CB 1.340 22 residues pruned to eliminate duplicates Z: 20 11.823 1.989 0.203 0.460 0.789 0.474 CB 1.495 20 residues pruned to eliminate duplicates Z: 21 12.942 1.890 0.299 0.434 0.900 0.450 CB 1.402 21 residues pruned to eliminate duplicates Z: 21 15.692 1.992 0.359 0.453 0.900 0.400 CB 1.512 21 residues pruned to eliminate duplicates Z: 21 13.808 2.007 0.372 0.435 0.800 0.450 CB 1.498 21 residues pruned to eliminate duplicates Z: 18 16.355 2.079 0.355 0.434 0.941 0.529 CB 1.601 18 residues pruned to eliminate duplicates Z: 21 14.610 2.010 0.369 0.415 0.900 0.300 CB 1.443 21 residues pruned to eliminate duplicates Z: 21 17.218 1.981 0.497 0.519 0.900 0.600 CB 1.416 21 residues pruned to eliminate duplicates Z: 20 16.787 2.007 0.472 0.433 0.895 0.474 N 1.562 20 residues pruned to eliminate duplicates Z: 20 17.218 1.994 0.424 0.440 0.947 0.474 CB 1.563 21 residues pruned to eliminate duplicates Z: 10 17.909 2.059 0.566 0.872 1.000 0.667 CA 1.350 10 residues pruned to eliminate duplicates Z: 21 15.718 1.995 0.414 0.486 0.900 0.450 CB 1.404 21 residues pruned to eliminate duplicates Z: 21 17.497 1.987 0.513 0.453 0.900 0.650 CA 1.518 21 residues pruned to eliminate duplicates Z: 20 17.081 1.971 0.557 0.473 0.895 0.526 CB 1.467 20 residues pruned to eliminate duplicates Z: 19 11.855 2.014 0.291 0.454 0.778 0.556 CB 1.448 19 residues pruned to eliminate duplicates Z: 21 15.008 1.973 0.547 0.392 0.850 0.400 CB 1.450 21 residues pruned to eliminate duplicates Z: 12 15.423 1.981 0.590 0.738 0.909 0.818 CA 1.311 12 residues pruned to eliminate duplicates Z: 14 16.084 1.905 0.789 0.618 0.846 0.462 CA 1.384 14 residues pruned to eliminate duplicates Z: 19 20.023 2.035 0.471 0.554 0.944 0.611 CA 1.585 20 residues pruned to eliminate duplicates Z: 6 4.791 1.441 0.481 0.647 1.000 1.000 CA 0.875 319 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 10 D: 7 E: 6 F: 6 G: 6 H: 9 I: 9 J: 17 K: 17 L: 19 M: 14 N: 29 O: 14 P: 6 Q: 19 R: 11 S: 8 T: 18 U: 19 V: 10 W: 28 X: 20 CC for partial structure against native data = 24.68 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.420, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.554, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3193 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 622 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 22.182 2.018 0.848 0.798 0.917 0.750 CB 1.443 B: 17 23.451 1.924 0.636 0.903 0.938 0.750 CA 1.416 C: 14 24.505 2.060 0.682 0.893 1.000 0.769 CB 1.408 13 residues pruned to eliminate duplicates D: 10 8.638 1.975 0.399 0.851 0.778 0.333 CB 0.992 E: 19 33.003 2.053 0.756 0.920 1.000 0.611 N 1.519 F: 11 15.530 1.933 0.753 0.773 1.000 0.500 CA 1.138 G: 16 25.213 1.936 0.901 0.881 0.933 0.600 CA 1.372 14 residues pruned to eliminate duplicates H: 11 16.461 2.077 0.629 0.769 0.900 0.600 CA 1.347 12 residues pruned to eliminate duplicates I: 16 22.810 1.940 0.821 0.871 0.933 0.800 CB 1.303 17 residues pruned to eliminate duplicates J: 18 29.789 2.118 0.548 0.889 1.000 0.765 CA 1.587 18 residues pruned to eliminate duplicates K: 15 24.501 2.088 0.444 0.923 1.000 0.857 N 1.526 15 residues pruned to eliminate duplicates L: 10 19.261 2.072 0.622 0.831 1.000 0.667 CA 1.436 11 residues pruned to eliminate duplicates M: 19 33.068 2.031 0.852 0.918 0.944 0.889 CB 1.548 16 residues pruned to eliminate duplicates N: 9 13.360 2.053 0.089 0.890 0.875 0.875 N 1.737 O: 21 10.645 1.764 0.304 0.435 0.850 0.350 CB 1.302 P: 9 13.916 2.071 0.115 0.859 1.000 0.750 N 1.568 9 residues pruned to eliminate duplicates Q: 7 5.759 1.945 -0.022 0.782 0.833 0.667 CA 1.157 6 residues pruned to eliminate duplicates R: 18 28.882 2.020 0.755 0.895 0.941 0.824 CA 1.506 18 residues pruned to eliminate duplicates S: 10 18.977 2.160 0.575 0.897 1.000 0.889 CB 1.332 9 residues pruned to eliminate duplicates T: 17 26.322 2.016 0.614 0.889 0.938 0.688 N 1.553 17 residues pruned to eliminate duplicates U: 9 15.455 2.040 0.344 0.848 1.000 0.625 CB 1.479 9 residues pruned to eliminate duplicates V: 10 14.388 1.975 0.063 0.835 1.000 0.667 N 1.711 10 residues pruned to eliminate duplicates W: 8 7.588 1.777 0.671 0.348 1.000 0.714 CB 1.139 X: 12 23.619 1.981 0.664 0.909 1.000 0.636 CA 1.533 13 residues pruned to eliminate duplicates Y: 8 5.435 1.748 0.479 0.428 0.714 0.714 CA 1.198 8 residues pruned to eliminate duplicates Z: 19 26.143 1.943 0.610 0.925 0.944 0.889 CA 1.463 19 residues pruned to eliminate duplicates Z: 6 6.840 1.724 0.328 0.797 1.000 1.000 CB 1.031 5 residues pruned to eliminate duplicates Z: 10 11.368 1.908 0.394 0.784 0.889 0.778 CA 1.249 Z: 7 4.876 2.081 -0.251 0.381 1.000 0.833 CB 1.450 Z: 12 11.858 1.612 0.524 0.791 1.000 0.636 CB 1.127 Z: 10 12.588 2.026 0.217 0.880 1.000 0.778 CB 1.233 Z: 19 26.077 2.017 0.452 0.918 1.000 0.833 CA 1.480 19 residues pruned to eliminate duplicates Z: 10 17.321 1.980 0.422 0.861 1.000 1.000 CA 1.507 10 residues pruned to eliminate duplicates Z: 21 21.425 1.898 0.537 0.839 0.850 0.750 CA 1.443 21 residues pruned to eliminate duplicates Z: 6 3.074 1.745 0.027 0.669 0.800 0.600 CB 0.820 Z: 16 30.341 1.995 0.924 0.873 1.000 0.800 CA 1.487 16 residues pruned to eliminate duplicates Z: 18 19.450 1.989 0.489 0.821 0.882 0.706 CA 1.367 18 residues pruned to eliminate duplicates Z: 8 6.003 1.805 0.419 0.377 1.000 0.714 CB 1.010 8 residues pruned to eliminate duplicates Z: 21 12.541 1.940 0.387 0.518 0.800 0.500 CB 1.279 9 residues pruned to eliminate duplicates Z: 19 30.349 2.076 0.714 0.910 0.944 0.611 CA 1.509 19 residues pruned to eliminate duplicates Z: 8 6.882 2.053 -0.127 0.842 0.714 0.429 CB 1.514 8 residues pruned to eliminate duplicates Z: 8 7.659 1.780 0.116 0.819 1.000 0.571 CB 1.106 Z: 11 9.892 1.778 0.354 0.394 1.000 0.400 CB 1.453 Z: 12 13.962 1.881 0.552 0.827 1.000 0.636 CA 1.087 12 residues pruned to eliminate duplicates Z: 18 20.418 1.971 0.491 0.894 0.882 0.647 CA 1.370 18 residues pruned to eliminate duplicates Z: 14 25.520 2.078 0.829 0.900 0.923 0.846 CB 1.441 14 residues pruned to eliminate duplicates Z: 15 16.541 1.932 0.638 0.826 0.786 0.357 CB 1.342 15 residues pruned to eliminate duplicates Z: 8 6.741 1.843 -0.183 0.679 1.000 0.714 CA 1.435 Z: 8 8.609 1.965 0.145 0.714 1.000 0.714 CA 1.191 8 residues pruned to eliminate duplicates Z: 7 2.270 1.280 0.335 0.376 0.667 0.500 O 0.929 Z: 10 8.412 1.790 0.297 0.421 1.000 0.556 CA 1.311 10 residues pruned to eliminate duplicates Z: 10 6.065 1.714 0.125 0.633 1.000 0.778 CB 0.925 Z: 17 24.031 1.942 0.604 0.878 1.000 0.688 CB 1.399 16 residues pruned to eliminate duplicates Z: 13 23.174 1.981 0.880 0.863 0.917 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 6 9.288 2.036 -0.028 0.867 1.000 0.800 N 1.536 Z: 13 17.478 2.103 0.412 0.878 0.917 0.833 CA 1.345 13 residues pruned to eliminate duplicates Z: 17 24.851 1.952 0.602 0.901 1.000 0.750 CB 1.418 17 residues pruned to eliminate duplicates Z: 12 12.765 1.629 0.383 0.827 1.000 0.818 CB 1.288 12 residues pruned to eliminate duplicates Z: 13 17.086 2.036 0.284 0.902 1.000 0.750 CA 1.346 13 residues pruned to eliminate duplicates Z: 8 11.074 1.967 0.080 0.784 1.000 0.857 CA 1.535 8 residues pruned to eliminate duplicates Z: 6 5.142 1.555 0.928 0.537 0.800 0.200 CA 0.924 6 residues pruned to eliminate duplicates Z: 15 15.198 1.975 0.429 0.862 0.857 0.643 CB 1.233 Z: 10 7.128 1.870 0.327 0.399 0.778 0.444 N 1.370 10 residues pruned to eliminate duplicates Z: 8 7.908 1.910 -0.005 0.764 1.000 0.714 CB 1.243 8 residues pruned to eliminate duplicates Z: 15 31.563 2.056 1.009 0.901 1.000 0.643 CB 1.458 17 residues pruned to eliminate duplicates Z: 12 24.651 1.931 1.105 0.863 0.909 0.545 CA 1.476 12 residues pruned to eliminate duplicates Z: 6 5.673 2.006 0.107 0.503 0.800 0.600 CB 1.424 Z: 16 14.136 1.924 0.571 0.848 0.800 0.533 CB 1.120 16 residues pruned to eliminate duplicates Z: 13 11.917 1.979 0.720 0.808 0.750 0.417 CB 1.030 13 residues pruned to eliminate duplicates Z: 15 31.038 2.088 0.903 0.905 1.000 0.643 N 1.486 15 residues pruned to eliminate duplicates Z: 19 11.582 1.827 0.349 0.435 0.944 0.611 CB 1.255 20 residues pruned to eliminate duplicates Z: 12 12.697 1.763 0.397 0.787 0.909 0.636 CB 1.329 10 residues pruned to eliminate duplicates Z: 8 4.567 1.738 -0.046 0.875 0.857 0.571 CB 0.883 8 residues pruned to eliminate duplicates Z: 19 29.158 1.936 0.861 0.915 1.000 1.000 CB 1.348 17 residues pruned to eliminate duplicates Z: 6 8.071 1.729 0.263 0.854 1.000 0.600 CB 1.220 Z: 6 6.238 1.826 0.019 0.671 1.000 0.800 CB 1.280 6 residues pruned to eliminate duplicates Z: 18 17.335 1.873 0.414 0.828 0.882 0.824 CB 1.354 18 residues pruned to eliminate duplicates Z: 7 9.041 1.749 0.238 0.886 1.000 0.833 CA 1.229 Z: 11 18.115 1.955 0.735 0.848 1.000 0.900 CA 1.253 11 residues pruned to eliminate duplicates Z: 23 7.141 1.636 0.254 0.247 0.818 0.364 CB 1.214 10 residues pruned to eliminate duplicates Z: 17 12.461 1.846 0.590 0.637 0.875 0.500 CB 1.067 17 residues pruned to eliminate duplicates Z: 9 15.100 2.017 0.282 0.848 1.000 0.750 CB 1.532 9 residues pruned to eliminate duplicates Z: 7 2.553 1.421 0.314 0.382 0.833 0.500 CB 0.759 Z: 7 6.318 1.423 0.659 0.831 1.000 0.833 CB 0.821 5 residues pruned to eliminate duplicates Z: 9 14.776 1.969 0.416 0.860 0.875 0.625 N 1.575 9 residues pruned to eliminate duplicates Z: 15 15.518 1.959 0.496 0.801 1.000 0.643 CB 1.088 14 residues pruned to eliminate duplicates Z: 11 12.195 1.732 0.372 0.761 1.000 0.600 CA 1.287 11 residues pruned to eliminate duplicates Z: 21 29.681 1.894 1.135 0.848 0.850 0.500 N 1.432 21 residues pruned to eliminate duplicates Z: 9 4.212 1.556 0.020 0.495 0.875 0.625 CB 1.077 Z: 6 5.687 1.770 0.020 0.676 0.800 0.800 N 1.498 6 residues pruned to eliminate duplicates 7 1.246 1.522 0.245 0.386 0.667 0.667 CB 0.455 ? Z: 7 5.781 1.744 0.585 0.869 1.000 0.667 CB 0.624 6 residues pruned to eliminate duplicates Z: 6 5.182 1.824 -0.121 0.798 1.000 0.800 CA 1.113 6 residues pruned to eliminate duplicates Z: 11 12.361 1.617 0.457 0.851 0.900 0.600 CA 1.365 11 residues pruned to eliminate duplicates Z: 15 12.315 1.934 0.100 0.893 1.000 0.929 CB 1.110 15 residues pruned to eliminate duplicates Z: 19 27.714 1.982 1.095 0.895 0.778 0.444 CB 1.450 19 residues pruned to eliminate duplicates Z: 16 27.293 1.936 0.897 0.878 1.000 0.667 CB 1.392 16 residues pruned to eliminate duplicates Z: 7 4.017 1.595 0.766 0.494 0.667 0.500 CB 0.879 Z: 8 4.472 1.437 0.473 0.564 1.000 0.571 N 0.750 Z: 6 3.959 1.688 0.048 0.658 1.000 0.600 CB 0.864 Z: 21 29.705 1.877 0.911 0.860 0.950 0.400 N 1.433 21 residues pruned to eliminate duplicates Z: 9 11.236 1.657 0.721 0.814 1.000 0.750 CA 1.060 8 residues pruned to eliminate duplicates Z: 8 9.309 1.970 0.415 0.474 0.857 0.714 CB 1.512 8 residues pruned to eliminate duplicates Z: 8 2.181 1.495 -0.037 0.212 0.714 0.429 N 1.126 Z: 7 7.641 1.740 0.048 0.874 1.000 1.000 CA 1.245 7 residues pruned to eliminate duplicates Z: 10 5.484 1.723 0.310 0.282 0.889 0.444 N 1.165 7 residues pruned to eliminate duplicates Z: 8 5.820 1.816 0.124 0.542 0.714 0.714 CA 1.448 8 residues pruned to eliminate duplicates Z: 12 12.800 1.788 0.457 0.856 1.000 0.727 CA 1.093 12 residues pruned to eliminate duplicates Z: 8 8.206 1.910 0.031 0.863 0.857 0.714 N 1.349 6 residues pruned to eliminate duplicates Z: 11 10.607 2.083 0.139 0.823 1.000 0.800 CA 1.069 11 residues pruned to eliminate duplicates Z: 13 34.295 2.099 1.000 0.914 1.000 0.833 CA 1.667 13 residues pruned to eliminate duplicates Z: 12 11.290 1.962 0.059 0.836 1.000 0.727 CB 1.226 11 residues pruned to eliminate duplicates Z: 13 12.805 1.621 0.369 0.814 1.000 0.583 CA 1.268 12 residues pruned to eliminate duplicates Z: 12 5.782 1.787 0.505 0.327 0.636 0.364 N 1.233 12 residues pruned to eliminate duplicates Z: 11 10.945 1.646 0.358 0.839 0.900 0.800 O 1.286 11 residues pruned to eliminate duplicates Z: 9 3.153 1.486 0.666 0.460 0.750 0.500 CB 0.625 Z: 9 14.699 2.031 0.447 0.839 0.875 0.500 CB 1.510 9 residues pruned to eliminate duplicates Z: 7 3.796 1.606 0.129 0.460 1.000 0.333 CB 0.891 7 residues pruned to eliminate duplicates Z: 12 18.855 2.078 0.561 0.894 0.909 0.727 CB 1.383 12 residues pruned to eliminate duplicates Z: 7 3.856 1.650 0.280 0.630 0.833 0.667 CB 0.792 Z: 11 11.714 1.873 0.315 0.837 0.900 0.800 CB 1.250 11 residues pruned to eliminate duplicates Z: 11 12.538 1.872 0.448 0.770 0.800 0.500 CA 1.439 11 residues pruned to eliminate duplicates Z: 17 19.016 1.803 0.747 0.818 0.875 0.562 CB 1.309 15 residues pruned to eliminate duplicates Z: 10 18.968 1.925 0.913 0.786 1.000 0.556 CA 1.335 11 residues pruned to eliminate duplicates Z: 6 5.196 1.913 -0.086 0.883 0.800 0.800 CB 1.200 6 residues pruned to eliminate duplicates Z: 19 25.676 1.885 0.729 0.915 0.944 0.500 CB 1.390 20 residues pruned to eliminate duplicates Z: 6 3.484 1.389 0.131 0.707 1.000 0.800 CB 0.822 Z: 9 4.637 1.674 -0.087 0.495 0.875 0.500 CB 1.232 Z: 11 14.141 1.614 0.724 0.784 0.900 0.700 CB 1.391 12 residues pruned to eliminate duplicates Z: 6 6.710 1.549 0.363 0.727 1.000 0.400 CB 1.159 Z: 19 11.058 1.804 0.286 0.397 0.944 0.444 CB 1.327 19 residues pruned to eliminate duplicates Z: 15 18.775 1.946 0.498 0.884 1.000 0.643 CB 1.244 15 residues pruned to eliminate duplicates Z: 7 5.563 1.904 0.121 0.599 0.833 0.667 CB 1.162 7 residues pruned to eliminate duplicates Z: 20 11.301 1.845 0.273 0.395 0.895 0.421 CB 1.379 20 residues pruned to eliminate duplicates Z: 7 4.583 1.859 -0.175 0.401 1.000 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 8 4.055 1.444 0.669 0.228 0.857 0.571 CB 1.019 Z: 8 3.645 1.630 0.012 0.750 0.714 0.286 CB 0.935 8 residues pruned to eliminate duplicates Z: 7 8.681 1.920 0.090 0.790 1.000 0.833 CA 1.313 7 residues pruned to eliminate duplicates Z: 7 4.217 2.003 -0.055 0.568 0.667 0.667 CB 1.277 7 residues pruned to eliminate duplicates Z: 10 4.756 1.789 0.385 0.732 0.778 0.667 CB 0.668 10 residues pruned to eliminate duplicates Z: 8 11.955 1.848 0.412 0.872 0.857 0.857 CB 1.472 8 residues pruned to eliminate duplicates Z: 12 12.729 1.899 0.330 0.802 1.000 0.727 CA 1.168 12 residues pruned to eliminate duplicates Z: 17 24.594 1.963 0.725 0.904 0.875 0.625 CB 1.478 17 residues pruned to eliminate duplicates Z: 8 5.078 1.729 0.756 0.525 0.857 0.143 CB 0.720 8 residues pruned to eliminate duplicates Z: 8 9.647 1.848 0.586 0.501 0.857 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 6 2.841 1.520 0.141 0.537 1.000 0.800 CB 0.706 Z: 8 3.089 1.701 0.263 0.429 0.714 0.429 CA 0.819 5 residues pruned to eliminate duplicates Z: 8 12.116 1.968 0.177 0.895 1.000 1.000 CB 1.418 8 residues pruned to eliminate duplicates Z: 19 25.081 1.965 0.634 0.819 0.944 0.833 CA 1.478 18 residues pruned to eliminate duplicates Z: 12 10.985 1.831 0.237 0.810 0.909 0.727 CA 1.227 12 residues pruned to eliminate duplicates Z: 8 3.837 1.505 0.200 0.439 0.857 0.429 N 0.998 Z: 6 4.445 1.977 0.009 0.563 1.000 0.800 CA 0.937 6 residues pruned to eliminate duplicates Z: 10 2.802 1.646 0.108 0.391 0.667 0.444 CB 0.862 Z: 11 8.621 1.738 0.455 0.818 1.000 0.700 CA 0.818 11 residues pruned to eliminate duplicates Z: 8 4.784 1.614 0.524 0.336 0.714 0.571 N 1.230 5 residues pruned to eliminate duplicates Z: 7 4.477 1.429 0.481 0.558 0.833 0.500 CB 0.980 Z: 15 17.043 1.831 0.429 0.908 1.000 0.929 CB 1.236 15 residues pruned to eliminate duplicates Z: 12 15.703 1.825 0.932 0.830 1.000 0.636 CA 1.010 12 residues pruned to eliminate duplicates Z: 6 5.277 1.526 0.368 0.728 0.800 0.800 O 1.150 6 residues pruned to eliminate duplicates Z: 6 10.162 1.919 0.408 0.805 1.000 0.800 CB 1.289 11 residues pruned to eliminate duplicates Z: 7 3.250 1.538 -0.029 0.419 0.833 0.667 CB 1.160 8 residues pruned to eliminate duplicates Z: 6 2.057 1.675 0.607 0.877 1.000 0.600 CB 0.248 Z: 10 6.313 1.751 0.033 0.501 0.889 0.222 CB 1.308 Z: 8 3.165 1.512 0.406 0.276 0.714 0.429 CB 1.014 Z: 6 7.284 2.002 -0.007 0.880 1.000 0.800 CB 1.187 6 residues pruned to eliminate duplicates Z: 13 5.703 1.728 0.281 0.302 0.833 0.500 CB 1.113 13 residues pruned to eliminate duplicates Z: 6 3.680 1.697 1.085 0.233 0.600 0.400 CB 1.058 Z: 22 16.911 1.736 0.482 0.801 0.952 0.667 CA 1.158 21 residues pruned to eliminate duplicates Z: 6 2.640 1.437 -0.166 0.477 1.000 0.400 CA 1.008 Z: 6 2.034 1.447 0.007 0.438 1.000 0.800 CB 0.665 Z: 16 4.298 1.479 0.522 0.190 0.667 0.267 N 1.071 Z: 12 18.132 2.049 0.401 0.872 1.000 0.636 CB 1.388 12 residues pruned to eliminate duplicates Z: 6 3.310 1.653 0.141 0.510 0.800 0.800 CA 0.971 Z: 8 9.643 1.933 0.067 0.872 1.000 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 6 3.597 1.455 0.529 0.817 0.800 0.400 CB 0.686 6 residues pruned to eliminate duplicates Z: 7 6.406 1.798 0.397 0.596 0.833 0.333 CB 1.140 Z: 6 3.794 1.468 0.829 0.484 0.800 0.600 N 0.803 Z: 6 4.079 1.692 0.510 0.422 0.600 0.400 N 1.290 Z: 6 2.159 1.444 -0.087 0.525 0.800 0.600 CB 0.894 Z: 12 4.749 1.584 0.443 0.424 0.727 0.455 CB 0.933 Z: 7 3.104 1.309 0.539 0.245 0.833 0.667 CB 1.012 Z: 11 20.091 2.071 0.634 0.806 1.000 0.700 CA 1.437 11 residues pruned to eliminate duplicates 6 1.170 1.167 0.246 0.314 0.800 0.600 O 0.553 ? Z: 6 2.015 1.478 0.297 0.840 1.000 0.800 CB 0.351 Z: 14 16.343 1.868 0.539 0.777 0.923 0.615 CB 1.337 14 residues pruned to eliminate duplicates Z: 8 3.987 1.527 0.283 0.456 0.714 0.429 CB 1.126 7 residues pruned to eliminate duplicates Z: 16 11.062 1.901 0.246 0.813 0.933 0.733 CB 0.984 16 residues pruned to eliminate duplicates Z: 14 5.072 1.563 0.539 0.409 0.769 0.385 CB 0.836 Z: 20 21.096 1.853 0.806 0.891 0.895 0.316 CB 1.162 20 residues pruned to eliminate duplicates Z: 7 6.720 1.469 0.333 0.798 1.000 0.500 C 1.079 Z: 13 15.475 1.904 0.606 0.712 0.833 0.417 CB 1.446 13 residues pruned to eliminate duplicates Z: 11 13.730 1.874 0.557 0.776 0.900 0.700 CA 1.296 11 residues pruned to eliminate duplicates Z: 6 3.727 1.309 0.908 0.440 0.800 0.400 CB 0.887 Z: 9 13.445 2.002 0.432 0.848 1.000 1.000 CA 1.229 9 residues pruned to eliminate duplicates Z: 10 17.518 2.036 0.795 0.841 0.889 0.778 CA 1.340 10 residues pruned to eliminate duplicates Z: 9 22.157 2.189 0.811 0.861 1.000 0.875 CA 1.451 10 residues pruned to eliminate duplicates Z: 10 10.407 2.007 0.531 0.446 0.778 0.444 CB 1.534 12 residues pruned to eliminate duplicates Z: 7 4.065 1.513 0.244 0.710 0.833 0.667 CB 0.875 Z: 11 5.780 1.548 0.444 0.575 0.800 0.700 N 0.951 9 residues pruned to eliminate duplicates Z: 7 3.756 1.684 0.545 0.679 1.000 0.500 CB 0.500 7 residues pruned to eliminate duplicates Z: 6 6.198 1.441 0.458 0.856 0.800 0.800 CB 1.216 Z: 8 5.927 1.783 1.081 0.387 0.857 0.714 CA 0.794 6 residues pruned to eliminate duplicates Z: 10 6.344 1.561 0.567 0.396 0.889 0.444 CB 1.086 8 residues pruned to eliminate duplicates Z: 7 2.554 1.537 0.475 0.863 0.833 0.667 CB 0.405 7 residues pruned to eliminate duplicates Z: 8 4.282 1.602 0.463 0.283 0.714 0.571 N 1.234 4 residues pruned to eliminate duplicates Z: 20 12.466 1.839 0.296 0.484 1.000 0.632 CB 1.219 20 residues pruned to eliminate duplicates Z: 6 4.292 1.696 0.240 0.785 1.000 1.000 CB 0.710 Z: 10 5.511 1.691 0.164 0.405 1.000 0.667 CB 1.031 10 residues pruned to eliminate duplicates Z: 19 34.277 2.046 0.909 0.917 0.944 0.500 N 1.545 20 residues pruned to eliminate duplicates Z: 11 4.897 1.539 0.289 0.407 0.900 0.600 CB 0.957 Z: 7 3.583 1.472 0.046 0.352 1.000 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 8 13.217 1.815 0.852 0.830 0.857 0.857 N 1.304 8 residues pruned to eliminate duplicates Z: 10 6.189 1.805 0.283 0.483 0.889 0.556 CB 1.020 10 residues pruned to eliminate duplicates Z: 10 6.729 1.593 0.157 0.438 1.000 0.444 CB 1.297 Z: 9 4.352 1.630 0.168 0.314 0.750 0.500 CB 1.324 Z: 18 11.616 1.875 0.290 0.453 0.941 0.529 CB 1.299 18 residues pruned to eliminate duplicates Z: 9 4.058 1.382 0.513 0.334 0.875 0.250 CB 0.940 Z: 20 24.491 1.849 0.760 0.927 1.000 0.632 CB 1.209 20 residues pruned to eliminate duplicates Z: 6 3.275 1.790 0.576 0.202 0.600 0.400 N 1.233 12 residues pruned to eliminate duplicates Z: 10 2.691 1.427 0.413 0.167 0.556 0.444 C 1.201 Z: 9 8.500 1.876 0.431 0.427 0.875 0.500 CB 1.380 9 residues pruned to eliminate duplicates Z: 6 2.302 1.078 -0.085 0.823 1.000 0.400 C 0.789 Z: 9 6.072 1.647 0.541 0.614 0.750 0.375 CB 1.012 9 residues pruned to eliminate duplicates Z: 8 3.854 1.531 0.185 0.704 0.857 0.857 CB 0.778 5 residues pruned to eliminate duplicates Z: 7 3.631 1.461 0.405 0.471 0.667 0.500 CB 1.115 Z: 6 3.559 1.581 0.320 0.286 0.800 0.400 CB 1.212 7 1.283 1.510 0.314 0.236 0.667 0.333 CB 0.538 ? Z: 15 5.995 1.595 0.239 0.441 0.786 0.643 CB 1.096 9 residues pruned to eliminate duplicates Z: 9 7.627 1.513 0.427 0.729 1.000 0.750 CA 1.017 9 residues pruned to eliminate duplicates 9 1.788 1.390 0.909 0.216 0.500 0.500 CB 0.665 ? Z: 17 8.441 1.718 0.187 0.422 0.812 0.562 CB 1.381 17 residues pruned to eliminate duplicates Z: 6 3.052 1.353 0.235 0.572 1.000 0.800 CB 0.762 Z: 11 20.815 1.950 0.995 0.848 0.800 0.800 CA 1.569 11 residues pruned to eliminate duplicates Z: 8 4.201 1.725 -0.053 0.421 0.857 0.286 CB 1.231 8 residues pruned to eliminate duplicates Z: 9 2.730 1.389 0.323 0.194 0.750 0.375 CB 1.009 Z: 9 10.964 1.765 0.126 0.778 1.000 0.625 CB 1.527 8 residues pruned to eliminate duplicates Z: 21 25.713 1.872 1.000 0.820 0.800 0.450 CB 1.455 21 residues pruned to eliminate duplicates Z: 6 3.133 1.484 0.469 0.622 0.800 0.800 CB 0.716 6 residues pruned to eliminate duplicates 7 0.973 1.155 0.633 0.339 1.000 0.500 CB 0.251 ? Z: 7 8.712 1.630 0.724 0.754 0.833 0.667 N 1.212 Z: 11 3.375 1.436 0.053 0.484 0.800 0.300 CB 0.897 Z: 10 7.115 1.624 0.920 0.430 0.778 0.556 CB 1.052 Z: 6 4.596 1.748 0.211 0.839 1.000 0.600 N 0.725 6 residues pruned to eliminate duplicates Z: 10 5.036 1.467 0.494 0.301 1.000 0.444 CB 0.956 Z: 9 2.359 1.399 0.190 0.331 0.875 0.500 CB 0.689 Z: 9 2.571 1.626 0.059 0.166 0.750 0.500 CA 1.056 Z: 12 8.653 1.818 0.285 0.478 0.909 0.545 CB 1.257 12 residues pruned to eliminate duplicates Z: 18 10.567 1.758 0.240 0.472 0.941 0.529 CB 1.284 18 residues pruned to eliminate duplicates Z: 16 24.663 1.961 1.034 0.804 0.933 0.467 CB 1.311 16 residues pruned to eliminate duplicates 6 1.535 1.346 0.584 0.245 0.800 0.600 N 0.540 ? Z: 6 2.746 1.524 0.468 0.451 0.800 0.600 CB 0.721 Z: 8 2.173 1.427 0.438 0.109 1.000 0.286 CB 0.657 Using tripeptides from previous cycle as seeds Z: 10 5.544 1.718 0.025 0.478 1.000 0.556 CB 1.073 Z: 6 3.358 1.564 0.480 0.360 0.800 0.400 CA 0.943 6 residues pruned to eliminate duplicates Z: 10 7.960 1.833 0.082 0.606 1.000 0.444 CB 1.209 18 residues pruned to eliminate duplicates Z: 6 6.087 1.535 0.501 0.535 1.000 0.400 N 1.141 6 residues pruned to eliminate duplicates Z: 10 8.174 1.683 0.195 0.600 1.000 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 6 2.863 1.120 0.747 0.438 0.800 0.400 CA 0.872 Z: 6 6.190 1.390 0.667 0.679 1.000 0.400 O 1.014 Z: 7 11.875 2.034 0.477 0.867 1.000 0.833 CB 1.180 7 residues pruned to eliminate duplicates Z: 10 9.509 1.703 0.585 0.882 0.889 0.556 CB 0.955 10 residues pruned to eliminate duplicates Z: 8 12.133 2.017 0.218 0.870 1.000 0.571 N 1.362 8 residues pruned to eliminate duplicates Z: 8 9.655 1.950 0.132 0.885 1.000 0.571 N 1.194 8 residues pruned to eliminate duplicates Z: 9 11.901 1.932 0.388 0.776 1.000 0.500 N 1.229 9 residues pruned to eliminate duplicates Z: 10 10.117 1.781 0.586 0.697 0.889 0.556 CB 1.122 10 residues pruned to eliminate duplicates Z: 11 7.553 1.682 0.610 0.715 0.900 0.400 CB 0.806 11 residues pruned to eliminate duplicates Z: 8 4.026 1.696 0.210 0.627 0.857 0.286 CA 0.768 8 residues pruned to eliminate duplicates Z: 16 19.844 1.966 0.623 0.869 0.933 0.733 CB 1.257 16 residues pruned to eliminate duplicates Z: 16 16.680 1.926 0.405 0.864 1.000 0.800 CB 1.167 17 residues pruned to eliminate duplicates Z: 14 17.918 1.976 0.503 0.847 1.000 0.538 CB 1.243 14 residues pruned to eliminate duplicates Z: 14 18.311 2.023 0.588 0.871 0.923 0.769 CB 1.250 14 residues pruned to eliminate duplicates Z: 15 15.961 2.029 0.479 0.854 0.929 0.643 CB 1.130 15 residues pruned to eliminate duplicates Z: 15 19.116 2.048 0.585 0.882 0.929 0.643 CB 1.227 15 residues pruned to eliminate duplicates Z: 14 15.361 2.015 0.495 0.819 0.923 0.615 CB 1.162 14 residues pruned to eliminate duplicates Z: 13 18.406 2.058 0.628 0.873 1.000 0.667 CB 1.155 12 residues pruned to eliminate duplicates Z: 15 17.861 1.946 0.744 0.878 0.929 0.429 CB 1.100 15 residues pruned to eliminate duplicates Z: 14 16.406 2.011 0.735 0.826 0.846 0.538 CB 1.163 14 residues pruned to eliminate duplicates Z: 12 17.418 2.061 0.840 0.904 0.909 0.727 CB 1.085 13 residues pruned to eliminate duplicates Z: 15 13.334 1.972 0.474 0.805 0.786 0.643 CB 1.195 14 residues pruned to eliminate duplicates Z: 14 16.791 1.995 0.670 0.819 0.923 0.615 CB 1.148 14 residues pruned to eliminate duplicates Z: 15 19.488 1.992 0.738 0.890 0.929 0.571 CB 1.166 15 residues pruned to eliminate duplicates Z: 11 7.959 1.824 0.482 0.321 0.900 0.400 CA 1.260 11 residues pruned to eliminate duplicates Z: 12 7.727 1.866 0.547 0.271 0.727 0.364 N 1.439 12 residues pruned to eliminate duplicates Z: 22 8.893 1.797 0.253 0.252 0.905 0.333 CB 1.266 28 residues pruned to eliminate duplicates Z: 7 3.145 1.696 0.219 0.445 0.667 0.500 CA 0.986 7 residues pruned to eliminate duplicates Z: 9 8.898 2.031 0.294 0.459 0.875 0.500 CA 1.426 16 residues pruned to eliminate duplicates Z: 14 23.354 2.049 0.380 0.909 1.000 0.923 CB 1.626 14 residues pruned to eliminate duplicates Z: 12 21.197 2.189 0.433 0.884 0.909 0.727 CA 1.620 12 residues pruned to eliminate duplicates Z: 16 12.271 1.884 0.289 0.593 0.867 0.533 CB 1.377 11 residues pruned to eliminate duplicates Z: 18 24.613 1.990 0.412 0.940 1.000 1.000 CA 1.476 18 residues pruned to eliminate duplicates Z: 15 22.238 2.115 0.597 0.720 1.000 0.786 CA 1.442 15 residues pruned to eliminate duplicates Z: 17 17.459 1.993 0.615 0.618 0.812 0.625 CA 1.493 20 residues pruned to eliminate duplicates Z: 12 31.303 2.110 1.053 0.849 1.000 0.545 CB 1.615 15 residues pruned to eliminate duplicates Z: 14 28.411 2.104 1.069 0.852 0.923 0.538 CB 1.451 14 residues pruned to eliminate duplicates Z: 21 16.489 1.808 0.834 0.545 0.850 0.400 CB 1.252 21 residues pruned to eliminate duplicates Z: 13 22.915 2.071 0.942 0.911 0.833 0.500 CB 1.399 13 residues pruned to eliminate duplicates Z: 19 28.545 1.975 1.048 0.886 0.889 0.500 CB 1.351 18 residues pruned to eliminate duplicates Z: 18 29.049 2.025 1.041 0.892 0.882 0.588 CB 1.388 18 residues pruned to eliminate duplicates Z: 12 8.719 1.638 0.735 0.516 0.909 0.545 CB 1.002 10 residues pruned to eliminate duplicates Z: 18 36.335 2.010 1.172 0.928 1.000 0.824 CB 1.413 19 residues pruned to eliminate duplicates Z: 6 8.364 1.662 0.253 0.798 1.000 1.000 N 1.385 6 residues pruned to eliminate duplicates Z: 15 24.583 2.018 0.914 0.656 1.000 0.500 CB 1.471 15 residues pruned to eliminate duplicates Z: 11 7.763 1.792 0.107 0.599 1.000 0.700 CA 1.126 9 residues pruned to eliminate duplicates Z: 11 15.974 1.976 0.559 0.778 1.000 0.700 CA 1.283 12 residues pruned to eliminate duplicates Z: 13 13.995 1.874 0.284 0.714 1.000 0.917 CB 1.382 12 residues pruned to eliminate duplicates Z: 11 12.276 1.830 0.293 0.885 1.000 0.900 CA 1.184 11 residues pruned to eliminate duplicates Z: 11 13.621 1.935 0.603 0.643 1.000 0.500 CA 1.215 11 residues pruned to eliminate duplicates Z: 13 13.008 1.908 0.708 0.630 0.833 0.500 CA 1.224 13 residues pruned to eliminate duplicates Z: 10 20.438 2.067 0.835 0.721 1.000 0.556 CA 1.470 12 residues pruned to eliminate duplicates Z: 12 17.216 1.831 0.636 0.851 1.000 0.909 CA 1.283 11 residues pruned to eliminate duplicates Z: 7 15.686 1.952 0.915 0.873 1.000 1.000 CA 1.248 7 residues pruned to eliminate duplicates Z: 12 12.556 1.855 0.712 0.669 0.909 0.455 CA 1.122 12 residues pruned to eliminate duplicates Z: 6 2.054 1.489 0.195 0.315 0.600 0.600 CB 1.055 6 residues pruned to eliminate duplicates Z: 7 14.085 1.690 1.034 0.878 1.000 0.833 CA 1.214 7 residues pruned to eliminate duplicates Z: 13 11.150 1.904 0.358 0.659 0.917 0.583 CB 1.172 12 residues pruned to eliminate duplicates Z: 12 18.164 1.978 0.713 0.836 0.909 0.909 CA 1.331 13 residues pruned to eliminate duplicates Z: 11 14.936 2.096 0.205 0.838 1.000 0.900 CB 1.398 11 residues pruned to eliminate duplicates Z: 10 17.702 2.119 0.512 0.851 0.889 0.889 CA 1.534 10 residues pruned to eliminate duplicates Z: 14 13.564 1.926 0.725 0.689 0.846 0.462 CA 1.126 14 residues pruned to eliminate duplicates Z: 13 10.970 1.982 0.554 0.729 0.833 0.583 CA 1.004 13 residues pruned to eliminate duplicates Z: 12 16.217 2.075 0.747 0.789 0.909 0.636 CA 1.151 12 residues pruned to eliminate duplicates Z: 11 19.652 2.118 0.722 0.824 1.000 0.700 CA 1.287 11 residues pruned to eliminate duplicates Z: 15 13.573 1.922 0.447 0.591 0.857 0.571 CB 1.395 15 residues pruned to eliminate duplicates Z: 17 13.130 1.980 0.487 0.511 0.750 0.375 CB 1.470 17 residues pruned to eliminate duplicates Z: 17 16.826 1.988 0.680 0.526 0.875 0.562 CB 1.403 17 residues pruned to eliminate duplicates Z: 15 13.523 2.042 0.485 0.551 0.786 0.500 CB 1.444 36 residues pruned to eliminate duplicates Z: 17 13.391 1.999 0.477 0.471 0.812 0.500 CB 1.437 17 residues pruned to eliminate duplicates Z: 15 5.899 1.797 0.252 0.344 0.714 0.500 CA 1.162 15 residues pruned to eliminate duplicates Z: 13 6.188 1.791 0.333 0.272 0.833 0.333 CB 1.163 Z: 6 2.988 1.584 0.476 0.113 0.800 0.600 N 1.166 Z: 6 4.274 1.995 0.177 0.446 0.800 0.800 CB 1.076 12 residues pruned to eliminate duplicates Z: 9 4.594 1.819 0.348 0.200 0.750 0.625 CB 1.263 6 residues pruned to eliminate duplicates Z: 6 4.762 1.859 0.183 0.404 1.000 0.600 CA 1.071 6 residues pruned to eliminate duplicates Z: 11 5.108 1.663 0.436 0.226 0.900 0.400 CB 1.035 10 residues pruned to eliminate duplicates Z: 14 14.633 1.722 0.435 0.715 1.000 0.538 CB 1.352 21 residues pruned to eliminate duplicates Z: 13 14.087 1.574 0.627 0.726 1.000 0.917 CB 1.295 14 residues pruned to eliminate duplicates Z: 12 13.010 1.701 0.417 0.805 0.909 0.727 CB 1.372 11 residues pruned to eliminate duplicates Z: 12 12.754 1.656 0.532 0.763 0.909 0.545 CB 1.320 12 residues pruned to eliminate duplicates Z: 15 10.448 1.660 0.600 0.522 0.929 0.429 CB 1.108 15 residues pruned to eliminate duplicates Z: 13 11.878 1.755 0.467 0.704 0.917 0.750 CB 1.207 12 residues pruned to eliminate duplicates Z: 12 14.907 1.668 0.413 0.845 1.000 0.818 CB 1.417 12 residues pruned to eliminate duplicates Z: 11 14.435 1.618 0.591 0.819 1.000 0.600 CB 1.344 11 residues pruned to eliminate duplicates Z: 10 13.796 1.754 0.624 0.664 1.000 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 12 8.497 1.635 0.709 0.519 0.727 0.727 CB 1.238 12 residues pruned to eliminate duplicates Z: 13 8.057 1.599 0.476 0.619 0.833 0.583 CB 1.056 13 residues pruned to eliminate duplicates Z: 11 8.447 1.701 0.280 0.672 0.800 0.500 CB 1.309 11 residues pruned to eliminate duplicates Z: 8 7.566 1.765 0.664 0.338 1.000 0.857 CB 1.162 9 residues pruned to eliminate duplicates Z: 16 21.636 1.872 0.760 0.833 0.933 0.533 CB 1.363 16 residues pruned to eliminate duplicates Z: 21 25.819 1.965 0.634 0.782 0.950 0.550 N 1.476 21 residues pruned to eliminate duplicates Z: 17 17.915 1.927 0.695 0.617 0.938 0.688 CA 1.309 17 residues pruned to eliminate duplicates Z: 19 36.173 2.057 0.910 0.853 1.000 0.444 CB 1.604 19 residues pruned to eliminate duplicates Z: 21 29.883 1.907 0.851 0.852 0.950 0.550 CA 1.474 21 residues pruned to eliminate duplicates Z: 20 29.315 1.945 0.936 0.805 1.000 0.474 CB 1.369 20 residues pruned to eliminate duplicates Z: 18 40.882 2.120 1.003 0.925 1.000 0.588 N 1.638 18 residues pruned to eliminate duplicates Z: 20 28.992 2.007 0.865 0.783 0.895 0.421 CB 1.548 20 residues pruned to eliminate duplicates Z: 19 33.381 2.025 0.996 0.900 0.944 0.278 N 1.472 19 residues pruned to eliminate duplicates Z: 17 20.623 2.006 0.742 0.618 0.875 0.438 N 1.509 17 residues pruned to eliminate duplicates Z: 19 36.497 2.077 1.045 0.865 0.944 0.389 N 1.572 20 residues pruned to eliminate duplicates Z: 20 29.104 1.928 1.103 0.846 0.895 0.421 N 1.367 21 residues pruned to eliminate duplicates Z: 19 35.698 2.077 0.987 0.919 0.944 0.556 N 1.522 18 residues pruned to eliminate duplicates Z: 18 37.216 2.023 1.162 0.920 0.941 0.353 N 1.544 18 residues pruned to eliminate duplicates Z: 22 33.236 1.969 0.973 0.759 1.000 0.333 N 1.482 22 residues pruned to eliminate duplicates Z: 20 35.427 1.986 1.053 0.903 1.000 0.474 N 1.420 20 residues pruned to eliminate duplicates Z: 20 33.355 1.985 1.031 0.875 0.947 0.421 N 1.457 20 residues pruned to eliminate duplicates Z: 12 17.551 1.849 0.491 0.789 1.000 0.636 CB 1.490 13 residues pruned to eliminate duplicates Z: 10 18.294 2.077 0.226 0.883 1.000 0.778 N 1.731 10 residues pruned to eliminate duplicates Z: 11 14.462 1.911 0.229 0.753 1.000 0.400 CB 1.555 11 residues pruned to eliminate duplicates Z: 10 20.844 2.096 0.443 0.792 1.000 0.556 CA 1.778 11 residues pruned to eliminate duplicates Z: 9 16.243 2.105 0.207 0.886 1.000 0.750 N 1.631 9 residues pruned to eliminate duplicates Z: 11 13.593 1.913 0.598 0.691 0.800 0.400 CB 1.475 11 residues pruned to eliminate duplicates Z: 12 11.937 1.938 0.318 0.660 0.818 0.636 CB 1.484 12 residues pruned to eliminate duplicates Z: 11 14.954 1.952 0.388 0.773 0.900 0.700 CA 1.523 11 residues pruned to eliminate duplicates Z: 15 12.068 1.866 0.411 0.620 0.786 0.357 CB 1.393 15 residues pruned to eliminate duplicates Z: 8 4.792 1.563 0.375 0.322 1.000 0.429 N 1.025 3 residues pruned to eliminate duplicates Z: 6 2.338 1.433 0.374 0.518 0.800 0.600 N 0.652 6 residues pruned to eliminate duplicates Z: 17 7.600 1.735 0.283 0.463 0.875 0.500 CB 1.014 23 residues pruned to eliminate duplicates Z: 8 2.454 1.563 0.058 0.302 0.857 0.429 CB 0.816 8 residues pruned to eliminate duplicates Z: 15 9.189 1.852 0.384 0.399 0.929 0.286 CB 1.148 15 residues pruned to eliminate duplicates Z: 15 22.244 1.998 0.738 0.874 1.000 0.786 CB 1.246 15 residues pruned to eliminate duplicates Z: 18 17.806 1.911 0.718 0.722 0.882 0.588 CB 1.220 18 residues pruned to eliminate duplicates Z: 15 14.784 1.977 0.640 0.700 0.857 0.500 CB 1.184 15 residues pruned to eliminate duplicates Z: 14 18.895 2.013 0.662 0.779 1.000 0.846 CB 1.224 14 residues pruned to eliminate duplicates Z: 16 19.375 1.910 0.628 0.736 0.933 0.533 CB 1.394 16 residues pruned to eliminate duplicates Z: 17 21.014 1.939 0.674 0.682 0.938 0.625 CB 1.461 17 residues pruned to eliminate duplicates Z: 17 16.673 1.887 0.608 0.652 0.875 0.438 CB 1.363 17 residues pruned to eliminate duplicates Z: 18 20.296 1.913 0.814 0.689 0.882 0.412 CB 1.352 18 residues pruned to eliminate duplicates Z: 19 32.854 1.980 0.770 0.921 1.000 0.667 CB 1.556 21 residues pruned to eliminate duplicates Z: 21 27.046 1.834 0.837 0.842 1.000 0.550 CB 1.338 21 residues pruned to eliminate duplicates Z: 21 24.022 1.905 0.792 0.821 0.900 0.600 CB 1.323 21 residues pruned to eliminate duplicates Z: 20 26.749 1.944 0.771 0.877 0.947 0.895 CB 1.367 20 residues pruned to eliminate duplicates Z: 20 26.746 1.889 0.836 0.911 1.000 0.579 CB 1.254 20 residues pruned to eliminate duplicates Z: 18 15.559 1.858 0.472 0.631 0.882 0.706 CB 1.383 18 residues pruned to eliminate duplicates Z: 17 14.515 1.898 0.716 0.690 0.812 0.312 CB 1.153 17 residues pruned to eliminate duplicates Z: 7 5.571 1.423 0.511 0.579 0.833 0.667 O 1.177 7 residues pruned to eliminate duplicates Z: 27 11.617 1.801 0.368 0.323 0.808 0.423 CB 1.392 24 residues pruned to eliminate duplicates Z: 6 3.200 1.399 0.360 0.367 0.800 0.600 CA 1.084 6 residues pruned to eliminate duplicates Z: 19 11.266 1.848 0.303 0.418 0.889 0.500 CB 1.351 19 residues pruned to eliminate duplicates Z: 19 12.225 1.906 0.311 0.459 0.944 0.556 CB 1.274 19 residues pruned to eliminate duplicates Z: 27 13.016 1.757 0.430 0.384 0.885 0.462 CB 1.299 26 residues pruned to eliminate duplicates Z: 6 8.327 1.768 0.872 0.348 1.000 0.800 N 1.327 6 residues pruned to eliminate duplicates Z: 19 12.843 1.881 0.382 0.443 0.944 0.389 CB 1.308 19 residues pruned to eliminate duplicates Z: 9 9.953 1.662 0.218 0.809 1.000 0.750 CB 1.328 15 residues pruned to eliminate duplicates Z: 9 9.353 1.691 0.238 0.843 1.000 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 6 4.141 1.855 -0.251 0.687 0.800 0.600 CB 1.403 6 residues pruned to eliminate duplicates Z: 6 5.643 1.895 0.317 0.754 0.800 0.200 CB 1.008 6 residues pruned to eliminate duplicates Z: 8 4.925 1.799 0.194 0.674 0.714 0.571 CB 1.034 8 residues pruned to eliminate duplicates Z: 7 9.373 1.743 0.558 0.827 0.833 0.500 CB 1.273 7 residues pruned to eliminate duplicates Z: 6 9.712 1.653 0.758 0.886 1.000 1.000 CB 1.078 6 residues pruned to eliminate duplicates Z: 9 12.430 1.611 0.597 0.833 1.000 0.625 CB 1.281 8 residues pruned to eliminate duplicates Z: 8 12.054 1.681 0.650 0.818 1.000 0.857 N 1.246 8 residues pruned to eliminate duplicates Z: 7 8.147 1.819 0.312 0.795 0.833 0.667 N 1.291 7 residues pruned to eliminate duplicates Z: 10 7.397 1.655 0.275 0.547 0.889 0.333 N 1.256 10 residues pruned to eliminate duplicates Z: 18 12.463 1.735 0.408 0.490 0.941 0.647 CB 1.328 15 residues pruned to eliminate duplicates Z: 7 10.260 1.782 0.335 0.826 1.000 0.833 N 1.328 9 residues pruned to eliminate duplicates Z: 11 9.902 1.655 0.397 0.666 1.000 0.800 N 1.162 11 residues pruned to eliminate duplicates Z: 10 10.492 1.773 0.270 0.642 1.000 1.000 CA 1.360 10 residues pruned to eliminate duplicates Z: 14 3.861 1.602 0.242 0.340 0.769 0.462 CB 0.833 10 residues pruned to eliminate duplicates Z: 8 2.440 1.308 1.104 0.371 0.714 0.429 CB 0.539 8 residues pruned to eliminate duplicates Z: 27 17.232 1.869 0.453 0.630 0.885 0.615 CB 1.245 38 residues pruned to eliminate duplicates Z: 14 12.428 1.917 0.454 0.691 0.846 0.769 CB 1.227 13 residues pruned to eliminate duplicates Z: 11 7.313 1.714 0.323 0.613 0.900 0.500 CB 1.018 11 residues pruned to eliminate duplicates Z: 10 6.826 2.004 0.159 0.757 0.667 0.333 CB 1.170 10 residues pruned to eliminate duplicates Z: 18 6.983 1.729 0.269 0.402 0.765 0.412 CB 1.120 18 residues pruned to eliminate duplicates Z: 28 12.803 1.791 0.449 0.500 0.815 0.519 CB 1.165 28 residues pruned to eliminate duplicates Z: 16 10.634 1.867 0.527 0.539 0.733 0.533 CB 1.264 16 residues pruned to eliminate duplicates Z: 25 11.544 1.740 0.481 0.495 0.792 0.542 CB 1.161 21 residues pruned to eliminate duplicates Z: 12 15.578 1.979 0.398 0.835 1.000 0.727 CA 1.271 16 residues pruned to eliminate duplicates Z: 11 17.941 2.027 0.619 0.852 1.000 0.800 CB 1.279 11 residues pruned to eliminate duplicates Z: 10 18.355 2.001 0.637 0.839 1.000 0.889 CB 1.395 10 residues pruned to eliminate duplicates Z: 20 16.319 1.869 0.611 0.624 0.895 0.684 CB 1.237 20 residues pruned to eliminate duplicates Z: 29 12.996 1.729 0.719 0.484 0.857 0.321 CB 0.980 29 residues pruned to eliminate duplicates Z: 19 13.344 2.071 0.387 0.417 0.778 0.444 CB 1.534 21 residues pruned to eliminate duplicates Z: 6 3.110 1.582 -0.128 0.280 1.000 0.600 CB 1.293 5 residues pruned to eliminate duplicates Z: 6 2.865 1.578 0.428 0.262 0.800 0.600 CA 0.933 6 residues pruned to eliminate duplicates Z: 19 15.528 2.023 0.367 0.496 0.889 0.556 CB 1.495 19 residues pruned to eliminate duplicates Z: 19 17.637 2.041 0.448 0.479 0.889 0.500 CB 1.616 20 residues pruned to eliminate duplicates Z: 13 13.473 2.032 0.490 0.653 0.833 0.583 CA 1.337 13 residues pruned to eliminate duplicates Z: 20 15.193 2.023 0.447 0.415 0.842 0.526 CB 1.544 20 residues pruned to eliminate duplicates Z: 13 9.417 2.071 0.207 0.470 0.750 0.667 CA 1.495 13 residues pruned to eliminate duplicates Z: 14 14.117 2.121 0.310 0.556 0.846 0.538 CA 1.577 14 residues pruned to eliminate duplicates Z: 18 17.171 2.077 0.509 0.470 0.882 0.412 CB 1.552 18 residues pruned to eliminate duplicates Z: 15 14.918 2.029 0.420 0.554 0.929 0.500 CA 1.415 14 residues pruned to eliminate duplicates Z: 9 13.700 1.848 0.842 0.746 1.000 0.500 CA 1.143 9 residues pruned to eliminate duplicates Z: 11 15.422 1.928 0.692 0.825 0.900 0.700 CA 1.254 11 residues pruned to eliminate duplicates Z: 22 17.592 1.943 0.651 0.389 0.905 0.476 CA 1.489 21 residues pruned to eliminate duplicates Z: 7 16.808 1.839 1.327 0.860 1.000 0.667 CA 1.179 8 residues pruned to eliminate duplicates Z: 13 19.226 1.749 0.944 0.895 1.000 0.750 CA 1.170 13 residues pruned to eliminate duplicates 312 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 7 D: 10 E: 10 F: 6 G: 6 H: 8 I: 16 J: 19 K: 11 L: 7 M: 11 N: 15 O: 7 P: 19 Q: 11 R: 21 S: 19 T: 17 U: 10 V: 28 W: 20 X: 18 CC for partial structure against native data = 24.11 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.434, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.499, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.562, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3227 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 633 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 25.103 2.019 0.522 0.941 0.944 0.833 CA 1.415 B: 12 17.222 1.811 0.883 0.830 1.000 0.909 CB 1.145 C: 19 30.133 2.038 0.685 0.914 1.000 0.833 CB 1.462 19 residues pruned to eliminate duplicates D: 19 24.444 2.067 0.487 0.882 0.944 0.778 CA 1.436 E: 19 26.327 2.065 0.485 0.914 0.944 0.889 CA 1.515 19 residues pruned to eliminate duplicates F: 13 29.806 2.082 0.880 0.862 1.000 0.667 CA 1.613 13 residues pruned to eliminate duplicates G: 21 20.033 1.904 0.540 0.812 0.900 0.650 CA 1.294 21 residues pruned to eliminate duplicates H: 10 19.139 2.150 0.570 0.856 1.000 0.778 CB 1.394 I: 15 24.704 2.013 0.814 0.816 0.929 0.643 CB 1.480 15 residues pruned to eliminate duplicates J: 14 25.139 2.006 0.928 0.859 0.923 0.538 CB 1.437 14 residues pruned to eliminate duplicates K: 13 5.594 1.840 0.245 0.264 0.750 0.500 N 1.230 L: 19 32.829 2.081 0.795 0.900 0.944 0.389 CA 1.567 19 residues pruned to eliminate duplicates M: 19 30.029 2.129 0.549 0.904 0.944 0.778 CA 1.619 19 residues pruned to eliminate duplicates N: 8 9.088 1.844 0.311 0.869 1.000 0.857 CB 1.038 8 residues pruned to eliminate duplicates O: 10 18.139 2.047 0.814 0.860 0.889 0.889 CA 1.347 P: 7 15.620 2.174 0.321 0.821 1.000 0.500 N 1.681 7 residues pruned to eliminate duplicates Q: 19 23.924 2.020 0.390 0.920 1.000 0.889 CA 1.415 19 residues pruned to eliminate duplicates R: 19 32.157 2.090 0.724 0.850 0.944 0.556 N 1.650 20 residues pruned to eliminate duplicates S: 14 24.927 1.960 0.770 0.885 0.923 0.846 CB 1.559 14 residues pruned to eliminate duplicates T: 12 14.310 1.965 0.331 0.826 1.000 0.909 CB 1.245 12 residues pruned to eliminate duplicates U: 13 7.573 1.564 0.476 0.382 0.917 0.500 N 1.171 V: 13 17.830 1.922 0.479 0.891 1.000 0.833 CB 1.302 W: 15 32.174 2.073 1.036 0.888 1.000 0.643 CA 1.468 15 residues pruned to eliminate duplicates X: 14 10.388 2.042 -0.073 0.851 1.000 0.769 CB 1.127 Y: 19 9.479 1.823 0.301 0.407 0.944 0.500 CB 1.101 Z: 10 12.566 1.789 0.862 0.685 0.778 0.444 CB 1.364 10 residues pruned to eliminate duplicates Z: 9 12.755 1.978 0.158 0.909 1.000 0.875 N 1.398 Z: 15 23.471 2.039 0.634 0.887 1.000 0.786 CB 1.357 13 residues pruned to eliminate duplicates Z: 9 13.982 1.967 0.439 0.844 1.000 0.625 N 1.300 9 residues pruned to eliminate duplicates Z: 8 11.673 2.042 0.012 0.859 1.000 0.714 CA 1.572 7 residues pruned to eliminate duplicates Z: 14 22.854 2.010 0.708 0.869 0.846 0.769 CA 1.593 14 residues pruned to eliminate duplicates Z: 18 24.476 1.898 0.853 0.846 0.941 0.765 CA 1.332 18 residues pruned to eliminate duplicates Z: 7 6.698 1.879 0.329 0.398 0.833 0.833 CA 1.464 Z: 15 17.190 2.075 0.438 0.849 0.857 0.714 CB 1.331 15 residues pruned to eliminate duplicates Z: 7 13.711 1.827 0.536 0.809 1.000 0.667 N 1.523 7 residues pruned to eliminate duplicates Z: 10 17.372 2.068 0.461 0.885 1.000 0.667 CB 1.384 10 residues pruned to eliminate duplicates Z: 19 24.804 1.956 0.619 0.876 1.000 0.722 CB 1.342 13 residues pruned to eliminate duplicates Z: 12 12.034 1.785 0.538 0.810 0.909 0.636 CA 1.110 Z: 6 5.528 1.580 0.571 0.551 0.800 0.600 N 1.185 Z: 19 24.625 1.969 0.489 0.881 0.944 0.722 CA 1.517 18 residues pruned to eliminate duplicates Z: 17 9.932 1.833 0.359 0.404 0.938 0.562 CB 1.177 17 residues pruned to eliminate duplicates Z: 9 5.068 1.704 0.089 0.298 0.875 0.750 O 1.384 Z: 19 30.734 2.032 0.742 0.908 1.000 0.778 CB 1.453 19 residues pruned to eliminate duplicates Z: 7 6.312 1.971 0.024 0.698 0.667 0.500 O 1.598 7 residues pruned to eliminate duplicates Z: 7 10.413 1.731 0.499 0.830 1.000 0.833 N 1.232 Z: 19 29.856 2.038 0.853 0.892 0.889 0.500 CA 1.506 19 residues pruned to eliminate duplicates Z: 7 3.460 1.606 0.546 0.481 0.833 0.667 CB 0.696 7 residues pruned to eliminate duplicates Z: 10 6.085 1.805 0.113 0.546 0.889 0.778 CB 1.085 Z: 9 15.647 2.139 0.291 0.833 1.000 0.750 CB 1.502 9 residues pruned to eliminate duplicates Z: 7 9.291 2.062 0.271 0.431 1.000 0.333 N 1.554 11 residues pruned to eliminate duplicates Z: 6 7.671 1.843 0.090 0.889 1.000 1.000 CA 1.229 6 residues pruned to eliminate duplicates Z: 10 11.452 1.995 0.380 0.824 0.889 0.667 CB 1.178 10 residues pruned to eliminate duplicates Z: 14 21.329 2.107 0.463 0.921 1.000 0.923 CB 1.351 14 residues pruned to eliminate duplicates Z: 12 11.130 1.945 0.134 0.787 1.000 0.727 CB 1.182 12 residues pruned to eliminate duplicates Z: 13 25.886 2.202 0.671 0.907 1.000 0.833 CA 1.443 13 residues pruned to eliminate duplicates Z: 18 20.865 1.928 0.600 0.848 0.941 0.824 CB 1.294 18 residues pruned to eliminate duplicates Z: 7 4.816 1.962 0.069 0.875 0.833 0.833 CB 0.818 Z: 6 7.421 1.687 0.568 0.779 0.800 0.800 CB 1.225 6 residues pruned to eliminate duplicates Z: 10 13.244 1.908 0.730 0.794 0.778 0.667 CA 1.329 10 residues pruned to eliminate duplicates Z: 19 22.658 2.045 0.353 0.901 0.944 0.833 CA 1.458 19 residues pruned to eliminate duplicates Z: 19 26.478 1.959 0.890 0.905 0.889 0.500 CB 1.350 19 residues pruned to eliminate duplicates Z: 9 6.425 1.659 0.785 0.731 0.875 0.750 CB 0.712 9 residues pruned to eliminate duplicates Z: 11 5.436 1.791 0.374 0.210 0.900 0.400 N 1.093 10 residues pruned to eliminate duplicates Z: 7 3.801 1.917 0.333 0.352 0.667 0.167 CB 1.069 Z: 17 16.679 2.028 0.421 0.588 0.875 0.500 CB 1.520 19 residues pruned to eliminate duplicates Z: 10 5.449 1.498 0.758 0.430 0.667 0.667 N 1.112 Z: 18 24.663 2.006 0.665 0.882 0.941 0.412 CB 1.376 18 residues pruned to eliminate duplicates Z: 7 14.186 1.840 0.717 0.860 1.000 0.667 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 3.711 1.428 0.698 0.636 0.600 0.400 CB 1.005 Z: 9 10.673 1.699 0.600 0.760 1.000 0.625 CB 1.102 Z: 18 25.395 2.008 0.635 0.850 0.941 0.706 CB 1.476 19 residues pruned to eliminate duplicates Z: 13 8.921 1.780 0.061 0.647 1.000 0.833 CB 1.189 14 residues pruned to eliminate duplicates Z: 14 16.109 2.060 0.616 0.864 0.769 0.692 CB 1.279 14 residues pruned to eliminate duplicates Z: 11 14.353 1.754 0.391 0.832 1.000 0.700 N 1.396 11 residues pruned to eliminate duplicates Z: 20 22.548 1.923 0.513 0.896 0.947 0.789 CB 1.345 20 residues pruned to eliminate duplicates Z: 7 7.196 1.647 0.175 0.870 1.000 0.667 N 1.108 7 residues pruned to eliminate duplicates Z: 8 2.297 1.634 0.363 0.524 0.714 0.714 CB 0.533 Z: 11 16.419 1.711 0.624 0.828 1.000 0.600 CA 1.407 Z: 9 11.763 1.957 0.198 0.870 0.875 0.375 N 1.480 9 residues pruned to eliminate duplicates Z: 9 4.483 1.680 0.313 0.336 0.875 0.750 CB 0.983 8 residues pruned to eliminate duplicates Z: 16 15.078 2.038 0.566 0.561 0.867 0.467 CB 1.327 16 residues pruned to eliminate duplicates Z: 8 6.294 2.023 0.180 0.297 1.000 0.571 N 1.251 8 residues pruned to eliminate duplicates Z: 9 15.024 1.989 0.367 0.902 1.000 0.750 N 1.393 10 residues pruned to eliminate duplicates 6 1.898 1.559 -0.075 0.485 0.600 0.400 N 0.996 ? Z: 8 9.320 1.778 0.332 0.763 1.000 0.714 CB 1.178 8 residues pruned to eliminate duplicates Z: 6 7.943 1.760 0.430 0.826 0.800 0.800 CA 1.330 6 residues pruned to eliminate duplicates Z: 8 4.413 1.752 -0.219 0.713 1.000 0.857 CB 1.005 8 residues pruned to eliminate duplicates Z: 10 14.464 1.889 0.854 0.813 0.778 0.556 CB 1.348 9 residues pruned to eliminate duplicates Z: 9 5.603 1.459 0.434 0.673 1.000 0.500 CB 0.807 Z: 8 7.066 1.740 0.174 0.518 0.857 0.714 O 1.499 Z: 14 12.098 2.056 0.061 0.812 0.846 0.769 CB 1.386 14 residues pruned to eliminate duplicates Z: 7 14.381 2.025 0.465 0.865 1.000 1.000 N 1.450 7 residues pruned to eliminate duplicates Z: 12 11.661 1.876 0.235 0.866 1.000 0.636 CB 1.111 12 residues pruned to eliminate duplicates Z: 15 16.634 2.087 0.230 0.867 1.000 0.786 CB 1.268 15 residues pruned to eliminate duplicates Z: 17 20.186 1.909 0.583 0.836 0.875 0.688 CB 1.429 17 residues pruned to eliminate duplicates Z: 18 26.957 2.069 0.809 0.896 0.824 0.471 N 1.520 18 residues pruned to eliminate duplicates Z: 7 5.398 1.709 0.156 0.701 0.833 0.667 CA 1.114 7 residues pruned to eliminate duplicates Z: 8 10.738 1.768 0.535 0.755 0.857 0.714 CB 1.389 8 residues pruned to eliminate duplicates Z: 8 11.370 1.741 0.877 0.750 0.857 0.571 CB 1.228 7 residues pruned to eliminate duplicates Z: 19 33.699 2.034 0.914 0.931 1.000 0.667 CB 1.426 20 residues pruned to eliminate duplicates Z: 10 12.720 1.794 0.345 0.830 0.889 0.667 O 1.487 10 residues pruned to eliminate duplicates Z: 9 16.423 1.790 0.566 0.884 1.000 1.000 CA 1.497 10 residues pruned to eliminate duplicates Z: 7 13.783 1.953 0.710 0.777 1.000 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 12 14.234 1.873 0.681 0.852 0.909 0.818 CA 1.109 12 residues pruned to eliminate duplicates Z: 13 11.549 1.692 0.845 0.744 0.917 0.667 CA 0.937 13 residues pruned to eliminate duplicates Z: 10 15.874 1.827 0.650 0.869 0.889 0.778 N 1.443 10 residues pruned to eliminate duplicates Z: 13 11.427 1.684 0.299 0.847 1.000 1.000 CA 1.119 12 residues pruned to eliminate duplicates Z: 11 7.374 1.644 0.259 0.368 1.000 0.500 N 1.299 11 residues pruned to eliminate duplicates Z: 10 10.636 1.714 0.478 0.871 1.000 0.889 CB 1.021 7 residues pruned to eliminate duplicates Z: 15 10.174 1.910 0.372 0.584 0.786 0.429 CB 1.219 15 residues pruned to eliminate duplicates Z: 7 8.831 1.628 0.147 0.847 1.000 0.667 CA 1.433 Z: 11 5.882 1.682 -0.056 0.747 0.900 0.800 CB 1.044 11 residues pruned to eliminate duplicates Z: 11 13.103 1.897 0.407 0.854 0.900 0.800 CA 1.274 11 residues pruned to eliminate duplicates Z: 7 4.792 1.657 0.129 0.423 0.833 0.333 N 1.359 Z: 8 5.161 1.930 -0.023 0.517 1.000 0.857 CB 1.017 8 residues pruned to eliminate duplicates Z: 7 4.178 1.709 0.063 0.426 1.000 0.667 CB 1.015 Z: 10 13.770 1.929 0.595 0.804 0.889 0.889 CB 1.287 10 residues pruned to eliminate duplicates Z: 7 10.078 1.709 0.529 0.851 1.000 0.667 N 1.166 14 residues pruned to eliminate duplicates Z: 18 17.325 1.861 0.467 0.782 0.882 0.647 CB 1.360 18 residues pruned to eliminate duplicates Z: 10 13.425 1.797 0.505 0.789 0.889 0.778 CA 1.444 8 residues pruned to eliminate duplicates Z: 10 3.061 1.526 0.089 0.381 0.889 0.333 CB 0.784 Z: 6 3.813 1.653 0.505 0.339 0.800 0.400 CB 1.022 Z: 6 5.112 1.770 0.204 0.673 1.000 0.800 CB 0.914 Z: 11 16.133 1.990 0.542 0.868 0.900 0.900 CB 1.350 11 residues pruned to eliminate duplicates Z: 10 13.160 1.961 0.229 0.863 1.000 0.778 CA 1.335 10 residues pruned to eliminate duplicates 8 1.811 1.356 0.302 0.317 0.571 0.286 N 0.829 ? Z: 6 3.971 1.605 -0.012 0.653 0.800 0.800 CB 1.214 6 residues pruned to eliminate duplicates Z: 9 12.710 1.707 0.763 0.772 1.000 0.875 N 1.174 9 residues pruned to eliminate duplicates Z: 7 8.684 1.863 0.427 0.491 1.000 0.833 CA 1.346 8 residues pruned to eliminate duplicates Z: 6 4.960 1.513 0.322 0.607 0.800 0.400 C 1.252 Z: 8 6.747 1.769 0.060 0.663 0.857 0.857 CB 1.364 8 residues pruned to eliminate duplicates Z: 6 6.978 1.632 0.411 0.656 1.000 0.800 CB 1.172 Z: 12 6.075 1.708 0.580 0.286 0.727 0.364 CB 1.188 12 residues pruned to eliminate duplicates Z: 14 9.445 1.596 0.497 0.836 0.846 0.615 CA 0.969 14 residues pruned to eliminate duplicates Z: 13 6.737 1.791 0.111 0.393 0.833 0.500 CB 1.313 13 residues pruned to eliminate duplicates Z: 8 12.169 1.944 0.650 0.894 1.000 0.429 N 1.029 8 residues pruned to eliminate duplicates Z: 9 11.296 1.942 0.387 0.794 0.875 0.500 N 1.310 9 residues pruned to eliminate duplicates Z: 9 12.466 1.812 0.482 0.789 1.000 0.750 CA 1.273 9 residues pruned to eliminate duplicates Z: 9 9.512 1.951 0.625 0.752 0.875 0.750 CA 0.968 9 residues pruned to eliminate duplicates Z: 20 22.533 1.844 0.836 0.875 0.947 0.526 CB 1.172 20 residues pruned to eliminate duplicates Z: 6 9.416 1.809 0.621 0.820 1.000 0.800 CA 1.088 6 residues pruned to eliminate duplicates Z: 7 4.822 1.451 0.541 0.667 1.000 0.833 CA 0.754 6 residues pruned to eliminate duplicates Z: 8 3.328 1.585 0.128 0.425 0.714 0.429 CB 1.064 Z: 8 16.538 1.997 0.593 0.797 1.000 0.714 CA 1.515 Z: 16 5.741 1.594 0.381 0.314 0.800 0.333 CB 1.034 Z: 6 5.577 1.930 0.408 0.649 0.800 0.600 CB 0.999 Z: 14 9.834 1.749 0.512 0.402 1.000 0.769 CB 1.144 12 residues pruned to eliminate duplicates Z: 21 9.127 1.798 0.386 0.416 0.850 0.550 CB 1.051 21 residues pruned to eliminate duplicates Z: 12 8.502 1.677 0.657 0.640 0.818 0.455 CB 0.990 12 residues pruned to eliminate duplicates Z: 7 8.675 1.599 0.514 0.676 1.000 0.500 N 1.245 7 residues pruned to eliminate duplicates Z: 20 32.602 1.977 1.005 0.897 1.000 0.737 CA 1.351 20 residues pruned to eliminate duplicates Z: 10 7.755 1.746 0.369 0.519 0.778 0.667 CA 1.365 10 residues pruned to eliminate duplicates Z: 9 3.504 1.502 0.106 0.329 1.000 0.625 CB 0.899 Z: 6 2.204 1.395 0.446 0.348 0.800 0.400 CB 0.720 Z: 11 8.654 1.728 0.389 0.494 0.900 0.600 CA 1.275 11 residues pruned to eliminate duplicates Z: 7 4.413 1.663 0.241 0.451 0.833 0.667 CA 1.103 Z: 8 3.463 1.625 0.229 0.317 0.714 0.714 N 1.123 8 residues pruned to eliminate duplicates Z: 9 3.716 1.459 0.336 0.216 0.875 0.500 CB 1.077 Z: 13 19.847 2.125 0.526 0.761 0.917 0.667 CB 1.528 13 residues pruned to eliminate duplicates Z: 13 17.853 2.065 0.485 0.858 1.000 0.667 CA 1.237 21 residues pruned to eliminate duplicates Z: 7 3.034 1.476 0.430 0.219 0.667 0.167 CB 1.225 Z: 10 6.933 1.810 0.238 0.405 0.778 0.667 N 1.465 10 residues pruned to eliminate duplicates Z: 6 4.456 1.541 0.641 0.660 0.800 0.400 CB 0.849 Z: 11 4.476 1.741 0.357 0.415 0.800 0.400 CB 0.819 11 residues pruned to eliminate duplicates Z: 7 8.879 1.703 0.644 0.793 0.833 0.500 N 1.202 7 residues pruned to eliminate duplicates Z: 11 2.369 1.200 0.848 0.271 0.700 0.300 CB 0.626 Z: 7 9.633 1.938 0.002 0.834 1.000 1.000 CA 1.519 7 residues pruned to eliminate duplicates Z: 12 20.644 1.995 0.678 0.811 0.909 0.545 CB 1.560 12 residues pruned to eliminate duplicates Z: 20 10.013 1.790 0.359 0.352 0.842 0.421 CB 1.315 20 residues pruned to eliminate duplicates Z: 12 13.106 1.949 0.245 0.753 1.000 0.545 CB 1.300 12 residues pruned to eliminate duplicates Z: 10 15.496 2.026 0.431 0.840 1.000 0.667 CA 1.329 12 residues pruned to eliminate duplicates Z: 6 2.689 1.739 -0.069 0.465 1.000 0.600 CB 0.770 6 residues pruned to eliminate duplicates Z: 17 33.480 2.038 0.982 0.911 1.000 0.750 CA 1.468 17 residues pruned to eliminate duplicates Z: 8 12.118 2.034 0.351 0.818 1.000 0.714 CA 1.265 8 residues pruned to eliminate duplicates Z: 11 10.248 1.715 0.380 0.583 1.000 0.800 CA 1.265 11 residues pruned to eliminate duplicates Z: 7 3.639 1.499 0.048 0.379 0.833 0.500 O 1.291 8 residues pruned to eliminate duplicates Z: 11 10.950 1.778 0.493 0.578 1.000 0.700 CB 1.209 11 residues pruned to eliminate duplicates Z: 6 5.963 1.569 0.348 0.720 1.000 0.800 CA 1.034 6 residues pruned to eliminate duplicates Z: 11 17.171 1.978 0.545 0.828 1.000 0.800 CA 1.338 11 residues pruned to eliminate duplicates Z: 13 19.307 1.993 0.710 0.825 0.917 0.417 CB 1.346 13 residues pruned to eliminate duplicates Z: 7 8.224 1.850 0.558 0.812 0.667 0.667 CB 1.331 7 residues pruned to eliminate duplicates Z: 6 2.213 1.419 0.153 0.404 0.800 0.400 CA 0.836 Z: 15 5.780 1.561 0.143 0.457 0.857 0.571 N 1.056 14 residues pruned to eliminate duplicates Z: 19 11.068 1.768 0.366 0.607 0.778 0.667 CB 1.254 12 residues pruned to eliminate duplicates Z: 12 5.164 1.611 0.505 0.328 0.727 0.455 CB 1.067 7 1.575 1.548 0.242 0.240 0.667 0.500 CB 0.678 ? Z: 8 7.077 1.683 0.355 0.665 1.000 0.429 CB 1.007 8 residues pruned to eliminate duplicates Z: 6 5.525 1.624 0.190 0.580 1.000 1.000 CB 1.184 6 residues pruned to eliminate duplicates Z: 11 13.290 1.674 0.630 0.844 1.000 0.800 CB 1.147 11 residues pruned to eliminate duplicates Z: 16 5.913 1.664 0.097 0.363 0.933 0.400 CB 1.039 Z: 6 6.080 1.739 0.392 0.744 1.000 1.000 CB 0.903 Z: 24 12.762 1.809 0.441 0.387 0.870 0.565 CB 1.323 20 residues pruned to eliminate duplicates Z: 21 8.839 1.716 0.313 0.408 0.800 0.400 CB 1.208 16 residues pruned to eliminate duplicates Z: 17 20.677 1.842 0.616 0.877 0.938 0.750 CB 1.346 17 residues pruned to eliminate duplicates Z: 7 3.860 1.630 0.266 0.849 1.000 0.667 CB 0.566 7 residues pruned to eliminate duplicates Z: 8 4.874 1.376 0.637 0.465 0.857 0.714 N 0.988 Z: 8 2.692 1.337 0.301 0.300 0.857 0.429 CB 0.853 Z: 8 6.092 1.747 0.111 0.601 0.857 0.714 N 1.257 Z: 9 3.842 1.249 0.477 0.363 0.875 0.375 C 0.975 Z: 13 8.447 1.741 0.460 0.417 1.000 0.500 CB 1.046 13 residues pruned to eliminate duplicates Z: 14 28.857 2.177 0.649 0.884 1.000 0.692 CB 1.610 14 residues pruned to eliminate duplicates Z: 7 5.995 2.022 -0.038 0.505 0.833 0.833 CB 1.502 10 residues pruned to eliminate duplicates Z: 6 4.065 1.509 -0.010 0.700 1.000 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 3.052 1.727 0.059 0.686 1.000 0.800 CB 0.630 Z: 23 11.021 1.749 0.468 0.342 0.909 0.455 CB 1.196 21 residues pruned to eliminate duplicates Z: 12 19.979 2.180 0.653 0.885 0.818 0.636 CA 1.475 12 residues pruned to eliminate duplicates Z: 11 4.239 1.705 0.424 0.273 0.700 0.400 CB 1.021 11 residues pruned to eliminate duplicates Z: 7 11.723 1.934 0.358 0.857 1.000 0.833 CB 1.343 7 residues pruned to eliminate duplicates Z: 10 6.731 1.651 0.543 0.548 0.889 0.444 CB 0.945 Z: 10 2.221 1.414 0.342 0.142 0.556 0.222 CB 1.093 Z: 10 3.314 1.344 0.596 0.250 0.889 0.333 CB 0.773 Z: 9 7.407 1.886 0.336 0.855 0.750 0.625 CB 1.022 9 residues pruned to eliminate duplicates Z: 11 3.772 1.567 -0.027 0.477 0.700 0.500 CB 1.143 11 residues pruned to eliminate duplicates Z: 8 2.530 1.481 0.214 0.172 0.714 0.286 C 1.107 Z: 6 4.757 1.495 0.911 0.439 0.800 0.600 CA 0.992 Z: 9 5.538 1.742 0.297 0.380 0.750 0.625 CA 1.313 9 residues pruned to eliminate duplicates Z: 6 2.399 1.628 -0.041 0.219 0.800 0.200 N 1.195 Z: 7 8.451 1.821 -0.026 0.896 1.000 1.000 CA 1.394 7 residues pruned to eliminate duplicates 7 1.833 1.289 0.056 0.379 0.667 0.500 O 0.938 ? Z: 9 4.759 1.645 0.241 0.419 0.875 0.875 CB 1.025 9 residues pruned to eliminate duplicates Z: 6 4.822 1.788 0.460 0.455 1.000 1.000 CB 0.864 6 residues pruned to eliminate duplicates Z: 8 3.110 1.444 0.269 0.199 1.000 0.429 CB 0.917 8 residues pruned to eliminate duplicates Z: 7 4.151 1.683 0.706 0.732 0.667 0.500 CB 0.719 Z: 7 2.261 1.280 0.339 0.366 0.833 0.667 N 0.746 Z: 8 7.401 1.628 0.435 0.568 1.000 0.857 CB 1.121 Z: 6 3.098 1.663 0.044 0.634 0.800 0.600 CB 0.880 Z: 9 5.466 1.666 0.233 0.366 0.875 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 23 12.716 1.750 0.606 0.379 0.864 0.591 CB 1.271 24 residues pruned to eliminate duplicates Z: 16 6.568 1.619 0.321 0.428 0.933 0.467 CB 0.915 16 residues pruned to eliminate duplicates Z: 7 3.335 1.696 0.266 0.236 0.667 0.333 N 1.292 Z: 7 3.843 1.567 0.831 0.379 0.500 0.500 C 1.243 Z: 18 31.269 2.036 0.774 0.862 1.000 0.706 CA 1.541 18 residues pruned to eliminate duplicates Z: 7 4.367 1.452 0.429 0.556 1.000 0.833 CB 0.814 Z: 6 6.731 1.654 0.291 0.785 1.000 0.800 CA 1.096 6 residues pruned to eliminate duplicates Z: 13 6.767 1.512 0.557 0.399 0.750 0.417 CB 1.231 11 residues pruned to eliminate duplicates Z: 7 2.596 1.391 0.071 0.429 0.833 0.333 CB 0.920 Z: 10 13.416 2.037 0.457 0.876 1.000 0.778 CA 1.095 10 residues pruned to eliminate duplicates Z: 13 20.256 1.935 0.626 0.830 0.917 0.667 CB 1.525 13 residues pruned to eliminate duplicates Z: 26 6.095 1.571 0.060 0.247 0.840 0.360 CB 1.167 16 residues pruned to eliminate duplicates Z: 11 17.365 1.882 0.949 0.830 1.000 0.700 CA 1.125 11 residues pruned to eliminate duplicates Z: 26 16.849 1.786 0.599 0.639 0.880 0.520 CB 1.176 26 residues pruned to eliminate duplicates Z: 10 4.929 1.636 0.306 0.393 0.889 0.556 CB 0.968 10 residues pruned to eliminate duplicates Z: 7 2.702 1.491 0.216 0.363 0.833 0.500 CB 0.846 6 1.842 0.923 0.580 0.312 1.000 0.800 CA 0.696 ? Z: 7 4.612 1.556 0.132 0.686 1.000 0.667 N 0.901 Z: 10 3.809 1.498 0.376 0.383 0.889 0.556 CB 0.785 Z: 14 3.467 1.521 0.276 0.317 0.615 0.308 CB 0.986 Z: 7 4.713 1.721 0.049 0.716 1.000 0.333 CB 0.876 7 residues pruned to eliminate duplicates Z: 6 3.444 1.556 0.324 0.493 1.000 0.400 CB 0.753 Z: 13 8.162 1.806 0.193 0.415 0.917 0.417 N 1.304 13 residues pruned to eliminate duplicates Z: 8 2.927 1.386 0.222 0.297 0.714 0.286 N 1.148 Z: 11 11.618 2.009 0.365 0.697 0.900 0.700 CA 1.244 11 residues pruned to eliminate duplicates Z: 7 2.532 1.369 0.255 0.377 0.667 0.333 CA 1.029 Z: 8 7.407 1.487 0.783 0.589 1.000 0.286 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 5.207 1.718 -0.063 0.553 1.000 0.714 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 4.706 1.826 -0.078 0.612 0.857 0.286 CA 1.109 7 residues pruned to eliminate duplicates Z: 8 6.331 1.596 0.491 0.458 0.857 0.714 CB 1.225 8 residues pruned to eliminate duplicates Z: 6 2.283 1.389 0.768 0.100 0.800 0.400 CB 0.866 Z: 8 12.501 2.044 0.260 0.903 1.000 1.000 CB 1.307 20 residues pruned to eliminate duplicates Z: 9 4.441 1.521 0.366 0.359 0.875 0.500 CB 1.006 Z: 8 3.926 1.431 0.605 0.291 0.714 0.429 N 1.144 Z: 11 17.654 1.944 0.532 0.906 1.000 0.900 CA 1.334 11 residues pruned to eliminate duplicates Z: 7 2.152 1.324 0.242 0.250 0.667 0.333 N 1.069 7 residues pruned to eliminate duplicates Z: 10 5.920 1.946 0.282 0.175 0.778 0.333 N 1.506 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 9.788 1.781 0.197 0.418 0.929 0.500 O 1.439 22 residues pruned to eliminate duplicates Z: 9 5.541 1.635 0.404 0.385 0.750 0.375 CB 1.286 Z: 7 4.059 1.271 0.466 0.520 1.000 0.667 CA 0.872 Z: 6 2.515 1.481 0.476 0.209 0.800 0.400 CA 0.907 Z: 6 3.240 1.269 0.659 0.351 1.000 0.600 CB 0.808 Z: 6 4.408 1.316 0.695 0.443 0.800 0.600 N 1.171 5 residues pruned to eliminate duplicates Z: 6 6.809 1.615 0.860 0.636 1.000 0.200 CB 0.893 Z: 6 5.100 1.537 0.269 0.613 1.000 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 8 18.180 2.083 0.714 0.886 1.000 0.714 CB 1.389 8 residues pruned to eliminate duplicates Z: 9 10.794 1.840 0.436 0.873 1.000 0.625 CB 1.052 9 residues pruned to eliminate duplicates Z: 10 10.606 1.853 0.422 0.690 0.889 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 9 13.826 1.916 0.526 0.778 1.000 0.625 CB 1.308 9 residues pruned to eliminate duplicates Z: 8 15.450 2.073 0.534 0.884 1.000 0.571 CB 1.327 8 residues pruned to eliminate duplicates Z: 10 9.745 1.810 0.236 0.849 1.000 0.778 CB 1.076 10 residues pruned to eliminate duplicates Z: 15 22.945 2.139 0.630 0.884 0.929 0.786 CB 1.369 15 residues pruned to eliminate duplicates Z: 16 18.617 2.046 0.463 0.813 0.933 0.733 CB 1.311 16 residues pruned to eliminate duplicates Z: 7 7.000 2.016 0.352 0.680 1.000 0.667 CA 0.889 7 residues pruned to eliminate duplicates Z: 14 21.315 2.152 0.354 0.897 1.000 0.692 CA 1.453 14 residues pruned to eliminate duplicates Z: 15 19.529 2.115 0.508 0.830 0.929 0.714 CB 1.325 15 residues pruned to eliminate duplicates Z: 14 25.101 2.136 0.620 0.908 1.000 0.538 CA 1.429 14 residues pruned to eliminate duplicates Z: 14 24.394 2.076 0.701 0.918 1.000 0.615 CB 1.351 15 residues pruned to eliminate duplicates Z: 15 18.802 2.070 0.565 0.843 0.929 0.500 CB 1.245 15 residues pruned to eliminate duplicates Z: 15 16.725 2.106 0.531 0.844 0.929 0.500 CB 1.111 15 residues pruned to eliminate duplicates Z: 14 20.240 2.157 0.655 0.880 0.846 0.615 CB 1.347 15 residues pruned to eliminate duplicates Z: 14 15.418 2.088 0.646 0.875 0.769 0.462 CB 1.177 14 residues pruned to eliminate duplicates Z: 15 24.849 2.071 0.852 0.867 0.929 0.643 CB 1.364 13 residues pruned to eliminate duplicates Z: 9 14.266 1.959 0.841 0.823 1.000 0.500 CB 1.057 9 residues pruned to eliminate duplicates Z: 15 20.339 1.975 0.925 0.893 0.786 0.357 CB 1.307 15 residues pruned to eliminate duplicates Z: 13 15.125 2.129 0.390 0.688 0.917 0.667 CA 1.355 13 residues pruned to eliminate duplicates Z: 16 18.011 1.972 0.538 0.638 0.933 0.600 CA 1.444 16 residues pruned to eliminate duplicates Z: 20 16.812 1.918 0.595 0.599 0.895 0.579 CB 1.282 20 residues pruned to eliminate duplicates Z: 15 26.320 2.148 0.927 0.735 0.929 0.714 CB 1.483 17 residues pruned to eliminate duplicates Z: 18 31.835 2.063 0.930 0.916 0.941 0.824 CB 1.455 19 residues pruned to eliminate duplicates Z: 19 31.269 2.026 0.881 0.907 0.944 0.667 CA 1.456 19 residues pruned to eliminate duplicates Z: 15 16.933 2.069 0.815 0.491 0.786 0.357 CB 1.548 15 residues pruned to eliminate duplicates Z: 18 22.653 2.046 0.851 0.675 0.882 0.706 CB 1.399 18 residues pruned to eliminate duplicates Z: 17 21.593 1.921 0.749 0.671 0.938 0.438 CA 1.464 17 residues pruned to eliminate duplicates Z: 22 29.485 1.949 0.903 0.835 0.952 0.667 CB 1.364 22 residues pruned to eliminate duplicates Z: 18 36.346 2.091 0.960 0.944 1.000 0.882 CB 1.490 18 residues pruned to eliminate duplicates Z: 20 29.178 1.999 0.919 0.907 0.895 0.684 CB 1.386 20 residues pruned to eliminate duplicates Z: 18 16.721 1.864 0.956 0.610 0.882 0.471 CB 1.136 18 residues pruned to eliminate duplicates Z: 19 9.233 1.737 0.630 0.385 0.667 0.389 CB 1.303 19 residues pruned to eliminate duplicates Z: 21 16.022 1.868 0.560 0.591 0.850 0.600 CB 1.326 21 residues pruned to eliminate duplicates Z: 17 15.911 2.067 0.665 0.635 0.812 0.688 CB 1.254 17 residues pruned to eliminate duplicates Z: 19 15.540 1.922 0.698 0.607 0.833 0.556 CB 1.217 19 residues pruned to eliminate duplicates Z: 15 12.034 1.758 0.771 0.571 0.786 0.429 CB 1.227 15 residues pruned to eliminate duplicates Z: 12 11.712 1.820 0.809 0.602 0.727 0.364 CA 1.338 12 residues pruned to eliminate duplicates Z: 6 8.615 2.064 0.666 0.617 1.000 1.000 CA 1.003 6 residues pruned to eliminate duplicates Z: 12 15.398 1.792 0.517 0.821 1.000 0.818 CA 1.293 12 residues pruned to eliminate duplicates Z: 12 14.005 1.918 0.637 0.706 0.818 0.545 CA 1.363 12 residues pruned to eliminate duplicates Z: 15 12.246 1.744 0.509 0.565 0.929 0.786 CA 1.257 15 residues pruned to eliminate duplicates Z: 13 12.130 1.894 0.381 0.630 0.833 0.750 CB 1.421 13 residues pruned to eliminate duplicates Z: 8 10.746 1.787 0.791 0.746 0.857 0.714 CB 1.188 8 residues pruned to eliminate duplicates Z: 13 14.900 1.850 0.478 0.772 1.000 0.833 CA 1.238 10 residues pruned to eliminate duplicates Z: 6 4.922 1.846 0.095 0.428 1.000 0.600 CB 1.174 6 residues pruned to eliminate duplicates Z: 6 3.211 1.283 0.506 0.363 1.000 0.800 CA 0.862 Z: 13 16.437 1.739 0.442 0.776 1.000 0.833 O 1.483 11 residues pruned to eliminate duplicates Z: 12 14.249 1.782 0.417 0.725 1.000 0.727 CB 1.388 12 residues pruned to eliminate duplicates Z: 13 11.776 1.849 0.475 0.684 0.833 0.583 CB 1.264 13 residues pruned to eliminate duplicates Z: 15 12.089 1.718 0.330 0.691 0.929 0.643 CB 1.277 15 residues pruned to eliminate duplicates Z: 11 10.694 1.773 0.470 0.679 0.800 0.400 CB 1.375 11 residues pruned to eliminate duplicates Z: 19 10.324 1.663 0.440 0.560 0.889 0.500 CB 1.079 19 residues pruned to eliminate duplicates Z: 14 14.492 1.734 0.402 0.752 1.000 0.769 CB 1.321 14 residues pruned to eliminate duplicates Z: 9 9.348 1.861 0.466 0.661 0.750 0.750 CB 1.391 9 residues pruned to eliminate duplicates Z: 15 12.061 1.711 0.460 0.666 0.857 0.786 CB 1.291 15 residues pruned to eliminate duplicates Z: 17 10.854 1.732 0.440 0.569 0.875 0.688 CB 1.163 17 residues pruned to eliminate duplicates Z: 14 16.085 1.770 0.510 0.709 1.000 0.846 CB 1.381 14 residues pruned to eliminate duplicates Z: 12 14.757 1.675 0.566 0.833 0.909 0.636 CA 1.399 12 residues pruned to eliminate duplicates Z: 9 6.152 1.699 0.413 0.378 0.875 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 8 6.824 1.754 0.215 0.437 1.000 0.857 CB 1.292 8 residues pruned to eliminate duplicates Z: 8 6.501 1.768 0.430 0.397 0.857 0.714 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 6.767 1.789 0.424 0.386 0.857 0.714 CA 1.321 8 residues pruned to eliminate duplicates Z: 8 6.035 1.772 0.459 0.275 0.857 0.714 CB 1.328 8 residues pruned to eliminate duplicates Z: 19 27.297 2.061 0.865 0.833 0.889 0.611 CB 1.412 20 residues pruned to eliminate duplicates Z: 20 22.147 1.983 0.598 0.840 0.789 0.526 CA 1.516 20 residues pruned to eliminate duplicates Z: 19 30.034 2.085 0.602 0.866 1.000 0.667 CA 1.551 19 residues pruned to eliminate duplicates Z: 16 24.231 2.052 0.705 0.747 0.933 0.333 CB 1.536 16 residues pruned to eliminate duplicates Z: 19 30.241 2.090 0.681 0.848 0.944 0.500 N 1.593 19 residues pruned to eliminate duplicates Z: 16 34.145 2.103 0.980 0.834 1.000 0.533 CB 1.588 16 residues pruned to eliminate duplicates Z: 19 33.071 2.087 0.707 0.885 1.000 0.611 CA 1.581 19 residues pruned to eliminate duplicates Z: 19 30.961 2.101 0.705 0.856 0.944 0.556 CA 1.591 19 residues pruned to eliminate duplicates Z: 19 32.463 2.039 0.875 0.903 0.944 0.444 N 1.511 19 residues pruned to eliminate duplicates Z: 19 30.403 2.042 0.781 0.916 0.889 0.389 CB 1.565 19 residues pruned to eliminate duplicates Z: 18 36.372 2.125 1.136 0.920 0.882 0.471 N 1.551 18 residues pruned to eliminate duplicates Z: 19 38.199 2.116 0.968 0.924 0.944 0.667 CA 1.608 19 residues pruned to eliminate duplicates Z: 20 28.875 1.992 0.967 0.850 0.842 0.421 N 1.487 20 residues pruned to eliminate duplicates Z: 23 24.472 1.946 0.853 0.716 0.818 0.409 N 1.454 23 residues pruned to eliminate duplicates Z: 6 8.704 1.776 0.921 0.718 0.800 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 20 32.593 2.060 0.913 0.820 0.947 0.526 N 1.517 19 residues pruned to eliminate duplicates Z: 20 36.618 2.042 0.948 0.887 0.947 0.579 N 1.607 20 residues pruned to eliminate duplicates Z: 11 11.862 1.937 0.058 0.715 1.000 0.400 N 1.507 11 residues pruned to eliminate duplicates Z: 11 13.469 1.885 0.308 0.764 0.900 0.400 N 1.519 11 residues pruned to eliminate duplicates Z: 13 9.797 1.835 0.082 0.597 0.917 0.417 CB 1.417 13 residues pruned to eliminate duplicates Z: 8 14.330 2.086 0.103 0.874 1.000 0.857 CB 1.713 8 residues pruned to eliminate duplicates Z: 8 12.757 2.026 0.106 0.790 1.000 0.429 CA 1.668 8 residues pruned to eliminate duplicates Z: 12 9.447 1.857 0.169 0.632 0.818 0.636 N 1.416 12 residues pruned to eliminate duplicates Z: 8 16.360 2.087 0.277 0.802 1.000 0.429 N 1.782 8 residues pruned to eliminate duplicates Z: 11 10.863 1.922 0.297 0.699 0.800 0.700 N 1.437 11 residues pruned to eliminate duplicates Z: 11 10.609 1.876 0.443 0.692 0.800 0.600 N 1.300 11 residues pruned to eliminate duplicates Z: 8 2.463 1.472 0.102 0.241 0.714 0.286 N 1.084 5 residues pruned to eliminate duplicates Z: 6 3.345 1.576 0.337 0.341 0.800 0.600 N 1.055 6 residues pruned to eliminate duplicates Z: 13 6.911 1.706 0.220 0.401 0.833 0.583 CB 1.275 13 residues pruned to eliminate duplicates Z: 14 6.900 1.731 0.246 0.477 0.846 0.385 CB 1.073 14 residues pruned to eliminate duplicates Z: 16 8.610 1.760 0.310 0.401 0.867 0.467 CB 1.234 16 residues pruned to eliminate duplicates Z: 11 5.904 1.897 0.167 0.403 0.800 0.500 CA 1.168 11 residues pruned to eliminate duplicates Z: 13 6.966 1.770 0.247 0.385 0.833 0.417 N 1.236 13 residues pruned to eliminate duplicates Z: 11 8.315 1.940 0.127 0.496 0.900 0.600 CA 1.342 11 residues pruned to eliminate duplicates Z: 14 6.655 1.759 0.141 0.403 0.923 0.308 CB 1.103 14 residues pruned to eliminate duplicates Z: 13 8.275 1.911 0.249 0.416 0.833 0.250 N 1.310 13 residues pruned to eliminate duplicates Z: 6 3.795 2.021 -0.087 0.269 0.800 0.400 CB 1.497 6 residues pruned to eliminate duplicates Z: 13 20.015 1.923 1.024 0.857 0.833 0.583 CB 1.312 15 residues pruned to eliminate duplicates Z: 14 28.030 1.949 0.882 0.850 1.000 0.615 CB 1.571 14 residues pruned to eliminate duplicates Z: 18 24.252 1.893 0.734 0.772 0.941 0.471 CB 1.497 17 residues pruned to eliminate duplicates Z: 13 19.042 1.963 0.999 0.840 0.833 0.583 CB 1.255 13 residues pruned to eliminate duplicates Z: 17 23.597 1.880 0.928 0.830 0.938 0.500 CB 1.305 17 residues pruned to eliminate duplicates Z: 15 28.874 2.055 0.856 0.883 1.000 0.571 CB 1.463 15 residues pruned to eliminate duplicates Z: 14 26.073 2.026 0.874 0.872 0.923 0.692 CB 1.504 14 residues pruned to eliminate duplicates Z: 19 27.389 1.997 0.744 0.889 0.944 0.667 CB 1.413 19 residues pruned to eliminate duplicates Z: 19 20.595 1.942 0.775 0.754 0.889 0.667 CB 1.263 19 residues pruned to eliminate duplicates Z: 11 18.954 1.946 0.921 0.650 0.900 0.700 CA 1.550 11 residues pruned to eliminate duplicates Z: 20 26.890 1.929 0.766 0.897 0.947 0.789 CB 1.369 20 residues pruned to eliminate duplicates Z: 19 27.192 1.973 0.768 0.895 1.000 0.778 CB 1.317 20 residues pruned to eliminate duplicates Z: 19 24.053 1.933 0.649 0.877 0.944 0.556 CB 1.368 19 residues pruned to eliminate duplicates Z: 12 18.567 1.935 0.639 0.782 0.909 0.636 CB 1.514 12 residues pruned to eliminate duplicates Z: 14 10.789 1.760 0.666 0.739 0.615 0.462 CB 1.339 13 residues pruned to eliminate duplicates Z: 20 23.094 1.919 0.944 0.885 0.895 0.316 CB 1.146 20 residues pruned to eliminate duplicates Z: 17 30.828 1.939 1.084 0.879 1.000 0.500 CB 1.383 17 residues pruned to eliminate duplicates Z: 6 6.907 1.790 0.731 0.219 1.000 0.600 CA 1.386 6 residues pruned to eliminate duplicates Z: 19 11.636 1.875 0.357 0.457 0.889 0.556 CB 1.268 19 residues pruned to eliminate duplicates Z: 22 10.762 1.774 0.341 0.390 0.905 0.524 CB 1.226 22 residues pruned to eliminate duplicates Z: 9 9.205 1.740 0.277 0.836 1.000 0.625 CB 1.096 8 residues pruned to eliminate duplicates Z: 9 6.750 1.663 -0.007 0.728 0.875 0.625 CA 1.345 8 residues pruned to eliminate duplicates Z: 10 11.058 1.723 0.504 0.829 1.000 0.778 CB 1.070 10 residues pruned to eliminate duplicates Z: 8 6.133 1.697 0.170 0.754 0.714 0.429 CB 1.303 8 residues pruned to eliminate duplicates Z: 7 6.369 1.824 0.685 0.656 0.833 0.333 CB 0.878 7 residues pruned to eliminate duplicates Z: 10 6.663 1.665 0.604 0.519 0.889 0.222 CB 0.918 7 residues pruned to eliminate duplicates Z: 9 9.340 1.683 0.365 0.805 1.000 0.625 CB 1.101 12 residues pruned to eliminate duplicates Z: 8 9.692 1.791 0.554 0.799 1.000 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 8 8.936 1.699 0.431 0.773 0.857 0.571 CA 1.273 8 residues pruned to eliminate duplicates Z: 7 5.772 1.786 0.144 0.773 0.667 0.333 CA 1.359 7 residues pruned to eliminate duplicates Z: 7 9.771 1.734 0.478 0.760 1.000 0.500 CB 1.235 7 residues pruned to eliminate duplicates Z: 7 6.739 1.736 0.389 0.699 0.833 0.833 CA 1.141 7 residues pruned to eliminate duplicates Z: 11 6.171 1.573 0.146 0.521 1.000 0.400 CB 1.061 11 residues pruned to eliminate duplicates Z: 12 7.948 1.681 0.401 0.509 0.909 0.636 CA 1.109 12 residues pruned to eliminate duplicates Z: 16 11.060 1.812 0.245 0.553 0.933 0.800 CA 1.288 16 residues pruned to eliminate duplicates Z: 23 14.004 1.884 0.364 0.606 0.864 0.636 CB 1.216 23 residues pruned to eliminate duplicates Z: 9 5.062 1.541 0.465 0.335 0.875 0.375 CB 1.085 9 residues pruned to eliminate duplicates Z: 13 4.727 1.748 0.276 0.349 0.750 0.417 CB 0.961 13 residues pruned to eliminate duplicates Z: 18 12.482 1.874 0.521 0.524 0.824 0.647 CB 1.258 18 residues pruned to eliminate duplicates Z: 14 14.342 2.031 0.628 0.626 0.846 0.538 CB 1.263 14 residues pruned to eliminate duplicates Z: 11 8.422 1.822 0.470 0.504 0.800 0.500 CB 1.238 11 residues pruned to eliminate duplicates Z: 20 12.218 1.931 0.571 0.583 0.684 0.579 CB 1.247 20 residues pruned to eliminate duplicates Z: 23 14.793 1.820 0.681 0.545 0.773 0.545 CB 1.277 23 residues pruned to eliminate duplicates Z: 18 11.198 1.956 0.456 0.558 0.706 0.471 CB 1.277 18 residues pruned to eliminate duplicates Z: 10 8.039 1.820 0.255 0.629 0.889 0.333 CB 1.168 10 residues pruned to eliminate duplicates Z: 14 9.265 1.899 0.233 0.536 0.769 0.308 CB 1.377 14 residues pruned to eliminate duplicates Z: 19 10.013 1.902 0.255 0.606 0.778 0.556 CB 1.149 19 residues pruned to eliminate duplicates Z: 20 13.367 1.952 0.322 0.558 0.842 0.526 CB 1.335 20 residues pruned to eliminate duplicates Z: 10 13.112 2.060 0.323 0.739 0.889 0.556 CB 1.456 10 residues pruned to eliminate duplicates Z: 20 10.148 1.919 0.196 0.548 0.789 0.684 CB 1.226 20 residues pruned to eliminate duplicates Z: 15 10.421 1.992 0.170 0.656 0.857 0.571 CB 1.205 15 residues pruned to eliminate duplicates Z: 10 14.912 1.983 0.560 0.788 1.000 0.778 CB 1.248 10 residues pruned to eliminate duplicates Z: 6 3.427 1.553 0.217 0.407 0.800 0.200 CB 1.116 Z: 12 17.274 1.958 0.605 0.728 0.909 0.636 CA 1.484 12 residues pruned to eliminate duplicates Z: 17 17.179 2.101 0.443 0.533 0.875 0.562 CB 1.567 23 residues pruned to eliminate duplicates Z: 14 14.471 2.083 0.537 0.508 0.846 0.385 CB 1.469 14 residues pruned to eliminate duplicates Z: 19 13.999 2.011 0.424 0.516 0.778 0.500 CB 1.458 19 residues pruned to eliminate duplicates Z: 12 17.070 2.023 0.644 0.677 0.909 0.545 CA 1.446 12 residues pruned to eliminate duplicates Z: 18 13.704 1.996 0.512 0.449 0.765 0.412 CA 1.517 18 residues pruned to eliminate duplicates Z: 15 12.363 2.049 0.604 0.473 0.714 0.500 CB 1.446 15 residues pruned to eliminate duplicates Z: 13 13.461 2.001 0.686 0.621 0.750 0.750 CA 1.370 13 residues pruned to eliminate duplicates Z: 16 11.348 1.877 0.666 0.532 0.667 0.533 CB 1.361 16 residues pruned to eliminate duplicates Z: 9 10.080 1.651 1.170 0.614 0.750 0.500 CA 1.190 9 residues pruned to eliminate duplicates Z: 10 9.837 1.628 1.261 0.602 0.889 0.556 CB 0.910 10 residues pruned to eliminate duplicates Z: 7 4.351 1.537 0.521 0.376 0.833 0.500 CB 1.041 Z: 7 3.881 1.279 0.687 0.435 1.000 0.667 N 0.786 6 residues pruned to eliminate duplicates Z: 6 2.878 1.799 0.139 0.667 0.800 0.600 CA 0.673 6 residues pruned to eliminate duplicates Z: 9 6.240 1.605 0.689 0.669 0.750 0.250 CA 0.928 9 residues pruned to eliminate duplicates Z: 13 5.334 1.810 0.160 0.352 0.833 0.250 CB 1.032 13 residues pruned to eliminate duplicates Z: 7 8.715 2.047 0.518 0.688 0.833 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 12 13.492 2.007 0.474 0.718 0.909 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 9 8.614 1.790 0.357 0.747 0.875 0.750 CB 1.149 9 residues pruned to eliminate duplicates Z: 12 14.654 1.981 0.358 0.737 1.000 0.636 CA 1.328 12 residues pruned to eliminate duplicates Z: 17 11.544 1.895 0.377 0.671 0.875 0.750 CB 1.079 25 residues pruned to eliminate duplicates Z: 8 10.254 1.791 0.908 0.682 0.857 0.571 CA 1.119 8 residues pruned to eliminate duplicates Z: 11 13.979 2.022 0.937 0.735 0.800 0.500 CB 1.142 11 residues pruned to eliminate duplicates 301 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 13 D: 8 E: 17 F: 6 G: 7 H: 21 I: 6 J: 7 K: 6 L: 8 M: 16 N: 19 O: 13 P: 14 Q: 19 R: 10 S: 15 T: 10 U: 19 V: 17 W: 11 X: 18 Y: 8 CC for partial structure against native data = 23.38 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.424, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3190 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 620 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 26.419 2.062 0.616 0.910 0.944 0.778 CA 1.404 B: 9 5.692 1.813 0.091 0.484 1.000 0.625 CB 1.034 C: 19 34.008 2.101 0.966 0.886 0.944 0.667 CA 1.483 19 residues pruned to eliminate duplicates D: 19 32.944 2.093 0.758 0.901 1.000 0.722 CA 1.507 19 residues pruned to eliminate duplicates E: 20 23.119 1.992 0.473 0.885 0.895 0.789 CB 1.459 F: 7 8.297 1.993 0.504 0.695 0.667 0.500 CB 1.419 G: 20 24.393 2.012 0.464 0.903 1.000 0.737 CA 1.354 19 residues pruned to eliminate duplicates H: 11 13.637 1.893 0.163 0.908 1.000 0.800 N 1.390 I: 18 25.321 2.069 0.841 0.821 0.824 0.471 CB 1.482 J: 10 26.055 2.071 1.162 0.831 0.889 0.667 CA 1.639 15 residues pruned to eliminate duplicates K: 19 24.315 2.071 0.529 0.862 0.944 0.778 CA 1.407 21 residues pruned to eliminate duplicates L: 18 22.317 2.087 0.534 0.864 0.941 0.824 CA 1.318 18 residues pruned to eliminate duplicates M: 14 25.930 2.118 0.686 0.856 0.923 0.692 CB 1.609 14 residues pruned to eliminate duplicates N: 19 25.300 2.079 0.528 0.897 0.944 0.889 CA 1.424 19 residues pruned to eliminate duplicates O: 11 20.300 2.115 0.589 0.842 1.000 0.600 CA 1.424 7 residues pruned to eliminate duplicates P: 12 17.678 2.117 0.418 0.884 0.909 0.545 CA 1.412 12 residues pruned to eliminate duplicates Q: 8 11.026 1.934 0.277 0.869 1.000 0.429 CA 1.233 8 residues pruned to eliminate duplicates R: 13 21.524 2.134 0.437 0.868 1.000 0.667 CA 1.481 13 residues pruned to eliminate duplicates S: 7 8.737 1.816 0.760 0.660 1.000 0.333 CB 0.962 T: 17 25.116 1.916 0.620 0.847 1.000 0.812 CA 1.503 16 residues pruned to eliminate duplicates U: 18 25.928 2.108 0.499 0.898 0.882 0.824 CB 1.613 19 residues pruned to eliminate duplicates V: 7 16.868 1.980 0.688 0.834 1.000 0.833 CA 1.544 W: 19 33.782 2.131 0.768 0.881 0.944 0.722 CB 1.619 19 residues pruned to eliminate duplicates X: 20 25.382 1.969 0.669 0.865 0.895 0.737 CA 1.451 20 residues pruned to eliminate duplicates Y: 9 15.500 1.733 0.557 0.815 1.000 0.875 CA 1.545 7 residues pruned to eliminate duplicates Z: 12 8.852 1.728 0.258 0.489 1.000 0.545 N 1.242 Z: 19 33.257 2.053 1.058 0.913 0.889 0.556 CA 1.477 20 residues pruned to eliminate duplicates Z: 19 33.560 2.086 0.842 0.895 1.000 0.556 CA 1.475 19 residues pruned to eliminate duplicates Z: 20 26.359 2.002 0.630 0.906 1.000 0.789 CB 1.318 20 residues pruned to eliminate duplicates Z: 12 17.756 2.125 0.635 0.777 0.818 0.364 CA 1.475 12 residues pruned to eliminate duplicates Z: 15 15.886 2.087 0.539 0.896 0.786 0.571 CB 1.204 Z: 8 7.705 1.925 0.092 0.667 0.857 0.571 CA 1.385 8 residues pruned to eliminate duplicates Z: 8 14.813 1.947 0.434 0.770 1.000 0.714 CA 1.579 8 residues pruned to eliminate duplicates Z: 19 8.772 1.694 0.533 0.384 0.778 0.389 CB 1.159 Z: 9 17.623 1.845 0.672 0.895 1.000 1.000 O 1.448 8 residues pruned to eliminate duplicates Z: 8 4.379 1.411 0.670 0.355 0.857 0.571 CB 0.958 Z: 11 19.456 2.118 0.882 0.774 0.900 0.700 CB 1.347 11 residues pruned to eliminate duplicates Z: 13 27.731 2.235 0.609 0.915 1.000 0.917 CA 1.573 13 residues pruned to eliminate duplicates Z: 11 17.990 2.003 0.403 0.876 1.000 0.900 CA 1.471 Z: 9 16.032 1.815 0.548 0.898 1.000 1.000 O 1.443 10 residues pruned to eliminate duplicates Z: 11 18.681 2.216 0.412 0.780 1.000 0.600 CB 1.474 12 residues pruned to eliminate duplicates Z: 8 4.656 1.754 0.156 0.276 0.857 0.429 N 1.305 9 residues pruned to eliminate duplicates Z: 19 36.221 2.044 0.883 0.928 1.000 0.556 CB 1.553 13 residues pruned to eliminate duplicates Z: 16 16.542 1.977 0.341 0.875 1.000 0.933 CB 1.172 16 residues pruned to eliminate duplicates Z: 20 34.012 2.047 0.846 0.900 0.947 0.684 CB 1.557 18 residues pruned to eliminate duplicates Z: 19 34.472 2.073 0.868 0.926 0.944 0.611 CA 1.557 19 residues pruned to eliminate duplicates Z: 9 15.901 2.007 0.281 0.892 1.000 0.875 N 1.571 9 residues pruned to eliminate duplicates Z: 18 24.567 2.098 0.428 0.904 0.941 0.824 CB 1.505 18 residues pruned to eliminate duplicates Z: 20 27.928 1.976 0.792 0.852 0.947 0.737 CB 1.413 20 residues pruned to eliminate duplicates Z: 7 5.265 1.758 0.174 0.522 0.833 0.833 CA 1.224 Z: 7 13.970 1.978 0.550 0.809 1.000 1.000 CB 1.420 7 residues pruned to eliminate duplicates Z: 11 11.305 1.621 0.381 0.836 1.000 0.800 CB 1.196 11 residues pruned to eliminate duplicates Z: 12 8.772 1.815 0.255 0.816 0.909 0.636 CB 0.971 7 residues pruned to eliminate duplicates Z: 26 14.983 1.762 0.552 0.535 0.840 0.560 CB 1.261 7 residues pruned to eliminate duplicates Z: 8 10.757 1.968 0.459 0.846 1.000 0.857 CB 1.052 Z: 10 5.190 1.567 0.097 0.759 0.778 0.556 CB 1.027 Z: 7 13.569 1.989 0.485 0.811 1.000 1.000 CB 1.430 7 residues pruned to eliminate duplicates Z: 6 5.660 1.954 0.368 0.543 0.800 0.600 CB 1.135 Z: 21 27.742 1.916 0.669 0.864 0.950 0.650 CA 1.498 21 residues pruned to eliminate duplicates Z: 19 25.819 2.045 0.699 0.830 0.889 0.500 CA 1.481 19 residues pruned to eliminate duplicates Z: 15 19.245 2.036 0.711 0.886 0.929 0.571 CB 1.148 14 residues pruned to eliminate duplicates Z: 9 13.280 2.135 0.151 0.830 1.000 0.625 CA 1.436 9 residues pruned to eliminate duplicates Z: 6 5.542 1.829 0.113 0.473 1.000 1.000 CA 1.251 7 residues pruned to eliminate duplicates Z: 9 10.680 1.923 0.271 0.856 1.000 0.750 CB 1.140 8 residues pruned to eliminate duplicates Z: 19 21.740 1.832 0.528 0.831 0.944 0.778 CB 1.456 19 residues pruned to eliminate duplicates Z: 17 16.645 1.839 0.595 0.800 0.812 0.438 CA 1.343 15 residues pruned to eliminate duplicates Z: 20 26.478 1.960 0.807 0.907 0.895 0.842 CB 1.362 20 residues pruned to eliminate duplicates Z: 8 8.086 1.778 0.824 0.814 0.714 0.714 CA 1.005 Z: 12 15.056 1.706 0.982 0.782 1.000 0.636 CA 1.047 8 residues pruned to eliminate duplicates Z: 14 17.336 2.114 0.337 0.881 1.000 0.923 CB 1.231 15 residues pruned to eliminate duplicates Z: 15 12.711 2.111 0.293 0.851 0.857 0.714 CB 1.075 14 residues pruned to eliminate duplicates Z: 6 5.331 1.428 0.700 0.510 0.800 0.800 C 1.215 Z: 7 2.771 1.959 0.033 0.249 0.500 0.333 CB 1.492 5 residues pruned to eliminate duplicates Z: 8 6.240 1.709 0.402 0.465 0.714 0.571 CB 1.428 Z: 10 4.908 1.580 0.538 0.360 0.778 0.667 CB 1.007 Z: 15 17.588 2.040 0.697 0.864 0.857 0.429 CB 1.162 15 residues pruned to eliminate duplicates Z: 8 10.184 1.763 0.295 0.850 1.000 0.857 CB 1.248 8 residues pruned to eliminate duplicates Z: 20 26.507 2.026 0.904 0.897 0.895 0.579 CB 1.261 20 residues pruned to eliminate duplicates Z: 20 27.349 1.999 0.682 0.884 0.895 0.789 CB 1.506 20 residues pruned to eliminate duplicates Z: 8 13.553 2.028 0.400 0.848 1.000 0.714 CA 1.338 8 residues pruned to eliminate duplicates Z: 6 8.014 1.907 0.401 0.592 0.800 0.800 CB 1.537 Z: 9 6.985 1.656 0.390 0.839 1.000 0.875 CB 0.802 9 residues pruned to eliminate duplicates Z: 11 18.563 1.984 0.609 0.870 1.000 0.700 CA 1.342 11 residues pruned to eliminate duplicates Z: 20 26.010 2.060 0.603 0.863 0.895 0.737 CA 1.482 20 residues pruned to eliminate duplicates Z: 11 8.162 1.749 0.239 0.450 0.900 0.700 CB 1.393 12 residues pruned to eliminate duplicates Z: 14 19.763 2.201 0.233 0.922 1.000 0.769 CA 1.420 14 residues pruned to eliminate duplicates Z: 10 10.383 1.984 0.059 0.842 1.000 0.667 CB 1.227 10 residues pruned to eliminate duplicates Z: 8 8.317 1.828 -0.096 0.870 1.000 0.857 CA 1.389 8 residues pruned to eliminate duplicates Z: 8 2.802 1.520 0.407 0.311 0.571 0.571 CB 1.068 Z: 19 18.089 1.765 0.453 0.761 0.944 0.333 CB 1.396 19 residues pruned to eliminate duplicates Z: 20 29.799 2.028 0.660 0.882 0.947 0.789 CB 1.551 20 residues pruned to eliminate duplicates Z: 6 6.110 1.649 0.638 0.409 1.000 1.000 CB 1.113 5 residues pruned to eliminate duplicates Z: 7 12.040 1.908 1.049 0.836 1.000 0.833 CB 0.941 8 residues pruned to eliminate duplicates Z: 13 17.558 2.136 0.752 0.862 0.833 0.667 CB 1.194 14 residues pruned to eliminate duplicates Z: 8 6.891 1.748 0.702 0.696 0.857 0.714 CA 0.854 8 residues pruned to eliminate duplicates Z: 6 6.459 1.811 0.475 0.647 0.800 0.600 CB 1.178 6 residues pruned to eliminate duplicates Z: 9 5.288 1.750 0.112 0.292 1.000 0.500 N 1.213 8 residues pruned to eliminate duplicates Z: 20 27.031 1.964 1.066 0.885 0.789 0.474 CB 1.397 20 residues pruned to eliminate duplicates Z: 14 15.469 2.099 0.284 0.879 0.923 0.846 CB 1.251 14 residues pruned to eliminate duplicates 6 0.952 1.861 0.484 0.760 1.000 0.400 CB 0.122 ? Z: 11 17.271 1.903 0.841 0.897 0.900 0.700 CA 1.240 11 residues pruned to eliminate duplicates Z: 9 2.928 1.415 0.052 0.243 0.875 0.500 CB 1.070 Z: 6 5.378 1.932 0.020 0.720 1.000 0.800 CB 1.001 Z: 9 17.958 1.860 0.860 0.772 1.000 0.875 CA 1.443 8 residues pruned to eliminate duplicates Z: 15 19.626 2.074 0.457 0.659 0.929 0.500 CA 1.612 15 residues pruned to eliminate duplicates Z: 6 3.379 1.375 0.685 0.436 0.800 0.400 C 0.872 Z: 10 10.981 1.777 0.382 0.568 1.000 0.778 N 1.396 11 residues pruned to eliminate duplicates Z: 13 27.565 2.238 0.683 0.868 0.917 0.833 N 1.685 13 residues pruned to eliminate duplicates Z: 15 5.961 1.643 0.620 0.349 0.714 0.357 CB 0.987 6 residues pruned to eliminate duplicates Z: 9 10.075 1.659 0.650 0.830 1.000 0.750 CB 0.978 9 residues pruned to eliminate duplicates Z: 10 6.292 1.730 0.039 0.486 1.000 0.556 CB 1.183 6 residues pruned to eliminate duplicates Z: 14 12.353 1.971 0.546 0.829 0.769 0.538 CB 1.100 14 residues pruned to eliminate duplicates Z: 7 5.866 1.658 0.388 0.536 1.000 0.667 CB 1.004 Z: 10 3.429 1.506 0.143 0.388 0.667 0.444 N 1.121 Z: 10 7.108 1.771 0.311 0.825 1.000 0.333 CB 0.770 10 residues pruned to eliminate duplicates Z: 9 10.004 1.864 0.580 0.726 0.875 0.750 CA 1.120 9 residues pruned to eliminate duplicates Z: 6 4.126 1.834 0.122 0.702 0.600 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 12 7.836 1.751 0.276 0.429 0.909 0.364 CB 1.252 12 residues pruned to eliminate duplicates Z: 8 11.054 1.984 0.366 0.833 0.857 0.429 N 1.350 8 residues pruned to eliminate duplicates Z: 19 30.390 2.021 0.892 0.898 0.944 0.444 CB 1.418 21 residues pruned to eliminate duplicates 7 1.777 1.664 0.191 0.391 0.667 0.500 CB 0.616 ? Z: 8 9.252 1.773 0.227 0.845 1.000 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 18 26.399 2.049 0.578 0.906 1.000 0.706 CA 1.409 18 residues pruned to eliminate duplicates Z: 7 4.950 1.697 0.107 0.544 0.833 0.500 CB 1.237 Z: 6 2.461 0.993 0.172 0.743 1.000 0.400 O 0.760 Z: 11 14.881 2.007 0.322 0.855 1.000 0.700 CA 1.309 11 residues pruned to eliminate duplicates Z: 10 21.316 2.201 0.471 0.895 1.000 0.889 CB 1.574 10 residues pruned to eliminate duplicates Z: 9 9.601 1.724 0.357 0.900 1.000 0.625 CB 1.036 10 residues pruned to eliminate duplicates Z: 6 7.616 1.986 0.038 0.591 1.000 0.600 CB 1.515 6 residues pruned to eliminate duplicates 7 1.751 1.258 -0.036 0.443 1.000 0.333 C 0.625 ? Z: 9 14.590 1.994 0.505 0.878 0.875 0.875 N 1.426 9 residues pruned to eliminate duplicates Z: 15 15.726 1.976 0.298 0.800 0.929 0.643 CB 1.358 15 residues pruned to eliminate duplicates Z: 11 8.625 1.713 0.451 0.895 1.000 0.500 CB 0.786 11 residues pruned to eliminate duplicates Z: 7 9.406 1.877 0.417 0.687 0.833 0.667 CA 1.460 7 residues pruned to eliminate duplicates Z: 7 3.366 1.457 0.241 0.523 0.833 0.500 C 0.891 7 residues pruned to eliminate duplicates Z: 10 3.541 1.442 0.184 0.353 0.889 0.667 CB 0.912 Z: 8 8.957 1.931 0.296 0.765 0.857 0.571 CB 1.248 8 residues pruned to eliminate duplicates Z: 18 19.294 2.021 0.260 0.895 0.941 0.824 CA 1.400 18 residues pruned to eliminate duplicates Z: 6 2.699 1.399 0.381 0.463 0.800 0.600 N 0.811 Z: 7 7.896 1.696 0.324 0.745 1.000 0.333 CB 1.153 7 residues pruned to eliminate duplicates Z: 18 8.177 1.793 0.241 0.359 0.882 0.529 CB 1.176 12 residues pruned to eliminate duplicates Z: 18 11.240 1.740 0.204 0.550 1.000 0.706 CB 1.240 18 residues pruned to eliminate duplicates Z: 7 3.294 1.588 0.191 0.462 0.833 0.833 CB 0.887 7 residues pruned to eliminate duplicates Z: 16 17.826 2.049 0.522 0.889 1.000 0.867 CB 1.062 16 residues pruned to eliminate duplicates Z: 15 19.801 2.107 0.718 0.905 1.000 0.500 CB 1.040 15 residues pruned to eliminate duplicates Z: 11 13.478 1.961 0.425 0.787 0.900 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 8 14.477 1.719 0.964 0.651 1.000 0.429 CA 1.409 8 residues pruned to eliminate duplicates Z: 9 4.221 1.602 -0.033 0.367 0.875 0.500 N 1.271 9 residues pruned to eliminate duplicates Z: 8 2.481 1.503 0.613 0.260 0.714 0.286 CB 0.713 Z: 20 33.496 2.038 0.940 0.872 0.895 0.474 CB 1.584 20 residues pruned to eliminate duplicates Z: 19 39.169 2.134 1.022 0.900 0.944 0.667 CA 1.618 19 residues pruned to eliminate duplicates Z: 12 19.456 2.047 0.766 0.777 0.909 0.727 CA 1.398 11 residues pruned to eliminate duplicates Z: 8 2.292 1.342 0.002 0.375 0.857 0.429 CB 0.859 6 1.722 1.502 0.163 0.308 0.600 0.600 CB 0.910 ? Z: 6 5.543 1.581 0.663 0.472 1.000 0.600 CB 0.970 Z: 6 3.471 1.608 0.546 0.539 0.800 0.800 N 0.751 Z: 14 7.926 1.637 0.276 0.460 0.923 0.615 CB 1.188 11 residues pruned to eliminate duplicates Z: 9 17.281 1.969 0.688 0.840 1.000 1.000 CB 1.372 9 residues pruned to eliminate duplicates Z: 19 18.828 1.925 0.221 0.889 1.000 0.667 CB 1.360 19 residues pruned to eliminate duplicates Z: 6 5.266 1.757 0.443 0.642 0.800 0.800 CB 1.017 Z: 8 10.593 1.654 0.434 0.797 1.000 0.571 CB 1.302 9 residues pruned to eliminate duplicates Z: 15 18.533 1.917 0.618 0.901 1.000 1.000 CB 1.140 15 residues pruned to eliminate duplicates Z: 8 6.725 1.657 0.383 0.488 1.000 0.429 CB 1.123 Z: 12 19.178 2.039 0.565 0.807 1.000 0.818 CA 1.387 12 residues pruned to eliminate duplicates Z: 6 4.259 1.516 -0.019 0.753 1.000 0.800 O 1.022 Z: 7 4.421 1.435 0.580 0.458 1.000 0.500 CB 0.831 Z: 11 2.464 1.499 0.345 0.211 0.700 0.700 CB 0.777 Z: 7 10.538 1.925 0.423 0.712 1.000 0.833 CA 1.297 7 residues pruned to eliminate duplicates Z: 12 3.395 1.474 0.472 0.392 0.636 0.364 CB 0.831 Z: 11 6.955 1.650 0.137 0.584 0.900 0.700 CB 1.201 11 residues pruned to eliminate duplicates Z: 17 29.737 1.930 1.034 0.881 1.000 0.688 CB 1.372 17 residues pruned to eliminate duplicates Z: 27 16.461 1.765 0.529 0.573 0.885 0.731 CB 1.260 40 residues pruned to eliminate duplicates Z: 14 7.810 1.555 0.562 0.450 0.846 0.615 CB 1.110 14 residues pruned to eliminate duplicates Z: 7 8.940 1.723 0.475 0.835 0.833 0.833 CA 1.291 10 residues pruned to eliminate duplicates Z: 6 5.347 1.419 1.045 0.697 0.800 0.800 CB 0.860 6 1.928 1.354 0.186 0.351 0.800 0.600 CB 0.789 ? Z: 20 28.800 1.948 1.045 0.906 0.789 0.421 CB 1.494 20 residues pruned to eliminate duplicates Z: 6 5.058 1.515 0.319 0.800 0.800 0.600 N 1.088 Z: 11 12.540 1.777 0.731 0.769 0.800 0.500 CA 1.270 11 residues pruned to eliminate duplicates Z: 16 7.447 1.662 0.323 0.516 0.800 0.600 CB 1.076 Z: 7 19.378 1.888 0.977 0.875 1.000 0.833 CB 1.542 8 residues pruned to eliminate duplicates Z: 8 3.199 1.500 0.412 0.236 0.714 0.571 N 1.086 7 residues pruned to eliminate duplicates Z: 12 20.945 1.917 0.772 0.848 1.000 0.545 CA 1.379 12 residues pruned to eliminate duplicates Z: 7 4.170 1.673 0.112 0.556 0.833 0.333 CB 1.039 Z: 7 3.880 1.376 0.524 0.547 1.000 0.500 CB 0.721 Z: 6 3.005 1.527 0.287 0.371 0.800 0.400 CB 0.981 Z: 6 5.596 1.873 0.091 0.753 1.000 1.000 CA 0.977 6 residues pruned to eliminate duplicates Z: 7 4.451 1.743 -0.042 0.489 0.833 0.667 N 1.320 Z: 6 3.438 1.555 0.636 0.852 1.000 0.800 CB 0.447 Z: 7 9.679 1.849 0.199 0.894 1.000 1.000 CA 1.279 7 residues pruned to eliminate duplicates Z: 8 3.035 1.489 0.365 0.324 0.714 0.429 CB 0.959 Z: 13 5.205 1.547 0.402 0.279 0.750 0.417 CB 1.185 5 residues pruned to eliminate duplicates Z: 9 9.551 1.529 0.351 0.855 1.000 0.875 CA 1.206 7 residues pruned to eliminate duplicates 6 1.549 1.512 0.732 0.793 1.000 0.800 CB 0.205 ? Z: 9 3.565 1.627 0.189 0.281 0.875 0.500 CB 0.953 7 1.526 1.370 0.643 0.311 0.667 0.500 CB 0.512 ? Z: 6 6.193 1.754 0.289 0.436 1.000 0.600 CB 1.309 8 residues pruned to eliminate duplicates Z: 11 14.564 2.032 0.761 0.896 1.000 1.000 CB 0.922 11 residues pruned to eliminate duplicates Z: 26 12.548 1.775 0.370 0.576 0.920 0.600 CB 1.042 26 residues pruned to eliminate duplicates Z: 7 3.559 1.340 0.359 0.406 0.833 0.500 CA 1.057 Z: 19 23.110 1.945 0.583 0.796 0.944 0.556 CB 1.446 19 residues pruned to eliminate duplicates 6 1.867 1.227 0.664 0.449 0.600 0.400 CB 0.718 ? Z: 12 13.288 1.695 0.566 0.807 0.818 0.636 CA 1.412 12 residues pruned to eliminate duplicates Z: 7 3.709 1.554 0.079 0.518 0.833 0.500 CB 1.064 Z: 9 5.160 1.604 0.289 0.294 0.875 0.125 N 1.271 5 residues pruned to eliminate duplicates Z: 17 7.182 1.765 0.201 0.405 0.750 0.438 CB 1.249 13 residues pruned to eliminate duplicates Z: 12 9.655 1.589 0.869 0.624 0.818 0.455 CA 1.066 12 residues pruned to eliminate duplicates Z: 7 2.766 1.291 0.078 0.512 0.833 0.667 CB 0.962 Z: 8 3.271 1.496 0.898 0.273 0.571 0.429 CA 0.986 Z: 12 17.249 1.988 0.805 0.741 0.818 0.636 CA 1.427 12 residues pruned to eliminate duplicates Z: 11 4.022 1.888 0.275 0.163 0.800 0.400 CB 0.995 8 residues pruned to eliminate duplicates Z: 18 7.362 1.511 0.363 0.410 0.824 0.471 N 1.156 6 residues pruned to eliminate duplicates Z: 9 3.384 1.425 0.545 0.211 0.750 0.375 CB 1.019 9 residues pruned to eliminate duplicates Z: 6 4.789 1.553 0.487 0.424 1.000 0.600 CB 1.005 Z: 6 2.114 1.390 0.283 0.370 0.600 0.600 O 1.016 Z: 6 5.604 1.745 0.217 0.464 1.000 0.600 N 1.224 Z: 8 2.403 1.490 0.400 0.071 0.714 0.286 CA 1.067 Z: 7 2.665 1.644 0.549 0.398 0.667 0.500 CB 0.714 Z: 15 6.134 1.698 0.455 0.347 0.643 0.571 CB 1.219 15 residues pruned to eliminate duplicates Z: 6 3.570 1.680 0.479 0.466 1.000 0.200 CB 0.665 Z: 9 3.107 1.343 0.612 0.376 0.750 0.250 CB 0.772 9 residues pruned to eliminate duplicates Z: 18 12.383 1.806 0.398 0.459 0.941 0.647 CB 1.318 19 residues pruned to eliminate duplicates Z: 6 2.124 1.630 0.127 0.349 0.600 0.400 N 1.015 6 residues pruned to eliminate duplicates Z: 6 2.830 1.399 0.419 0.470 0.800 0.600 CB 0.822 Z: 12 2.579 1.556 -0.029 0.383 0.818 0.545 CB 0.713 Z: 9 4.003 1.568 0.012 0.323 0.875 0.375 CB 1.239 9 residues pruned to eliminate duplicates Z: 7 4.523 1.454 0.783 0.440 0.833 0.500 N 0.910 Z: 12 5.733 1.471 0.246 0.553 0.909 0.455 CB 0.984 12 residues pruned to eliminate duplicates Z: 10 14.186 2.056 0.290 0.749 1.000 0.556 CA 1.428 10 residues pruned to eliminate duplicates Z: 6 2.826 1.757 0.106 0.457 0.600 0.600 CB 1.132 Z: 10 3.942 1.469 0.501 0.220 0.667 0.222 CB 1.241 8 residues pruned to eliminate duplicates Z: 16 7.243 1.659 0.343 0.343 0.867 0.533 CB 1.149 16 residues pruned to eliminate duplicates Z: 9 10.021 1.805 0.680 0.724 1.000 0.750 CB 0.955 8 residues pruned to eliminate duplicates 8 1.922 1.134 0.642 0.209 0.571 0.429 O 0.964 ? Z: 10 16.848 2.136 0.351 0.893 1.000 0.889 CA 1.397 10 residues pruned to eliminate duplicates Z: 7 3.482 1.328 0.563 0.349 0.833 0.500 CB 0.968 Z: 7 13.314 1.874 0.868 0.853 1.000 0.667 CB 1.148 7 residues pruned to eliminate duplicates 8 1.772 1.294 -0.057 0.232 0.857 0.714 N 0.875 ? Z: 12 12.722 1.768 0.673 0.574 1.000 0.636 CB 1.208 12 residues pruned to eliminate duplicates Z: 8 3.745 1.310 0.644 0.444 0.714 0.571 CB 0.974 Z: 6 3.716 1.730 -0.154 0.378 1.000 0.400 N 1.293 6 residues pruned to eliminate duplicates Z: 15 8.664 1.754 0.430 0.404 0.929 0.714 CB 1.099 14 residues pruned to eliminate duplicates Z: 6 2.965 1.411 0.516 0.293 1.000 0.400 CB 0.782 Z: 8 3.867 1.741 0.256 0.587 0.714 0.429 CB 0.861 8 residues pruned to eliminate duplicates 8 1.939 1.214 0.698 0.415 0.571 0.429 CB 0.680 ? Z: 12 5.734 1.703 0.182 0.343 0.727 0.545 CB 1.402 12 residues pruned to eliminate duplicates Z: 7 4.521 1.491 0.433 0.876 0.833 0.833 CB 0.753 Z: 10 3.771 1.386 0.156 0.446 0.778 0.556 N 1.066 10 residues pruned to eliminate duplicates Z: 6 3.545 1.545 0.189 0.394 0.800 0.800 CB 1.207 6 residues pruned to eliminate duplicates Z: 6 2.992 1.461 -0.164 0.565 1.000 1.000 CB 1.028 Z: 7 2.135 1.528 0.441 0.088 0.667 0.167 C 1.009 Z: 15 6.782 1.554 0.560 0.332 0.857 0.500 CB 1.048 Z: 6 5.273 1.592 0.471 0.643 1.000 0.800 CB 0.881 6 residues pruned to eliminate duplicates Z: 10 14.700 2.053 0.473 0.834 0.889 0.667 CB 1.367 10 residues pruned to eliminate duplicates Z: 6 4.001 1.383 0.565 0.491 0.800 0.600 O 1.043 7 1.917 1.381 0.004 0.526 0.667 0.500 CB 0.825 ? Z: 10 4.849 1.472 0.560 0.408 0.778 0.556 CA 0.997 6 residues pruned to eliminate duplicates Z: 11 7.253 1.799 0.039 0.522 0.800 0.700 CB 1.500 9 residues pruned to eliminate duplicates Z: 8 2.576 1.583 0.352 0.351 0.857 0.571 CB 0.624 8 residues pruned to eliminate duplicates Z: 7 2.681 1.461 0.656 0.294 0.833 0.667 CB 0.683 Z: 6 2.941 1.213 -0.040 0.843 1.000 0.600 CA 0.841 Z: 7 2.561 1.330 0.095 0.387 0.833 0.667 CB 0.971 7 residues pruned to eliminate duplicates 7 1.491 1.361 0.362 0.512 0.667 0.333 CB 0.487 ? Z: 14 11.151 1.663 0.763 0.796 0.846 0.615 CB 0.962 14 residues pruned to eliminate duplicates Z: 7 9.231 1.828 1.058 0.404 0.833 0.333 N 1.329 Z: 8 4.391 1.608 0.109 0.491 0.857 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 8 3.638 1.337 0.588 0.392 0.714 0.571 CB 1.017 Z: 7 2.755 1.625 0.294 0.083 0.833 0.333 CB 1.100 Z: 8 4.680 1.551 0.455 0.380 0.857 0.571 CB 1.039 Using tripeptides from previous cycle as seeds Z: 6 6.594 1.624 0.446 0.608 1.000 0.800 CB 1.133 Z: 6 5.355 1.530 0.666 0.463 1.000 1.000 CB 0.976 6 residues pruned to eliminate duplicates Z: 13 14.740 1.963 0.390 0.726 1.000 0.583 CB 1.272 13 residues pruned to eliminate duplicates Z: 19 13.975 1.966 0.382 0.531 0.833 0.556 CB 1.411 21 residues pruned to eliminate duplicates Z: 12 15.202 1.963 0.727 0.794 0.909 0.636 CB 1.149 12 residues pruned to eliminate duplicates Z: 13 16.803 2.020 0.596 0.652 1.000 0.583 CB 1.305 13 residues pruned to eliminate duplicates Z: 14 12.596 1.934 0.573 0.593 0.769 0.385 CA 1.365 14 residues pruned to eliminate duplicates Z: 9 9.231 1.968 0.813 0.714 0.750 0.250 CB 1.004 9 residues pruned to eliminate duplicates Z: 12 19.141 2.061 0.687 0.743 0.909 0.727 CB 1.470 12 residues pruned to eliminate duplicates Z: 13 16.002 1.997 0.615 0.658 0.917 0.667 CB 1.349 13 residues pruned to eliminate duplicates Z: 12 12.047 1.953 0.535 0.719 0.818 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 15 17.645 1.924 0.732 0.668 0.929 0.786 CB 1.305 15 residues pruned to eliminate duplicates Z: 14 11.572 1.853 0.575 0.629 0.769 0.538 CB 1.266 14 residues pruned to eliminate duplicates Z: 8 5.338 1.800 0.440 0.500 0.714 0.571 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 4.811 1.397 1.189 0.471 0.800 0.600 N 0.906 6 residues pruned to eliminate duplicates Z: 7 3.476 1.607 0.313 0.382 0.667 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 15 11.684 2.049 0.345 0.566 0.786 0.643 CA 1.354 28 residues pruned to eliminate duplicates Z: 12 12.692 1.928 0.470 0.796 0.909 0.727 CA 1.146 12 residues pruned to eliminate duplicates Z: 24 14.203 1.898 0.415 0.432 0.826 0.609 CA 1.432 24 residues pruned to eliminate duplicates Z: 11 15.956 1.941 0.597 0.863 1.000 0.600 CA 1.195 11 residues pruned to eliminate duplicates Z: 16 17.159 2.046 0.719 0.491 0.867 0.267 CA 1.467 16 residues pruned to eliminate duplicates Z: 23 12.125 1.882 0.421 0.389 0.818 0.455 CA 1.329 23 residues pruned to eliminate duplicates Z: 13 11.071 2.024 0.569 0.555 0.833 0.417 CA 1.145 13 residues pruned to eliminate duplicates Z: 16 17.591 2.024 0.735 0.574 0.933 0.600 CA 1.290 16 residues pruned to eliminate duplicates Z: 17 15.182 1.898 0.775 0.523 0.875 0.438 CB 1.258 17 residues pruned to eliminate duplicates Z: 21 13.703 1.824 1.034 0.414 0.700 0.300 CA 1.291 21 residues pruned to eliminate duplicates Z: 12 11.836 1.679 1.055 0.557 0.909 0.818 CB 1.077 10 residues pruned to eliminate duplicates Z: 11 17.500 1.897 1.190 0.805 0.900 0.600 CA 1.134 13 residues pruned to eliminate duplicates Z: 6 2.486 1.291 0.515 0.256 0.800 0.400 CB 0.939 Z: 7 4.144 1.593 0.724 0.720 1.000 0.333 CB 0.505 8 residues pruned to eliminate duplicates Z: 10 12.327 1.809 0.640 0.868 1.000 0.889 CB 1.012 8 residues pruned to eliminate duplicates Z: 9 9.937 1.933 0.760 0.893 0.875 0.750 CB 0.848 9 residues pruned to eliminate duplicates Z: 11 9.950 1.854 0.523 0.689 0.900 0.500 CB 1.041 10 residues pruned to eliminate duplicates Z: 10 8.811 1.794 0.239 0.816 1.000 0.333 CB 1.003 10 residues pruned to eliminate duplicates Z: 8 14.227 2.100 0.554 0.871 1.000 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 14.779 2.087 0.747 0.883 1.000 0.857 CB 1.108 8 residues pruned to eliminate duplicates Z: 15 14.137 2.107 0.181 0.837 0.929 0.714 CB 1.223 15 residues pruned to eliminate duplicates Z: 18 13.780 1.900 0.317 0.761 0.941 0.765 CB 1.125 18 residues pruned to eliminate duplicates Z: 16 17.562 2.078 0.349 0.822 1.000 0.800 CB 1.224 16 residues pruned to eliminate duplicates Z: 14 16.193 2.086 0.566 0.872 0.923 0.538 CB 1.086 14 residues pruned to eliminate duplicates Z: 12 16.360 2.166 0.421 0.858 0.909 0.636 CB 1.299 12 residues pruned to eliminate duplicates Z: 16 13.335 2.027 0.473 0.790 0.800 0.600 CB 1.117 16 residues pruned to eliminate duplicates Z: 17 18.737 2.013 0.518 0.847 0.938 0.500 CB 1.215 17 residues pruned to eliminate duplicates Z: 15 18.529 2.127 0.674 0.869 0.857 0.643 CB 1.186 15 residues pruned to eliminate duplicates Z: 15 12.746 2.028 0.397 0.800 0.786 0.357 CB 1.177 15 residues pruned to eliminate duplicates Z: 17 19.932 1.991 0.797 0.818 0.938 0.688 CB 1.127 17 residues pruned to eliminate duplicates Z: 13 17.284 2.123 0.792 0.879 0.917 0.500 CB 1.037 13 residues pruned to eliminate duplicates Z: 16 19.388 2.041 0.714 0.833 0.867 0.667 CB 1.239 17 residues pruned to eliminate duplicates Z: 16 21.405 2.074 0.866 0.885 0.933 0.600 CB 1.105 15 residues pruned to eliminate duplicates Z: 15 19.282 2.114 0.910 0.875 0.857 0.500 CB 1.083 15 residues pruned to eliminate duplicates Z: 13 20.257 2.153 0.420 0.763 0.917 0.750 CA 1.652 13 residues pruned to eliminate duplicates Z: 17 20.061 2.067 0.561 0.639 0.875 0.812 CB 1.560 17 residues pruned to eliminate duplicates Z: 19 24.797 2.060 0.679 0.686 1.000 0.833 CB 1.425 19 residues pruned to eliminate duplicates Z: 15 21.371 2.033 0.679 0.652 0.929 0.500 CA 1.564 15 residues pruned to eliminate duplicates Z: 13 31.112 2.211 0.966 0.885 0.917 0.583 CB 1.627 21 residues pruned to eliminate duplicates Z: 19 28.779 2.055 0.595 0.868 1.000 0.667 CA 1.513 19 residues pruned to eliminate duplicates Z: 13 29.129 2.227 1.123 0.769 0.917 0.667 CB 1.529 13 residues pruned to eliminate duplicates Z: 15 22.581 2.147 0.767 0.665 0.857 0.500 CB 1.594 15 residues pruned to eliminate duplicates Z: 20 27.640 2.037 0.709 0.828 0.947 0.684 CB 1.448 20 residues pruned to eliminate duplicates Z: 19 32.617 2.102 0.756 0.857 0.944 0.556 CB 1.625 19 residues pruned to eliminate duplicates Z: 22 28.353 1.988 0.805 0.836 0.952 0.810 CB 1.355 22 residues pruned to eliminate duplicates Z: 21 29.894 2.020 0.730 0.869 0.950 0.800 CB 1.471 21 residues pruned to eliminate duplicates Z: 22 30.901 2.020 0.789 0.851 0.952 0.714 CB 1.450 22 residues pruned to eliminate duplicates Z: 19 19.017 1.993 0.521 0.654 0.889 0.667 CB 1.442 19 residues pruned to eliminate duplicates Z: 17 25.670 2.139 0.647 0.716 1.000 0.688 CB 1.499 17 residues pruned to eliminate duplicates Z: 6 8.947 1.966 -0.012 0.851 1.000 1.000 CA 1.525 6 residues pruned to eliminate duplicates Z: 9 5.676 1.566 0.311 0.538 0.750 0.375 CB 1.255 9 residues pruned to eliminate duplicates Z: 11 17.683 2.005 0.850 0.664 0.900 0.600 CB 1.439 26 residues pruned to eliminate duplicates Z: 11 20.730 2.029 0.862 0.826 1.000 0.700 CA 1.309 11 residues pruned to eliminate duplicates Z: 12 16.859 1.838 0.627 0.806 0.909 0.727 CA 1.431 12 residues pruned to eliminate duplicates Z: 8 13.056 2.197 0.569 0.734 0.714 0.429 CB 1.625 8 residues pruned to eliminate duplicates Z: 12 13.157 1.919 0.688 0.580 0.818 0.455 CB 1.386 12 residues pruned to eliminate duplicates Z: 12 20.080 2.019 0.690 0.734 1.000 0.727 CA 1.438 12 residues pruned to eliminate duplicates Z: 6 2.026 1.650 0.263 0.317 0.600 0.400 CB 0.887 6 residues pruned to eliminate duplicates Z: 12 11.970 1.880 0.492 0.704 0.909 0.364 CA 1.176 12 residues pruned to eliminate duplicates Z: 10 7.078 1.859 0.384 0.353 0.889 0.333 CB 1.209 10 residues pruned to eliminate duplicates Z: 13 17.850 1.979 0.526 0.766 1.000 0.833 CB 1.348 13 residues pruned to eliminate duplicates Z: 13 11.620 1.903 0.474 0.768 0.917 0.583 CB 1.029 13 residues pruned to eliminate duplicates Z: 15 12.319 1.774 0.372 0.638 0.857 0.571 CB 1.387 15 residues pruned to eliminate duplicates Z: 17 9.742 1.677 0.402 0.508 0.812 0.562 CB 1.265 17 residues pruned to eliminate duplicates Z: 10 15.472 1.708 0.507 0.900 1.000 0.778 O 1.430 10 residues pruned to eliminate duplicates Z: 10 15.673 1.768 0.563 0.834 0.889 0.778 CA 1.595 10 residues pruned to eliminate duplicates Z: 12 15.412 1.769 0.595 0.668 0.909 0.545 CB 1.550 9 residues pruned to eliminate duplicates Z: 11 12.796 1.793 0.439 0.788 0.900 0.600 CA 1.353 11 residues pruned to eliminate duplicates Z: 14 14.974 1.777 0.480 0.686 0.923 0.846 CB 1.443 14 residues pruned to eliminate duplicates Z: 11 15.476 1.799 0.734 0.720 0.900 0.600 CB 1.429 11 residues pruned to eliminate duplicates Z: 11 9.675 1.754 0.483 0.605 0.900 0.300 CA 1.183 11 residues pruned to eliminate duplicates Z: 10 16.685 1.796 0.810 0.693 0.889 0.667 CA 1.614 11 residues pruned to eliminate duplicates Z: 9 15.858 1.867 0.836 0.746 1.000 0.875 CA 1.312 9 residues pruned to eliminate duplicates Z: 7 2.694 1.543 0.480 0.235 0.500 0.167 N 1.310 Z: 20 23.937 2.005 0.647 0.874 0.947 0.842 CA 1.278 20 residues pruned to eliminate duplicates Z: 18 32.296 2.156 0.678 0.886 1.000 0.706 CB 1.562 18 residues pruned to eliminate duplicates Z: 16 26.007 2.134 0.727 0.757 0.933 0.400 CA 1.553 16 residues pruned to eliminate duplicates Z: 18 29.322 2.123 0.698 0.841 0.941 0.647 CA 1.564 18 residues pruned to eliminate duplicates Z: 19 29.205 2.084 0.728 0.832 0.944 0.611 CB 1.520 19 residues pruned to eliminate duplicates Z: 16 31.425 2.131 0.998 0.783 0.933 0.333 CB 1.591 16 residues pruned to eliminate duplicates Z: 20 29.490 2.090 0.730 0.802 0.947 0.368 CA 1.516 20 residues pruned to eliminate duplicates Z: 19 28.922 2.103 0.730 0.841 0.889 0.611 CA 1.572 19 residues pruned to eliminate duplicates Z: 16 37.022 2.197 0.902 0.834 1.000 0.400 CB 1.715 16 residues pruned to eliminate duplicates Z: 21 30.121 2.023 0.811 0.766 0.950 0.550 CB 1.528 21 residues pruned to eliminate duplicates Z: 19 35.443 2.096 0.968 0.862 0.944 0.389 CA 1.575 19 residues pruned to eliminate duplicates Z: 19 27.148 2.067 0.983 0.831 0.833 0.500 CB 1.408 19 residues pruned to eliminate duplicates Z: 19 31.937 2.091 1.050 0.833 0.833 0.500 CB 1.581 19 residues pruned to eliminate duplicates Z: 20 36.105 1.986 1.154 0.897 0.947 0.474 CB 1.463 19 residues pruned to eliminate duplicates Z: 19 28.781 2.064 0.839 0.875 0.889 0.556 CB 1.462 20 residues pruned to eliminate duplicates Z: 19 37.561 2.095 1.043 0.911 0.944 0.333 CB 1.552 19 residues pruned to eliminate duplicates Z: 12 15.917 1.709 0.808 0.768 1.000 0.455 CA 1.225 12 residues pruned to eliminate duplicates Z: 10 16.202 2.026 0.230 0.840 1.000 0.556 CB 1.617 10 residues pruned to eliminate duplicates Z: 12 13.793 1.864 0.206 0.723 1.000 0.727 CB 1.512 12 residues pruned to eliminate duplicates Z: 14 11.162 1.732 0.314 0.670 1.000 0.538 N 1.163 14 residues pruned to eliminate duplicates Z: 12 12.433 1.750 0.319 0.667 1.000 0.727 CB 1.391 12 residues pruned to eliminate duplicates Z: 8 16.029 2.058 0.633 0.746 0.857 0.429 N 1.688 8 residues pruned to eliminate duplicates Z: 9 13.414 1.971 0.337 0.815 0.875 0.375 N 1.565 9 residues pruned to eliminate duplicates Z: 15 10.307 1.702 0.362 0.524 0.857 0.500 CB 1.354 15 residues pruned to eliminate duplicates Z: 12 13.584 1.891 0.529 0.693 0.909 0.545 CB 1.306 12 residues pruned to eliminate duplicates Z: 8 4.562 1.744 0.048 0.376 0.857 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 6 2.626 1.600 0.839 0.285 0.600 0.200 CB 0.847 4 residues pruned to eliminate duplicates Z: 6 3.615 1.501 0.201 0.421 0.800 0.400 CB 1.216 7 residues pruned to eliminate duplicates Z: 6 4.065 1.698 0.773 0.380 0.800 0.600 CB 0.858 3 residues pruned to eliminate duplicates Z: 6 2.669 1.318 0.371 0.419 0.800 0.400 CA 0.899 Z: 13 23.873 2.120 1.004 0.831 0.833 0.500 CA 1.463 13 residues pruned to eliminate duplicates Z: 14 27.726 2.039 1.005 0.852 0.923 0.692 CA 1.507 13 residues pruned to eliminate duplicates Z: 20 28.142 1.996 0.645 0.865 0.947 0.684 CA 1.521 20 residues pruned to eliminate duplicates Z: 19 27.592 2.019 0.599 0.848 1.000 0.722 CA 1.494 19 residues pruned to eliminate duplicates Z: 12 25.880 2.140 1.029 0.785 0.909 0.364 CA 1.539 12 residues pruned to eliminate duplicates Z: 20 26.023 1.990 0.637 0.832 0.947 0.421 CA 1.452 20 residues pruned to eliminate duplicates Z: 18 24.826 2.010 0.800 0.752 0.882 0.353 CA 1.506 18 residues pruned to eliminate duplicates Z: 21 23.921 1.957 0.588 0.793 0.950 0.700 CA 1.401 21 residues pruned to eliminate duplicates Z: 18 29.366 2.031 0.734 0.901 1.000 0.647 CA 1.443 18 residues pruned to eliminate duplicates Z: 20 25.688 1.984 0.619 0.869 0.895 0.632 CA 1.497 20 residues pruned to eliminate duplicates Z: 18 29.295 2.087 0.791 0.849 0.941 0.706 CA 1.497 18 residues pruned to eliminate duplicates Z: 18 36.778 2.106 0.912 0.886 1.000 0.471 CA 1.598 20 residues pruned to eliminate duplicates Z: 19 28.418 2.027 0.609 0.881 1.000 0.833 CB 1.487 19 residues pruned to eliminate duplicates Z: 16 27.717 2.084 0.636 0.829 1.000 0.533 CA 1.580 16 residues pruned to eliminate duplicates Z: 19 18.182 1.888 0.599 0.644 0.833 0.556 N 1.489 19 residues pruned to eliminate duplicates Z: 18 15.521 1.937 0.413 0.650 0.824 0.412 CB 1.453 18 residues pruned to eliminate duplicates Z: 18 17.559 1.910 0.715 0.595 0.824 0.412 CB 1.442 18 residues pruned to eliminate duplicates Z: 19 10.601 1.783 0.358 0.384 0.944 0.500 CB 1.236 19 residues pruned to eliminate duplicates Z: 19 9.042 1.759 0.278 0.406 0.889 0.611 CB 1.177 19 residues pruned to eliminate duplicates Z: 20 11.557 1.756 0.461 0.381 0.947 0.579 CB 1.238 24 residues pruned to eliminate duplicates Z: 6 5.046 1.690 0.447 0.329 1.000 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 17 10.560 1.850 0.333 0.397 0.875 0.438 CB 1.365 17 residues pruned to eliminate duplicates Z: 6 2.433 1.344 0.503 0.364 0.800 0.200 N 0.780 6 residues pruned to eliminate duplicates Z: 19 11.621 1.809 0.435 0.469 0.833 0.611 CB 1.306 19 residues pruned to eliminate duplicates Z: 11 8.804 1.529 0.350 0.687 1.000 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 8 6.834 1.716 -0.014 0.855 1.000 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 7 6.426 1.821 -0.045 0.754 0.833 0.667 CB 1.445 9 residues pruned to eliminate duplicates Z: 11 11.126 1.543 0.320 0.806 1.000 0.500 CB 1.322 9 residues pruned to eliminate duplicates Z: 7 7.182 1.769 0.240 0.775 0.833 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 9 8.813 1.643 0.219 0.696 1.000 0.375 CB 1.301 9 residues pruned to eliminate duplicates Z: 10 7.871 1.644 0.466 0.507 0.889 0.333 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 8.578 1.737 0.653 0.805 1.000 0.400 CB 1.024 6 residues pruned to eliminate duplicates Z: 9 7.825 1.560 0.723 0.685 0.875 0.750 CB 0.993 9 residues pruned to eliminate duplicates Z: 12 5.631 1.631 -0.017 0.543 0.909 0.636 CA 1.117 12 residues pruned to eliminate duplicates Z: 11 8.063 1.822 -0.075 0.606 1.000 0.700 CB 1.368 11 residues pruned to eliminate duplicates Z: 10 10.866 1.856 0.268 0.648 1.000 0.778 CA 1.342 10 residues pruned to eliminate duplicates Z: 21 10.564 1.662 0.407 0.456 0.850 0.400 CB 1.243 21 residues pruned to eliminate duplicates Z: 10 10.639 1.874 0.238 0.665 1.000 0.778 CA 1.312 10 residues pruned to eliminate duplicates Z: 11 9.231 1.831 0.132 0.591 1.000 0.800 CA 1.291 11 residues pruned to eliminate duplicates Z: 27 11.861 1.729 0.524 0.440 0.769 0.423 CB 1.221 27 residues pruned to eliminate duplicates Z: 18 9.951 1.751 0.490 0.494 0.882 0.588 CA 1.055 18 residues pruned to eliminate duplicates Z: 18 8.928 1.766 0.201 0.502 0.882 0.412 CB 1.155 18 residues pruned to eliminate duplicates Z: 24 14.600 1.761 0.466 0.497 0.913 0.609 CB 1.295 24 residues pruned to eliminate duplicates Z: 10 4.421 1.751 0.213 0.755 0.889 0.778 CB 0.622 10 residues pruned to eliminate duplicates Z: 27 17.485 1.895 0.323 0.679 0.923 0.808 CB 1.257 27 residues pruned to eliminate duplicates Z: 12 13.349 1.839 0.468 0.799 0.909 0.636 CB 1.262 12 residues pruned to eliminate duplicates Z: 27 17.802 1.923 0.272 0.672 0.962 0.769 CB 1.267 27 residues pruned to eliminate duplicates Z: 14 13.028 1.767 0.326 0.832 1.000 0.692 CB 1.158 14 residues pruned to eliminate duplicates Z: 12 11.278 1.891 0.513 0.734 0.909 0.545 CB 1.060 12 residues pruned to eliminate duplicates 317 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 11 D: 12 E: 6 F: 8 G: 10 H: 13 I: 8 J: 18 K: 7 L: 21 M: 11 N: 16 O: 19 P: 11 Q: 22 R: 19 S: 18 T: 19 U: 11 V: 28 W: 16 CC for partial structure against native data = 25.40 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.420, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3188 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 612 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 28.381 2.037 0.922 0.929 0.944 0.778 CA 1.265 B: 15 31.726 2.116 0.905 0.913 1.000 0.714 CA 1.488 19 residues pruned to eliminate duplicates C: 13 5.788 1.700 0.129 0.312 0.833 0.333 CB 1.287 D: 11 12.442 1.825 0.596 0.678 0.900 0.400 CB 1.274 E: 6 7.478 2.129 0.010 0.547 0.800 0.600 CB 1.855 F: 10 16.931 2.034 0.160 0.891 1.000 0.778 CB 1.719 G: 14 18.774 1.930 0.604 0.816 0.923 0.615 CA 1.385 H: 12 12.855 2.036 0.223 0.864 1.000 0.909 CB 1.141 I: 20 24.741 1.938 0.533 0.891 0.947 0.789 CA 1.449 13 residues pruned to eliminate duplicates J: 11 21.950 2.035 0.618 0.865 1.000 0.900 CA 1.544 K: 14 15.589 1.926 0.654 0.824 0.923 0.615 CB 1.111 13 residues pruned to eliminate duplicates L: 14 18.722 1.927 0.595 0.856 0.923 0.538 CA 1.349 M: 9 16.860 2.048 0.434 0.869 1.000 0.625 N 1.483 9 residues pruned to eliminate duplicates N: 10 24.386 2.202 0.694 0.893 1.000 0.778 CA 1.565 10 residues pruned to eliminate duplicates O: 19 21.132 1.958 0.463 0.868 0.889 0.722 CB 1.430 13 residues pruned to eliminate duplicates P: 15 7.918 1.637 0.467 0.387 0.929 0.357 CB 1.070 Q: 18 22.544 1.911 0.656 0.843 1.000 0.647 CA 1.287 18 residues pruned to eliminate duplicates R: 12 14.688 1.924 0.407 0.808 1.000 0.727 CA 1.251 S: 19 11.076 1.822 0.349 0.432 0.944 0.444 CB 1.207 T: 17 24.000 1.993 0.697 0.859 0.875 0.688 CB 1.491 20 residues pruned to eliminate duplicates U: 9 13.038 1.799 0.237 0.848 1.000 0.750 N 1.537 9 residues pruned to eliminate duplicates V: 16 22.081 1.940 0.743 0.862 0.933 0.733 CA 1.326 17 residues pruned to eliminate duplicates W: 11 12.830 1.933 0.443 0.834 1.000 0.800 CB 1.091 9 residues pruned to eliminate duplicates X: 14 24.538 2.154 0.575 0.906 1.000 0.846 CA 1.427 14 residues pruned to eliminate duplicates Y: 19 10.995 1.742 0.460 0.352 0.944 0.500 CB 1.266 20 residues pruned to eliminate duplicates Z: 13 16.027 1.869 0.502 0.792 1.000 0.583 CB 1.275 13 residues pruned to eliminate duplicates Z: 17 23.393 2.086 0.535 0.923 1.000 0.812 CA 1.283 17 residues pruned to eliminate duplicates Z: 19 21.036 1.952 0.325 0.880 1.000 0.889 CA 1.389 19 residues pruned to eliminate duplicates Z: 19 25.434 1.949 0.505 0.884 1.000 0.611 CA 1.477 17 residues pruned to eliminate duplicates Z: 15 21.711 2.054 0.516 0.887 1.000 1.000 CA 1.344 15 residues pruned to eliminate duplicates Z: 7 4.855 1.726 0.406 0.519 0.833 0.833 CA 0.962 Z: 8 5.420 1.625 0.505 0.805 0.857 0.571 CB 0.749 Z: 20 26.309 1.867 0.803 0.908 0.895 0.737 CB 1.423 19 residues pruned to eliminate duplicates Z: 6 6.829 1.817 0.339 0.538 1.000 0.600 CB 1.209 Z: 8 4.480 1.768 -0.152 0.428 1.000 0.429 CB 1.217 Z: 6 8.477 1.927 0.514 0.472 1.000 1.000 CA 1.336 7 residues pruned to eliminate duplicates Z: 20 31.011 1.974 1.064 0.881 0.947 0.526 CB 1.335 19 residues pruned to eliminate duplicates Z: 8 8.425 1.805 0.656 0.750 0.714 0.429 CA 1.194 8 residues pruned to eliminate duplicates Z: 18 13.217 1.868 0.373 0.383 0.941 0.471 CB 1.505 18 residues pruned to eliminate duplicates Z: 12 8.992 1.836 0.252 0.471 0.909 0.636 CA 1.337 12 residues pruned to eliminate duplicates Z: 8 5.156 1.768 -0.079 0.432 1.000 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 14 17.323 1.958 0.578 0.790 0.846 0.692 CA 1.424 15 residues pruned to eliminate duplicates Z: 11 14.217 1.819 0.638 0.889 1.000 0.900 CA 1.086 Z: 15 13.297 1.692 0.530 0.736 0.929 0.571 CA 1.196 12 residues pruned to eliminate duplicates Z: 17 8.799 1.814 0.235 0.387 0.875 0.562 CB 1.266 17 residues pruned to eliminate duplicates Z: 14 16.238 1.781 0.591 0.826 1.000 0.846 CB 1.199 13 residues pruned to eliminate duplicates Z: 11 16.823 1.915 0.661 0.881 0.900 0.800 CA 1.346 12 residues pruned to eliminate duplicates Z: 11 14.243 1.829 0.479 0.850 1.000 0.800 CB 1.233 Z: 16 18.647 2.016 0.713 0.889 0.867 0.667 CA 1.158 16 residues pruned to eliminate duplicates Z: 8 8.138 1.812 0.297 0.644 0.857 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 19 24.691 2.021 0.461 0.907 0.944 0.833 CA 1.484 19 residues pruned to eliminate duplicates Z: 6 7.426 1.821 0.500 0.463 1.000 0.600 CA 1.262 6 residues pruned to eliminate duplicates Z: 7 9.303 1.646 0.656 0.705 0.833 0.667 CA 1.388 4 residues pruned to eliminate duplicates Z: 20 30.485 1.976 0.744 0.910 1.000 0.737 CB 1.439 20 residues pruned to eliminate duplicates Z: 20 23.418 1.984 0.320 0.917 0.947 0.842 CB 1.528 20 residues pruned to eliminate duplicates Z: 8 8.102 1.869 0.495 0.863 0.857 0.714 CB 0.938 8 residues pruned to eliminate duplicates Z: 12 21.137 1.897 0.726 0.882 1.000 0.818 CA 1.408 13 residues pruned to eliminate duplicates Z: 12 13.926 1.931 0.534 0.810 0.909 0.727 CB 1.190 12 residues pruned to eliminate duplicates Z: 19 28.354 1.931 0.806 0.899 1.000 0.444 CB 1.369 19 residues pruned to eliminate duplicates Z: 7 3.158 1.898 0.846 0.896 1.000 1.000 CB 0.264 Z: 10 11.091 1.862 0.513 0.909 0.889 0.556 CB 1.048 10 residues pruned to eliminate duplicates Z: 8 9.025 1.798 0.177 0.882 1.000 0.714 CB 1.166 7 residues pruned to eliminate duplicates Z: 12 6.983 1.885 0.281 0.274 0.909 0.455 CB 1.238 Z: 8 4.452 1.648 0.183 0.775 0.857 0.429 CA 0.789 8 residues pruned to eliminate duplicates Z: 9 7.904 1.796 0.165 0.667 1.000 0.875 CB 1.145 Z: 13 20.312 1.814 0.900 0.793 1.000 0.500 CB 1.316 13 residues pruned to eliminate duplicates Z: 6 9.280 2.094 0.030 0.627 1.000 0.600 CB 1.706 6 residues pruned to eliminate duplicates Z: 14 17.219 1.962 0.286 0.893 0.923 0.615 CB 1.472 14 residues pruned to eliminate duplicates Z: 17 22.162 2.102 0.567 0.908 0.938 0.812 CA 1.275 17 residues pruned to eliminate duplicates Z: 9 4.333 1.622 0.179 0.498 0.750 0.625 CB 1.069 Z: 7 3.767 1.699 0.048 0.565 0.833 0.500 CB 0.973 Z: 15 16.203 1.992 0.622 0.883 0.929 0.786 CB 1.044 14 residues pruned to eliminate duplicates Z: 20 24.312 1.961 0.391 0.913 1.000 0.895 CA 1.447 20 residues pruned to eliminate duplicates Z: 7 6.442 1.696 0.306 0.702 1.000 0.667 CB 0.988 Z: 15 17.096 1.881 0.569 0.835 0.857 0.714 CB 1.353 15 residues pruned to eliminate duplicates Z: 20 25.946 1.935 0.472 0.911 1.000 0.842 CA 1.481 20 residues pruned to eliminate duplicates Z: 14 10.328 1.862 0.241 0.498 1.000 0.462 CB 1.242 Z: 14 12.865 2.020 0.348 0.850 0.923 0.769 CB 1.052 14 residues pruned to eliminate duplicates Z: 9 10.596 1.765 0.274 0.703 1.000 0.625 CA 1.385 9 residues pruned to eliminate duplicates Z: 10 5.615 1.839 0.132 0.446 0.778 0.333 CA 1.222 7 residues pruned to eliminate duplicates Z: 7 11.970 1.454 1.199 0.855 1.000 1.000 N 1.127 7 residues pruned to eliminate duplicates Z: 12 15.546 1.913 0.562 0.885 1.000 0.727 CA 1.132 12 residues pruned to eliminate duplicates Z: 19 29.009 1.989 0.908 0.887 0.944 0.667 CB 1.375 19 residues pruned to eliminate duplicates Z: 13 9.779 1.694 0.566 0.715 0.833 0.417 N 1.051 13 residues pruned to eliminate duplicates Z: 7 5.790 1.634 0.051 0.766 0.833 0.667 CA 1.304 Z: 12 12.658 1.610 0.282 0.906 0.909 0.727 CB 1.447 Z: 6 2.508 1.502 0.561 0.465 0.600 0.600 CB 0.827 Z: 10 10.011 1.886 0.267 0.518 0.889 0.556 CA 1.542 13 residues pruned to eliminate duplicates Z: 7 8.065 1.741 0.549 0.387 1.000 0.667 N 1.377 6 residues pruned to eliminate duplicates Z: 12 13.660 1.806 0.368 0.836 1.000 0.818 CA 1.248 12 residues pruned to eliminate duplicates Z: 9 4.513 1.586 0.355 0.752 1.000 0.625 CB 0.593 9 residues pruned to eliminate duplicates Z: 16 23.425 2.016 1.018 0.867 0.933 0.800 CA 1.165 16 residues pruned to eliminate duplicates Z: 7 5.594 1.688 0.272 0.540 0.833 0.667 CB 1.227 6 residues pruned to eliminate duplicates Z: 10 6.742 1.577 0.402 0.778 0.889 0.556 CB 0.895 7 residues pruned to eliminate duplicates Z: 12 4.452 1.526 0.636 0.277 0.818 0.364 CB 0.846 5 residues pruned to eliminate duplicates Z: 7 6.651 1.648 0.313 0.462 1.000 0.500 CB 1.304 Z: 6 4.865 2.037 -0.294 0.712 0.800 0.600 N 1.561 6 residues pruned to eliminate duplicates Z: 6 4.890 1.384 0.089 0.856 1.000 1.000 O 1.070 Z: 7 3.285 1.598 -0.173 0.558 0.833 0.667 CA 1.150 Z: 13 11.299 1.731 0.390 0.839 0.917 0.833 CA 1.105 13 residues pruned to eliminate duplicates Z: 6 5.703 1.528 0.442 0.663 0.800 0.400 CB 1.243 4 residues pruned to eliminate duplicates Z: 11 11.635 1.693 0.280 0.860 1.000 0.900 CA 1.248 11 residues pruned to eliminate duplicates Z: 8 4.117 1.583 0.460 0.526 0.857 0.429 CB 0.766 Z: 19 10.676 1.816 0.328 0.417 0.833 0.389 CB 1.365 17 residues pruned to eliminate duplicates Z: 10 2.771 1.671 -0.150 0.527 0.889 0.889 CB 0.713 Z: 14 3.432 1.467 0.158 0.232 0.923 0.538 CB 0.828 Z: 6 7.579 1.903 0.133 0.581 1.000 0.600 CB 1.453 7 residues pruned to eliminate duplicates Z: 11 19.056 2.125 0.539 0.896 1.000 0.800 CA 1.320 11 residues pruned to eliminate duplicates Z: 13 21.058 2.037 0.433 0.929 1.000 1.000 CB 1.457 13 residues pruned to eliminate duplicates Z: 17 26.616 1.968 0.575 0.882 1.000 0.875 CB 1.553 17 residues pruned to eliminate duplicates Z: 7 5.432 1.737 0.397 0.557 1.000 0.667 CB 0.865 7 residues pruned to eliminate duplicates Z: 8 6.605 1.719 0.265 0.511 0.857 0.714 O 1.325 Z: 19 24.164 1.971 0.586 0.839 0.944 0.556 CB 1.440 19 residues pruned to eliminate duplicates Z: 8 7.176 1.635 0.257 0.640 0.857 0.429 CB 1.351 Z: 9 12.745 2.024 0.015 0.925 1.000 1.000 N 1.540 9 residues pruned to eliminate duplicates Z: 6 6.376 2.108 -0.319 0.733 1.000 0.800 CB 1.611 6 residues pruned to eliminate duplicates Z: 16 6.705 1.623 0.626 0.314 0.733 0.400 N 1.099 15 residues pruned to eliminate duplicates Z: 12 17.523 1.979 0.376 0.864 1.000 0.818 CA 1.423 12 residues pruned to eliminate duplicates Z: 10 17.459 2.054 0.307 0.854 1.000 0.889 CB 1.601 10 residues pruned to eliminate duplicates Z: 7 4.948 1.702 0.148 0.352 1.000 0.500 O 1.214 7 1.798 1.343 0.162 0.287 0.667 0.500 CB 0.897 ? Z: 9 12.802 2.108 0.366 0.921 1.000 1.000 CB 1.106 9 residues pruned to eliminate duplicates Z: 13 19.506 2.105 0.751 0.749 0.833 0.500 CA 1.468 13 residues pruned to eliminate duplicates Z: 8 8.294 1.598 0.371 0.792 0.857 0.571 CA 1.292 6 residues pruned to eliminate duplicates Z: 12 17.255 1.815 0.638 0.846 1.000 0.818 CA 1.301 12 residues pruned to eliminate duplicates Z: 9 11.668 2.004 0.389 0.727 1.000 0.750 CB 1.208 9 residues pruned to eliminate duplicates Z: 9 7.971 1.742 0.125 0.824 1.000 0.750 CB 1.086 8 residues pruned to eliminate duplicates Z: 14 13.941 1.990 0.798 0.853 0.769 0.769 CB 1.038 12 residues pruned to eliminate duplicates Z: 18 9.232 1.778 0.285 0.536 0.824 0.529 CB 1.150 10 residues pruned to eliminate duplicates Z: 25 9.677 1.702 0.437 0.355 0.833 0.417 CB 1.133 25 residues pruned to eliminate duplicates Z: 15 15.523 1.965 0.726 0.858 0.857 0.643 CB 1.051 15 residues pruned to eliminate duplicates Z: 8 9.649 1.810 0.333 0.837 1.000 0.857 CB 1.131 8 residues pruned to eliminate duplicates Z: 6 3.291 1.500 0.642 0.339 0.600 0.400 N 1.187 Z: 18 32.759 2.079 0.861 0.910 1.000 0.706 CA 1.457 15 residues pruned to eliminate duplicates Z: 14 6.212 1.600 0.246 0.408 0.846 0.538 N 1.125 Z: 6 3.541 1.627 0.001 0.418 0.800 0.200 N 1.325 Z: 8 5.945 1.773 0.302 0.620 1.000 0.714 CB 0.870 10 residues pruned to eliminate duplicates Z: 6 3.208 1.680 0.074 0.320 0.800 0.200 CB 1.212 Z: 9 7.239 1.636 0.534 0.493 0.875 0.750 CB 1.173 Z: 6 2.970 1.569 0.423 0.437 0.800 0.600 CB 0.794 Z: 7 14.231 1.830 0.666 0.803 1.000 0.833 CB 1.462 7 residues pruned to eliminate duplicates Z: 8 3.464 1.674 0.172 0.438 0.857 0.571 CB 0.830 Z: 7 2.626 1.519 -0.102 0.513 0.833 0.667 CB 0.931 Z: 8 8.207 1.663 0.305 0.842 1.000 0.571 CB 1.064 8 residues pruned to eliminate duplicates Z: 9 5.790 1.562 0.426 0.519 0.750 0.625 N 1.202 9 residues pruned to eliminate duplicates Z: 8 5.107 1.629 0.411 0.421 0.714 0.429 CB 1.276 8 residues pruned to eliminate duplicates Z: 16 13.720 1.878 0.455 0.401 1.000 0.667 CB 1.439 16 residues pruned to eliminate duplicates Z: 11 12.424 1.727 0.353 0.837 0.900 0.800 CA 1.397 11 residues pruned to eliminate duplicates Z: 18 27.895 2.101 0.954 0.889 0.824 0.529 CA 1.441 18 residues pruned to eliminate duplicates Z: 16 16.992 1.949 0.572 0.871 0.933 0.733 CB 1.119 16 residues pruned to eliminate duplicates Z: 8 5.884 1.438 0.365 0.694 1.000 0.714 CB 0.949 Z: 9 5.361 1.455 0.425 0.418 0.875 0.625 CB 1.138 9 residues pruned to eliminate duplicates Z: 6 8.792 2.076 -0.025 0.851 1.000 0.800 CB 1.437 Z: 10 8.520 1.633 0.073 0.888 1.000 1.000 CB 1.168 10 residues pruned to eliminate duplicates Z: 7 6.777 1.663 0.697 0.836 0.833 0.833 CB 0.881 7 residues pruned to eliminate duplicates Z: 19 28.253 1.999 0.844 0.902 0.889 0.556 CB 1.450 19 residues pruned to eliminate duplicates Z: 7 3.449 1.606 0.243 0.506 0.833 0.667 CB 0.842 Z: 6 2.588 1.707 0.293 0.675 0.800 0.600 CB 0.558 6 residues pruned to eliminate duplicates Z: 13 7.713 1.673 0.322 0.427 0.833 0.500 N 1.303 13 residues pruned to eliminate duplicates Z: 11 12.330 1.767 0.251 0.805 1.000 0.700 CA 1.352 11 residues pruned to eliminate duplicates Z: 6 3.874 1.234 0.240 0.580 1.000 0.600 N 1.048 Z: 7 5.958 1.812 0.056 0.785 0.833 0.500 CA 1.187 7 residues pruned to eliminate duplicates Z: 7 4.202 1.603 0.403 0.513 0.833 0.667 CB 0.903 7 residues pruned to eliminate duplicates Z: 11 9.461 1.815 0.371 0.521 0.800 0.500 N 1.472 12 residues pruned to eliminate duplicates Z: 7 9.428 1.441 0.568 0.837 1.000 0.667 N 1.275 7 residues pruned to eliminate duplicates Z: 7 4.701 1.484 0.335 0.854 1.000 0.667 CB 0.715 Z: 8 4.766 1.772 0.082 0.495 0.857 0.571 CB 1.102 Z: 17 24.220 1.980 0.690 0.838 0.938 0.688 CA 1.443 17 residues pruned to eliminate duplicates Z: 8 4.166 1.640 0.268 0.408 0.857 0.429 CB 0.973 Z: 6 2.236 1.854 0.310 0.873 1.000 0.800 CB 0.300 6 residues pruned to eliminate duplicates Z: 8 12.862 1.880 0.623 0.851 0.857 0.714 CB 1.376 8 residues pruned to eliminate duplicates Z: 9 5.448 1.565 0.381 0.356 0.875 0.625 CB 1.190 4 residues pruned to eliminate duplicates Z: 9 2.852 1.356 0.351 0.303 0.875 0.375 N 0.783 Z: 6 4.440 1.569 0.285 0.646 1.000 0.800 CB 0.859 7 residues pruned to eliminate duplicates 6 1.709 1.395 0.669 0.493 0.600 0.600 CB 0.551 ? Z: 14 11.912 1.706 0.237 0.700 1.000 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 8 5.429 1.534 0.480 0.437 0.857 0.429 CA 1.125 Z: 7 5.516 1.708 0.222 0.874 0.833 0.667 CB 0.942 Z: 10 22.024 2.253 0.419 0.892 1.000 0.778 CB 1.649 10 residues pruned to eliminate duplicates Z: 23 12.722 1.863 0.238 0.547 0.909 0.682 CA 1.236 25 residues pruned to eliminate duplicates Z: 13 19.982 1.947 0.521 0.836 1.000 0.750 CB 1.458 13 residues pruned to eliminate duplicates Z: 12 18.502 1.767 0.950 0.882 1.000 0.636 CA 1.172 12 residues pruned to eliminate duplicates Z: 10 3.647 1.505 0.238 0.322 0.667 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 13 3.629 1.692 0.003 0.207 0.750 0.333 CB 1.165 Z: 18 9.908 1.603 0.271 0.541 0.882 0.353 CB 1.284 18 residues pruned to eliminate duplicates Z: 9 8.590 1.814 0.236 0.725 0.875 0.750 N 1.264 9 residues pruned to eliminate duplicates Z: 15 10.098 1.872 0.268 0.839 1.000 0.714 CB 0.849 15 residues pruned to eliminate duplicates Z: 8 3.129 1.322 0.374 0.316 0.714 0.429 C 1.118 Z: 9 7.108 1.495 0.852 0.528 0.875 0.500 CB 1.009 Z: 6 2.999 1.522 0.549 0.431 0.800 0.800 CB 0.764 Z: 8 5.929 1.678 0.530 0.717 0.857 0.571 CB 0.837 7 residues pruned to eliminate duplicates Z: 17 10.515 1.845 0.221 0.412 0.938 0.625 CB 1.366 17 residues pruned to eliminate duplicates Z: 6 3.436 1.136 0.196 0.751 1.000 0.600 C 0.903 Z: 11 13.021 1.636 0.305 0.869 1.000 0.900 CA 1.409 11 residues pruned to eliminate duplicates Z: 11 5.370 1.479 0.251 0.384 0.900 0.700 CA 1.155 Z: 9 3.983 1.387 0.518 0.278 0.875 0.375 N 0.983 11 residues pruned to eliminate duplicates Z: 7 4.458 1.668 0.027 0.563 0.833 0.333 CB 1.200 6 residues pruned to eliminate duplicates Z: 9 15.773 1.811 1.174 0.753 0.875 0.500 CA 1.291 9 residues pruned to eliminate duplicates Z: 8 3.810 1.859 0.072 0.665 0.714 0.571 CB 0.868 Z: 14 17.387 1.959 0.540 0.871 0.923 0.923 CB 1.263 14 residues pruned to eliminate duplicates Z: 13 9.243 1.782 0.362 0.546 1.000 0.417 CB 1.052 13 residues pruned to eliminate duplicates Z: 11 13.356 1.941 0.503 0.870 0.900 0.800 CA 1.174 11 residues pruned to eliminate duplicates Z: 8 10.925 1.970 0.556 0.858 1.000 0.571 CB 0.992 8 residues pruned to eliminate duplicates Z: 8 4.981 1.604 0.165 0.426 0.857 0.714 CB 1.270 Z: 19 12.260 1.870 0.343 0.430 0.944 0.611 CB 1.309 19 residues pruned to eliminate duplicates Z: 7 2.701 1.307 0.687 0.260 0.667 0.500 N 0.988 Z: 11 7.044 1.909 0.344 0.877 1.000 0.900 CB 0.630 11 residues pruned to eliminate duplicates Z: 6 3.091 1.787 0.503 0.272 0.600 0.400 CB 1.111 6 residues pruned to eliminate duplicates Z: 17 7.923 1.758 0.334 0.321 0.750 0.500 CB 1.372 11 residues pruned to eliminate duplicates Z: 7 3.777 1.603 0.371 0.369 0.667 0.167 N 1.212 Z: 6 2.637 1.621 0.354 0.224 0.800 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 6 3.040 1.289 0.380 0.608 0.800 0.600 N 0.862 Z: 15 12.947 1.904 0.266 0.905 1.000 0.857 CB 1.022 15 residues pruned to eliminate duplicates Z: 6 3.594 1.813 0.265 0.481 0.600 0.400 CB 1.191 6 residues pruned to eliminate duplicates Z: 6 2.160 1.124 0.553 0.686 0.800 0.800 CB 0.583 Z: 15 13.432 1.836 0.480 0.827 0.786 0.643 CB 1.267 15 residues pruned to eliminate duplicates Z: 7 5.080 1.603 0.599 0.571 0.833 0.500 CB 0.907 7 residues pruned to eliminate duplicates Z: 10 2.409 1.296 0.212 0.351 0.667 0.222 N 0.901 Z: 7 5.059 1.724 0.375 0.587 0.833 0.500 CB 0.962 6 1.645 0.950 0.093 0.681 0.800 0.800 O 0.750 ? 7 1.717 1.583 -0.204 0.442 1.000 0.667 CB 0.591 ? 6 1.477 1.477 0.239 0.278 0.600 0.600 N 0.774 ? Z: 14 11.774 1.744 0.441 0.776 0.923 0.538 CB 1.103 14 residues pruned to eliminate duplicates Z: 9 5.019 1.533 0.174 0.563 0.875 0.750 CB 1.060 Z: 8 2.738 1.594 -0.147 0.465 1.000 0.429 CB 0.788 6 residues pruned to eliminate duplicates Z: 15 9.537 1.880 0.454 0.741 0.929 0.571 CB 0.809 15 residues pruned to eliminate duplicates Z: 15 7.992 1.610 0.483 0.392 1.000 0.643 CB 1.003 15 residues pruned to eliminate duplicates Z: 12 4.186 1.492 0.216 0.266 0.818 0.636 CB 1.109 11 residues pruned to eliminate duplicates Z: 11 11.044 1.673 0.594 0.707 0.900 0.600 CB 1.206 11 residues pruned to eliminate duplicates 6 0.993 1.306 0.144 0.388 0.800 0.400 CB 0.419 ? Z: 7 2.687 1.290 0.290 0.386 1.000 0.500 CB 0.744 Z: 8 8.931 1.859 0.050 0.867 1.000 0.714 CB 1.265 8 residues pruned to eliminate duplicates Z: 8 6.127 1.533 0.382 0.417 1.000 0.286 CB 1.192 Z: 7 2.694 1.397 0.016 0.408 0.833 0.500 CB 1.024 Z: 13 25.017 2.129 0.685 0.858 1.000 0.750 CA 1.483 13 residues pruned to eliminate duplicates Z: 6 3.335 1.476 0.713 0.306 0.600 0.600 CA 1.220 Z: 11 16.629 1.919 0.847 0.736 0.900 0.500 CA 1.335 11 residues pruned to eliminate duplicates Z: 10 2.241 1.321 0.416 0.216 0.556 0.222 CA 1.004 Z: 6 3.547 1.589 0.666 0.296 0.800 0.800 CB 0.941 Z: 6 3.594 1.001 0.751 0.759 1.000 0.800 CB 0.729 Z: 10 3.338 1.565 0.368 0.414 0.667 0.444 CB 0.853 Z: 10 3.394 1.391 0.318 0.370 0.778 0.222 N 0.912 6 residues pruned to eliminate duplicates Z: 6 2.356 1.673 0.349 0.268 0.600 0.600 N 1.013 Using tripeptides from previous cycle as seeds Z: 6 7.660 1.614 0.701 0.433 1.000 0.600 CB 1.337 Z: 6 6.456 1.711 0.337 0.463 1.000 0.600 CB 1.311 6 residues pruned to eliminate duplicates Z: 7 6.220 1.795 0.340 0.479 1.000 0.833 CA 1.078 7 residues pruned to eliminate duplicates Z: 11 12.919 1.969 -0.033 0.881 1.000 0.800 N 1.553 11 residues pruned to eliminate duplicates Z: 8 10.296 1.960 0.184 0.815 0.857 0.714 CB 1.488 7 residues pruned to eliminate duplicates Z: 10 19.604 1.995 0.498 0.858 1.000 0.778 N 1.610 10 residues pruned to eliminate duplicates Z: 9 16.825 2.094 0.255 0.898 1.000 0.875 N 1.619 9 residues pruned to eliminate duplicates Z: 13 10.225 1.738 0.327 0.606 0.833 0.667 N 1.389 13 residues pruned to eliminate duplicates Z: 12 14.224 1.793 0.457 0.810 0.909 0.818 N 1.379 12 residues pruned to eliminate duplicates Z: 14 10.253 1.700 0.235 0.738 0.846 0.615 N 1.294 14 residues pruned to eliminate duplicates Z: 10 18.394 2.071 0.282 0.887 1.000 0.889 N 1.664 10 residues pruned to eliminate duplicates Z: 13 11.923 1.746 0.421 0.725 0.917 0.750 N 1.235 13 residues pruned to eliminate duplicates Z: 18 9.119 1.804 0.403 0.432 0.824 0.588 CB 1.138 18 residues pruned to eliminate duplicates Z: 18 10.145 1.880 0.342 0.409 0.824 0.529 CB 1.303 18 residues pruned to eliminate duplicates Z: 13 8.481 1.887 0.163 0.546 0.917 0.500 CB 1.163 13 residues pruned to eliminate duplicates Z: 14 7.566 1.775 0.165 0.477 0.923 0.462 CB 1.124 14 residues pruned to eliminate duplicates Z: 17 7.473 1.837 0.410 0.302 0.750 0.438 CB 1.199 17 residues pruned to eliminate duplicates Z: 15 6.021 1.875 0.185 0.316 0.714 0.357 CB 1.241 15 residues pruned to eliminate duplicates Z: 14 7.114 1.898 0.374 0.266 0.769 0.462 CB 1.283 14 residues pruned to eliminate duplicates Z: 10 3.207 1.758 0.240 0.247 0.556 0.444 CA 1.181 10 residues pruned to eliminate duplicates Z: 20 7.089 1.796 0.209 0.301 0.737 0.526 CB 1.269 20 residues pruned to eliminate duplicates Z: 10 4.564 1.849 -0.018 0.302 0.778 0.556 CA 1.342 10 residues pruned to eliminate duplicates Z: 7 2.089 1.431 0.279 0.103 0.833 0.167 CB 0.927 Z: 6 2.827 1.513 0.370 0.353 0.600 0.200 N 1.191 Z: 6 2.353 1.267 0.727 0.268 0.600 0.200 N 1.045 5 residues pruned to eliminate duplicates Z: 6 3.065 1.439 0.560 0.311 1.000 0.800 CA 0.753 Z: 6 3.361 1.717 0.532 0.100 0.800 0.200 CA 1.191 6 residues pruned to eliminate duplicates Z: 13 6.212 1.632 0.402 0.369 0.750 0.250 N 1.201 13 residues pruned to eliminate duplicates Z: 7 5.272 1.724 0.606 0.477 0.667 0.333 CA 1.193 7 residues pruned to eliminate duplicates Z: 8 7.041 1.731 0.514 0.606 0.857 0.286 CB 1.071 Z: 6 2.922 1.417 0.842 0.424 0.600 0.000 C 0.903 6 residues pruned to eliminate duplicates Z: 7 8.193 1.806 0.606 0.503 0.833 0.667 CB 1.379 8 residues pruned to eliminate duplicates Z: 8 4.725 1.435 0.799 0.562 0.571 0.429 CA 1.139 Z: 14 14.532 1.988 0.522 0.641 0.846 0.538 CB 1.380 14 residues pruned to eliminate duplicates Z: 17 7.035 1.831 0.257 0.304 0.750 0.312 CB 1.267 32 residues pruned to eliminate duplicates Z: 12 18.802 1.998 0.861 0.792 0.909 0.727 CA 1.298 12 residues pruned to eliminate duplicates Z: 13 5.238 1.834 0.056 0.344 0.750 0.583 CA 1.233 13 residues pruned to eliminate duplicates Z: 8 3.165 1.695 0.608 0.600 0.857 0.571 CB 0.466 8 residues pruned to eliminate duplicates Z: 18 17.797 1.992 0.571 0.590 0.824 0.706 CA 1.536 18 residues pruned to eliminate duplicates Z: 12 16.610 2.014 0.490 0.714 0.909 0.909 CA 1.513 12 residues pruned to eliminate duplicates Z: 14 16.614 1.902 0.842 0.675 0.846 0.769 CB 1.324 14 residues pruned to eliminate duplicates Z: 16 14.576 1.819 0.547 0.598 0.867 0.600 CB 1.405 16 residues pruned to eliminate duplicates Z: 14 15.832 1.988 0.763 0.670 0.769 0.462 CA 1.392 14 residues pruned to eliminate duplicates Z: 19 12.439 1.884 0.417 0.550 0.778 0.500 N 1.344 19 residues pruned to eliminate duplicates Z: 6 6.119 1.582 0.437 0.639 1.000 0.800 CA 1.057 6 residues pruned to eliminate duplicates Z: 6 7.250 1.674 0.547 0.623 0.800 0.600 CA 1.393 6 residues pruned to eliminate duplicates Z: 8 5.478 1.620 0.730 0.492 0.714 0.714 CB 1.043 8 residues pruned to eliminate duplicates Z: 7 6.490 1.713 0.600 0.578 0.833 0.667 CB 1.076 8 residues pruned to eliminate duplicates Z: 6 5.055 1.720 0.416 0.287 1.000 0.000 CB 1.180 6 residues pruned to eliminate duplicates Z: 21 15.964 1.997 0.353 0.451 0.950 0.250 CA 1.463 32 residues pruned to eliminate duplicates Z: 9 4.151 1.465 0.277 0.370 0.875 0.250 CA 1.031 9 residues pruned to eliminate duplicates Z: 21 14.261 2.008 0.499 0.349 0.850 0.350 CB 1.468 21 residues pruned to eliminate duplicates Z: 21 12.110 2.029 0.284 0.356 0.800 0.450 CA 1.518 21 residues pruned to eliminate duplicates Z: 18 15.216 2.104 0.365 0.427 0.882 0.647 CA 1.571 18 residues pruned to eliminate duplicates Z: 11 13.040 2.067 0.415 0.712 0.800 0.700 CA 1.454 11 residues pruned to eliminate duplicates Z: 9 15.165 2.037 0.362 0.902 1.000 1.000 CA 1.378 9 residues pruned to eliminate duplicates Z: 19 15.053 2.015 0.493 0.481 0.778 0.444 CB 1.545 19 residues pruned to eliminate duplicates Z: 13 18.576 2.082 0.773 0.583 0.917 0.417 CB 1.463 13 residues pruned to eliminate duplicates Z: 25 16.004 1.964 0.417 0.416 0.833 0.417 CB 1.537 25 residues pruned to eliminate duplicates Z: 23 17.673 1.989 0.550 0.416 0.864 0.500 CA 1.545 23 residues pruned to eliminate duplicates Z: 13 18.147 1.987 0.659 0.723 0.917 0.833 CA 1.417 13 residues pruned to eliminate duplicates Z: 13 14.508 1.990 0.591 0.723 0.750 0.750 CB 1.443 13 residues pruned to eliminate duplicates Z: 7 4.933 1.571 0.749 0.402 0.833 0.333 CB 0.975 7 residues pruned to eliminate duplicates Z: 7 7.857 1.744 0.783 0.662 0.833 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 10 11.885 1.920 0.271 0.792 1.000 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 9 14.947 1.995 0.530 0.879 1.000 0.875 CB 1.255 10 residues pruned to eliminate duplicates Z: 11 15.424 1.839 0.652 0.840 1.000 0.600 CB 1.198 11 residues pruned to eliminate duplicates Z: 10 11.500 1.857 0.573 0.855 0.889 0.444 CB 1.090 10 residues pruned to eliminate duplicates Z: 9 14.719 1.973 0.567 0.869 1.000 0.750 CB 1.229 9 residues pruned to eliminate duplicates Z: 10 9.773 1.867 0.337 0.796 0.889 0.333 CB 1.134 9 residues pruned to eliminate duplicates Z: 11 11.837 1.848 0.513 0.791 0.900 0.400 CB 1.152 11 residues pruned to eliminate duplicates Z: 7 3.960 1.505 0.730 0.626 0.667 0.167 CB 0.827 7 residues pruned to eliminate duplicates Z: 15 14.911 2.002 0.440 0.827 1.000 0.643 CB 1.042 24 residues pruned to eliminate duplicates Z: 15 15.004 1.954 0.466 0.873 1.000 0.643 CB 1.019 15 residues pruned to eliminate duplicates Z: 10 12.809 2.081 0.675 0.847 0.889 0.444 CB 1.023 10 residues pruned to eliminate duplicates Z: 12 13.936 2.034 0.423 0.873 0.909 0.455 CB 1.163 12 residues pruned to eliminate duplicates Z: 12 15.979 2.098 0.573 0.836 0.909 0.545 CB 1.202 15 residues pruned to eliminate duplicates Z: 15 13.282 1.978 0.392 0.813 0.929 0.571 CB 1.057 15 residues pruned to eliminate duplicates Z: 14 13.519 2.051 0.394 0.831 0.846 0.692 CB 1.165 14 residues pruned to eliminate duplicates Z: 11 12.827 2.059 0.732 0.777 0.900 0.600 CB 0.989 11 residues pruned to eliminate duplicates Z: 13 17.278 2.054 0.563 0.872 1.000 0.667 CB 1.132 11 residues pruned to eliminate duplicates Z: 12 17.121 1.847 1.018 0.828 1.000 0.636 CB 1.043 12 residues pruned to eliminate duplicates Z: 8 11.370 1.972 0.823 0.814 1.000 0.571 CB 0.910 8 residues pruned to eliminate duplicates Z: 17 11.102 1.863 0.722 0.795 0.812 0.375 CB 0.822 17 residues pruned to eliminate duplicates Z: 14 13.200 2.005 0.533 0.830 0.769 0.462 CB 1.164 14 residues pruned to eliminate duplicates Z: 17 23.293 2.037 0.656 0.656 1.000 0.625 CB 1.493 17 residues pruned to eliminate duplicates Z: 14 25.066 2.017 0.930 0.820 0.923 0.615 CB 1.465 14 residues pruned to eliminate duplicates Z: 16 19.914 2.027 0.772 0.616 0.867 0.600 CA 1.480 16 residues pruned to eliminate duplicates Z: 15 23.322 1.971 0.831 0.749 1.000 0.786 CA 1.383 15 residues pruned to eliminate duplicates Z: 16 21.820 2.060 0.854 0.636 0.867 0.600 CB 1.498 16 residues pruned to eliminate duplicates Z: 17 23.445 1.997 0.720 0.663 1.000 0.750 CB 1.467 17 residues pruned to eliminate duplicates Z: 18 15.797 1.915 0.761 0.567 0.882 0.529 CB 1.207 18 residues pruned to eliminate duplicates Z: 13 27.089 2.081 0.928 0.853 0.917 0.417 CB 1.571 13 residues pruned to eliminate duplicates Z: 17 18.721 1.980 0.760 0.641 0.875 0.562 CB 1.345 18 residues pruned to eliminate duplicates Z: 19 31.160 1.993 0.721 0.919 1.000 0.722 CA 1.509 19 residues pruned to eliminate duplicates Z: 20 28.018 1.995 0.705 0.885 0.947 0.526 CB 1.440 20 residues pruned to eliminate duplicates Z: 23 22.589 1.855 0.682 0.776 0.909 0.636 CB 1.331 23 residues pruned to eliminate duplicates Z: 21 24.328 1.950 0.692 0.840 0.950 0.550 CB 1.296 21 residues pruned to eliminate duplicates Z: 11 8.144 1.881 0.384 0.462 0.800 0.500 CB 1.286 11 residues pruned to eliminate duplicates Z: 17 13.071 1.844 0.514 0.544 0.938 0.625 CB 1.196 17 residues pruned to eliminate duplicates Z: 7 14.314 1.986 0.669 0.828 1.000 1.000 CB 1.327 8 residues pruned to eliminate duplicates Z: 8 9.910 1.860 0.464 0.723 0.857 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 8 15.905 2.077 1.035 0.768 0.714 0.429 CB 1.570 8 residues pruned to eliminate duplicates Z: 11 8.898 1.782 0.623 0.566 0.700 0.400 CA 1.303 11 residues pruned to eliminate duplicates Z: 10 9.619 1.651 0.737 0.569 0.889 0.333 CB 1.177 10 residues pruned to eliminate duplicates Z: 8 17.864 2.045 1.055 0.691 0.857 0.286 CA 1.574 8 residues pruned to eliminate duplicates Z: 11 15.159 1.970 0.649 0.701 0.900 0.600 CA 1.365 11 residues pruned to eliminate duplicates Z: 12 14.966 1.935 0.729 0.624 0.909 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 13 14.847 1.880 0.600 0.828 0.917 0.583 CA 1.171 13 residues pruned to eliminate duplicates Z: 15 10.551 1.783 0.409 0.636 0.929 0.571 CA 1.064 15 residues pruned to eliminate duplicates Z: 14 18.924 1.933 0.574 0.728 1.000 0.692 CA 1.405 11 residues pruned to eliminate duplicates Z: 6 3.839 1.595 0.513 0.788 0.800 0.400 CB 0.691 Z: 6 5.268 1.486 0.425 0.792 1.000 0.600 CB 0.861 6 residues pruned to eliminate duplicates Z: 6 2.636 1.588 0.205 0.535 0.800 0.600 CB 0.744 6 residues pruned to eliminate duplicates Z: 11 2.129 1.484 0.249 0.089 0.600 0.000 CB 1.027 Z: 15 14.929 1.618 0.535 0.741 1.000 0.714 N 1.294 22 residues pruned to eliminate duplicates Z: 12 12.012 1.642 0.347 0.721 1.000 0.545 CA 1.341 12 residues pruned to eliminate duplicates Z: 14 9.028 1.607 0.393 0.463 1.000 0.538 CB 1.161 14 residues pruned to eliminate duplicates Z: 14 14.286 1.763 0.576 0.632 0.846 0.538 CB 1.488 15 residues pruned to eliminate duplicates Z: 12 14.473 1.634 0.419 0.892 1.000 0.909 N 1.353 12 residues pruned to eliminate duplicates Z: 12 12.966 1.651 0.487 0.845 0.909 0.818 N 1.303 12 residues pruned to eliminate duplicates Z: 11 15.047 1.721 0.455 0.887 1.000 0.800 CA 1.370 12 residues pruned to eliminate duplicates Z: 12 12.869 1.651 0.420 0.834 1.000 0.364 CA 1.241 11 residues pruned to eliminate duplicates Z: 12 17.649 1.703 0.707 0.833 1.000 0.727 CB 1.373 12 residues pruned to eliminate duplicates Z: 13 12.441 1.655 0.557 0.700 1.000 0.500 CA 1.161 13 residues pruned to eliminate duplicates Z: 15 15.456 1.718 0.560 0.700 0.929 0.714 N 1.383 15 residues pruned to eliminate duplicates Z: 11 14.512 1.778 0.472 0.783 1.000 0.700 CA 1.368 11 residues pruned to eliminate duplicates Z: 16 27.195 2.065 0.799 0.833 1.000 0.933 CA 1.418 16 residues pruned to eliminate duplicates Z: 13 23.510 2.220 0.545 0.904 1.000 0.833 CA 1.409 13 residues pruned to eliminate duplicates Z: 19 25.952 2.067 0.611 0.870 1.000 0.556 CA 1.340 19 residues pruned to eliminate duplicates Z: 15 24.275 2.118 0.779 0.814 0.857 0.571 CB 1.528 15 residues pruned to eliminate duplicates Z: 15 29.350 2.157 0.882 0.871 0.929 0.643 CB 1.517 15 residues pruned to eliminate duplicates Z: 16 30.323 2.142 0.685 0.913 1.000 0.733 CA 1.536 16 residues pruned to eliminate duplicates Z: 14 34.565 2.195 0.898 0.916 1.000 0.769 CB 1.625 14 residues pruned to eliminate duplicates Z: 15 35.330 2.153 0.971 0.905 1.000 0.714 CA 1.583 15 residues pruned to eliminate duplicates Z: 15 31.395 2.150 0.934 0.901 0.929 0.429 N 1.551 15 residues pruned to eliminate duplicates Z: 15 32.429 2.130 0.959 0.892 0.929 0.571 CA 1.608 15 residues pruned to eliminate duplicates Z: 15 35.417 2.104 1.064 0.930 1.000 0.357 CB 1.524 18 residues pruned to eliminate duplicates Z: 19 32.035 2.024 1.009 0.910 0.889 0.500 CA 1.482 15 residues pruned to eliminate duplicates Z: 20 29.828 1.927 0.944 0.908 0.947 0.579 CA 1.369 19 residues pruned to eliminate duplicates Z: 19 35.276 2.047 1.069 0.920 1.000 0.389 CA 1.383 19 residues pruned to eliminate duplicates Z: 15 14.414 1.903 0.745 0.705 0.786 0.571 CB 1.226 15 residues pruned to eliminate duplicates Z: 6 7.626 1.750 0.870 0.472 1.000 0.200 CB 1.072 6 residues pruned to eliminate duplicates Z: 8 4.795 1.630 1.300 0.454 0.714 0.143 CB 0.710 8 residues pruned to eliminate duplicates Z: 13 24.082 2.011 0.960 0.779 0.917 0.500 CB 1.504 13 residues pruned to eliminate duplicates Z: 13 18.600 1.994 0.754 0.811 0.917 0.333 CB 1.278 13 residues pruned to eliminate duplicates Z: 17 16.796 1.937 0.638 0.729 0.875 0.188 CB 1.230 17 residues pruned to eliminate duplicates Z: 12 7.532 1.734 0.548 0.650 0.818 0.182 CB 0.900 11 residues pruned to eliminate duplicates Z: 14 14.931 1.795 0.821 0.826 0.846 0.615 CB 1.130 14 residues pruned to eliminate duplicates Z: 15 16.055 1.888 0.978 0.802 0.929 0.214 CB 0.951 15 residues pruned to eliminate duplicates Z: 14 17.935 1.975 0.881 0.750 0.846 0.615 CB 1.266 14 residues pruned to eliminate duplicates Z: 18 15.414 1.835 0.556 0.702 0.824 0.235 CB 1.323 18 residues pruned to eliminate duplicates Z: 20 22.812 1.892 0.569 0.858 0.947 0.474 CA 1.369 20 residues pruned to eliminate duplicates Z: 19 27.059 1.956 0.652 0.867 1.000 0.500 CB 1.444 19 residues pruned to eliminate duplicates Z: 21 17.401 1.837 0.462 0.851 0.800 0.650 CA 1.340 21 residues pruned to eliminate duplicates Z: 20 23.562 1.943 0.480 0.876 0.947 0.579 CA 1.442 20 residues pruned to eliminate duplicates Z: 15 23.847 1.968 0.725 0.868 0.857 0.714 CA 1.600 15 residues pruned to eliminate duplicates Z: 16 25.929 1.952 0.791 0.785 0.933 0.533 CB 1.597 16 residues pruned to eliminate duplicates Z: 20 30.083 1.939 0.752 0.908 1.000 0.474 CB 1.443 20 residues pruned to eliminate duplicates Z: 19 27.773 1.986 0.762 0.847 0.944 0.444 CA 1.470 19 residues pruned to eliminate duplicates Z: 18 14.435 1.928 0.453 0.414 0.941 0.588 CB 1.453 26 residues pruned to eliminate duplicates Z: 7 6.707 1.601 0.500 0.484 1.000 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 7 6.456 1.613 0.542 0.352 1.000 0.167 CB 1.244 7 residues pruned to eliminate duplicates Z: 24 10.035 1.813 0.392 0.330 0.826 0.478 CB 1.209 32 residues pruned to eliminate duplicates Z: 21 12.446 1.815 0.355 0.359 0.950 0.450 CB 1.386 21 residues pruned to eliminate duplicates Z: 18 15.229 1.888 0.545 0.362 1.000 0.588 CB 1.469 22 residues pruned to eliminate duplicates Z: 7 3.277 1.332 0.773 0.327 0.667 0.167 O 1.027 7 residues pruned to eliminate duplicates Z: 18 15.539 1.895 0.527 0.440 1.000 0.529 CB 1.386 18 residues pruned to eliminate duplicates Z: 18 14.388 1.890 0.383 0.479 1.000 0.529 CB 1.363 18 residues pruned to eliminate duplicates Z: 19 11.441 1.861 0.367 0.369 0.889 0.444 CB 1.372 19 residues pruned to eliminate duplicates Z: 20 14.594 1.852 0.493 0.409 0.895 0.474 CB 1.489 20 residues pruned to eliminate duplicates Z: 24 10.244 1.652 0.502 0.365 0.826 0.435 CB 1.204 24 residues pruned to eliminate duplicates 6 1.362 1.417 0.051 0.313 0.600 0.200 N 0.838 ? Z: 8 7.161 1.710 0.510 0.722 0.857 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 8 6.959 1.675 0.331 0.751 0.857 0.286 CB 1.100 9 residues pruned to eliminate duplicates Z: 8 9.853 1.692 0.370 0.801 1.000 0.571 CB 1.235 9 residues pruned to eliminate duplicates Z: 7 6.252 1.692 0.305 0.863 0.833 0.667 CB 1.018 5 residues pruned to eliminate duplicates Z: 12 9.277 1.564 0.428 0.748 0.909 0.545 CB 1.104 12 residues pruned to eliminate duplicates Z: 10 12.589 1.597 0.635 0.877 1.000 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 7 7.818 1.610 0.664 0.816 0.833 0.333 CB 1.086 7 residues pruned to eliminate duplicates Z: 11 7.887 1.892 0.020 0.578 0.900 0.700 CB 1.332 11 residues pruned to eliminate duplicates Z: 7 8.479 1.838 0.038 0.857 1.000 0.833 CB 1.337 7 residues pruned to eliminate duplicates Z: 11 7.413 1.838 0.013 0.590 0.900 0.700 CB 1.284 11 residues pruned to eliminate duplicates Z: 19 11.469 1.823 0.381 0.507 0.833 0.722 CB 1.280 19 residues pruned to eliminate duplicates Z: 12 10.186 1.785 0.447 0.580 0.909 0.727 CB 1.211 12 residues pruned to eliminate duplicates Z: 16 12.692 1.909 0.287 0.572 0.933 0.733 CB 1.333 16 residues pruned to eliminate duplicates Z: 11 9.838 1.811 0.423 0.566 0.900 0.700 CA 1.259 11 residues pruned to eliminate duplicates Z: 24 18.853 1.918 0.491 0.601 0.957 0.565 CB 1.305 25 residues pruned to eliminate duplicates Z: 6 4.947 1.600 0.685 0.284 1.000 0.200 CA 1.047 6 residues pruned to eliminate duplicates Z: 24 17.534 1.883 0.425 0.612 0.913 0.565 CB 1.343 23 residues pruned to eliminate duplicates Z: 12 10.308 1.886 0.230 0.715 0.909 0.455 CB 1.213 12 residues pruned to eliminate duplicates Z: 25 17.386 1.865 0.407 0.625 0.958 0.667 CB 1.255 25 residues pruned to eliminate duplicates Z: 28 18.423 1.907 0.463 0.604 0.889 0.630 CB 1.294 28 residues pruned to eliminate duplicates Z: 26 19.079 1.926 0.449 0.567 0.880 0.560 CA 1.456 26 residues pruned to eliminate duplicates Z: 16 11.748 1.718 0.618 0.571 0.800 0.200 CB 1.275 16 residues pruned to eliminate duplicates Z: 27 15.176 1.864 0.317 0.600 0.846 0.577 CB 1.302 27 residues pruned to eliminate duplicates Z: 12 11.491 1.993 0.120 0.773 0.909 0.818 CB 1.341 12 residues pruned to eliminate duplicates Z: 18 8.547 1.863 0.211 0.505 0.706 0.412 CB 1.296 18 residues pruned to eliminate duplicates Z: 12 7.248 1.704 0.654 0.435 0.727 0.545 CB 1.140 12 residues pruned to eliminate duplicates Z: 9 8.173 1.784 0.756 0.437 0.875 0.375 CB 1.125 9 residues pruned to eliminate duplicates Z: 12 8.761 1.823 0.601 0.456 0.818 0.545 CB 1.157 12 residues pruned to eliminate duplicates Z: 11 13.199 1.868 0.725 0.712 0.900 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 8 5.610 1.795 0.143 0.495 0.714 0.429 CB 1.455 8 residues pruned to eliminate duplicates Z: 9 4.420 1.756 0.078 0.506 0.750 0.500 CB 1.094 8 residues pruned to eliminate duplicates Z: 7 3.086 1.578 0.359 0.213 0.667 0.333 N 1.237 6 residues pruned to eliminate duplicates Z: 8 4.675 1.414 0.328 0.481 0.857 0.429 N 1.119 7 residues pruned to eliminate duplicates Z: 6 3.882 1.686 0.527 0.340 0.800 0.600 CA 1.003 6 residues pruned to eliminate duplicates Z: 12 7.431 1.791 0.357 0.388 0.909 0.182 CB 1.142 12 residues pruned to eliminate duplicates 8 1.634 1.468 0.608 0.216 0.429 0.286 CB 0.852 ? 312 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 6 D: 7 E: 11 F: 7 G: 7 H: 26 I: 23 J: 11 K: 15 L: 14 M: 6 N: 15 O: 20 P: 20 Q: 17 R: 10 S: 29 T: 26 U: 25 CC for partial structure against native data = 23.45 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.424, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3203 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 611 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 10.771 1.756 0.500 0.416 0.923 0.385 CB 1.341 B: 11 27.185 2.185 0.784 0.888 1.000 0.800 CA 1.589 C: 19 29.929 2.006 0.769 0.905 1.000 0.722 CA 1.415 D: 16 17.032 1.781 0.543 0.798 0.933 0.800 CB 1.321 16 residues pruned to eliminate duplicates E: 9 12.254 1.803 0.554 0.796 1.000 0.875 CA 1.194 F: 21 21.992 1.827 0.824 0.842 0.950 0.700 CA 1.158 19 residues pruned to eliminate duplicates G: 11 18.001 1.993 0.264 0.887 1.000 0.900 CA 1.629 H: 10 20.783 2.096 0.418 0.844 1.000 0.778 N 1.733 11 residues pruned to eliminate duplicates I: 15 14.744 1.967 0.571 0.834 1.000 0.857 CB 0.956 J: 20 9.527 1.717 0.443 0.338 0.895 0.421 CB 1.177 20 residues pruned to eliminate duplicates K: 16 11.072 1.817 0.469 0.382 0.933 0.667 CB 1.301 L: 22 17.187 1.801 0.587 0.809 0.857 0.762 CA 1.170 22 residues pruned to eliminate duplicates M: 6 3.560 1.723 -0.164 0.507 0.800 0.400 N 1.373 N: 11 22.804 2.127 0.473 0.896 1.000 0.900 CA 1.648 O: 12 13.348 1.772 0.907 0.819 1.000 0.818 CB 0.903 P: 19 24.213 1.967 0.409 0.932 1.000 0.833 CA 1.438 12 residues pruned to eliminate duplicates Q: 16 17.202 1.846 0.535 0.841 0.933 0.667 CB 1.252 R: 19 22.528 1.976 0.638 0.883 0.889 0.667 CB 1.334 16 residues pruned to eliminate duplicates S: 18 15.392 1.905 0.494 0.844 0.765 0.529 CB 1.276 18 residues pruned to eliminate duplicates T: 9 22.256 2.194 0.452 0.894 1.000 0.625 N 1.771 9 residues pruned to eliminate duplicates U: 20 22.370 1.920 0.495 0.881 0.895 0.632 CB 1.447 20 residues pruned to eliminate duplicates V: 7 11.508 2.111 -0.070 0.892 1.000 1.000 CB 1.720 7 residues pruned to eliminate duplicates W: 15 11.622 1.842 0.515 0.682 0.714 0.643 CA 1.319 15 residues pruned to eliminate duplicates X: 14 15.066 1.777 0.407 0.840 1.000 0.769 CB 1.247 Y: 11 15.248 1.953 0.479 0.904 1.000 0.800 CA 1.189 12 residues pruned to eliminate duplicates Z: 9 10.919 1.941 0.028 0.873 1.000 0.875 CB 1.409 Z: 8 15.550 2.046 0.585 0.886 1.000 0.571 CB 1.307 Z: 19 21.676 1.907 0.599 0.917 1.000 0.444 CB 1.182 19 residues pruned to eliminate duplicates Z: 7 4.945 1.715 0.584 0.372 0.833 0.500 CB 1.022 Z: 13 11.492 1.766 0.547 0.760 0.833 0.417 CB 1.156 13 residues pruned to eliminate duplicates Z: 11 16.839 2.067 0.853 0.822 0.900 0.600 CA 1.169 11 residues pruned to eliminate duplicates Z: 11 16.285 1.837 0.496 0.825 0.900 0.700 N 1.572 11 residues pruned to eliminate duplicates Z: 7 15.601 2.065 0.570 0.848 1.000 0.833 CA 1.456 9 residues pruned to eliminate duplicates Z: 9 13.601 1.882 0.268 0.888 1.000 0.750 CA 1.451 Z: 12 17.459 2.043 0.458 0.847 1.000 0.818 CA 1.311 11 residues pruned to eliminate duplicates Z: 10 10.435 1.810 0.491 0.747 0.778 0.667 CB 1.329 10 residues pruned to eliminate duplicates Z: 12 21.620 1.858 0.653 0.845 1.000 0.727 CA 1.579 10 residues pruned to eliminate duplicates Z: 10 18.513 1.952 0.798 0.891 0.889 0.778 CB 1.422 10 residues pruned to eliminate duplicates Z: 13 11.270 1.833 0.297 0.706 1.000 0.583 CB 1.134 13 residues pruned to eliminate duplicates Z: 8 12.881 1.844 0.490 0.800 1.000 0.714 CB 1.362 8 residues pruned to eliminate duplicates Z: 11 9.929 1.912 0.367 0.867 1.000 0.700 CB 0.879 11 residues pruned to eliminate duplicates Z: 10 22.637 2.173 0.424 0.891 1.000 0.778 N 1.753 10 residues pruned to eliminate duplicates Z: 8 4.884 1.904 -0.092 0.593 0.857 0.714 CB 1.140 Z: 7 3.265 1.489 0.576 0.500 0.667 0.667 CB 0.852 Z: 14 12.140 1.837 0.432 0.463 0.923 0.692 N 1.440 13 residues pruned to eliminate duplicates Z: 15 27.564 1.936 0.995 0.851 1.000 0.429 CA 1.411 14 residues pruned to eliminate duplicates Z: 19 18.631 1.943 0.412 0.823 0.889 0.722 CB 1.361 19 residues pruned to eliminate duplicates Z: 9 3.656 1.778 0.041 0.384 0.625 0.375 CB 1.263 7 residues pruned to eliminate duplicates Z: 12 25.563 2.067 0.748 0.869 1.000 0.818 CA 1.558 12 residues pruned to eliminate duplicates Z: 19 22.174 1.949 0.281 0.930 1.000 0.833 CB 1.464 19 residues pruned to eliminate duplicates Z: 19 24.433 1.932 0.749 0.857 0.833 0.556 CA 1.506 19 residues pruned to eliminate duplicates Z: 6 6.941 2.113 0.059 0.650 0.800 0.800 CB 1.507 5 residues pruned to eliminate duplicates Z: 8 7.460 1.776 0.280 0.683 0.857 0.857 CB 1.223 Z: 10 7.645 1.642 0.199 0.824 0.889 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 11 19.261 1.868 0.799 0.826 1.000 0.700 CA 1.367 11 residues pruned to eliminate duplicates Z: 13 18.222 2.026 0.750 0.826 0.833 0.417 CB 1.343 13 residues pruned to eliminate duplicates Z: 12 13.823 1.756 0.398 0.892 1.000 0.818 CA 1.220 9 residues pruned to eliminate duplicates Z: 7 6.806 1.723 0.635 0.697 1.000 0.667 N 0.824 Z: 11 15.204 1.951 0.508 0.862 0.900 0.900 CA 1.332 13 residues pruned to eliminate duplicates Z: 7 7.924 1.832 0.331 0.565 0.833 0.667 CB 1.494 Z: 11 7.738 1.815 0.441 0.446 0.800 0.400 N 1.236 11 residues pruned to eliminate duplicates Z: 12 11.681 1.779 0.303 0.811 1.000 0.818 CA 1.159 12 residues pruned to eliminate duplicates Z: 13 21.967 1.961 0.797 0.827 0.833 0.500 CA 1.627 13 residues pruned to eliminate duplicates Z: 14 9.530 1.762 0.351 0.410 0.846 0.538 CB 1.442 14 residues pruned to eliminate duplicates Z: 6 8.510 2.062 0.100 0.790 0.800 0.800 CB 1.627 6 residues pruned to eliminate duplicates Z: 12 16.749 1.918 0.890 0.832 0.909 0.727 CB 1.150 12 residues pruned to eliminate duplicates Z: 9 6.487 1.640 0.183 0.819 0.750 0.500 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 3.819 1.266 0.151 0.663 0.857 0.571 CB 0.993 Z: 6 9.474 1.976 0.084 0.809 1.000 0.800 CA 1.511 6 residues pruned to eliminate duplicates Z: 21 8.971 1.808 0.389 0.405 0.800 0.450 CB 1.103 Z: 11 18.443 2.001 0.450 0.896 1.000 1.000 CA 1.440 12 residues pruned to eliminate duplicates Z: 13 13.111 1.855 0.213 0.844 1.000 0.917 CB 1.251 9 residues pruned to eliminate duplicates Z: 13 13.523 1.987 0.389 0.888 0.917 0.917 CB 1.111 13 residues pruned to eliminate duplicates Z: 6 5.490 1.782 0.604 0.595 1.000 0.600 CB 0.784 Z: 6 3.096 1.650 0.285 0.438 0.800 0.600 CB 0.870 5 residues pruned to eliminate duplicates Z: 7 5.896 1.816 0.311 0.385 1.000 0.833 CA 1.143 Z: 9 11.750 1.612 0.590 0.831 1.000 0.875 CB 1.218 9 residues pruned to eliminate duplicates Z: 13 8.954 1.769 0.594 0.443 0.917 0.417 CB 1.060 13 residues pruned to eliminate duplicates Z: 9 3.644 1.518 0.321 0.337 0.875 0.375 CB 0.877 7 residues pruned to eliminate duplicates Z: 12 21.667 2.085 0.724 0.859 1.000 0.909 CA 1.337 12 residues pruned to eliminate duplicates Z: 13 19.598 1.996 0.292 0.896 1.000 0.833 CB 1.572 13 residues pruned to eliminate duplicates Z: 9 4.835 1.782 -0.270 0.481 0.875 0.500 CB 1.530 Z: 8 5.324 1.587 0.825 0.341 0.714 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 6 4.356 1.725 0.201 0.497 1.000 1.000 CA 0.943 6 residues pruned to eliminate duplicates Z: 7 6.755 1.754 0.481 0.807 0.833 0.667 CA 0.975 7 residues pruned to eliminate duplicates Z: 7 15.573 1.886 0.646 0.765 1.000 0.500 CB 1.620 7 residues pruned to eliminate duplicates Z: 7 10.211 1.703 0.645 0.843 1.000 1.000 CB 1.108 7 residues pruned to eliminate duplicates Z: 20 15.834 1.808 0.582 0.810 0.895 0.474 CB 1.083 19 residues pruned to eliminate duplicates Z: 10 10.430 1.701 0.793 0.748 0.778 0.778 CB 1.175 10 residues pruned to eliminate duplicates 8 1.149 1.247 0.436 0.204 0.571 0.571 CB 0.603 ? Z: 8 7.214 1.948 0.323 0.885 1.000 0.857 CB 0.764 8 residues pruned to eliminate duplicates Z: 12 6.851 1.837 0.042 0.515 0.818 0.273 CB 1.300 10 residues pruned to eliminate duplicates Z: 9 10.894 1.825 0.201 0.850 1.000 0.875 CB 1.301 8 residues pruned to eliminate duplicates Z: 10 9.921 1.945 0.397 0.691 0.889 0.667 CB 1.150 10 residues pruned to eliminate duplicates Z: 8 13.493 2.032 0.842 0.885 1.000 0.714 CB 0.984 8 residues pruned to eliminate duplicates Z: 14 17.133 2.001 0.473 0.875 1.000 0.692 CA 1.172 14 residues pruned to eliminate duplicates Z: 11 15.752 1.977 0.509 0.848 0.900 0.700 CA 1.376 11 residues pruned to eliminate duplicates Z: 11 7.832 1.388 0.390 0.744 1.000 0.500 CB 1.032 Z: 9 11.657 1.894 0.206 0.770 1.000 0.875 N 1.421 9 residues pruned to eliminate duplicates Z: 8 14.333 1.961 0.863 0.861 1.000 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 6 3.650 1.606 0.429 0.337 0.800 0.400 N 1.062 Z: 10 6.012 1.965 0.050 0.444 0.778 0.333 CB 1.323 10 residues pruned to eliminate duplicates Z: 14 12.777 1.973 0.402 0.897 1.000 0.846 CB 0.917 14 residues pruned to eliminate duplicates Z: 10 11.698 1.978 0.344 0.801 0.889 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 20 28.161 1.914 0.934 0.901 1.000 0.842 CB 1.246 21 residues pruned to eliminate duplicates Z: 9 14.524 2.131 0.702 0.731 0.750 0.500 CB 1.533 9 residues pruned to eliminate duplicates Z: 9 13.125 1.895 0.343 0.812 1.000 0.375 CB 1.390 9 residues pruned to eliminate duplicates Z: 7 7.934 1.989 0.466 0.525 1.000 0.833 CA 1.083 7 residues pruned to eliminate duplicates Z: 7 3.880 1.638 -0.048 0.396 0.833 0.500 C 1.360 8 residues pruned to eliminate duplicates Z: 6 3.662 1.801 -0.063 0.333 1.000 0.600 CB 1.166 6 residues pruned to eliminate duplicates Z: 12 21.404 1.956 0.507 0.846 1.000 0.727 N 1.627 11 residues pruned to eliminate duplicates Z: 12 15.753 2.020 0.443 0.865 0.909 0.818 CA 1.313 12 residues pruned to eliminate duplicates Z: 6 2.291 1.445 0.325 0.418 0.800 0.400 CB 0.729 Z: 6 7.503 1.980 -0.164 0.722 1.000 0.800 N 1.659 7 residues pruned to eliminate duplicates Z: 8 4.939 1.562 0.576 0.374 0.857 0.571 CA 1.011 7 residues pruned to eliminate duplicates Z: 7 3.271 1.435 0.444 0.336 0.833 0.500 CB 0.925 7 1.608 1.606 0.437 0.374 0.667 0.333 CB 0.488 ? Z: 11 17.030 1.816 0.954 0.814 0.900 0.400 CA 1.283 11 residues pruned to eliminate duplicates Z: 7 4.998 1.562 0.139 0.895 1.000 0.833 O 0.822 Z: 6 2.536 1.342 0.170 0.777 0.800 0.800 CB 0.707 5 residues pruned to eliminate duplicates Z: 19 23.767 1.973 0.803 0.869 0.833 0.611 CB 1.381 20 residues pruned to eliminate duplicates Z: 11 14.169 1.826 0.415 0.783 1.000 0.700 CA 1.351 11 residues pruned to eliminate duplicates Z: 14 19.594 1.801 0.892 0.723 0.923 0.462 CA 1.413 14 residues pruned to eliminate duplicates Z: 17 26.347 2.018 0.816 0.901 0.938 0.500 CA 1.369 18 residues pruned to eliminate duplicates Z: 20 27.687 1.945 0.539 0.946 1.000 0.895 CB 1.467 18 residues pruned to eliminate duplicates Z: 10 21.973 2.251 0.519 0.877 1.000 0.778 CB 1.556 10 residues pruned to eliminate duplicates Z: 10 8.892 1.774 0.624 0.683 0.889 0.444 CB 0.979 8 residues pruned to eliminate duplicates Z: 11 11.590 2.045 0.652 0.851 0.800 0.700 CB 1.004 11 residues pruned to eliminate duplicates Z: 20 25.169 1.951 0.688 0.861 1.000 0.737 CA 1.288 20 residues pruned to eliminate duplicates Z: 11 4.339 1.566 0.451 0.174 0.900 0.300 CB 0.995 Z: 12 13.702 1.845 0.322 0.824 1.000 0.545 CA 1.280 18 residues pruned to eliminate duplicates Z: 15 17.058 1.962 0.961 0.850 0.929 0.643 CB 0.945 15 residues pruned to eliminate duplicates Z: 8 3.457 1.486 0.495 0.423 0.714 0.714 CB 0.892 Z: 15 4.173 1.476 0.244 0.284 0.714 0.214 CB 1.085 Z: 21 9.844 1.754 0.421 0.328 0.900 0.500 CB 1.185 16 residues pruned to eliminate duplicates Z: 7 17.004 1.915 0.706 0.821 1.000 0.833 CB 1.608 7 residues pruned to eliminate duplicates Z: 8 7.437 1.490 0.747 0.689 0.857 0.714 CB 1.060 Z: 8 9.850 2.034 0.166 0.670 0.857 0.571 N 1.564 8 residues pruned to eliminate duplicates Z: 6 5.077 1.863 -0.124 0.730 1.000 0.400 CB 1.131 Z: 7 9.153 1.827 0.350 0.812 1.000 0.667 CA 1.155 7 residues pruned to eliminate duplicates Z: 9 9.521 1.787 0.367 0.797 0.875 0.625 CA 1.214 9 residues pruned to eliminate duplicates Z: 6 6.582 1.380 1.487 0.704 0.800 0.800 CA 0.890 Z: 11 24.832 2.139 0.707 0.824 1.000 0.800 CA 1.624 11 residues pruned to eliminate duplicates Z: 12 15.189 1.919 0.970 0.800 0.727 0.273 CB 1.281 12 residues pruned to eliminate duplicates Z: 11 10.099 1.783 0.028 0.859 1.000 0.900 CA 1.282 11 residues pruned to eliminate duplicates Z: 10 11.092 1.920 0.521 0.794 0.889 0.778 CA 1.100 10 residues pruned to eliminate duplicates Z: 12 13.474 1.934 0.302 0.831 0.909 0.636 CB 1.333 12 residues pruned to eliminate duplicates 7 1.273 1.364 0.458 0.248 0.667 0.667 CB 0.524 ? Z: 14 11.573 1.829 0.467 0.468 0.846 0.692 CA 1.460 14 residues pruned to eliminate duplicates Z: 14 18.129 1.949 0.576 0.721 1.000 0.692 CA 1.340 14 residues pruned to eliminate duplicates Z: 7 5.262 1.655 0.889 0.502 0.833 0.667 CB 0.823 Z: 10 4.799 1.581 0.267 0.328 0.889 0.556 CB 1.086 10 residues pruned to eliminate duplicates Z: 12 15.026 1.653 0.640 0.816 1.000 0.727 CA 1.270 11 residues pruned to eliminate duplicates Z: 13 16.858 1.923 0.665 0.799 0.833 0.417 CA 1.404 13 residues pruned to eliminate duplicates Z: 6 5.466 1.440 0.821 0.539 1.000 0.600 CB 0.897 Z: 20 8.758 1.617 0.494 0.424 0.789 0.579 CB 1.140 11 residues pruned to eliminate duplicates Z: 19 10.561 1.791 0.407 0.360 0.889 0.333 CA 1.293 17 residues pruned to eliminate duplicates Z: 9 4.916 1.468 0.506 0.703 0.875 0.375 CB 0.747 Z: 7 6.250 1.842 0.728 0.543 0.833 0.667 CB 0.923 7 residues pruned to eliminate duplicates Z: 12 20.048 1.872 0.885 0.848 1.000 0.455 CB 1.271 12 residues pruned to eliminate duplicates Z: 10 8.053 1.855 0.429 0.309 0.889 0.333 CA 1.408 10 residues pruned to eliminate duplicates Z: 6 2.678 1.173 0.614 0.394 1.000 0.600 CB 0.707 6 residues pruned to eliminate duplicates Z: 11 3.128 1.470 0.200 0.358 0.500 0.300 CA 1.306 11 residues pruned to eliminate duplicates Z: 19 18.274 1.914 0.378 0.844 0.889 0.778 CB 1.367 19 residues pruned to eliminate duplicates Z: 7 4.643 1.931 -0.154 0.583 0.833 0.333 CB 1.287 6 residues pruned to eliminate duplicates Z: 7 5.199 1.585 0.588 0.567 0.833 0.500 CB 0.949 Z: 9 4.177 1.735 0.288 0.780 0.875 0.500 CB 0.590 7 1.532 1.445 0.257 0.083 0.500 0.333 CB 1.180 ? Z: 8 2.552 1.324 0.333 0.441 0.714 0.714 CB 0.813 Z: 7 2.217 1.287 0.310 0.413 0.667 0.500 CB 0.882 5 residues pruned to eliminate duplicates Z: 8 4.272 1.339 0.188 0.589 0.857 0.429 CB 1.088 9 residues pruned to eliminate duplicates Z: 12 4.735 1.352 0.446 0.372 0.727 0.364 CB 1.152 8 1.474 1.473 0.131 0.337 0.714 0.571 CB 0.560 ? Z: 12 18.619 1.827 0.822 0.798 1.000 0.727 CA 1.299 12 residues pruned to eliminate duplicates Z: 6 4.768 1.743 0.605 0.468 0.800 0.600 CA 0.985 5 residues pruned to eliminate duplicates Z: 12 3.550 1.490 0.315 0.283 0.727 0.364 CB 0.959 9 residues pruned to eliminate duplicates Z: 6 4.360 1.417 0.656 0.762 0.800 0.800 CA 0.823 Z: 10 4.694 1.490 0.349 0.463 1.000 0.778 CB 0.809 Z: 13 15.430 1.906 0.590 0.841 0.833 0.500 CB 1.315 13 residues pruned to eliminate duplicates Z: 7 6.602 1.502 0.449 0.832 1.000 0.667 CB 0.930 Z: 18 6.156 1.532 0.390 0.230 0.882 0.529 CB 1.090 18 residues pruned to eliminate duplicates Z: 6 3.299 1.502 0.648 0.377 0.600 0.200 CB 1.132 Z: 13 3.693 1.555 0.410 0.239 0.750 0.333 CB 0.878 Z: 8 5.320 1.661 0.249 0.319 1.000 0.571 CB 1.183 8 residues pruned to eliminate duplicates Z: 7 3.122 1.474 0.319 0.359 0.667 0.500 CB 1.146 7 residues pruned to eliminate duplicates Z: 7 2.349 1.560 0.446 0.795 0.667 0.333 CB 0.493 7 residues pruned to eliminate duplicates Z: 9 3.940 1.455 0.483 0.265 0.875 0.375 CB 0.965 Z: 7 3.611 1.654 0.346 0.449 0.833 0.500 N 0.837 Z: 8 7.568 1.669 0.545 0.753 0.857 0.857 CB 1.033 9 residues pruned to eliminate duplicates Z: 7 3.278 1.460 -0.050 0.862 1.000 0.667 CB 0.708 Z: 8 5.454 1.518 0.387 0.511 1.000 0.714 CA 0.968 Z: 6 2.012 1.481 0.318 0.288 0.800 0.400 CB 0.731 Z: 14 23.724 1.948 0.658 0.875 0.923 0.769 CB 1.605 14 residues pruned to eliminate duplicates Z: 18 8.846 1.788 0.165 0.352 0.882 0.412 CB 1.370 18 residues pruned to eliminate duplicates Z: 18 15.381 1.747 0.594 0.465 1.000 0.647 CB 1.389 21 residues pruned to eliminate duplicates Z: 7 2.885 1.634 -0.119 0.500 0.833 0.333 CB 0.982 7 residues pruned to eliminate duplicates Z: 7 2.178 1.426 0.395 0.255 0.833 0.333 CB 0.710 Z: 7 2.580 1.451 0.626 0.681 0.667 0.500 CB 0.567 7 residues pruned to eliminate duplicates Z: 12 9.202 1.726 0.295 0.481 1.000 0.818 CA 1.265 12 residues pruned to eliminate duplicates 9 1.644 1.224 0.166 0.283 0.625 0.625 N 0.832 ? Z: 8 2.206 1.341 0.094 0.351 0.857 0.286 CB 0.780 Z: 7 11.002 1.888 0.820 0.790 0.833 0.833 CA 1.216 6 residues pruned to eliminate duplicates Z: 8 8.488 1.706 0.439 0.829 1.000 0.571 CB 0.983 8 residues pruned to eliminate duplicates Z: 12 21.875 1.892 0.618 0.849 1.000 0.545 CB 1.597 13 residues pruned to eliminate duplicates Z: 12 10.063 1.726 0.576 0.580 0.909 0.636 CA 1.136 Z: 12 11.099 1.838 0.162 0.867 0.909 0.727 CA 1.261 12 residues pruned to eliminate duplicates Z: 7 4.471 1.388 0.499 0.550 1.000 0.500 CB 0.835 8 1.709 1.080 0.199 0.799 0.857 0.571 CB 0.448 ? Z: 9 10.485 1.535 0.741 0.857 1.000 0.750 CB 1.022 8 residues pruned to eliminate duplicates Z: 6 3.896 1.955 0.103 0.254 0.800 0.600 CA 1.341 6 residues pruned to eliminate duplicates Z: 9 4.705 1.637 0.158 0.532 0.875 0.625 N 0.972 6 1.898 1.336 0.413 0.269 0.600 0.200 CB 0.975 ? Z: 6 2.114 1.339 0.154 0.277 1.000 0.800 O 0.788 Z: 6 3.490 1.305 0.253 0.665 0.800 0.400 N 1.024 6 residues pruned to eliminate duplicates Z: 9 2.211 1.104 0.269 0.385 0.875 0.375 N 0.721 Z: 6 2.520 1.151 0.429 0.825 0.800 0.400 CB 0.646 Z: 9 12.883 1.958 0.257 0.792 1.000 0.625 CB 1.433 9 residues pruned to eliminate duplicates Z: 6 2.850 1.719 0.068 0.469 0.800 0.800 CB 0.896 Z: 8 6.804 1.588 0.279 0.622 1.000 0.571 CB 1.129 Z: 16 9.697 1.757 0.508 0.322 0.933 0.533 CB 1.231 16 residues pruned to eliminate duplicates Z: 6 7.369 1.770 0.632 0.621 0.800 0.800 N 1.273 6 residues pruned to eliminate duplicates Z: 13 13.482 1.867 0.813 0.737 0.917 0.667 CB 1.014 13 residues pruned to eliminate duplicates Z: 7 2.097 1.394 0.482 0.177 0.667 0.167 CB 0.917 Z: 7 3.684 1.378 0.279 0.528 0.833 0.500 CB 0.996 Z: 8 3.190 1.490 0.132 0.179 0.857 0.143 CA 1.229 Z: 9 2.047 1.476 0.184 0.231 0.625 0.500 CB 0.906 Z: 12 4.330 1.609 0.307 0.339 0.727 0.636 CB 1.017 5 residues pruned to eliminate duplicates Z: 8 18.216 2.130 0.718 0.874 1.000 1.000 CA 1.370 20 residues pruned to eliminate duplicates Z: 6 6.952 1.676 0.546 0.526 1.000 0.800 O 1.170 Z: 6 4.854 1.206 0.651 0.674 1.000 0.600 N 0.929 Z: 19 20.809 1.922 0.928 0.838 0.778 0.500 CA 1.272 19 residues pruned to eliminate duplicates 7 1.823 1.356 0.482 0.273 0.500 0.500 CB 0.958 ? Z: 12 12.358 1.520 0.719 0.862 1.000 0.727 CB 1.046 12 residues pruned to eliminate duplicates Z: 6 2.761 1.242 0.709 0.300 0.800 0.400 CB 0.909 Z: 8 2.466 1.522 -0.025 0.292 0.857 0.286 N 0.925 Z: 11 16.528 1.834 0.540 0.875 1.000 0.600 CB 1.346 11 residues pruned to eliminate duplicates Z: 16 7.249 1.743 0.316 0.340 0.800 0.467 CB 1.214 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.901 1.802 0.123 0.480 1.000 0.333 N 1.214 6 residues pruned to eliminate duplicates Z: 6 4.593 1.787 0.371 0.428 0.800 0.400 CA 1.129 6 residues pruned to eliminate duplicates Z: 8 5.377 1.829 0.611 0.267 0.571 0.429 CA 1.574 8 residues pruned to eliminate duplicates Z: 10 13.480 2.007 0.509 0.422 1.000 0.667 CB 1.609 10 residues pruned to eliminate duplicates Z: 11 9.304 1.998 0.456 0.413 0.700 0.300 N 1.584 11 residues pruned to eliminate duplicates Z: 14 11.239 1.702 0.459 0.449 0.923 0.538 CB 1.433 14 residues pruned to eliminate duplicates Z: 12 7.941 1.831 0.304 0.413 0.818 0.545 N 1.341 12 residues pruned to eliminate duplicates Z: 14 9.263 1.772 0.489 0.374 0.769 0.385 N 1.448 14 residues pruned to eliminate duplicates Z: 12 10.146 1.834 0.465 0.428 0.909 0.636 CA 1.349 12 residues pruned to eliminate duplicates Z: 8 3.161 1.538 0.255 0.189 0.714 0.286 CB 1.258 10 residues pruned to eliminate duplicates Z: 6 4.868 1.594 0.135 0.433 1.000 0.800 CA 1.290 6 residues pruned to eliminate duplicates Z: 6 5.969 1.946 0.197 0.388 1.000 0.800 CA 1.291 6 residues pruned to eliminate duplicates Z: 7 6.215 1.900 0.431 0.307 0.833 0.500 CA 1.388 7 residues pruned to eliminate duplicates Z: 11 19.996 2.059 0.361 0.876 1.000 0.700 N 1.640 11 residues pruned to eliminate duplicates Z: 13 13.141 1.846 0.332 0.704 0.917 0.583 CB 1.398 13 residues pruned to eliminate duplicates Z: 12 15.250 1.888 0.320 0.780 1.000 0.909 N 1.442 12 residues pruned to eliminate duplicates Z: 12 16.455 1.868 0.369 0.839 1.000 0.636 N 1.449 12 residues pruned to eliminate duplicates Z: 12 16.644 1.902 0.402 0.791 1.000 0.818 N 1.458 11 residues pruned to eliminate duplicates Z: 11 18.615 1.944 0.552 0.803 1.000 0.800 CB 1.498 11 residues pruned to eliminate duplicates Z: 13 15.653 1.826 0.385 0.721 1.000 0.583 CB 1.463 13 residues pruned to eliminate duplicates Z: 12 4.831 1.593 0.705 0.303 0.727 0.455 CB 0.919 12 residues pruned to eliminate duplicates Z: 11 16.754 2.038 0.410 0.806 0.900 0.900 CB 1.568 11 residues pruned to eliminate duplicates Z: 6 2.611 1.721 0.337 0.274 0.600 0.400 CB 1.092 Z: 6 3.524 1.634 0.388 0.150 0.800 0.400 CB 1.336 6 residues pruned to eliminate duplicates Z: 10 5.406 1.663 0.384 0.377 0.778 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 8 6.038 1.761 0.429 0.431 0.857 0.429 CB 1.136 8 residues pruned to eliminate duplicates Z: 6 3.134 1.448 0.745 0.373 0.800 0.600 CA 0.794 Z: 7 5.419 1.514 0.657 0.475 0.833 0.500 N 1.085 6 residues pruned to eliminate duplicates Z: 10 6.469 1.304 1.196 0.454 0.778 0.444 CA 1.015 7 residues pruned to eliminate duplicates Z: 6 4.696 1.669 0.747 0.303 0.800 0.200 N 1.122 Z: 7 3.460 1.686 0.372 0.444 0.833 0.500 N 0.776 7 residues pruned to eliminate duplicates Z: 10 3.268 1.537 0.388 0.271 0.778 0.333 CB 0.851 8 residues pruned to eliminate duplicates Z: 14 6.212 1.837 0.548 0.291 0.846 0.385 CB 0.906 14 residues pruned to eliminate duplicates Z: 16 7.574 1.745 0.507 0.248 0.800 0.400 CB 1.242 15 residues pruned to eliminate duplicates Z: 7 12.266 2.216 0.444 0.786 0.833 0.500 CA 1.460 7 residues pruned to eliminate duplicates Z: 11 21.043 2.203 0.721 0.796 1.000 0.800 CA 1.354 11 residues pruned to eliminate duplicates Z: 7 5.695 2.154 0.141 0.551 0.667 0.333 CA 1.349 7 residues pruned to eliminate duplicates Z: 12 18.998 2.102 0.963 0.802 0.818 0.636 CA 1.303 12 residues pruned to eliminate duplicates Z: 18 16.355 1.898 0.819 0.501 0.824 0.412 CB 1.393 18 residues pruned to eliminate duplicates Z: 10 11.251 1.777 0.962 0.600 0.889 0.778 CA 1.100 10 residues pruned to eliminate duplicates Z: 17 18.444 1.996 0.746 0.665 0.812 0.625 CB 1.398 22 residues pruned to eliminate duplicates Z: 14 19.653 1.937 0.885 0.772 0.846 0.692 CA 1.386 14 residues pruned to eliminate duplicates Z: 11 18.484 2.161 0.731 0.847 0.800 0.500 CA 1.450 11 residues pruned to eliminate duplicates Z: 14 19.758 2.012 0.725 0.665 0.923 0.615 CA 1.469 14 residues pruned to eliminate duplicates Z: 18 20.480 1.971 0.556 0.625 0.941 0.529 CB 1.529 16 residues pruned to eliminate duplicates Z: 6 2.330 1.480 0.369 0.344 0.800 0.400 N 0.761 6 residues pruned to eliminate duplicates Z: 15 16.725 2.072 0.410 0.567 0.929 0.643 CB 1.545 20 residues pruned to eliminate duplicates Z: 12 15.886 1.970 0.559 0.679 1.000 0.545 CA 1.323 12 residues pruned to eliminate duplicates Z: 17 18.335 2.015 0.431 0.591 0.938 0.625 CA 1.554 17 residues pruned to eliminate duplicates Z: 13 9.308 1.946 0.267 0.610 0.750 0.667 CA 1.308 13 residues pruned to eliminate duplicates Z: 17 11.637 1.899 0.507 0.417 0.812 0.312 CB 1.364 17 residues pruned to eliminate duplicates Z: 15 17.738 2.058 0.563 0.578 0.929 0.357 CB 1.473 15 residues pruned to eliminate duplicates Z: 12 14.148 1.936 0.629 0.855 0.727 0.636 CA 1.372 12 residues pruned to eliminate duplicates Z: 10 5.693 1.467 0.442 0.548 0.889 0.778 CB 0.963 10 residues pruned to eliminate duplicates Z: 19 13.342 1.894 0.622 0.587 0.889 0.333 CB 1.059 19 residues pruned to eliminate duplicates Z: 17 12.653 1.926 0.638 0.538 0.750 0.250 CB 1.288 17 residues pruned to eliminate duplicates Z: 18 13.051 1.870 0.643 0.597 0.882 0.294 CB 1.064 18 residues pruned to eliminate duplicates Z: 24 16.449 1.863 0.635 0.461 0.870 0.261 CB 1.348 24 residues pruned to eliminate duplicates Z: 18 14.935 1.830 0.768 0.588 0.824 0.353 CB 1.250 18 residues pruned to eliminate duplicates Z: 10 10.931 1.844 0.681 0.798 0.889 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 10 13.397 1.820 0.750 0.792 1.000 0.778 CB 1.085 11 residues pruned to eliminate duplicates Z: 8 14.103 2.063 0.535 0.891 0.857 0.714 CB 1.412 8 residues pruned to eliminate duplicates Z: 11 11.818 1.868 0.580 0.717 0.900 0.500 CB 1.156 10 residues pruned to eliminate duplicates Z: 8 18.393 2.045 0.696 0.874 1.000 0.714 N 1.459 9 residues pruned to eliminate duplicates Z: 9 16.715 1.947 0.587 0.893 1.000 1.000 N 1.373 8 residues pruned to eliminate duplicates Z: 8 15.941 2.045 0.476 0.879 1.000 0.714 CB 1.448 10 residues pruned to eliminate duplicates Z: 9 14.718 1.943 0.450 0.853 1.000 0.500 CB 1.365 9 residues pruned to eliminate duplicates Z: 9 13.988 1.951 0.438 0.785 1.000 0.750 CA 1.372 9 residues pruned to eliminate duplicates Z: 13 14.494 2.023 0.688 0.885 1.000 0.667 CB 0.884 13 residues pruned to eliminate duplicates Z: 7 5.186 1.821 1.081 0.510 0.667 0.500 CA 0.830 7 residues pruned to eliminate duplicates Z: 12 14.088 2.066 0.577 0.880 0.909 0.818 CB 1.040 12 residues pruned to eliminate duplicates Z: 12 18.407 2.047 0.846 0.913 1.000 0.818 CB 1.040 13 residues pruned to eliminate duplicates Z: 12 16.581 2.038 0.732 0.845 0.909 0.545 CB 1.158 13 residues pruned to eliminate duplicates Z: 15 13.417 1.971 0.577 0.840 0.857 0.786 CB 1.004 15 residues pruned to eliminate duplicates Z: 14 14.380 2.025 0.721 0.884 0.846 0.462 CB 0.977 14 residues pruned to eliminate duplicates Z: 14 14.634 2.020 0.630 0.856 0.846 0.769 CB 1.074 14 residues pruned to eliminate duplicates Z: 13 15.786 1.992 1.076 0.863 0.917 0.667 CB 0.882 12 residues pruned to eliminate duplicates Z: 15 19.112 1.968 0.993 0.876 1.000 0.857 CB 0.946 15 residues pruned to eliminate duplicates Z: 13 14.144 1.938 0.901 0.888 1.000 0.833 CB 0.798 13 residues pruned to eliminate duplicates Z: 11 13.788 1.989 0.732 0.714 0.900 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 14.335 2.139 0.409 0.713 0.875 0.625 CA 1.584 9 residues pruned to eliminate duplicates Z: 10 13.415 1.955 0.600 0.785 0.778 0.444 CA 1.430 10 residues pruned to eliminate duplicates Z: 11 9.322 1.780 0.501 0.617 0.800 0.500 CA 1.235 11 residues pruned to eliminate duplicates Z: 9 12.727 1.921 0.488 0.720 0.875 0.625 CA 1.475 9 residues pruned to eliminate duplicates Z: 11 11.798 1.977 0.601 0.808 0.900 0.900 CA 1.001 11 residues pruned to eliminate duplicates Z: 12 14.151 1.896 0.602 0.651 0.909 0.727 CB 1.343 12 residues pruned to eliminate duplicates Z: 11 13.521 1.973 0.561 0.780 0.900 0.700 CA 1.205 11 residues pruned to eliminate duplicates Z: 14 13.531 1.868 0.513 0.659 1.000 0.769 CA 1.145 14 residues pruned to eliminate duplicates Z: 11 5.553 1.850 0.230 0.401 0.700 0.200 CA 1.223 9 residues pruned to eliminate duplicates Z: 14 10.174 1.796 0.397 0.699 0.923 0.846 CA 1.016 14 residues pruned to eliminate duplicates Z: 15 13.272 1.892 0.502 0.682 0.857 0.714 CA 1.232 15 residues pruned to eliminate duplicates Z: 15 11.090 1.865 0.352 0.651 0.857 0.357 CB 1.191 15 residues pruned to eliminate duplicates Z: 9 2.215 1.734 0.104 0.370 0.750 0.125 CB 0.627 9 residues pruned to eliminate duplicates Z: 12 9.120 1.774 0.570 0.399 0.818 0.545 N 1.342 12 residues pruned to eliminate duplicates Z: 7 3.122 1.527 0.363 0.401 0.667 0.500 CB 1.019 Z: 11 19.557 1.787 0.860 0.855 1.000 0.700 CA 1.373 13 residues pruned to eliminate duplicates Z: 12 18.346 1.673 0.922 0.891 1.000 0.909 CA 1.237 12 residues pruned to eliminate duplicates Z: 10 12.102 1.774 0.528 0.719 0.889 0.556 CA 1.373 10 residues pruned to eliminate duplicates Z: 15 14.668 1.755 0.411 0.700 0.929 0.643 CA 1.421 15 residues pruned to eliminate duplicates Z: 10 7.584 1.745 0.564 0.502 0.778 0.444 N 1.189 10 residues pruned to eliminate duplicates Z: 14 12.626 1.748 0.487 0.668 0.846 0.538 CB 1.363 14 residues pruned to eliminate duplicates Z: 15 12.871 1.792 0.292 0.663 0.857 0.571 CB 1.490 15 residues pruned to eliminate duplicates Z: 9 19.055 1.935 0.788 0.815 1.000 0.625 CA 1.481 9 residues pruned to eliminate duplicates Z: 19 16.176 1.763 0.588 0.625 0.889 0.611 CB 1.362 16 residues pruned to eliminate duplicates Z: 11 14.636 1.787 0.444 0.834 1.000 0.800 CA 1.345 11 residues pruned to eliminate duplicates Z: 14 18.778 2.019 0.730 0.693 0.923 0.615 CA 1.354 13 residues pruned to eliminate duplicates Z: 6 16.765 2.149 0.625 0.777 1.000 0.200 N 1.681 6 residues pruned to eliminate duplicates Z: 9 9.508 1.944 0.437 0.542 0.750 0.375 CA 1.540 10 residues pruned to eliminate duplicates Z: 19 28.524 1.999 0.928 0.914 0.944 0.611 CB 1.306 19 residues pruned to eliminate duplicates Z: 14 24.324 2.072 1.043 0.876 0.846 0.308 CA 1.368 14 residues pruned to eliminate duplicates Z: 14 30.340 2.074 1.147 0.819 0.923 0.538 CB 1.552 14 residues pruned to eliminate duplicates Z: 15 27.483 2.052 0.962 0.883 0.929 0.214 CA 1.420 15 residues pruned to eliminate duplicates Z: 16 28.983 2.022 0.852 0.824 1.000 0.467 CB 1.509 15 residues pruned to eliminate duplicates Z: 19 34.865 2.032 0.991 0.913 1.000 0.444 CA 1.438 20 residues pruned to eliminate duplicates Z: 17 23.222 2.035 0.932 0.882 0.750 0.438 CB 1.425 17 residues pruned to eliminate duplicates Z: 9 20.692 2.044 1.193 0.744 0.875 0.125 CB 1.499 9 residues pruned to eliminate duplicates Z: 13 18.594 1.961 1.141 0.736 0.833 0.417 CB 1.241 13 residues pruned to eliminate duplicates Z: 17 19.872 1.975 0.777 0.617 0.875 0.500 CB 1.448 17 residues pruned to eliminate duplicates Z: 16 18.087 1.971 0.837 0.580 0.800 0.400 CB 1.493 16 residues pruned to eliminate duplicates Z: 20 32.076 1.983 1.008 0.829 1.000 0.526 CA 1.391 20 residues pruned to eliminate duplicates Z: 7 11.663 1.706 1.077 0.828 1.000 0.167 CA 1.012 7 residues pruned to eliminate duplicates Z: 20 29.598 1.932 1.118 0.857 0.895 0.579 CB 1.366 20 residues pruned to eliminate duplicates Z: 14 14.927 1.742 1.271 0.811 0.846 0.385 CB 0.944 14 residues pruned to eliminate duplicates Z: 18 13.102 1.800 0.851 0.636 0.824 0.471 CB 1.019 18 residues pruned to eliminate duplicates Z: 13 13.892 1.907 0.796 0.593 0.833 0.333 CB 1.287 13 residues pruned to eliminate duplicates Z: 15 14.158 1.949 0.866 0.742 0.643 0.357 CB 1.303 15 residues pruned to eliminate duplicates Z: 13 9.361 1.780 0.609 0.671 0.833 0.250 CB 0.967 12 residues pruned to eliminate duplicates Z: 16 16.704 1.934 0.649 0.829 0.800 0.667 CB 1.272 16 residues pruned to eliminate duplicates Z: 19 24.906 1.959 0.673 0.857 1.000 0.444 CB 1.321 20 residues pruned to eliminate duplicates Z: 19 26.646 1.940 0.762 0.931 1.000 0.556 CB 1.283 19 residues pruned to eliminate duplicates Z: 19 27.984 1.957 0.828 0.905 1.000 0.556 CB 1.312 20 residues pruned to eliminate duplicates Z: 15 21.917 1.898 0.922 0.798 0.857 0.357 CA 1.444 16 residues pruned to eliminate duplicates Z: 19 22.303 1.938 0.745 0.881 0.833 0.611 CB 1.351 18 residues pruned to eliminate duplicates Z: 19 25.144 1.992 0.850 0.871 0.833 0.667 CB 1.408 19 residues pruned to eliminate duplicates Z: 18 25.151 1.992 0.720 0.845 0.882 0.412 CB 1.501 18 residues pruned to eliminate duplicates Z: 19 25.834 1.967 0.800 0.880 0.833 0.444 CA 1.495 19 residues pruned to eliminate duplicates Z: 13 16.006 1.851 0.613 0.722 1.000 0.750 N 1.266 13 residues pruned to eliminate duplicates Z: 18 29.102 2.028 0.680 0.905 1.000 0.706 CB 1.474 18 residues pruned to eliminate duplicates Z: 7 7.063 1.744 0.657 0.634 0.667 0.333 N 1.319 6 residues pruned to eliminate duplicates Z: 19 23.066 1.942 0.722 0.893 0.889 0.500 CB 1.313 19 residues pruned to eliminate duplicates Z: 18 16.706 1.866 0.723 0.666 0.765 0.353 N 1.413 18 residues pruned to eliminate duplicates Z: 15 11.195 1.757 0.572 0.413 1.000 0.643 CB 1.187 15 residues pruned to eliminate duplicates Z: 17 13.223 1.825 0.541 0.454 0.938 0.500 CB 1.315 17 residues pruned to eliminate duplicates Z: 17 12.759 1.762 0.571 0.404 1.000 0.500 CB 1.276 17 residues pruned to eliminate duplicates Z: 18 15.479 1.851 0.478 0.449 1.000 0.706 CB 1.445 19 residues pruned to eliminate duplicates Z: 6 4.884 1.782 0.464 0.309 0.800 0.400 CB 1.294 Z: 8 3.531 1.401 0.848 0.332 0.714 0.286 CA 0.867 8 residues pruned to eliminate duplicates Z: 17 14.324 1.839 0.628 0.459 0.938 0.625 CB 1.330 21 residues pruned to eliminate duplicates Z: 6 2.690 1.483 0.212 0.351 1.000 0.400 CA 0.786 6 residues pruned to eliminate duplicates Z: 18 12.553 1.775 0.551 0.395 0.882 0.588 CB 1.401 18 residues pruned to eliminate duplicates Z: 15 7.250 1.635 0.501 0.351 0.786 0.429 CB 1.181 16 residues pruned to eliminate duplicates Z: 9 7.195 1.647 0.371 0.808 0.875 0.625 CB 0.985 9 residues pruned to eliminate duplicates Z: 7 6.721 1.793 0.312 0.817 0.833 0.500 CB 1.062 7 residues pruned to eliminate duplicates Z: 9 6.965 1.654 0.288 0.755 0.875 0.250 CB 1.053 9 residues pruned to eliminate duplicates Z: 8 7.650 1.822 0.472 0.581 0.857 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 8 8.309 1.616 0.481 0.813 1.000 0.286 CB 0.999 9 residues pruned to eliminate duplicates Z: 10 9.168 1.606 0.433 0.851 1.000 0.778 CB 0.983 9 residues pruned to eliminate duplicates Z: 11 8.388 1.541 0.499 0.824 1.000 0.600 CB 0.867 11 residues pruned to eliminate duplicates Z: 19 11.041 1.832 0.193 0.508 0.889 0.611 CB 1.329 19 residues pruned to eliminate duplicates Z: 8 11.264 1.985 0.310 0.759 0.857 0.571 CA 1.517 8 residues pruned to eliminate duplicates Z: 29 10.587 1.763 0.259 0.420 0.750 0.464 CB 1.305 57 residues pruned to eliminate duplicates Z: 10 8.986 1.794 0.196 0.762 1.000 0.667 CB 1.106 Z: 9 12.386 1.977 0.146 0.840 1.000 0.625 CB 1.443 10 residues pruned to eliminate duplicates Z: 9 13.579 1.957 0.225 0.840 1.000 0.875 CA 1.495 9 residues pruned to eliminate duplicates Z: 9 12.156 1.898 0.291 0.768 1.000 0.750 CA 1.383 9 residues pruned to eliminate duplicates Z: 19 12.434 1.888 0.335 0.521 0.889 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 13 9.372 1.701 0.237 0.645 1.000 0.750 CA 1.123 13 residues pruned to eliminate duplicates Z: 29 11.079 1.762 0.242 0.457 0.821 0.429 CB 1.217 38 residues pruned to eliminate duplicates Z: 7 4.438 1.405 1.048 0.493 0.667 0.667 CB 0.952 7 residues pruned to eliminate duplicates Z: 26 13.578 1.831 0.285 0.540 0.880 0.640 CB 1.261 28 residues pruned to eliminate duplicates Z: 12 11.049 1.912 0.451 0.741 0.909 0.636 CB 1.065 8 residues pruned to eliminate duplicates Z: 12 12.605 1.908 0.139 0.853 1.000 0.727 CA 1.293 11 residues pruned to eliminate duplicates Z: 7 13.116 1.994 0.330 0.850 1.000 0.667 CB 1.495 7 residues pruned to eliminate duplicates Z: 10 7.231 2.028 0.118 0.438 0.889 0.667 CA 1.274 10 residues pruned to eliminate duplicates Z: 18 11.658 1.742 0.635 0.508 0.824 0.471 CB 1.195 18 residues pruned to eliminate duplicates Z: 12 9.729 1.853 0.547 0.710 0.818 0.636 CB 1.033 12 residues pruned to eliminate duplicates Z: 27 18.830 1.973 0.369 0.608 0.923 0.692 CB 1.336 29 residues pruned to eliminate duplicates Z: 12 15.762 1.869 0.664 0.818 0.909 0.818 CB 1.275 12 residues pruned to eliminate duplicates Z: 11 13.575 2.018 0.470 0.745 0.900 0.500 CB 1.292 11 residues pruned to eliminate duplicates Z: 14 4.340 1.593 0.314 0.453 0.615 0.231 CB 0.981 14 residues pruned to eliminate duplicates Z: 10 12.799 1.967 0.662 0.710 0.889 0.333 CB 1.214 10 residues pruned to eliminate duplicates Z: 19 7.389 1.788 0.114 0.445 0.833 0.444 CB 1.110 19 residues pruned to eliminate duplicates Z: 17 7.541 1.756 0.270 0.377 0.812 0.438 CB 1.187 17 residues pruned to eliminate duplicates Z: 9 4.707 1.649 0.380 0.354 0.750 0.625 CB 1.143 Z: 6 3.164 1.468 0.512 0.238 0.800 0.600 O 1.080 Z: 8 6.312 1.552 0.441 0.472 1.000 0.286 CA 1.097 14 residues pruned to eliminate duplicates Z: 17 10.235 1.850 0.169 0.518 0.938 0.375 CB 1.239 27 residues pruned to eliminate duplicates Z: 6 4.645 1.445 0.691 0.423 1.000 0.600 CA 0.921 6 residues pruned to eliminate duplicates Z: 19 9.269 1.768 0.227 0.386 0.889 0.278 CB 1.279 19 residues pruned to eliminate duplicates Z: 16 8.218 1.847 0.266 0.362 0.867 0.467 CB 1.215 16 residues pruned to eliminate duplicates Z: 17 10.769 1.910 0.380 0.490 0.812 0.438 CB 1.270 17 residues pruned to eliminate duplicates Z: 11 4.757 1.441 0.407 0.345 0.900 0.100 N 0.975 6 residues pruned to eliminate duplicates Z: 7 4.060 1.269 0.077 0.772 1.000 0.667 N 0.954 7 residues pruned to eliminate duplicates Z: 7 5.034 1.417 0.169 0.613 1.000 0.833 N 1.114 7 residues pruned to eliminate duplicates Z: 7 3.954 1.412 0.305 0.462 0.833 0.667 CB 1.092 4 residues pruned to eliminate duplicates Z: 8 4.089 1.333 0.166 0.722 0.857 0.571 N 0.949 8 residues pruned to eliminate duplicates Z: 9 10.097 1.828 0.338 0.552 1.000 0.750 CA 1.387 14 residues pruned to eliminate duplicates Z: 15 20.927 1.822 0.533 0.842 1.000 0.786 CA 1.491 15 residues pruned to eliminate duplicates Z: 15 17.725 1.958 0.837 0.732 0.786 0.500 CB 1.361 15 residues pruned to eliminate duplicates Z: 15 23.102 1.994 0.739 0.717 1.000 0.500 CB 1.463 15 residues pruned to eliminate duplicates Z: 15 19.091 1.922 0.760 0.730 0.857 0.786 CB 1.430 15 residues pruned to eliminate duplicates Z: 16 17.132 2.002 0.717 0.612 0.867 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 14 18.012 2.053 0.551 0.746 0.923 0.769 CB 1.364 14 residues pruned to eliminate duplicates Z: 12 21.514 2.182 0.672 0.840 0.909 0.364 CB 1.460 12 residues pruned to eliminate duplicates Z: 13 18.424 2.036 0.781 0.810 0.833 0.167 CB 1.344 13 residues pruned to eliminate duplicates Z: 19 20.222 1.855 0.829 0.634 0.944 0.556 CB 1.312 19 residues pruned to eliminate duplicates Z: 15 22.896 1.986 0.928 0.772 0.929 0.643 CB 1.353 15 residues pruned to eliminate duplicates Z: 23 23.246 1.849 0.742 0.796 0.955 0.727 CB 1.244 23 residues pruned to eliminate duplicates Z: 21 14.836 1.721 0.780 0.676 0.800 0.550 CB 1.151 21 residues pruned to eliminate duplicates Z: 19 31.559 2.049 0.891 0.910 1.000 0.722 CB 1.361 19 residues pruned to eliminate duplicates Z: 11 8.124 1.882 0.454 0.271 0.900 0.300 N 1.353 11 residues pruned to eliminate duplicates Z: 6 9.574 1.959 0.465 0.710 1.000 0.800 CB 1.233 6 residues pruned to eliminate duplicates Z: 10 7.909 1.742 0.747 0.576 1.000 0.444 CB 0.805 9 residues pruned to eliminate duplicates Z: 7 15.930 1.963 0.729 0.795 1.000 0.833 CB 1.480 7 residues pruned to eliminate duplicates 321 residues left after pruning, divided into chains as follows: A: 15 B: 11 C: 10 D: 8 E: 6 F: 8 G: 13 H: 6 I: 17 J: 9 K: 14 L: 13 M: 21 N: 19 O: 20 P: 18 Q: 10 R: 29 S: 26 T: 27 U: 21 CC for partial structure against native data = 25.33 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.426, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3225 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 601 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 13.060 1.731 0.343 0.724 0.923 0.923 CA 1.380 B: 13 16.278 1.809 0.408 0.811 1.000 0.833 CA 1.408 15 residues pruned to eliminate duplicates C: 11 15.245 1.996 0.527 0.860 1.000 0.900 CB 1.163 D: 14 12.480 1.916 0.449 0.392 0.923 0.385 CB 1.514 E: 11 18.969 2.170 0.403 0.862 0.900 0.700 CB 1.607 F: 19 24.267 1.888 0.526 0.903 1.000 0.722 CB 1.415 G: 8 8.695 1.875 0.106 0.849 1.000 0.714 CB 1.176 8 residues pruned to eliminate duplicates H: 7 13.416 1.986 0.393 0.845 0.833 0.667 CA 1.766 I: 10 10.679 2.053 -0.029 0.873 1.000 0.778 CB 1.301 10 residues pruned to eliminate duplicates J: 20 26.299 1.840 0.914 0.915 0.947 0.737 CB 1.278 K: 13 11.242 1.776 0.346 0.831 1.000 0.833 CB 1.020 13 residues pruned to eliminate duplicates L: 13 13.630 1.792 0.324 0.812 0.833 0.667 N 1.517 13 residues pruned to eliminate duplicates M: 13 26.283 1.997 0.724 0.893 1.000 0.583 CA 1.583 7 residues pruned to eliminate duplicates N: 16 14.071 1.854 0.334 0.812 0.867 0.667 CB 1.292 16 residues pruned to eliminate duplicates O: 12 18.508 1.976 0.591 0.811 1.000 0.636 CB 1.354 11 residues pruned to eliminate duplicates P: 7 15.001 2.089 0.367 0.819 1.000 0.667 CB 1.626 7 residues pruned to eliminate duplicates Q: 12 8.659 1.850 0.557 0.447 0.818 0.545 CB 1.170 R: 20 30.048 1.897 1.041 0.882 1.000 0.684 CB 1.288 13 residues pruned to eliminate duplicates S: 11 21.625 1.883 0.766 0.869 1.000 0.800 CA 1.502 11 residues pruned to eliminate duplicates T: 19 13.576 1.879 0.497 0.345 0.944 0.500 CB 1.426 14 residues pruned to eliminate duplicates U: 22 11.983 1.814 0.355 0.320 0.905 0.524 CB 1.433 19 residues pruned to eliminate duplicates V: 12 15.458 1.894 0.413 0.864 1.000 0.909 CB 1.277 11 residues pruned to eliminate duplicates W: 11 12.996 1.924 0.109 0.889 1.000 0.900 CB 1.386 11 residues pruned to eliminate duplicates X: 10 20.449 2.075 0.550 0.831 1.000 0.778 CB 1.592 10 residues pruned to eliminate duplicates Y: 9 12.153 1.892 0.201 0.773 1.000 0.750 N 1.485 8 residues pruned to eliminate duplicates Z: 19 26.541 1.881 0.706 0.931 1.000 0.833 CA 1.362 19 residues pruned to eliminate duplicates Z: 12 17.845 1.942 0.570 0.805 0.909 0.636 CA 1.488 12 residues pruned to eliminate duplicates Z: 9 13.332 1.660 0.763 0.869 1.000 0.625 CA 1.176 Z: 18 20.188 1.884 0.811 0.864 0.882 0.412 CB 1.193 18 residues pruned to eliminate duplicates Z: 11 14.076 1.830 0.280 0.888 1.000 0.900 CA 1.369 Z: 18 23.118 1.913 0.601 0.882 1.000 0.824 CB 1.324 19 residues pruned to eliminate duplicates Z: 9 15.070 1.755 0.730 0.887 1.000 1.000 CB 1.265 9 residues pruned to eliminate duplicates Z: 13 15.322 1.805 0.334 0.803 0.917 0.833 CB 1.537 13 residues pruned to eliminate duplicates Z: 11 12.571 1.859 0.634 0.680 0.900 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 6 3.640 1.585 0.377 0.403 0.600 0.400 CB 1.376 Z: 15 14.025 1.945 0.638 0.839 0.857 0.643 CB 1.025 Z: 12 14.496 1.764 0.420 0.844 0.909 0.727 CA 1.428 12 residues pruned to eliminate duplicates Z: 19 18.501 1.848 0.408 0.876 1.000 0.833 CB 1.218 18 residues pruned to eliminate duplicates Z: 10 12.431 1.862 0.272 0.851 1.000 1.000 N 1.296 Z: 11 16.818 1.936 0.651 0.844 0.900 0.600 CA 1.376 Z: 6 3.000 1.380 -0.128 0.826 1.000 0.600 N 0.841 Z: 12 13.334 1.865 0.153 0.838 1.000 0.818 CA 1.397 12 residues pruned to eliminate duplicates Z: 12 14.668 1.964 0.201 0.817 1.000 0.818 CB 1.424 12 residues pruned to eliminate duplicates Z: 8 6.745 1.709 0.389 0.348 1.000 0.571 CB 1.266 Z: 6 3.054 1.484 0.454 0.296 0.800 0.600 N 0.994 Z: 8 5.578 1.943 0.065 0.564 0.857 0.286 CB 1.117 Z: 6 4.729 1.938 0.157 0.595 0.800 0.600 CB 1.077 Z: 18 22.379 1.888 0.836 0.871 0.824 0.529 CB 1.388 18 residues pruned to eliminate duplicates Z: 8 5.137 1.710 0.053 0.573 0.857 0.429 CB 1.172 Z: 15 4.941 1.542 0.461 0.262 0.714 0.357 CB 1.077 Z: 11 8.799 1.958 0.513 0.383 0.700 0.400 CA 1.521 11 residues pruned to eliminate duplicates Z: 13 14.641 1.858 0.239 0.858 0.917 0.833 CB 1.475 13 residues pruned to eliminate duplicates Z: 6 2.671 1.572 0.209 0.294 0.800 0.400 CB 0.989 Z: 7 6.464 2.004 0.028 0.846 0.833 0.667 CB 1.142 Z: 21 22.829 1.808 0.731 0.885 0.950 0.750 CB 1.240 21 residues pruned to eliminate duplicates Z: 10 9.924 1.918 0.320 0.875 0.889 0.667 CB 1.069 10 residues pruned to eliminate duplicates Z: 11 11.186 1.909 0.407 0.727 1.000 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 8 3.449 1.713 0.041 0.492 0.714 0.429 CB 1.031 Z: 12 15.011 1.829 0.429 0.818 1.000 0.727 CB 1.314 12 residues pruned to eliminate duplicates Z: 18 13.555 1.783 0.730 0.818 0.647 0.647 CB 1.249 18 residues pruned to eliminate duplicates Z: 12 7.852 1.781 0.207 0.374 1.000 0.455 CB 1.260 12 residues pruned to eliminate duplicates Z: 12 14.049 1.717 0.676 0.879 1.000 0.818 CA 1.067 11 residues pruned to eliminate duplicates Z: 20 11.768 1.835 0.395 0.290 0.947 0.474 CB 1.409 20 residues pruned to eliminate duplicates Z: 11 3.533 1.624 -0.129 0.510 0.900 0.300 CB 0.869 Z: 15 18.058 1.934 0.897 0.874 0.929 0.571 CB 1.031 14 residues pruned to eliminate duplicates Z: 14 6.088 1.613 0.592 0.283 0.846 0.308 CB 0.992 9 residues pruned to eliminate duplicates Z: 8 10.473 1.944 0.120 0.833 1.000 0.571 CA 1.365 8 residues pruned to eliminate duplicates Z: 6 4.940 1.492 0.893 0.607 0.800 0.800 CB 0.884 Z: 7 4.820 1.562 0.416 0.468 0.833 0.333 O 1.104 Z: 7 3.307 1.887 0.139 0.452 0.833 0.667 CB 0.791 Z: 6 4.508 1.429 0.427 0.585 1.000 0.400 CB 0.912 Z: 11 7.510 1.665 0.476 0.817 0.700 0.400 CB 1.049 11 residues pruned to eliminate duplicates Z: 7 4.309 1.493 0.413 0.565 0.833 0.500 CB 0.939 Z: 8 5.155 1.678 0.461 0.833 1.000 0.857 CB 0.596 Z: 12 17.573 2.084 0.477 0.865 0.909 0.818 CA 1.387 12 residues pruned to eliminate duplicates Z: 6 2.568 1.469 0.369 0.538 0.800 0.400 CA 0.688 Z: 15 12.590 1.951 0.296 0.876 0.929 0.857 CB 1.041 15 residues pruned to eliminate duplicates Z: 11 18.574 1.893 0.573 0.853 1.000 0.800 CA 1.458 11 residues pruned to eliminate duplicates Z: 11 3.668 1.614 0.453 0.205 0.600 0.400 N 1.170 Z: 10 14.451 2.212 0.188 0.863 0.889 0.556 CB 1.512 10 residues pruned to eliminate duplicates Z: 6 7.832 1.494 0.831 0.815 1.000 0.800 N 0.973 Z: 9 12.904 1.664 0.671 0.792 1.000 0.500 N 1.270 9 residues pruned to eliminate duplicates Z: 12 7.461 1.480 0.565 0.427 0.909 0.364 CB 1.152 Z: 7 7.497 1.922 0.081 0.726 1.000 1.000 CB 1.201 Z: 7 4.496 1.659 0.239 0.398 0.833 0.667 N 1.193 8 residues pruned to eliminate duplicates Z: 10 12.387 1.889 0.149 0.885 1.000 0.889 CA 1.374 10 residues pruned to eliminate duplicates Z: 20 22.020 1.951 0.646 0.821 0.895 0.526 CB 1.331 20 residues pruned to eliminate duplicates Z: 8 4.215 1.565 -0.004 0.708 0.857 0.429 CB 0.987 Z: 18 24.257 1.977 0.712 0.921 0.941 0.706 CB 1.299 18 residues pruned to eliminate duplicates Z: 7 11.612 1.786 0.431 0.842 1.000 1.000 CB 1.382 7 residues pruned to eliminate duplicates Z: 12 12.429 1.741 0.380 0.876 0.909 0.909 CA 1.247 12 residues pruned to eliminate duplicates Z: 11 12.420 1.756 0.278 0.838 1.000 0.800 N 1.307 11 residues pruned to eliminate duplicates Z: 9 5.207 1.717 0.655 0.320 0.625 0.500 CB 1.264 Z: 6 5.365 1.522 0.657 0.795 1.000 0.600 CB 0.734 6 residues pruned to eliminate duplicates Z: 6 8.946 1.932 0.973 0.864 1.000 0.800 CB 0.769 5 residues pruned to eliminate duplicates Z: 9 12.368 1.893 0.315 0.847 1.000 0.875 CA 1.304 9 residues pruned to eliminate duplicates Z: 10 13.955 1.934 0.456 0.870 1.000 0.778 CA 1.206 10 residues pruned to eliminate duplicates Z: 7 4.750 1.385 0.355 0.658 1.000 0.500 CB 0.892 Z: 15 15.547 1.914 0.759 0.818 0.929 0.571 CB 1.009 15 residues pruned to eliminate duplicates Z: 14 16.875 1.747 0.723 0.826 0.923 0.692 CB 1.271 14 residues pruned to eliminate duplicates Z: 9 5.137 1.555 0.251 0.309 1.000 0.500 CA 1.154 Z: 12 14.398 1.794 0.599 0.782 1.000 0.818 CB 1.181 12 residues pruned to eliminate duplicates Z: 6 8.119 1.685 0.809 0.752 1.000 0.800 CB 0.952 Z: 10 13.475 1.930 0.369 0.779 0.889 0.444 N 1.496 10 residues pruned to eliminate duplicates 6 1.660 1.469 0.482 0.297 0.400 0.200 N 1.070 ? Z: 9 3.425 1.532 0.352 0.519 1.000 0.375 CB 0.574 Z: 12 15.170 2.047 0.193 0.909 0.909 0.818 CA 1.462 12 residues pruned to eliminate duplicates Z: 12 12.716 1.763 0.427 0.855 0.909 0.727 CB 1.237 11 residues pruned to eliminate duplicates Z: 9 5.765 1.462 0.697 0.435 0.875 0.500 N 1.004 Z: 19 12.596 1.853 0.371 0.424 0.944 0.611 CB 1.338 22 residues pruned to eliminate duplicates Z: 11 12.245 1.680 0.308 0.853 0.900 0.700 CB 1.447 11 residues pruned to eliminate duplicates Z: 9 7.215 1.764 0.592 0.529 0.875 0.625 CA 1.009 9 residues pruned to eliminate duplicates Z: 13 13.010 1.768 0.434 0.823 0.917 0.500 CA 1.221 13 residues pruned to eliminate duplicates Z: 7 5.441 1.760 0.392 0.351 0.833 0.333 CB 1.278 Z: 20 24.103 1.831 0.780 0.885 1.000 0.632 CB 1.226 20 residues pruned to eliminate duplicates Z: 17 7.732 1.661 0.396 0.434 0.812 0.438 CB 1.098 11 residues pruned to eliminate duplicates Z: 14 17.355 2.002 0.714 0.876 0.846 0.615 CB 1.204 15 residues pruned to eliminate duplicates Z: 19 21.338 1.852 0.465 0.926 1.000 0.944 CB 1.299 19 residues pruned to eliminate duplicates Z: 11 7.813 1.630 0.370 0.696 0.900 0.500 CB 1.028 11 residues pruned to eliminate duplicates Z: 7 5.359 1.548 0.723 0.532 0.833 0.500 N 0.954 Z: 21 8.132 1.692 0.458 0.310 0.750 0.300 N 1.213 20 residues pruned to eliminate duplicates Z: 8 9.516 1.875 0.379 0.689 0.857 0.857 CA 1.364 8 residues pruned to eliminate duplicates Z: 6 2.079 1.500 0.699 0.678 0.800 0.400 CB 0.387 Z: 14 14.694 1.900 0.406 0.846 0.923 0.615 CB 1.229 14 residues pruned to eliminate duplicates Z: 17 29.662 2.031 0.792 0.944 1.000 0.812 CB 1.411 26 residues pruned to eliminate duplicates Z: 20 24.719 1.878 0.737 0.886 0.947 0.421 CB 1.324 20 residues pruned to eliminate duplicates Z: 8 3.873 1.595 0.123 0.389 1.000 0.571 CB 0.920 6 residues pruned to eliminate duplicates Z: 14 13.972 1.745 0.375 0.862 1.000 0.692 CB 1.186 15 residues pruned to eliminate duplicates Z: 6 4.037 1.673 0.619 0.513 0.800 0.600 CA 0.822 Z: 12 16.878 1.790 0.777 0.881 1.000 0.727 CA 1.159 9 residues pruned to eliminate duplicates Z: 9 8.340 1.901 0.116 0.751 0.875 0.750 CB 1.269 9 residues pruned to eliminate duplicates Z: 14 6.492 1.780 0.471 0.376 0.769 0.462 CB 1.020 Z: 10 12.978 1.890 0.327 0.881 1.000 1.000 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 10.900 1.988 0.526 0.874 1.000 0.571 CB 0.989 8 residues pruned to eliminate duplicates Z: 7 4.307 1.488 0.287 0.504 0.833 0.500 CA 1.098 Z: 12 12.697 1.732 0.581 0.814 0.909 0.545 CA 1.170 11 residues pruned to eliminate duplicates Z: 7 2.993 1.453 0.322 0.245 1.000 0.667 CB 0.854 Z: 6 2.595 1.334 0.310 0.297 0.800 0.800 CB 1.042 3 residues pruned to eliminate duplicates Z: 7 13.121 2.095 0.190 0.821 1.000 0.667 CB 1.627 7 residues pruned to eliminate duplicates Z: 7 12.266 1.718 0.905 0.808 1.000 0.667 N 1.170 7 residues pruned to eliminate duplicates Z: 15 16.476 1.930 0.742 0.860 0.929 0.714 CB 1.037 15 residues pruned to eliminate duplicates Z: 9 12.196 1.945 0.344 0.723 1.000 0.625 N 1.348 9 residues pruned to eliminate duplicates Z: 8 2.708 1.616 0.075 0.368 0.857 0.143 CB 0.792 Z: 7 9.351 1.731 0.985 0.750 0.833 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 9 2.149 1.449 0.077 0.187 0.750 0.500 N 0.945 Z: 14 14.536 1.960 0.402 0.906 1.000 0.923 CB 1.044 14 residues pruned to eliminate duplicates Z: 26 11.995 1.829 0.220 0.389 0.880 0.560 CB 1.374 16 residues pruned to eliminate duplicates Z: 21 14.816 1.849 0.549 0.420 0.850 0.550 CA 1.479 13 residues pruned to eliminate duplicates Z: 13 3.011 1.596 0.220 0.162 0.583 0.250 N 1.156 8 residues pruned to eliminate duplicates Z: 12 15.122 1.825 0.515 0.771 0.909 0.455 CB 1.427 12 residues pruned to eliminate duplicates Z: 8 2.641 1.514 -0.062 0.379 0.857 0.571 C 0.933 Z: 8 2.242 1.429 0.063 0.467 0.714 0.571 CB 0.807 Z: 9 11.876 1.917 0.516 0.889 1.000 1.000 CB 1.040 10 residues pruned to eliminate duplicates Z: 11 17.325 1.888 0.952 0.676 1.000 0.800 CB 1.265 11 residues pruned to eliminate duplicates 6 1.824 1.513 0.242 0.632 0.800 0.600 CB 0.479 ? Z: 14 19.391 1.959 0.724 0.708 0.923 0.462 N 1.428 14 residues pruned to eliminate duplicates Z: 8 10.708 2.001 0.262 0.884 1.000 0.857 CB 1.159 8 residues pruned to eliminate duplicates Z: 8 5.132 1.689 0.453 0.413 0.714 0.571 CA 1.213 8 residues pruned to eliminate duplicates Z: 10 7.635 1.696 0.130 0.813 0.889 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 7 2.630 1.588 0.092 0.386 0.833 0.667 CB 0.839 Z: 6 3.143 1.257 0.371 0.563 0.800 0.600 CB 0.959 Z: 6 3.185 1.552 0.374 0.381 0.600 0.200 CA 1.263 Z: 6 5.169 1.567 0.258 0.677 0.800 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 10 12.484 2.168 0.228 0.787 0.889 0.667 CA 1.366 10 residues pruned to eliminate duplicates Z: 6 3.563 1.539 0.246 0.285 1.000 0.600 CB 1.059 Z: 8 5.574 1.572 0.315 0.849 1.000 0.857 CB 0.756 7 residues pruned to eliminate duplicates Z: 6 5.961 1.550 0.644 0.375 1.000 0.600 N 1.196 Z: 9 3.875 1.881 -0.127 0.476 0.875 0.250 CB 0.977 9 residues pruned to eliminate duplicates Z: 12 14.516 1.762 0.549 0.817 1.000 0.636 CB 1.217 12 residues pruned to eliminate duplicates Z: 18 5.517 1.578 0.171 0.301 0.882 0.471 CB 1.025 15 residues pruned to eliminate duplicates Z: 8 7.970 1.491 0.797 0.551 1.000 0.714 CB 1.069 Z: 11 7.551 1.720 0.423 0.432 0.900 0.300 CB 1.163 13 residues pruned to eliminate duplicates Z: 12 16.634 1.920 0.584 0.738 1.000 0.545 CB 1.332 11 residues pruned to eliminate duplicates Z: 10 15.451 1.868 0.500 0.823 1.000 0.667 N 1.390 10 residues pruned to eliminate duplicates Z: 19 13.132 1.844 0.521 0.583 0.889 0.500 CB 1.146 20 residues pruned to eliminate duplicates Z: 6 2.392 1.565 0.381 0.591 0.800 0.800 CB 0.567 Z: 6 5.167 1.368 0.664 0.712 0.800 0.600 C 1.048 Z: 12 12.422 1.838 0.578 0.650 0.909 0.636 CA 1.235 11 residues pruned to eliminate duplicates Z: 14 10.351 1.853 0.420 0.593 0.769 0.538 CB 1.298 14 residues pruned to eliminate duplicates Z: 13 11.593 1.946 0.154 0.775 0.917 0.750 CB 1.275 13 residues pruned to eliminate duplicates Z: 10 4.602 1.642 0.265 0.278 0.889 0.333 CB 1.068 Z: 8 3.577 1.553 -0.072 0.479 0.857 0.571 CB 1.118 Z: 18 24.460 1.895 0.851 0.912 0.882 0.471 CA 1.358 18 residues pruned to eliminate duplicates Z: 13 5.906 1.420 0.365 0.486 0.833 0.333 CB 1.071 Z: 13 11.484 1.867 0.436 0.510 0.833 0.417 CA 1.471 12 residues pruned to eliminate duplicates Z: 13 10.579 1.761 0.800 0.523 0.833 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 7 5.491 1.616 0.482 0.569 0.833 0.667 CB 1.051 Z: 9 2.746 1.558 0.532 0.276 0.625 0.500 CB 0.838 13 residues pruned to eliminate duplicates Z: 14 8.749 1.683 0.210 0.455 0.923 0.692 CB 1.352 14 residues pruned to eliminate duplicates Z: 6 2.427 1.617 0.455 0.318 0.800 0.600 CB 0.705 6 residues pruned to eliminate duplicates Z: 6 2.076 1.457 -0.032 0.543 1.000 0.400 CB 0.631 Z: 19 24.978 1.947 0.668 0.903 0.944 0.833 CA 1.368 19 residues pruned to eliminate duplicates Z: 6 5.656 1.381 0.513 0.765 1.000 1.000 N 0.957 6 residues pruned to eliminate duplicates 6 0.462 1.752 0.551 0.872 1.000 1.000 CB 0.055 ? Z: 7 5.156 1.519 0.672 0.562 0.833 0.833 CB 0.936 Z: 6 4.980 1.613 0.225 0.729 1.000 0.400 C 0.917 5 residues pruned to eliminate duplicates Z: 7 3.752 1.576 0.493 0.298 0.667 0.333 CB 1.225 Z: 6 6.013 1.724 0.535 0.453 1.000 0.600 CB 1.067 7 residues pruned to eliminate duplicates Z: 9 5.090 1.594 0.519 0.585 0.875 0.625 CB 0.783 9 residues pruned to eliminate duplicates Z: 12 4.620 1.504 0.603 0.350 0.727 0.636 CB 0.934 Z: 6 2.608 1.493 -0.069 0.211 1.000 0.400 N 1.180 Z: 6 3.525 1.299 0.343 0.722 1.000 0.600 N 0.740 6 residues pruned to eliminate duplicates Z: 8 4.313 1.560 0.178 0.394 0.857 0.286 C 1.158 Z: 6 3.429 1.298 0.738 0.472 0.800 0.800 N 0.874 Z: 19 17.523 1.807 0.735 0.898 0.944 0.611 CB 0.998 19 residues pruned to eliminate duplicates Z: 6 3.858 1.530 0.003 0.688 1.000 0.600 CB 0.946 6 residues pruned to eliminate duplicates Z: 6 5.451 1.290 0.798 0.682 1.000 0.800 C 0.890 Z: 8 3.372 1.461 0.182 0.351 0.714 0.429 O 1.214 Z: 6 3.116 1.185 0.962 0.690 0.800 0.600 CB 0.630 Z: 13 11.545 1.903 0.449 0.392 0.833 0.417 CB 1.625 13 residues pruned to eliminate duplicates Z: 11 5.765 1.534 0.487 0.441 0.700 0.300 CB 1.213 11 residues pruned to eliminate duplicates Z: 17 10.073 1.741 0.491 0.492 0.812 0.438 CB 1.204 12 residues pruned to eliminate duplicates Z: 8 6.443 1.768 0.312 0.383 0.857 0.429 CB 1.387 8 residues pruned to eliminate duplicates Z: 6 2.086 1.783 0.087 0.186 0.600 0.200 CB 1.170 Z: 18 8.254 1.612 0.258 0.598 0.824 0.706 CB 1.092 18 residues pruned to eliminate duplicates Z: 6 2.459 1.584 0.452 0.184 0.600 0.400 CB 1.166 Z: 9 4.779 1.603 0.032 0.354 0.875 0.375 N 1.366 Z: 10 7.436 1.604 0.311 0.592 0.889 0.778 CB 1.214 10 residues pruned to eliminate duplicates Z: 11 8.741 1.870 0.372 0.563 0.800 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 10 10.056 1.861 0.184 0.871 1.000 0.667 CB 1.110 10 residues pruned to eliminate duplicates Z: 8 2.571 1.389 0.245 0.211 0.714 0.571 CB 1.106 Z: 14 18.931 1.996 0.812 0.890 0.846 0.462 CB 1.234 14 residues pruned to eliminate duplicates Z: 9 3.409 1.415 0.028 0.488 0.875 0.625 N 0.959 Z: 8 4.701 1.632 0.681 0.351 0.857 0.571 CB 0.888 9 residues pruned to eliminate duplicates Z: 9 13.424 1.868 0.453 0.864 1.000 0.625 CA 1.282 9 residues pruned to eliminate duplicates Z: 6 2.704 1.342 0.046 0.350 1.000 0.600 CB 1.013 6 1.370 0.961 0.488 0.296 0.800 0.800 C 0.673 ? Using tripeptides from previous cycle as seeds Z: 15 13.658 1.915 0.482 0.373 0.929 0.357 N 1.586 14 residues pruned to eliminate duplicates Z: 6 3.248 1.525 0.268 0.277 1.000 0.800 CA 0.967 6 residues pruned to eliminate duplicates Z: 14 10.937 1.913 0.335 0.462 0.846 0.538 CB 1.459 14 residues pruned to eliminate duplicates Z: 14 13.046 1.873 0.498 0.415 0.923 0.538 N 1.526 14 residues pruned to eliminate duplicates Z: 14 12.454 1.906 0.431 0.428 0.923 0.538 CB 1.479 14 residues pruned to eliminate duplicates Z: 12 14.560 2.038 0.554 0.410 0.909 0.364 CA 1.676 18 residues pruned to eliminate duplicates Z: 6 2.024 1.226 0.304 0.470 0.800 0.400 N 0.730 6 residues pruned to eliminate duplicates Z: 14 14.777 1.895 0.578 0.459 0.923 0.538 CB 1.548 14 residues pruned to eliminate duplicates Z: 6 3.425 1.406 0.263 0.309 1.000 0.600 CB 1.066 5 residues pruned to eliminate duplicates Z: 7 2.357 1.493 0.571 0.281 0.500 0.333 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 4.477 1.609 0.461 0.465 0.800 0.800 CB 1.104 9 residues pruned to eliminate duplicates Z: 6 5.027 1.684 0.733 0.243 1.000 0.400 CB 1.037 9 residues pruned to eliminate duplicates Z: 6 3.770 1.658 -0.098 0.364 1.000 0.600 CA 1.305 6 residues pruned to eliminate duplicates Z: 6 3.590 1.572 0.294 0.402 0.800 0.600 CA 1.095 6 residues pruned to eliminate duplicates Z: 6 6.277 1.909 0.165 0.467 1.000 0.800 CB 1.305 6 residues pruned to eliminate duplicates Z: 6 6.703 1.908 0.225 0.478 1.000 0.800 CB 1.311 6 residues pruned to eliminate duplicates Z: 7 6.700 1.780 0.299 0.447 1.000 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 14 17.640 1.869 0.488 0.740 0.923 0.692 CA 1.537 13 residues pruned to eliminate duplicates Z: 13 14.831 1.806 0.258 0.840 1.000 0.750 CA 1.406 13 residues pruned to eliminate duplicates Z: 12 18.130 1.962 0.448 0.790 1.000 0.636 CB 1.492 12 residues pruned to eliminate duplicates Z: 11 16.262 2.026 0.318 0.813 0.900 0.700 CA 1.629 11 residues pruned to eliminate duplicates Z: 15 11.861 1.780 0.340 0.630 0.857 0.571 N 1.372 15 residues pruned to eliminate duplicates Z: 12 16.207 1.897 0.433 0.764 0.909 0.636 N 1.564 12 residues pruned to eliminate duplicates Z: 13 15.978 1.940 0.295 0.714 0.917 0.500 CA 1.651 13 residues pruned to eliminate duplicates Z: 15 11.388 1.788 0.506 0.579 0.786 0.714 CB 1.333 15 residues pruned to eliminate duplicates Z: 12 17.891 1.978 0.339 0.808 1.000 0.818 CA 1.557 13 residues pruned to eliminate duplicates Z: 12 20.399 1.875 0.535 0.907 1.000 0.909 CA 1.518 13 residues pruned to eliminate duplicates Z: 13 19.788 1.846 0.477 0.853 1.000 0.667 N 1.548 13 residues pruned to eliminate duplicates Z: 6 2.072 1.754 0.380 0.267 0.600 0.200 CB 0.832 Z: 12 15.986 1.988 0.670 0.695 0.909 0.636 CA 1.335 12 residues pruned to eliminate duplicates Z: 16 15.403 1.924 0.585 0.584 0.933 0.467 CB 1.289 16 residues pruned to eliminate duplicates Z: 10 9.862 1.909 0.519 0.446 0.889 0.444 CB 1.348 18 residues pruned to eliminate duplicates Z: 9 9.053 1.611 0.428 0.774 0.875 0.500 CA 1.248 9 residues pruned to eliminate duplicates Z: 11 16.495 2.004 0.615 0.668 0.900 0.100 CB 1.532 11 residues pruned to eliminate duplicates Z: 13 14.630 1.953 0.595 0.577 0.917 0.333 CB 1.374 13 residues pruned to eliminate duplicates Z: 16 12.828 1.826 0.387 0.538 0.933 0.600 CB 1.350 16 residues pruned to eliminate duplicates Z: 14 12.933 1.916 0.506 0.670 0.846 0.462 CA 1.256 14 residues pruned to eliminate duplicates Z: 16 17.076 1.830 0.736 0.622 1.000 0.333 CB 1.237 15 residues pruned to eliminate duplicates Z: 12 16.330 1.723 0.810 0.853 0.909 0.455 CB 1.283 13 residues pruned to eliminate duplicates Z: 11 19.061 1.883 0.825 0.870 0.900 0.600 N 1.422 11 residues pruned to eliminate duplicates Z: 10 11.970 1.917 0.661 0.749 1.000 0.667 CB 1.003 10 residues pruned to eliminate duplicates Z: 9 13.284 2.039 0.423 0.878 1.000 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 9 13.197 2.014 0.577 0.832 1.000 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 9 9.625 1.969 0.702 0.661 0.875 0.625 CB 0.999 9 residues pruned to eliminate duplicates Z: 9 17.843 2.006 0.768 0.799 1.000 0.750 CB 1.369 9 residues pruned to eliminate duplicates Z: 11 13.152 1.770 0.612 0.864 1.000 0.800 CB 1.068 10 residues pruned to eliminate duplicates Z: 10 16.039 1.842 0.694 0.898 1.000 0.889 N 1.225 9 residues pruned to eliminate duplicates Z: 15 16.495 1.932 0.616 0.884 1.000 0.714 CB 1.020 15 residues pruned to eliminate duplicates Z: 15 17.953 1.978 0.871 0.864 0.929 0.714 CB 1.023 15 residues pruned to eliminate duplicates Z: 14 15.284 1.956 0.799 0.860 0.923 0.769 CB 0.960 14 residues pruned to eliminate duplicates Z: 13 14.365 2.047 0.730 0.827 0.833 0.667 CB 1.059 13 residues pruned to eliminate duplicates Z: 13 14.306 2.008 0.728 0.802 0.833 0.583 CB 1.097 13 residues pruned to eliminate duplicates Z: 15 19.554 1.966 0.846 0.823 0.929 0.714 CB 1.172 15 residues pruned to eliminate duplicates Z: 17 14.376 1.834 0.725 0.816 0.875 0.562 CB 0.986 17 residues pruned to eliminate duplicates Z: 14 19.661 1.940 0.979 0.908 0.923 0.462 CB 1.093 13 residues pruned to eliminate duplicates Z: 14 13.263 1.878 1.248 0.847 0.769 0.308 CB 0.841 14 residues pruned to eliminate duplicates Z: 13 10.459 1.814 1.102 0.591 0.750 0.500 CB 0.968 13 residues pruned to eliminate duplicates Z: 15 14.215 1.963 0.898 0.876 0.714 0.571 CB 1.037 15 residues pruned to eliminate duplicates Z: 14 15.743 1.892 0.991 0.859 0.923 0.615 CB 0.924 14 residues pruned to eliminate duplicates Z: 9 12.422 2.078 0.488 0.720 1.000 0.750 CB 1.164 9 residues pruned to eliminate duplicates Z: 7 16.826 2.215 0.681 0.821 1.000 0.500 CA 1.397 7 residues pruned to eliminate duplicates Z: 8 14.781 2.037 0.785 0.720 1.000 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 8 10.641 1.947 0.631 0.694 0.857 0.571 CA 1.237 8 residues pruned to eliminate duplicates Z: 9 8.089 1.842 0.623 0.742 0.750 0.750 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 11.894 1.946 0.706 0.770 0.889 0.778 CB 1.058 10 residues pruned to eliminate duplicates Z: 10 12.654 1.923 0.717 0.806 0.889 0.778 CB 1.100 10 residues pruned to eliminate duplicates Z: 16 9.993 1.822 0.440 0.623 0.733 0.600 CB 1.194 16 residues pruned to eliminate duplicates Z: 14 10.271 1.830 0.349 0.647 0.846 0.769 CB 1.189 14 residues pruned to eliminate duplicates Z: 14 13.092 1.845 0.636 0.656 0.846 0.538 CA 1.230 14 residues pruned to eliminate duplicates Z: 15 15.134 1.826 0.638 0.674 0.929 0.429 CB 1.241 13 residues pruned to eliminate duplicates Z: 16 16.603 1.688 0.557 0.792 0.933 0.867 CA 1.353 12 residues pruned to eliminate duplicates Z: 13 14.766 1.741 0.573 0.761 0.917 0.667 CB 1.347 13 residues pruned to eliminate duplicates Z: 18 11.119 1.752 0.381 0.612 0.824 0.412 CB 1.216 19 residues pruned to eliminate duplicates Z: 12 15.169 1.817 0.499 0.877 0.909 0.818 CA 1.341 12 residues pruned to eliminate duplicates Z: 17 11.403 1.680 0.363 0.659 0.812 0.625 CA 1.323 17 residues pruned to eliminate duplicates Z: 17 13.694 1.718 0.583 0.590 0.875 0.500 CB 1.320 17 residues pruned to eliminate duplicates Z: 13 15.297 1.810 0.571 0.674 0.917 0.583 CB 1.443 13 residues pruned to eliminate duplicates Z: 20 13.066 1.649 0.639 0.552 0.842 0.421 CB 1.252 19 residues pruned to eliminate duplicates Z: 12 19.876 1.841 0.770 0.881 1.000 0.727 CB 1.332 12 residues pruned to eliminate duplicates Z: 16 14.513 1.623 0.621 0.659 0.933 0.667 CB 1.316 22 residues pruned to eliminate duplicates Z: 12 19.010 1.838 0.684 0.823 1.000 0.727 CA 1.400 13 residues pruned to eliminate duplicates Z: 13 18.576 1.706 0.788 0.783 1.000 0.583 CB 1.370 13 residues pruned to eliminate duplicates Z: 16 14.065 1.608 0.702 0.719 0.933 0.533 CA 1.166 16 residues pruned to eliminate duplicates Z: 9 8.650 1.926 0.248 0.536 0.875 0.375 N 1.403 9 residues pruned to eliminate duplicates Z: 13 7.357 1.620 0.423 0.445 0.750 0.333 CB 1.299 13 residues pruned to eliminate duplicates Z: 9 7.230 1.868 0.236 0.512 0.750 0.250 CB 1.459 9 residues pruned to eliminate duplicates Z: 18 15.217 1.802 0.568 0.672 0.882 0.412 CB 1.263 18 residues pruned to eliminate duplicates Z: 14 18.027 1.950 0.625 0.775 0.923 0.231 N 1.342 14 residues pruned to eliminate duplicates Z: 16 15.446 1.860 0.540 0.770 0.933 0.333 CB 1.174 16 residues pruned to eliminate duplicates Z: 15 25.898 1.979 0.903 0.851 1.000 0.429 CB 1.361 15 residues pruned to eliminate duplicates Z: 20 22.486 1.891 0.737 0.803 0.947 0.474 CB 1.273 20 residues pruned to eliminate duplicates Z: 20 23.846 1.880 0.825 0.786 1.000 0.421 CB 1.240 20 residues pruned to eliminate duplicates Z: 11 15.242 1.925 1.092 0.756 0.900 0.400 CB 1.059 11 residues pruned to eliminate duplicates Z: 13 18.352 1.863 1.024 0.673 0.917 0.417 CB 1.307 13 residues pruned to eliminate duplicates Z: 19 28.778 1.960 0.949 0.882 0.944 0.556 CB 1.361 19 residues pruned to eliminate duplicates Z: 18 30.229 1.988 0.906 0.890 1.000 0.529 CB 1.392 18 residues pruned to eliminate duplicates Z: 19 26.199 1.966 0.828 0.862 1.000 0.500 CB 1.261 19 residues pruned to eliminate duplicates Z: 14 18.249 1.860 1.043 0.831 0.923 0.538 CB 1.084 14 residues pruned to eliminate duplicates Z: 15 15.519 1.824 0.999 0.753 0.786 0.429 CB 1.155 15 residues pruned to eliminate duplicates Z: 15 20.842 1.853 1.229 0.851 0.857 0.429 CB 1.165 15 residues pruned to eliminate duplicates Z: 8 8.644 1.919 0.718 0.756 0.857 0.714 CB 0.920 8 residues pruned to eliminate duplicates Z: 18 10.871 1.767 0.645 0.670 0.706 0.471 CB 1.098 17 residues pruned to eliminate duplicates Z: 19 21.387 1.843 0.780 0.854 0.944 0.722 CB 1.201 20 residues pruned to eliminate duplicates Z: 20 23.304 1.813 0.756 0.894 0.947 0.737 CB 1.271 20 residues pruned to eliminate duplicates Z: 14 8.539 1.740 0.693 0.492 0.769 0.462 CB 1.054 14 residues pruned to eliminate duplicates Z: 20 23.567 1.888 0.764 0.861 0.947 0.632 CA 1.259 20 residues pruned to eliminate duplicates Z: 18 26.862 1.894 0.892 0.873 1.000 0.588 CB 1.324 18 residues pruned to eliminate duplicates Z: 16 19.336 1.823 0.978 0.793 0.867 0.600 CB 1.235 15 residues pruned to eliminate duplicates Z: 19 26.651 1.882 0.837 0.901 1.000 0.556 CB 1.297 20 residues pruned to eliminate duplicates Z: 20 24.399 1.842 0.902 0.860 1.000 0.632 CB 1.175 19 residues pruned to eliminate duplicates Z: 20 17.165 1.801 0.641 0.855 0.947 0.579 CB 1.038 20 residues pruned to eliminate duplicates Z: 13 9.422 1.600 0.398 0.762 0.917 0.750 CA 1.051 13 residues pruned to eliminate duplicates Z: 18 25.742 1.938 0.750 0.889 0.941 0.529 CB 1.408 20 residues pruned to eliminate duplicates Z: 15 18.930 1.849 0.883 0.858 0.857 0.643 CB 1.248 15 residues pruned to eliminate duplicates Z: 7 5.533 1.572 0.228 0.822 0.833 0.833 CB 1.062 7 residues pruned to eliminate duplicates Z: 8 6.365 1.694 0.295 0.588 0.714 0.571 N 1.411 8 residues pruned to eliminate duplicates Z: 19 18.107 1.818 0.779 0.795 0.944 0.667 CB 1.079 18 residues pruned to eliminate duplicates Z: 19 22.497 1.918 0.785 0.874 0.944 0.333 CB 1.193 19 residues pruned to eliminate duplicates Z: 20 14.141 1.919 0.428 0.428 0.895 0.474 CB 1.426 36 residues pruned to eliminate duplicates Z: 7 3.171 1.373 0.224 0.367 0.833 0.333 CB 1.066 7 residues pruned to eliminate duplicates Z: 20 14.464 1.868 0.517 0.363 1.000 0.684 CB 1.358 20 residues pruned to eliminate duplicates Z: 7 3.566 1.842 -0.084 0.336 0.833 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 18 16.655 1.972 0.501 0.475 0.941 0.706 CB 1.486 18 residues pruned to eliminate duplicates Z: 19 13.120 1.931 0.423 0.394 0.889 0.500 CB 1.417 19 residues pruned to eliminate duplicates Z: 20 13.487 1.883 0.407 0.396 0.895 0.684 CB 1.457 20 residues pruned to eliminate duplicates Z: 19 15.999 1.912 0.498 0.391 1.000 0.500 CB 1.477 19 residues pruned to eliminate duplicates Z: 8 4.680 1.510 0.679 0.345 0.857 0.571 CA 0.963 8 residues pruned to eliminate duplicates Z: 19 15.727 1.938 0.416 0.395 1.000 0.722 CB 1.510 19 residues pruned to eliminate duplicates Z: 17 15.522 1.980 0.418 0.409 1.000 0.625 CB 1.520 17 residues pruned to eliminate duplicates Z: 21 14.155 1.853 0.396 0.369 1.000 0.600 CB 1.408 21 residues pruned to eliminate duplicates Z: 18 15.375 1.970 0.422 0.465 1.000 0.529 CB 1.380 18 residues pruned to eliminate duplicates Z: 19 12.809 1.917 0.325 0.462 0.889 0.611 CB 1.390 19 residues pruned to eliminate duplicates Z: 9 7.431 1.567 0.216 0.803 1.000 0.625 CB 1.058 8 residues pruned to eliminate duplicates Z: 6 8.642 1.728 0.463 0.774 1.000 0.800 CB 1.200 8 residues pruned to eliminate duplicates Z: 11 10.262 1.582 0.646 0.887 0.900 0.600 CB 0.999 8 residues pruned to eliminate duplicates Z: 6 6.253 1.637 0.504 0.800 1.000 0.600 CB 0.873 6 residues pruned to eliminate duplicates Z: 8 4.971 1.595 0.915 0.486 0.714 0.429 CB 0.873 8 residues pruned to eliminate duplicates Z: 8 7.228 1.516 0.508 0.759 0.857 0.571 CA 1.107 9 residues pruned to eliminate duplicates Z: 8 8.514 1.540 0.492 0.847 1.000 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 20 11.745 1.873 0.239 0.572 0.842 0.684 CB 1.286 31 residues pruned to eliminate duplicates Z: 11 9.117 1.799 0.495 0.568 0.800 0.700 CA 1.255 Z: 9 15.678 1.971 0.518 0.798 1.000 0.625 CA 1.427 11 residues pruned to eliminate duplicates Z: 11 8.366 1.784 0.403 0.616 0.700 0.600 CB 1.353 11 residues pruned to eliminate duplicates Z: 27 17.474 1.845 0.434 0.529 0.923 0.615 CB 1.363 29 residues pruned to eliminate duplicates Z: 8 13.828 1.968 0.555 0.741 1.000 0.714 CA 1.376 9 residues pruned to eliminate duplicates Z: 9 11.178 1.757 0.565 0.751 1.000 0.625 CA 1.149 9 residues pruned to eliminate duplicates Z: 31 18.328 1.840 0.470 0.526 0.833 0.500 CB 1.446 31 residues pruned to eliminate duplicates Z: 31 14.896 1.841 0.357 0.446 0.867 0.467 CB 1.327 29 residues pruned to eliminate duplicates Z: 6 3.008 1.409 0.338 0.434 1.000 0.800 CA 0.764 6 residues pruned to eliminate duplicates Z: 24 21.357 1.973 0.446 0.588 0.957 0.609 CB 1.500 24 residues pruned to eliminate duplicates Z: 18 10.332 1.859 0.283 0.577 0.706 0.529 CB 1.382 18 residues pruned to eliminate duplicates Z: 31 12.873 1.808 0.294 0.440 0.833 0.500 CB 1.284 31 residues pruned to eliminate duplicates Z: 13 14.247 1.900 0.356 0.790 0.917 0.750 CB 1.350 13 residues pruned to eliminate duplicates Z: 18 13.640 1.913 0.422 0.510 0.882 0.647 CA 1.364 18 residues pruned to eliminate duplicates Z: 16 17.263 2.019 0.521 0.550 0.867 0.600 CA 1.595 16 residues pruned to eliminate duplicates Z: 16 10.029 1.910 0.308 0.534 0.800 0.667 CB 1.253 16 residues pruned to eliminate duplicates Z: 25 18.515 1.951 0.339 0.599 0.875 0.667 N 1.505 25 residues pruned to eliminate duplicates Z: 12 14.034 2.064 0.266 0.694 0.909 0.818 CB 1.493 12 residues pruned to eliminate duplicates Z: 28 19.215 1.958 0.193 0.655 0.926 0.667 CB 1.481 28 residues pruned to eliminate duplicates Z: 19 12.526 1.928 0.214 0.585 0.833 0.389 CB 1.395 19 residues pruned to eliminate duplicates Z: 18 11.272 1.867 0.414 0.600 0.824 0.529 CB 1.143 18 residues pruned to eliminate duplicates Z: 13 12.151 1.858 0.464 0.582 1.000 0.333 N 1.192 13 residues pruned to eliminate duplicates Z: 28 20.456 1.918 0.419 0.586 0.963 0.667 CB 1.383 30 residues pruned to eliminate duplicates Z: 9 8.270 1.562 0.613 0.830 1.000 0.750 CB 0.872 9 residues pruned to eliminate duplicates Z: 20 8.123 1.794 0.273 0.429 0.789 0.316 CB 1.112 20 residues pruned to eliminate duplicates Z: 6 2.848 1.652 -0.138 0.414 0.800 0.400 CA 1.223 6 residues pruned to eliminate duplicates Z: 16 10.989 1.866 0.314 0.540 0.867 0.600 CB 1.284 16 residues pruned to eliminate duplicates Z: 18 10.857 1.867 0.486 0.320 0.882 0.235 CB 1.311 18 residues pruned to eliminate duplicates Z: 6 3.490 1.469 0.547 0.163 1.000 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 11 6.965 1.920 0.363 0.278 0.700 0.300 CB 1.545 9 residues pruned to eliminate duplicates 6 1.984 1.613 0.338 0.386 0.600 0.400 CB 0.773 ? Z: 6 2.511 1.331 0.056 0.636 0.800 0.200 CA 0.879 Z: 7 4.994 1.413 0.235 0.626 1.000 0.333 N 1.038 11 residues pruned to eliminate duplicates Z: 10 4.784 1.403 0.195 0.492 0.889 0.556 N 1.079 8 residues pruned to eliminate duplicates Z: 17 10.466 1.715 0.182 0.741 0.875 0.375 CB 1.189 20 residues pruned to eliminate duplicates Z: 19 13.029 1.774 0.169 0.763 0.889 0.611 CB 1.319 19 residues pruned to eliminate duplicates Z: 15 15.228 1.918 0.365 0.723 1.000 0.714 CB 1.271 15 residues pruned to eliminate duplicates Z: 14 8.488 1.684 0.328 0.618 0.923 0.462 CB 1.020 14 residues pruned to eliminate duplicates Z: 11 11.789 2.060 0.242 0.719 1.000 0.600 CB 1.194 11 residues pruned to eliminate duplicates Z: 10 11.265 1.999 0.234 0.809 1.000 0.778 CB 1.163 10 residues pruned to eliminate duplicates Z: 12 9.822 1.896 0.526 0.713 0.818 0.727 CB 1.031 12 residues pruned to eliminate duplicates Z: 13 17.034 2.073 0.486 0.835 0.833 0.750 CA 1.435 13 residues pruned to eliminate duplicates Z: 17 17.504 1.890 0.827 0.699 0.875 0.750 CB 1.208 17 residues pruned to eliminate duplicates Z: 21 21.258 1.884 0.576 0.822 0.900 0.650 CB 1.346 21 residues pruned to eliminate duplicates Z: 15 13.580 1.936 0.742 0.718 0.786 0.500 CB 1.124 15 residues pruned to eliminate duplicates Z: 17 21.046 1.921 1.090 0.742 0.875 0.688 CB 1.205 17 residues pruned to eliminate duplicates Z: 21 25.716 1.890 0.693 0.845 1.000 0.500 CB 1.336 20 residues pruned to eliminate duplicates Z: 11 18.939 1.821 0.871 0.870 0.900 0.600 CB 1.426 12 residues pruned to eliminate duplicates Z: 19 25.869 1.936 0.782 0.908 1.000 0.722 CB 1.256 18 residues pruned to eliminate duplicates Z: 18 28.073 1.994 0.847 0.905 0.941 0.647 CB 1.398 18 residues pruned to eliminate duplicates Z: 8 9.361 1.612 0.472 0.787 0.857 0.571 N 1.352 8 residues pruned to eliminate duplicates Z: 7 11.883 1.805 0.342 0.781 1.000 0.333 N 1.564 7 residues pruned to eliminate duplicates Z: 10 7.576 1.504 0.644 0.452 1.000 0.333 O 1.072 8 residues pruned to eliminate duplicates Z: 20 22.724 1.914 0.737 0.865 0.895 0.632 CB 1.284 20 residues pruned to eliminate duplicates 6 1.188 1.544 0.561 0.100 0.600 0.000 N 0.612 ? Z: 7 3.376 1.721 0.072 0.561 0.667 0.333 N 1.056 Z: 14 15.243 2.071 0.343 0.726 0.846 0.615 CA 1.464 12 residues pruned to eliminate duplicates Z: 12 21.107 2.120 0.529 0.866 0.909 0.727 CB 1.581 14 residues pruned to eliminate duplicates Z: 11 14.008 2.121 0.351 0.719 0.900 0.500 CB 1.409 11 residues pruned to eliminate duplicates Z: 17 13.616 2.020 0.185 0.653 0.812 0.625 CB 1.518 18 residues pruned to eliminate duplicates Z: 12 19.670 2.042 0.485 0.847 1.000 0.727 CA 1.452 12 residues pruned to eliminate duplicates Z: 6 7.760 2.215 0.305 0.638 0.800 0.800 CA 1.319 6 residues pruned to eliminate duplicates Z: 18 14.140 1.921 0.432 0.579 0.824 0.706 CA 1.402 18 residues pruned to eliminate duplicates Z: 12 19.432 2.063 0.321 0.878 1.000 0.818 CB 1.561 12 residues pruned to eliminate duplicates Z: 16 15.234 2.082 0.367 0.604 0.800 0.533 CA 1.565 16 residues pruned to eliminate duplicates Z: 13 15.435 2.011 0.428 0.768 1.000 0.417 CB 1.224 13 residues pruned to eliminate duplicates Z: 14 14.431 2.163 0.266 0.648 0.846 0.692 CB 1.505 14 residues pruned to eliminate duplicates Z: 6 9.546 1.906 0.454 0.753 0.800 0.800 N 1.538 6 residues pruned to eliminate duplicates 295 residues left after pruning, divided into chains as follows: A: 20 B: 13 C: 6 D: 11 E: 16 F: 8 G: 12 H: 12 I: 11 J: 16 K: 14 L: 15 M: 20 N: 10 O: 28 P: 20 Q: 28 R: 18 S: 17 CC for partial structure against native data = 22.65 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.425, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.551, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3200 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 615 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 15.294 1.958 0.206 0.861 1.000 0.667 CB 1.585 B: 11 13.336 1.856 0.020 0.866 1.000 0.900 CA 1.631 10 residues pruned to eliminate duplicates C: 9 10.229 1.880 0.767 0.762 0.875 0.750 CB 0.986 D: 12 13.811 1.797 0.378 0.823 0.909 0.818 CA 1.397 11 residues pruned to eliminate duplicates E: 19 25.520 1.965 0.621 0.904 1.000 0.778 CB 1.345 F: 6 11.932 2.205 0.286 0.881 1.000 1.000 CB 1.362 7 residues pruned to eliminate duplicates G: 10 11.404 1.902 0.387 0.699 0.889 0.556 N 1.352 H: 18 12.026 1.961 0.417 0.354 0.941 0.588 CB 1.306 I: 16 12.238 1.843 0.433 0.393 0.933 0.400 N 1.435 J: 20 27.614 1.920 0.760 0.889 1.000 0.842 CB 1.350 K: 8 9.192 1.933 0.350 0.881 0.857 0.857 CB 1.124 8 residues pruned to eliminate duplicates L: 8 4.926 1.535 0.683 0.336 0.714 0.429 CB 1.208 M: 13 10.598 1.742 0.194 0.744 1.000 0.583 CB 1.182 10 residues pruned to eliminate duplicates N: 20 19.660 1.876 0.723 0.869 0.842 0.789 CB 1.210 20 residues pruned to eliminate duplicates O: 17 27.356 1.989 0.774 0.879 1.000 0.625 CB 1.405 P: 20 27.051 1.933 1.030 0.881 1.000 0.579 CB 1.146 20 residues pruned to eliminate duplicates Q: 19 23.678 1.877 0.618 0.828 1.000 0.667 CB 1.384 18 residues pruned to eliminate duplicates R: 21 20.545 1.899 0.599 0.838 0.900 0.850 CB 1.256 21 residues pruned to eliminate duplicates S: 10 9.878 2.142 0.066 0.843 1.000 0.889 CB 1.074 8 residues pruned to eliminate duplicates T: 14 17.878 1.642 0.573 0.887 1.000 0.923 CB 1.384 U: 14 14.777 1.931 0.279 0.867 1.000 0.923 CB 1.214 14 residues pruned to eliminate duplicates V: 8 6.652 1.663 0.276 0.465 1.000 0.571 CB 1.227 W: 6 8.245 2.105 -0.024 0.793 0.800 0.800 CB 1.735 6 residues pruned to eliminate duplicates X: 18 24.459 1.939 0.567 0.896 1.000 0.588 CB 1.399 18 residues pruned to eliminate duplicates Y: 20 26.526 1.859 0.606 0.863 1.000 0.789 CB 1.495 18 residues pruned to eliminate duplicates Z: 11 14.986 1.827 0.273 0.893 1.000 0.900 N 1.464 11 residues pruned to eliminate duplicates Z: 12 12.293 1.801 0.659 0.801 0.727 0.545 N 1.310 12 residues pruned to eliminate duplicates Z: 16 23.750 1.863 0.774 0.859 1.000 0.667 CB 1.366 16 residues pruned to eliminate duplicates Z: 6 3.831 1.533 0.355 0.392 0.800 0.800 O 1.156 6 residues pruned to eliminate duplicates Z: 19 11.799 1.852 0.361 0.406 0.889 0.556 CB 1.370 21 residues pruned to eliminate duplicates Z: 19 19.441 1.857 0.354 0.852 0.944 0.833 CB 1.428 19 residues pruned to eliminate duplicates Z: 13 13.683 1.745 0.508 0.827 0.833 0.667 N 1.357 13 residues pruned to eliminate duplicates Z: 17 21.891 1.944 0.514 0.874 0.938 0.500 CA 1.444 17 residues pruned to eliminate duplicates Z: 20 22.231 1.793 0.517 0.870 1.000 0.842 CB 1.369 19 residues pruned to eliminate duplicates Z: 8 13.261 1.937 0.374 0.815 1.000 0.857 CA 1.432 8 residues pruned to eliminate duplicates Z: 16 21.399 2.037 0.775 0.885 1.000 0.733 CB 1.103 Z: 6 4.354 1.560 0.690 0.458 0.800 0.800 CB 0.963 Z: 9 14.497 1.986 0.611 0.885 1.000 1.000 CB 1.156 Z: 9 12.859 2.011 0.255 0.891 1.000 0.750 CB 1.296 9 residues pruned to eliminate duplicates Z: 11 18.515 1.952 0.646 0.822 1.000 0.600 CA 1.378 Z: 18 21.442 1.976 0.269 0.927 0.941 0.941 CB 1.544 18 residues pruned to eliminate duplicates Z: 11 13.819 1.875 0.194 0.881 1.000 0.900 CB 1.413 11 residues pruned to eliminate duplicates Z: 16 17.717 1.958 0.856 0.888 0.867 0.467 CB 1.047 16 residues pruned to eliminate duplicates Z: 7 6.522 1.779 0.456 0.666 0.833 0.500 CB 1.058 Z: 10 15.352 1.963 0.539 0.865 0.889 0.556 CB 1.397 10 residues pruned to eliminate duplicates Z: 8 13.756 2.024 0.195 0.820 1.000 0.571 CA 1.629 13 residues pruned to eliminate duplicates Z: 11 14.241 2.006 0.654 0.860 1.000 0.800 CB 0.998 10 residues pruned to eliminate duplicates Z: 14 15.680 1.646 0.418 0.910 1.000 1.000 CB 1.322 14 residues pruned to eliminate duplicates Z: 19 16.243 1.794 0.828 0.788 0.889 0.556 CB 1.020 19 residues pruned to eliminate duplicates Z: 19 28.078 1.949 0.841 0.933 1.000 0.722 CA 1.287 19 residues pruned to eliminate duplicates Z: 9 18.261 2.054 0.310 0.880 1.000 1.000 CB 1.739 9 residues pruned to eliminate duplicates Z: 8 4.729 1.635 0.295 0.467 0.857 0.571 N 1.019 Z: 17 13.822 2.025 0.391 0.339 0.938 0.500 CB 1.560 17 residues pruned to eliminate duplicates Z: 7 7.390 1.904 0.086 0.503 1.000 0.667 CB 1.456 Z: 17 17.317 1.962 0.672 0.838 0.938 0.500 CB 1.052 17 residues pruned to eliminate duplicates Z: 13 25.749 2.044 0.849 0.871 1.000 0.333 N 1.435 13 residues pruned to eliminate duplicates Z: 15 17.895 1.987 0.974 0.832 0.786 0.500 CB 1.165 15 residues pruned to eliminate duplicates Z: 11 6.201 1.621 0.456 0.405 1.000 0.700 CB 0.918 8 residues pruned to eliminate duplicates Z: 9 11.735 1.823 0.373 0.860 1.000 1.000 N 1.218 Z: 21 6.965 1.681 0.089 0.275 0.850 0.300 CA 1.291 Z: 12 17.573 1.811 0.834 0.847 1.000 0.727 CA 1.184 11 residues pruned to eliminate duplicates Z: 11 16.613 2.012 0.918 0.845 0.900 0.500 CB 1.125 11 residues pruned to eliminate duplicates Z: 10 6.741 1.704 0.374 0.801 0.667 0.556 CB 1.106 Z: 19 23.141 1.858 0.489 0.899 1.000 0.889 CA 1.409 19 residues pruned to eliminate duplicates Z: 9 7.877 1.687 0.180 0.534 1.000 0.625 N 1.353 Z: 13 16.859 1.757 0.460 0.887 1.000 1.000 CB 1.368 14 residues pruned to eliminate duplicates Z: 12 14.111 1.986 0.354 0.432 1.000 0.455 CB 1.698 14 residues pruned to eliminate duplicates Z: 13 19.337 1.970 1.147 0.830 0.917 0.500 CB 1.082 13 residues pruned to eliminate duplicates Z: 20 28.474 1.920 0.930 0.878 1.000 0.579 CB 1.279 20 residues pruned to eliminate duplicates Z: 10 10.203 1.863 0.400 0.398 1.000 0.667 CA 1.452 10 residues pruned to eliminate duplicates Z: 19 25.423 1.928 0.851 0.845 1.000 0.667 CB 1.248 20 residues pruned to eliminate duplicates Z: 8 12.450 1.828 0.542 0.869 1.000 1.000 CB 1.220 6 residues pruned to eliminate duplicates Z: 10 3.584 1.531 0.262 0.293 0.778 0.444 CB 1.002 Z: 8 3.860 1.743 0.040 0.345 0.714 0.286 CB 1.333 Z: 6 7.332 1.854 0.366 0.633 0.800 0.600 CB 1.428 7 residues pruned to eliminate duplicates Z: 6 2.783 1.776 -0.393 0.540 1.000 0.400 CB 1.110 6 residues pruned to eliminate duplicates Z: 8 3.582 1.594 0.024 0.366 0.857 0.571 O 1.117 Z: 11 16.684 1.875 0.638 0.886 1.000 0.900 CA 1.240 11 residues pruned to eliminate duplicates Z: 8 12.128 1.835 0.509 0.866 1.000 0.857 CB 1.212 8 residues pruned to eliminate duplicates Z: 9 11.809 1.931 0.770 0.848 0.875 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 11 13.820 1.724 0.220 0.875 1.000 0.900 CA 1.512 11 residues pruned to eliminate duplicates Z: 12 18.114 1.821 0.451 0.854 1.000 0.727 CB 1.526 12 residues pruned to eliminate duplicates Z: 18 18.745 1.871 0.899 0.854 0.706 0.471 CB 1.339 18 residues pruned to eliminate duplicates Z: 10 16.192 1.856 0.541 0.850 1.000 0.556 CA 1.398 9 residues pruned to eliminate duplicates Z: 14 11.737 1.819 0.416 0.376 1.000 0.462 CB 1.443 14 residues pruned to eliminate duplicates Z: 6 12.468 1.807 0.567 0.791 1.000 1.000 N 1.525 6 residues pruned to eliminate duplicates Z: 12 16.669 1.844 0.757 0.817 0.818 0.545 CA 1.440 12 residues pruned to eliminate duplicates Z: 8 15.176 1.905 0.987 0.756 0.857 0.714 CA 1.408 8 residues pruned to eliminate duplicates Z: 8 4.564 1.686 0.283 0.425 0.714 0.429 N 1.206 8 residues pruned to eliminate duplicates Z: 10 17.351 1.926 0.907 0.880 1.000 0.778 CB 1.141 11 residues pruned to eliminate duplicates Z: 15 15.381 1.974 0.981 0.867 0.786 0.643 CB 0.979 15 residues pruned to eliminate duplicates Z: 7 6.675 1.731 0.640 0.616 0.667 0.667 CA 1.291 7 residues pruned to eliminate duplicates Z: 8 9.333 1.690 0.081 0.826 1.000 0.857 CA 1.456 8 residues pruned to eliminate duplicates 7 0.937 1.676 1.407 0.856 1.000 0.667 CB 0.070 ? Z: 9 17.877 2.145 0.555 0.843 1.000 0.875 CB 1.412 11 residues pruned to eliminate duplicates Z: 6 6.251 1.622 0.528 0.463 1.000 0.800 CA 1.171 Z: 11 13.170 1.831 0.381 0.834 0.800 0.700 N 1.543 11 residues pruned to eliminate duplicates Z: 7 9.198 1.742 0.405 0.890 1.000 0.833 CB 1.103 7 residues pruned to eliminate duplicates Z: 11 9.707 1.810 0.230 0.524 1.000 0.800 CA 1.346 12 residues pruned to eliminate duplicates Z: 13 23.962 2.086 0.835 0.898 1.000 0.333 CA 1.293 13 residues pruned to eliminate duplicates Z: 14 23.651 1.888 0.725 0.903 1.000 0.769 CB 1.436 14 residues pruned to eliminate duplicates Z: 12 12.503 1.799 0.296 0.791 0.909 0.818 CB 1.377 12 residues pruned to eliminate duplicates Z: 11 16.139 1.964 0.290 0.861 1.000 0.800 CB 1.481 11 residues pruned to eliminate duplicates Z: 12 20.417 1.876 0.691 0.847 1.000 0.636 CB 1.441 13 residues pruned to eliminate duplicates Z: 19 23.519 1.880 0.738 0.816 0.944 0.556 CB 1.365 19 residues pruned to eliminate duplicates Z: 24 19.822 1.948 0.468 0.619 0.913 0.609 CB 1.414 18 residues pruned to eliminate duplicates Z: 11 13.447 1.775 0.221 0.853 1.000 0.800 CB 1.450 11 residues pruned to eliminate duplicates Z: 10 10.622 1.627 0.425 0.889 1.000 1.000 CA 1.099 9 residues pruned to eliminate duplicates Z: 13 10.575 1.679 0.152 0.886 0.917 0.833 CB 1.242 12 residues pruned to eliminate duplicates Z: 9 6.689 1.985 0.386 0.373 0.625 0.500 CA 1.575 9 residues pruned to eliminate duplicates Z: 6 2.561 1.409 0.216 0.514 0.800 0.400 CB 0.824 Z: 6 7.270 2.104 0.448 0.853 0.800 0.800 CB 0.986 6 residues pruned to eliminate duplicates Z: 15 16.713 2.022 0.335 0.916 1.000 0.857 CB 1.168 15 residues pruned to eliminate duplicates Z: 6 2.625 1.701 0.480 0.533 0.800 0.400 CB 0.564 Z: 17 22.540 2.003 0.581 0.918 1.000 0.875 CB 1.254 17 residues pruned to eliminate duplicates Z: 13 4.820 1.654 0.410 0.288 0.833 0.333 N 0.908 Z: 19 15.945 1.972 0.418 0.445 1.000 0.556 CB 1.423 18 residues pruned to eliminate duplicates Z: 13 16.912 1.868 0.777 0.507 1.000 0.667 CB 1.461 11 residues pruned to eliminate duplicates Z: 9 8.517 1.690 0.537 0.802 0.875 0.625 CB 1.018 Z: 16 9.569 1.658 0.590 0.532 0.800 0.467 CB 1.135 12 residues pruned to eliminate duplicates Z: 11 3.638 1.362 0.535 0.354 0.700 0.300 CB 0.921 Z: 11 10.562 1.710 0.405 0.828 0.900 0.700 N 1.163 11 residues pruned to eliminate duplicates Z: 9 6.769 1.532 0.359 0.868 0.875 0.875 CB 0.960 9 residues pruned to eliminate duplicates Z: 16 13.632 1.790 0.650 0.716 0.867 0.533 CA 1.131 16 residues pruned to eliminate duplicates Z: 18 9.745 1.930 0.223 0.340 0.882 0.588 CB 1.351 18 residues pruned to eliminate duplicates Z: 10 3.712 1.488 0.650 0.225 0.667 0.333 CB 1.043 Z: 7 2.757 1.498 0.298 0.291 0.833 0.500 CB 0.879 Z: 15 16.312 1.887 0.673 0.671 0.929 0.429 CA 1.270 14 residues pruned to eliminate duplicates Z: 6 2.067 1.640 0.199 0.283 0.600 0.400 CB 1.000 Z: 7 2.091 1.511 0.390 0.129 0.667 0.500 CB 0.970 Z: 15 17.925 2.020 0.498 0.569 1.000 0.643 CB 1.481 15 residues pruned to eliminate duplicates Z: 19 19.732 1.866 0.787 0.868 0.833 0.500 CB 1.224 19 residues pruned to eliminate duplicates Z: 10 13.990 1.781 0.517 0.861 1.000 0.889 CB 1.269 10 residues pruned to eliminate duplicates Z: 19 23.589 1.905 0.595 0.922 1.000 0.889 CB 1.287 19 residues pruned to eliminate duplicates Z: 11 12.081 1.756 0.600 0.815 0.900 0.400 N 1.149 11 residues pruned to eliminate duplicates Z: 11 15.863 1.958 0.874 0.847 0.800 0.700 CB 1.268 11 residues pruned to eliminate duplicates Z: 7 7.115 1.592 0.406 0.705 1.000 0.500 CB 1.077 Z: 6 3.705 1.324 0.742 0.412 0.800 0.600 CB 0.985 Z: 7 6.772 1.484 0.668 0.840 1.000 0.833 CB 0.834 7 residues pruned to eliminate duplicates Z: 10 5.409 1.626 0.669 0.180 0.889 0.444 CB 1.100 Z: 11 4.012 1.587 -0.002 0.320 1.000 0.400 CB 0.978 11 residues pruned to eliminate duplicates Z: 7 2.823 1.744 0.148 0.496 0.500 0.500 CB 1.155 Z: 12 19.759 1.897 0.537 0.817 1.000 0.545 CB 1.551 13 residues pruned to eliminate duplicates Z: 15 23.590 1.985 0.635 0.903 1.000 0.714 CB 1.384 15 residues pruned to eliminate duplicates Z: 12 7.371 1.921 0.285 0.400 0.727 0.364 CB 1.375 12 residues pruned to eliminate duplicates Z: 6 4.116 1.537 0.963 0.589 0.800 0.600 CB 0.700 Z: 7 2.912 1.771 0.111 0.547 0.667 0.667 CB 0.866 Z: 11 6.427 1.525 0.210 0.708 0.800 0.500 CB 1.140 11 residues pruned to eliminate duplicates Z: 17 18.444 1.801 0.670 0.787 0.938 0.500 CB 1.271 17 residues pruned to eliminate duplicates Z: 8 2.720 1.585 0.125 0.293 0.857 0.429 CB 0.848 8 residues pruned to eliminate duplicates Z: 16 20.148 1.854 0.386 0.865 1.000 0.800 CA 1.484 16 residues pruned to eliminate duplicates Z: 14 9.497 1.834 0.175 0.489 0.923 0.615 CA 1.338 33 residues pruned to eliminate duplicates Z: 14 9.595 1.807 0.347 0.459 0.846 0.692 CA 1.347 12 residues pruned to eliminate duplicates Z: 20 26.753 1.938 0.949 0.876 0.947 0.632 CB 1.247 21 residues pruned to eliminate duplicates Z: 11 17.554 1.737 0.741 0.883 1.000 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 15 13.603 1.687 0.827 0.831 0.714 0.643 N 1.240 15 residues pruned to eliminate duplicates Z: 15 13.476 1.932 0.673 0.810 0.929 0.786 CB 0.916 15 residues pruned to eliminate duplicates Z: 8 4.498 1.454 0.472 0.505 0.714 0.571 N 1.106 8 residues pruned to eliminate duplicates Z: 6 3.005 1.560 -0.027 0.771 1.000 0.400 CB 0.696 Z: 6 4.955 1.593 0.257 0.842 1.000 0.600 CB 0.826 Z: 7 6.555 1.835 0.366 0.637 0.833 0.500 CA 1.126 7 residues pruned to eliminate duplicates Z: 6 2.418 1.355 0.586 0.294 0.600 0.400 O 1.056 Z: 7 12.761 2.150 0.196 0.754 1.000 0.833 CA 1.615 7 residues pruned to eliminate duplicates Z: 10 16.306 2.115 0.836 0.862 1.000 0.778 CB 1.028 9 residues pruned to eliminate duplicates Z: 11 19.262 1.865 0.818 0.881 1.000 0.700 CA 1.301 10 residues pruned to eliminate duplicates Z: 9 13.388 1.858 0.521 0.680 1.000 0.750 N 1.419 9 residues pruned to eliminate duplicates Z: 13 16.511 1.753 0.589 0.889 1.000 0.833 CA 1.232 14 residues pruned to eliminate duplicates Z: 6 4.337 1.630 0.858 0.864 1.000 0.800 CB 0.470 Z: 10 15.830 1.836 0.564 0.844 1.000 0.778 CB 1.366 14 residues pruned to eliminate duplicates 6 1.945 1.187 0.144 0.293 0.800 0.800 N 1.010 ? Z: 16 23.289 1.843 1.262 0.853 0.933 0.600 CB 1.142 16 residues pruned to eliminate duplicates Z: 18 16.670 1.843 0.641 0.853 0.765 0.529 CB 1.292 18 residues pruned to eliminate duplicates Z: 9 8.450 1.817 0.280 0.564 0.875 0.500 CB 1.379 Z: 7 5.379 1.598 0.459 0.316 0.833 0.500 CA 1.385 Z: 11 5.523 1.631 0.288 0.375 0.800 0.400 CB 1.188 Z: 9 3.581 1.412 0.829 0.347 0.625 0.375 O 0.926 Z: 6 4.211 1.679 -0.221 0.671 1.000 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 10 3.392 1.612 0.123 0.247 0.889 0.556 CB 0.940 8 residues pruned to eliminate duplicates Z: 7 7.119 1.934 0.028 0.460 1.000 0.667 CB 1.523 7 residues pruned to eliminate duplicates Z: 9 2.737 1.376 0.517 0.306 0.750 0.500 CB 0.767 Z: 10 6.802 1.687 0.423 0.594 0.889 0.444 CB 0.971 10 residues pruned to eliminate duplicates Z: 8 5.423 2.005 0.495 0.313 0.714 0.571 CB 1.178 8 residues pruned to eliminate duplicates Z: 9 6.656 1.596 0.470 0.528 0.875 0.500 N 1.115 9 residues pruned to eliminate duplicates Z: 8 9.896 1.664 0.497 0.827 1.000 0.857 CB 1.132 9 residues pruned to eliminate duplicates Z: 6 5.440 1.669 0.594 0.462 0.800 0.600 CB 1.189 Z: 12 16.275 1.841 0.403 0.855 1.000 0.818 CA 1.402 12 residues pruned to eliminate duplicates Z: 7 2.668 1.270 0.547 0.432 0.833 0.500 CB 0.714 Z: 7 5.885 1.497 0.226 0.729 1.000 0.833 CB 1.065 7 residues pruned to eliminate duplicates Z: 9 4.509 1.493 0.245 0.471 0.875 0.500 CB 1.010 8 residues pruned to eliminate duplicates Z: 19 25.272 1.892 0.527 0.911 1.000 0.778 CA 1.461 19 residues pruned to eliminate duplicates Z: 6 3.840 1.494 0.362 0.590 0.800 0.600 CB 0.968 Z: 13 10.364 1.813 0.336 0.514 0.917 0.417 CB 1.329 14 residues pruned to eliminate duplicates Z: 8 2.777 1.274 0.682 0.286 0.714 0.429 C 0.872 Z: 8 4.811 1.503 0.695 0.458 0.857 0.429 CB 0.870 9 residues pruned to eliminate duplicates Z: 14 19.987 2.047 0.733 0.884 0.923 0.462 CB 1.223 14 residues pruned to eliminate duplicates Z: 7 2.331 1.803 0.842 0.707 0.833 0.500 CB 0.285 Z: 8 4.423 1.632 0.074 0.571 1.000 0.571 CB 0.890 6 1.930 1.367 -0.320 0.667 1.000 1.000 CB 0.796 ? Z: 13 10.168 1.855 0.700 0.879 0.917 0.667 CB 0.736 13 residues pruned to eliminate duplicates Z: 8 11.238 1.980 0.301 0.891 1.000 0.857 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 3.403 1.582 0.391 0.427 0.571 0.143 CB 1.104 Z: 6 6.412 1.530 0.615 0.871 0.800 0.600 N 1.058 6 residues pruned to eliminate duplicates Z: 8 3.825 1.598 -0.249 0.418 1.000 0.571 N 1.313 Z: 6 3.627 1.296 0.828 0.501 1.000 0.400 O 0.684 Z: 20 12.452 1.843 0.465 0.338 0.842 0.474 CB 1.499 20 residues pruned to eliminate duplicates Z: 18 11.627 1.850 0.520 0.574 0.765 0.588 CB 1.221 18 residues pruned to eliminate duplicates Z: 17 27.307 1.939 1.231 0.821 0.938 0.500 CB 1.275 17 residues pruned to eliminate duplicates Z: 6 11.822 2.198 0.753 0.735 1.000 0.800 CB 1.111 6 residues pruned to eliminate duplicates Z: 11 14.805 2.033 0.386 0.891 1.000 1.000 CB 1.194 11 residues pruned to eliminate duplicates Z: 14 22.922 2.062 0.828 0.867 1.000 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 7 3.887 1.261 0.493 0.704 1.000 0.500 CB 0.700 Z: 6 2.396 1.502 -0.226 0.572 0.800 0.600 N 1.074 Z: 17 23.785 1.977 0.593 0.923 1.000 0.938 CB 1.327 17 residues pruned to eliminate duplicates Z: 8 4.703 1.688 -0.037 0.602 1.000 0.714 CB 0.992 6 residues pruned to eliminate duplicates Z: 17 11.672 1.888 0.334 0.434 0.938 0.438 CB 1.324 17 residues pruned to eliminate duplicates Z: 6 3.607 1.277 0.334 0.798 0.800 0.800 CA 0.912 Z: 11 5.704 1.690 0.304 0.552 0.900 0.500 CA 0.865 11 residues pruned to eliminate duplicates Z: 7 3.024 1.608 0.285 0.186 0.667 0.500 N 1.305 Z: 10 7.179 1.598 0.578 0.546 1.000 0.556 CA 0.907 8 residues pruned to eliminate duplicates Z: 16 5.419 1.557 0.548 0.302 0.733 0.333 CB 0.987 16 residues pruned to eliminate duplicates Z: 15 5.727 1.634 0.311 0.370 0.714 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 2.495 1.296 0.162 0.870 1.000 0.800 CB 0.541 Z: 18 14.097 1.956 0.293 0.438 1.000 0.471 CB 1.442 18 residues pruned to eliminate duplicates Z: 8 4.910 1.563 0.583 0.460 0.857 0.571 N 0.912 8 residues pruned to eliminate duplicates Z: 6 3.285 1.677 0.438 0.400 0.800 0.400 CB 0.846 Z: 8 11.320 1.848 0.353 0.676 1.000 0.714 N 1.455 8 residues pruned to eliminate duplicates Z: 15 9.211 1.680 0.573 0.438 0.786 0.500 CB 1.264 15 residues pruned to eliminate duplicates Z: 18 25.349 1.903 0.829 0.855 0.941 0.647 CA 1.386 18 residues pruned to eliminate duplicates Z: 10 12.535 2.114 0.528 0.822 0.889 0.667 CB 1.101 10 residues pruned to eliminate duplicates Z: 7 2.331 1.350 0.425 0.315 0.667 0.500 CB 0.911 Z: 16 9.704 1.663 0.452 0.591 0.933 0.600 CB 1.019 16 residues pruned to eliminate duplicates Z: 7 2.492 1.413 0.432 0.239 0.667 0.333 O 1.019 Z: 11 12.533 1.745 0.187 0.825 1.000 0.900 O 1.444 11 residues pruned to eliminate duplicates Z: 9 4.200 1.409 -0.109 0.569 1.000 0.625 CB 1.106 Z: 7 4.474 1.373 0.650 0.288 1.000 0.833 CA 1.023 Z: 10 3.620 1.581 0.037 0.294 0.778 0.333 CB 1.191 7 1.358 1.444 0.386 0.248 0.500 0.333 N 0.740 ? Z: 8 4.400 1.552 1.013 0.474 1.000 0.714 CB 0.546 8 1.786 1.612 0.209 0.071 0.714 0.286 CB 0.848 ? Z: 10 8.096 1.876 0.879 0.627 0.778 0.556 CB 0.874 12 residues pruned to eliminate duplicates Z: 18 9.701 1.755 0.291 0.431 0.882 0.471 CB 1.263 12 residues pruned to eliminate duplicates Z: 8 9.697 1.716 0.905 0.710 0.857 0.714 CB 1.081 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.427 1.738 0.324 0.762 0.857 0.714 O 1.280 8 residues pruned to eliminate duplicates Z: 15 19.314 1.948 0.745 0.777 0.929 0.857 CA 1.281 15 residues pruned to eliminate duplicates Z: 13 9.310 1.614 0.799 0.382 0.833 0.583 N 1.260 13 residues pruned to eliminate duplicates Z: 15 21.185 1.958 0.940 0.790 0.929 0.643 CA 1.245 15 residues pruned to eliminate duplicates Z: 19 22.329 1.981 0.837 0.793 0.944 0.389 CA 1.184 20 residues pruned to eliminate duplicates Z: 16 28.079 1.972 0.837 0.925 0.933 0.733 CB 1.505 16 residues pruned to eliminate duplicates Z: 15 18.610 1.902 0.780 0.779 1.000 0.714 CA 1.148 15 residues pruned to eliminate duplicates Z: 15 27.959 1.970 0.900 0.876 1.000 0.714 CA 1.451 15 residues pruned to eliminate duplicates Z: 20 20.770 1.905 0.525 0.868 1.000 0.737 CB 1.199 20 residues pruned to eliminate duplicates Z: 10 23.534 2.020 1.191 0.842 1.000 0.667 CA 1.320 10 residues pruned to eliminate duplicates Z: 19 29.959 2.016 0.978 0.846 1.000 0.500 CB 1.315 19 residues pruned to eliminate duplicates Z: 18 28.696 2.012 1.228 0.883 0.824 0.471 CB 1.363 18 residues pruned to eliminate duplicates Z: 13 21.882 1.998 1.400 0.844 0.917 0.583 CB 1.069 13 residues pruned to eliminate duplicates Z: 15 27.617 1.977 1.259 0.809 1.000 0.571 CB 1.262 15 residues pruned to eliminate duplicates Z: 14 30.171 1.988 1.383 0.873 1.000 0.538 CA 1.286 14 residues pruned to eliminate duplicates Z: 15 26.543 1.936 1.213 0.827 1.000 0.643 CB 1.248 15 residues pruned to eliminate duplicates Z: 15 20.696 1.816 1.491 0.803 1.000 0.500 CB 0.939 15 residues pruned to eliminate duplicates Z: 15 24.206 1.894 1.289 0.859 0.929 0.500 N 1.183 15 residues pruned to eliminate duplicates Z: 7 3.975 1.596 0.338 0.366 0.667 0.167 O 1.316 Z: 6 4.660 1.479 0.585 0.436 1.000 0.800 CA 0.950 6 residues pruned to eliminate duplicates Z: 7 3.805 1.767 0.591 0.344 0.833 0.500 CB 0.785 7 residues pruned to eliminate duplicates Z: 11 3.274 1.599 0.363 0.212 0.700 0.400 CB 0.953 11 residues pruned to eliminate duplicates Z: 10 3.873 1.669 0.374 0.244 0.778 0.667 CB 0.973 18 residues pruned to eliminate duplicates Z: 7 4.911 1.745 0.487 0.368 0.833 0.500 CA 1.069 7 residues pruned to eliminate duplicates Z: 14 14.940 1.925 0.571 0.434 0.923 0.385 CA 1.588 16 residues pruned to eliminate duplicates Z: 6 3.619 1.380 0.525 0.482 0.800 0.400 CA 0.978 6 residues pruned to eliminate duplicates Z: 17 13.065 1.908 0.391 0.411 0.938 0.500 CB 1.442 16 residues pruned to eliminate duplicates Z: 8 4.852 1.786 0.098 0.497 0.857 0.714 CB 1.094 7 residues pruned to eliminate duplicates Z: 6 5.168 1.665 0.635 0.326 0.800 0.800 N 1.285 6 residues pruned to eliminate duplicates Z: 8 6.880 1.901 0.223 0.459 0.857 0.714 CB 1.360 8 residues pruned to eliminate duplicates Z: 11 16.469 2.017 0.317 0.886 0.900 0.600 CB 1.571 11 residues pruned to eliminate duplicates Z: 10 19.742 2.107 0.306 0.866 1.000 0.333 CB 1.751 10 residues pruned to eliminate duplicates Z: 7 15.387 2.089 0.407 0.733 1.000 0.667 CA 1.733 7 residues pruned to eliminate duplicates Z: 13 9.104 1.876 0.304 0.635 0.750 0.500 CB 1.262 13 residues pruned to eliminate duplicates Z: 12 16.675 1.883 0.437 0.814 0.909 0.727 CB 1.556 12 residues pruned to eliminate duplicates Z: 10 15.936 1.936 0.534 0.763 0.889 0.556 N 1.594 10 residues pruned to eliminate duplicates Z: 11 13.904 1.849 0.449 0.714 0.900 0.400 N 1.502 11 residues pruned to eliminate duplicates Z: 11 14.581 1.942 0.382 0.823 0.900 0.700 CB 1.442 11 residues pruned to eliminate duplicates Z: 10 19.293 1.929 0.546 0.899 1.000 0.556 CA 1.542 10 residues pruned to eliminate duplicates Z: 12 12.805 1.854 0.345 0.785 0.909 0.818 CA 1.326 12 residues pruned to eliminate duplicates Z: 14 17.475 1.963 0.596 0.654 0.923 0.615 CB 1.452 11 residues pruned to eliminate duplicates Z: 10 13.904 1.947 0.681 0.809 0.889 0.667 CA 1.218 10 residues pruned to eliminate duplicates Z: 11 18.238 2.020 0.593 0.748 1.000 0.600 CA 1.437 11 residues pruned to eliminate duplicates Z: 13 18.209 1.926 0.705 0.644 1.000 0.583 CA 1.400 13 residues pruned to eliminate duplicates Z: 17 18.630 1.786 0.975 0.644 1.000 0.375 CB 1.154 14 residues pruned to eliminate duplicates Z: 12 20.806 1.828 0.942 0.843 1.000 0.636 CA 1.316 15 residues pruned to eliminate duplicates Z: 8 17.083 1.819 1.000 0.854 1.000 0.714 CA 1.310 8 residues pruned to eliminate duplicates Z: 15 14.806 1.808 0.748 0.717 0.857 0.643 CB 1.200 15 residues pruned to eliminate duplicates Z: 9 10.130 1.771 0.800 0.670 0.875 0.750 CB 1.097 9 residues pruned to eliminate duplicates 6 1.736 1.202 0.483 0.132 1.000 0.400 CB 0.689 ? Z: 13 10.152 1.729 0.561 0.714 0.917 0.500 CB 0.975 12 residues pruned to eliminate duplicates Z: 11 12.535 1.793 0.595 0.891 1.000 0.800 CB 0.996 11 residues pruned to eliminate duplicates Z: 7 12.822 2.071 0.973 0.896 1.000 1.000 CB 0.917 7 residues pruned to eliminate duplicates Z: 8 11.914 2.030 0.660 0.845 1.000 0.857 CB 0.993 8 residues pruned to eliminate duplicates Z: 8 10.433 2.020 0.739 0.802 0.857 0.571 CB 1.006 8 residues pruned to eliminate duplicates Z: 9 12.056 1.969 0.707 0.811 0.875 0.625 CB 1.106 9 residues pruned to eliminate duplicates Z: 8 10.316 2.003 0.822 0.798 0.857 0.714 CB 0.960 8 residues pruned to eliminate duplicates Z: 8 12.662 2.019 0.799 0.867 1.000 0.714 CB 0.964 8 residues pruned to eliminate duplicates Z: 10 13.392 1.884 0.387 0.895 1.000 0.889 CB 1.225 9 residues pruned to eliminate duplicates Z: 16 18.522 1.988 0.546 0.857 1.000 0.800 CB 1.147 16 residues pruned to eliminate duplicates Z: 7 5.212 1.797 0.503 0.661 0.667 0.333 CB 1.018 7 residues pruned to eliminate duplicates Z: 16 20.361 2.025 0.822 0.891 0.933 0.800 CB 1.098 16 residues pruned to eliminate duplicates Z: 16 15.285 2.022 0.779 0.871 0.800 0.733 CB 1.000 16 residues pruned to eliminate duplicates Z: 15 21.979 2.025 1.029 0.888 1.000 0.786 CB 1.030 15 residues pruned to eliminate duplicates Z: 16 19.947 2.026 0.901 0.888 0.867 0.533 CB 1.111 16 residues pruned to eliminate duplicates Z: 17 17.464 1.949 0.969 0.809 0.875 0.562 CB 0.994 17 residues pruned to eliminate duplicates Z: 17 19.251 1.966 0.745 0.821 0.938 0.562 CB 1.133 17 residues pruned to eliminate duplicates Z: 16 21.699 1.973 0.921 0.843 0.933 0.600 CB 1.179 16 residues pruned to eliminate duplicates Z: 15 21.689 1.958 1.028 0.856 0.857 0.357 CB 1.256 15 residues pruned to eliminate duplicates Z: 16 21.467 2.041 0.915 0.818 0.867 0.533 CB 1.242 16 residues pruned to eliminate duplicates Z: 16 17.416 2.021 0.808 0.881 0.800 0.600 CB 1.114 16 residues pruned to eliminate duplicates Z: 7 9.296 2.028 0.680 0.712 0.833 0.667 CB 1.103 7 residues pruned to eliminate duplicates Z: 15 17.869 2.049 1.019 0.885 0.714 0.429 CB 1.167 15 residues pruned to eliminate duplicates Z: 8 9.023 1.833 0.688 0.517 0.857 0.571 CB 1.265 16 residues pruned to eliminate duplicates Z: 9 8.747 1.984 0.425 0.823 0.750 0.500 CB 1.103 9 residues pruned to eliminate duplicates Z: 10 11.783 1.923 0.633 0.643 0.889 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 12 12.958 1.819 0.552 0.751 0.909 0.727 CB 1.216 10 residues pruned to eliminate duplicates Z: 12 13.309 1.691 0.403 0.909 1.000 0.545 CB 1.201 12 residues pruned to eliminate duplicates Z: 10 15.620 1.978 0.423 0.899 1.000 0.778 CB 1.323 10 residues pruned to eliminate duplicates Z: 12 14.609 1.868 0.540 0.616 1.000 0.636 CB 1.373 12 residues pruned to eliminate duplicates Z: 11 15.170 1.924 0.686 0.889 0.900 0.900 CB 1.183 11 residues pruned to eliminate duplicates Z: 13 14.029 1.905 0.588 0.715 0.917 0.667 CB 1.202 11 residues pruned to eliminate duplicates Z: 15 13.898 1.747 0.568 0.772 1.000 0.643 CB 1.067 14 residues pruned to eliminate duplicates Z: 14 15.941 1.795 0.504 0.830 1.000 0.615 CB 1.232 15 residues pruned to eliminate duplicates Z: 15 18.212 1.645 0.620 0.805 1.000 0.643 CA 1.400 15 residues pruned to eliminate duplicates Z: 13 17.242 1.767 0.635 0.721 1.000 0.583 CB 1.411 13 residues pruned to eliminate duplicates Z: 21 14.561 1.730 0.449 0.574 0.850 0.550 CB 1.423 21 residues pruned to eliminate duplicates Z: 13 16.071 1.829 0.479 0.666 1.000 0.583 CB 1.471 13 residues pruned to eliminate duplicates Z: 14 13.495 1.769 0.594 0.627 0.846 0.538 CA 1.392 14 residues pruned to eliminate duplicates Z: 14 14.887 1.752 0.403 0.710 1.000 0.769 CB 1.388 14 residues pruned to eliminate duplicates Z: 14 13.399 1.761 0.535 0.600 0.923 0.692 CB 1.355 14 residues pruned to eliminate duplicates Z: 13 14.507 1.805 0.473 0.615 0.917 0.750 CB 1.541 12 residues pruned to eliminate duplicates Z: 13 19.046 1.789 0.747 0.852 0.917 0.667 CB 1.419 13 residues pruned to eliminate duplicates Z: 14 15.780 1.620 0.730 0.843 0.923 0.846 CB 1.259 14 residues pruned to eliminate duplicates Z: 18 14.195 1.744 0.443 0.660 0.882 0.588 CB 1.337 14 residues pruned to eliminate duplicates Z: 12 17.789 1.891 0.514 0.860 0.909 0.909 CA 1.514 12 residues pruned to eliminate duplicates Z: 11 8.150 1.691 0.812 0.586 0.800 0.600 CB 0.969 11 residues pruned to eliminate duplicates Z: 8 10.843 1.907 0.502 0.703 1.000 0.714 CB 1.190 8 residues pruned to eliminate duplicates Z: 10 10.380 1.840 0.595 0.681 0.889 0.333 CB 1.123 10 residues pruned to eliminate duplicates Z: 9 7.562 1.801 0.556 0.625 0.875 0.625 CB 0.969 9 residues pruned to eliminate duplicates Z: 11 7.670 1.881 0.370 0.675 0.700 0.500 CB 1.144 11 residues pruned to eliminate duplicates Z: 15 18.127 1.878 0.810 0.753 0.929 0.500 CB 1.225 16 residues pruned to eliminate duplicates Z: 20 24.372 1.871 0.628 0.869 0.947 0.632 CB 1.415 20 residues pruned to eliminate duplicates Z: 17 20.287 1.803 0.976 0.707 0.938 0.438 CB 1.258 17 residues pruned to eliminate duplicates Z: 19 26.546 1.881 0.845 0.857 0.944 0.611 CB 1.406 19 residues pruned to eliminate duplicates Z: 20 27.105 1.844 0.731 0.867 1.000 0.526 CA 1.425 20 residues pruned to eliminate duplicates Z: 19 26.508 1.912 0.753 0.892 0.944 0.667 CB 1.418 19 residues pruned to eliminate duplicates Z: 19 25.863 1.928 0.646 0.867 0.889 0.722 CA 1.581 19 residues pruned to eliminate duplicates Z: 9 9.339 1.884 0.433 0.697 0.750 0.625 CA 1.362 9 residues pruned to eliminate duplicates Z: 21 23.150 1.827 0.843 0.805 0.850 0.550 CB 1.386 21 residues pruned to eliminate duplicates Z: 19 28.106 1.899 0.846 0.900 0.944 0.667 CB 1.430 20 residues pruned to eliminate duplicates Z: 18 17.881 1.861 0.479 0.843 0.824 0.588 CB 1.425 18 residues pruned to eliminate duplicates Z: 7 10.510 1.664 0.469 0.710 1.000 0.167 N 1.451 7 residues pruned to eliminate duplicates Z: 20 21.326 1.898 0.711 0.847 0.842 0.632 CB 1.328 20 residues pruned to eliminate duplicates Z: 7 7.089 1.803 0.319 0.750 0.833 0.500 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 7.943 1.838 0.399 0.777 0.833 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 7 6.902 1.733 0.373 0.796 0.833 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 7 7.938 1.810 0.429 0.745 0.833 0.333 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 7.094 1.791 0.699 0.713 0.800 0.200 CB 1.075 6 residues pruned to eliminate duplicates Z: 9 5.746 1.578 0.768 0.647 0.875 0.375 CB 0.726 9 residues pruned to eliminate duplicates Z: 12 7.368 1.636 0.643 0.648 0.909 0.636 CB 0.792 12 residues pruned to eliminate duplicates Z: 9 10.502 1.712 0.660 0.849 0.875 0.750 CB 1.107 7 residues pruned to eliminate duplicates Z: 9 9.353 1.805 0.153 0.832 1.000 0.875 N 1.193 9 residues pruned to eliminate duplicates Z: 24 15.168 1.964 0.168 0.584 0.913 0.652 CB 1.393 24 residues pruned to eliminate duplicates Z: 16 12.673 1.864 0.345 0.506 1.000 0.467 N 1.297 16 residues pruned to eliminate duplicates Z: 24 18.275 1.969 0.333 0.605 0.957 0.696 CB 1.373 24 residues pruned to eliminate duplicates Z: 10 16.579 1.896 0.635 0.796 1.000 0.889 N 1.375 10 residues pruned to eliminate duplicates Z: 9 12.208 1.890 0.601 0.703 0.875 0.625 N 1.355 9 residues pruned to eliminate duplicates Z: 13 10.010 1.763 0.319 0.587 0.917 0.500 CA 1.247 13 residues pruned to eliminate duplicates Z: 18 11.701 1.770 0.399 0.437 0.941 0.529 CB 1.300 18 residues pruned to eliminate duplicates Z: 25 14.735 1.901 0.251 0.572 0.875 0.667 CB 1.349 25 residues pruned to eliminate duplicates Z: 28 16.133 1.920 0.324 0.547 0.852 0.444 CB 1.370 28 residues pruned to eliminate duplicates Z: 25 15.862 1.915 0.470 0.523 0.833 0.583 CB 1.350 25 residues pruned to eliminate duplicates Z: 27 17.123 1.931 0.433 0.526 0.846 0.615 CB 1.398 27 residues pruned to eliminate duplicates Z: 9 10.625 1.892 0.222 0.616 0.875 0.625 CA 1.664 9 residues pruned to eliminate duplicates Z: 26 16.435 1.912 0.370 0.556 0.880 0.520 CB 1.350 26 residues pruned to eliminate duplicates Z: 26 17.125 1.900 0.494 0.577 0.880 0.560 CB 1.273 26 residues pruned to eliminate duplicates Z: 24 16.206 1.983 0.360 0.542 0.913 0.478 CB 1.316 24 residues pruned to eliminate duplicates Z: 24 17.974 1.984 0.300 0.559 0.913 0.522 CB 1.502 24 residues pruned to eliminate duplicates Z: 11 11.003 1.968 0.431 0.634 0.800 0.200 N 1.362 11 residues pruned to eliminate duplicates Z: 26 16.504 1.877 0.402 0.546 0.920 0.600 CB 1.304 26 residues pruned to eliminate duplicates Z: 10 11.685 2.051 0.551 0.615 0.889 0.556 CB 1.236 10 residues pruned to eliminate duplicates Z: 12 11.420 1.913 0.276 0.751 1.000 0.636 CB 1.128 12 residues pruned to eliminate duplicates Z: 9 5.572 1.687 0.822 0.485 0.750 0.250 CB 0.868 9 residues pruned to eliminate duplicates Z: 8 2.793 1.522 0.589 0.234 0.857 0.286 CB 0.694 Z: 6 2.355 1.470 0.408 0.595 0.800 0.200 CA 0.581 10 residues pruned to eliminate duplicates Z: 6 4.250 1.728 0.064 0.357 1.000 0.400 CB 1.206 6 residues pruned to eliminate duplicates Z: 11 6.136 1.819 0.286 0.300 0.800 0.600 CA 1.296 11 residues pruned to eliminate duplicates Z: 13 8.295 1.874 0.318 0.303 0.917 0.333 CB 1.317 13 residues pruned to eliminate duplicates Z: 13 10.054 1.877 0.389 0.497 0.833 0.417 CB 1.339 13 residues pruned to eliminate duplicates Z: 13 6.292 1.864 0.219 0.280 0.667 0.250 N 1.538 11 residues pruned to eliminate duplicates Z: 8 7.399 1.542 0.356 0.613 1.000 0.714 CA 1.201 Z: 6 4.791 1.638 0.337 0.786 0.800 0.200 N 0.951 5 residues pruned to eliminate duplicates Z: 6 3.172 1.565 0.529 0.641 0.600 0.400 N 0.866 6 residues pruned to eliminate duplicates Z: 9 6.037 1.508 0.237 0.569 1.000 0.625 N 1.071 10 residues pruned to eliminate duplicates Z: 8 6.769 1.536 0.281 0.624 1.000 0.429 N 1.157 7 residues pruned to eliminate duplicates Z: 14 5.501 1.367 0.392 0.616 0.846 0.154 CB 0.849 12 residues pruned to eliminate duplicates Z: 16 13.093 1.786 0.305 0.756 0.933 0.733 CB 1.237 21 residues pruned to eliminate duplicates Z: 11 11.366 1.820 0.518 0.825 0.900 0.700 CB 1.091 11 residues pruned to eliminate duplicates Z: 7 20.597 2.198 0.640 0.890 1.000 0.833 CB 1.678 7 residues pruned to eliminate duplicates Z: 12 16.857 1.968 0.510 0.764 1.000 0.636 CB 1.353 12 residues pruned to eliminate duplicates Z: 11 8.821 1.785 0.286 0.663 1.000 0.800 CB 1.044 11 residues pruned to eliminate duplicates Z: 10 9.692 1.874 0.421 0.770 0.889 0.333 CB 1.074 10 residues pruned to eliminate duplicates Z: 9 14.106 2.089 0.555 0.920 1.000 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 14 18.077 2.047 0.882 0.785 0.846 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 14 22.160 2.037 1.299 0.783 0.846 0.692 CB 1.209 14 residues pruned to eliminate duplicates Z: 22 15.514 1.746 0.980 0.540 0.762 0.524 CB 1.236 22 residues pruned to eliminate duplicates Z: 16 21.053 1.783 0.978 0.781 1.000 0.667 CB 1.203 16 residues pruned to eliminate duplicates Z: 20 23.690 1.942 0.752 0.772 0.947 0.632 CB 1.325 20 residues pruned to eliminate duplicates Z: 20 22.251 1.891 0.808 0.780 0.947 0.789 CB 1.231 21 residues pruned to eliminate duplicates Z: 17 30.236 1.999 0.754 0.902 1.000 0.625 CB 1.538 17 residues pruned to eliminate duplicates Z: 19 27.935 1.920 0.979 0.907 0.944 0.722 CB 1.304 18 residues pruned to eliminate duplicates Z: 8 13.558 1.641 0.723 0.749 1.000 0.429 N 1.451 8 residues pruned to eliminate duplicates Z: 10 7.679 1.767 0.559 0.506 0.778 0.222 CB 1.188 10 residues pruned to eliminate duplicates Z: 17 13.988 1.904 0.804 0.562 0.750 0.375 CB 1.278 17 residues pruned to eliminate duplicates Z: 11 9.139 1.691 0.662 0.463 0.800 0.400 CB 1.334 11 residues pruned to eliminate duplicates Z: 22 15.158 1.794 0.577 0.635 0.810 0.524 CB 1.273 22 residues pruned to eliminate duplicates Z: 7 3.135 1.739 0.185 0.280 0.833 0.667 N 0.955 Z: 13 16.480 1.968 0.462 0.754 0.917 0.667 CB 1.438 13 residues pruned to eliminate duplicates Z: 13 8.536 1.855 0.406 0.523 0.750 0.500 CB 1.231 12 residues pruned to eliminate duplicates Z: 7 12.898 2.091 0.650 0.805 0.833 0.667 N 1.404 7 residues pruned to eliminate duplicates Z: 13 10.070 1.977 0.586 0.722 0.750 0.667 CB 1.012 13 residues pruned to eliminate duplicates Z: 17 15.753 2.011 0.390 0.611 0.938 0.688 CB 1.353 18 residues pruned to eliminate duplicates Z: 10 18.039 2.116 0.827 0.783 1.000 0.778 CB 1.213 10 residues pruned to eliminate duplicates Z: 16 11.701 1.883 0.305 0.587 0.867 0.667 CB 1.306 16 residues pruned to eliminate duplicates Z: 9 16.376 2.177 0.413 0.879 1.000 1.000 CB 1.365 9 residues pruned to eliminate duplicates Z: 18 12.876 1.912 0.376 0.568 0.824 0.647 CB 1.349 18 residues pruned to eliminate duplicates Z: 6 7.793 1.810 0.447 0.655 0.800 0.200 N 1.440 6 residues pruned to eliminate duplicates Z: 16 10.081 1.842 0.747 0.490 0.800 0.400 CB 1.022 16 residues pruned to eliminate duplicates Z: 10 8.127 1.765 0.571 0.469 0.778 0.444 CB 1.297 16 residues pruned to eliminate duplicates Z: 7 4.504 1.670 0.044 0.459 1.000 0.833 CA 1.100 7 residues pruned to eliminate duplicates Z: 17 17.970 2.062 0.511 0.399 1.000 0.625 CB 1.604 19 residues pruned to eliminate duplicates Z: 6 4.984 1.708 0.542 0.382 0.800 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 18 14.197 1.988 0.352 0.398 0.941 0.471 CB 1.516 18 residues pruned to eliminate duplicates Z: 19 13.859 1.926 0.453 0.451 0.889 0.722 CB 1.381 19 residues pruned to eliminate duplicates Z: 18 16.091 1.994 0.516 0.423 1.000 0.471 CB 1.399 18 residues pruned to eliminate duplicates Z: 8 4.826 1.575 0.850 0.329 0.857 0.143 CA 0.881 8 residues pruned to eliminate duplicates Z: 19 13.983 1.922 0.353 0.409 0.944 0.444 CB 1.476 19 residues pruned to eliminate duplicates Z: 6 3.238 1.667 0.514 0.363 0.600 0.400 CA 1.109 6 residues pruned to eliminate duplicates Z: 17 15.220 1.999 0.348 0.460 1.000 0.625 CB 1.471 17 residues pruned to eliminate duplicates Z: 19 15.693 1.911 0.552 0.445 0.889 0.722 CB 1.484 19 residues pruned to eliminate duplicates 306 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 10 D: 6 E: 6 F: 19 G: 9 H: 15 I: 8 J: 12 K: 12 L: 11 M: 15 N: 13 O: 17 P: 19 Q: 10 R: 24 S: 25 T: 26 U: 18 V: 17 CC for partial structure against native data = 23.78 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.430, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.495, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3231 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 616 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 14.854 1.887 0.191 0.858 0.909 0.727 CA 1.614 B: 7 4.802 1.890 0.073 0.364 0.833 0.833 N 1.342 C: 14 20.970 1.928 0.828 0.858 0.923 0.462 CB 1.316 D: 8 17.573 2.028 0.604 0.822 1.000 0.714 CB 1.545 E: 7 7.478 2.036 0.190 0.834 0.833 0.833 CB 1.133 F: 18 23.743 1.937 0.592 0.907 0.941 0.588 CB 1.410 G: 19 22.921 1.967 0.466 0.933 1.000 0.944 CA 1.307 8 residues pruned to eliminate duplicates H: 14 23.101 2.035 0.778 0.912 1.000 0.692 N 1.254 14 residues pruned to eliminate duplicates I: 13 15.966 1.941 0.282 0.858 1.000 0.833 CA 1.363 13 residues pruned to eliminate duplicates J: 14 15.019 1.905 0.116 0.893 1.000 0.769 CB 1.407 14 residues pruned to eliminate duplicates K: 19 25.898 1.930 0.591 0.864 0.944 0.778 CA 1.543 18 residues pruned to eliminate duplicates L: 18 29.628 2.005 0.744 0.898 0.941 0.765 CA 1.562 19 residues pruned to eliminate duplicates M: 6 8.628 2.049 0.074 0.749 0.800 0.800 CA 1.754 6 residues pruned to eliminate duplicates N: 20 28.990 1.922 0.849 0.895 0.895 0.789 CB 1.499 19 residues pruned to eliminate duplicates O: 8 15.356 1.965 0.370 0.894 1.000 0.857 CB 1.547 6 residues pruned to eliminate duplicates P: 10 11.634 1.754 0.476 0.758 1.000 0.778 CA 1.191 Q: 11 10.571 1.943 0.355 0.468 0.900 0.700 CB 1.459 R: 9 12.232 1.759 0.578 0.870 1.000 0.875 CB 1.137 9 residues pruned to eliminate duplicates S: 7 11.233 1.953 0.334 0.790 0.833 0.833 CA 1.636 7 residues pruned to eliminate duplicates T: 13 14.420 1.852 0.465 0.759 0.917 0.917 CB 1.331 13 residues pruned to eliminate duplicates U: 12 10.543 1.771 0.300 0.793 1.000 1.000 CB 1.068 8 residues pruned to eliminate duplicates V: 20 29.536 1.895 0.839 0.863 1.000 0.684 CB 1.426 20 residues pruned to eliminate duplicates W: 19 32.221 1.971 0.858 0.913 1.000 0.667 CB 1.467 19 residues pruned to eliminate duplicates X: 18 12.743 1.840 0.295 0.469 1.000 0.529 CB 1.338 12 residues pruned to eliminate duplicates Y: 16 17.904 2.020 0.469 0.866 1.000 0.733 CB 1.141 Z: 18 24.134 1.952 0.638 0.813 0.941 0.588 CB 1.481 18 residues pruned to eliminate duplicates Z: 18 25.782 1.971 0.521 0.911 1.000 0.824 CA 1.479 17 residues pruned to eliminate duplicates Z: 7 10.811 2.063 0.993 0.813 0.833 0.833 CB 0.981 7 residues pruned to eliminate duplicates Z: 25 10.883 1.715 0.403 0.292 0.875 0.500 CB 1.333 20 residues pruned to eliminate duplicates Z: 17 11.893 1.955 0.255 0.372 0.938 0.562 CB 1.482 17 residues pruned to eliminate duplicates Z: 11 5.586 1.713 0.314 0.321 0.800 0.600 CB 1.195 7 residues pruned to eliminate duplicates Z: 16 20.421 1.874 0.839 0.835 0.867 0.600 CB 1.322 16 residues pruned to eliminate duplicates Z: 20 27.137 1.906 0.777 0.898 1.000 0.632 CB 1.314 20 residues pruned to eliminate duplicates Z: 8 15.339 1.968 0.566 0.804 0.857 0.571 CA 1.683 8 residues pruned to eliminate duplicates Z: 7 5.148 1.618 0.383 0.677 0.667 0.500 N 1.197 Z: 19 29.703 1.955 0.642 0.919 1.000 0.889 CB 1.537 19 residues pruned to eliminate duplicates Z: 20 24.010 1.917 0.369 0.897 1.000 0.737 CA 1.503 20 residues pruned to eliminate duplicates Z: 10 3.080 1.596 0.021 0.313 0.667 0.333 CB 1.162 Z: 14 19.011 2.098 0.663 0.852 0.923 0.538 CB 1.211 14 residues pruned to eliminate duplicates Z: 14 14.492 2.052 0.256 0.890 1.000 0.846 CB 1.122 14 residues pruned to eliminate duplicates Z: 16 9.948 1.663 0.432 0.416 0.867 0.400 CB 1.360 Z: 19 25.455 1.887 0.610 0.896 0.944 0.778 CB 1.498 19 residues pruned to eliminate duplicates Z: 10 11.701 1.916 0.483 0.884 1.000 1.000 CB 0.992 10 residues pruned to eliminate duplicates Z: 10 14.948 1.863 0.185 0.908 1.000 1.000 CA 1.602 Z: 20 31.915 1.927 0.994 0.912 1.000 0.579 CB 1.349 20 residues pruned to eliminate duplicates Z: 11 12.392 1.880 0.078 0.863 0.900 0.800 N 1.576 11 residues pruned to eliminate duplicates Z: 10 15.853 1.865 0.526 0.869 0.889 0.889 CA 1.526 7 residues pruned to eliminate duplicates Z: 15 23.282 2.012 1.085 0.881 1.000 0.429 CB 1.074 16 residues pruned to eliminate duplicates Z: 10 2.414 1.594 0.502 0.227 0.778 0.556 N 0.595 10 residues pruned to eliminate duplicates Z: 20 30.490 1.921 0.988 0.862 0.947 0.526 CB 1.419 20 residues pruned to eliminate duplicates Z: 15 17.967 2.016 0.596 0.838 1.000 0.571 CB 1.116 15 residues pruned to eliminate duplicates Z: 6 5.951 1.770 0.127 0.614 1.000 0.800 CA 1.198 Z: 10 16.119 1.887 0.297 0.892 1.000 0.889 CB 1.578 9 residues pruned to eliminate duplicates Z: 8 2.944 1.646 -0.135 0.355 0.714 0.571 CB 1.280 Z: 19 32.759 2.006 0.960 0.932 0.944 0.611 CB 1.452 19 residues pruned to eliminate duplicates Z: 12 17.711 1.806 0.718 0.836 0.909 0.727 CB 1.417 11 residues pruned to eliminate duplicates Z: 7 4.786 1.757 0.406 0.452 0.833 0.500 CB 0.997 Z: 10 6.584 1.584 0.409 0.355 0.889 0.333 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 3.452 1.822 -0.186 0.448 0.857 0.714 CB 1.083 Z: 7 7.530 1.695 0.619 0.792 0.833 0.833 N 1.041 7 residues pruned to eliminate duplicates Z: 8 6.933 1.719 0.105 0.476 1.000 0.571 N 1.414 Z: 9 5.101 1.693 0.462 0.318 0.750 0.625 CB 1.187 Z: 10 12.256 1.922 0.452 0.782 1.000 0.778 CB 1.143 7 residues pruned to eliminate duplicates Z: 8 13.136 1.712 0.886 0.829 1.000 0.857 CB 1.158 6 residues pruned to eliminate duplicates Z: 7 9.896 1.970 0.074 0.856 0.833 0.667 CB 1.690 7 residues pruned to eliminate duplicates Z: 14 15.797 2.065 0.787 0.798 0.692 0.538 CB 1.321 14 residues pruned to eliminate duplicates Z: 23 12.234 1.814 0.294 0.359 0.955 0.364 CB 1.355 23 residues pruned to eliminate duplicates Z: 18 30.416 2.006 0.901 0.885 1.000 0.588 CB 1.398 18 residues pruned to eliminate duplicates Z: 9 11.025 1.788 0.456 0.845 0.750 0.625 N 1.485 9 residues pruned to eliminate duplicates Z: 15 13.318 1.865 0.351 0.449 0.929 0.571 N 1.602 16 residues pruned to eliminate duplicates Z: 10 12.277 1.757 0.692 0.738 0.889 0.667 N 1.251 Z: 11 11.420 1.835 0.382 0.897 0.900 0.800 CB 1.133 Z: 14 4.907 1.663 0.083 0.351 0.846 0.385 CB 1.049 7 residues pruned to eliminate duplicates Z: 19 29.965 1.989 0.823 0.919 1.000 0.667 CB 1.373 19 residues pruned to eliminate duplicates Z: 9 3.233 1.659 0.383 0.412 0.625 0.500 CB 0.875 Z: 8 4.005 1.494 0.234 0.357 0.857 0.286 CB 1.118 Z: 11 17.372 1.827 0.617 0.872 1.000 0.900 CB 1.355 11 residues pruned to eliminate duplicates Z: 18 11.992 1.677 0.452 0.404 0.941 0.412 N 1.405 21 residues pruned to eliminate duplicates Z: 14 4.836 1.603 0.153 0.458 0.769 0.615 CB 0.985 14 residues pruned to eliminate duplicates Z: 7 7.090 1.885 0.407 0.394 0.833 0.667 CA 1.464 6 residues pruned to eliminate duplicates Z: 11 13.681 1.799 0.447 0.867 1.000 1.000 CB 1.215 11 residues pruned to eliminate duplicates Z: 19 31.751 1.980 0.896 0.909 0.944 0.500 CB 1.498 19 residues pruned to eliminate duplicates Z: 6 3.843 1.674 -0.151 0.581 1.000 0.800 CB 1.120 Z: 10 12.186 1.927 0.301 0.905 1.000 1.000 CA 1.154 10 residues pruned to eliminate duplicates Z: 12 10.326 1.897 0.639 0.804 0.818 0.545 CB 0.938 12 residues pruned to eliminate duplicates Z: 14 11.699 1.850 0.218 0.519 0.923 0.615 CB 1.531 14 residues pruned to eliminate duplicates Z: 6 4.669 1.799 0.208 0.532 0.800 0.400 CB 1.164 6 residues pruned to eliminate duplicates Z: 11 13.509 1.711 0.518 0.857 1.000 0.800 CB 1.212 10 residues pruned to eliminate duplicates Z: 14 17.568 2.102 0.719 0.812 0.846 0.769 CB 1.215 14 residues pruned to eliminate duplicates Z: 6 2.820 1.537 0.199 0.609 0.800 0.800 CB 0.771 Z: 10 9.290 1.663 0.787 0.822 0.778 0.556 CA 1.014 Z: 7 7.757 1.535 0.479 0.876 1.000 0.833 CB 1.013 Z: 9 10.725 1.601 0.498 0.861 1.000 0.875 CB 1.162 Z: 13 15.245 1.627 0.922 0.873 0.917 0.667 CB 1.119 13 residues pruned to eliminate duplicates Z: 9 13.499 1.839 0.985 0.791 0.750 0.625 CA 1.350 9 residues pruned to eliminate duplicates Z: 13 21.990 1.934 0.775 0.855 1.000 0.667 CB 1.365 13 residues pruned to eliminate duplicates Z: 11 7.614 1.538 0.252 0.740 0.900 0.700 CB 1.120 Z: 11 9.896 1.697 0.161 0.863 1.000 0.900 CB 1.165 11 residues pruned to eliminate duplicates Z: 18 27.849 1.911 0.671 0.916 1.000 0.882 CB 1.494 18 residues pruned to eliminate duplicates Z: 19 21.518 1.926 0.623 0.866 1.000 0.722 CB 1.188 19 residues pruned to eliminate duplicates Z: 13 16.378 1.696 0.394 0.859 1.000 0.667 CB 1.472 13 residues pruned to eliminate duplicates Z: 10 10.204 1.832 0.417 0.907 0.889 0.889 CB 1.048 11 residues pruned to eliminate duplicates Z: 22 11.215 1.789 0.325 0.380 0.905 0.333 CB 1.297 Z: 9 13.999 1.934 0.507 0.906 1.000 0.750 CB 1.207 9 residues pruned to eliminate duplicates Z: 10 16.148 1.882 0.811 0.861 0.889 0.667 CB 1.305 10 residues pruned to eliminate duplicates Z: 8 4.352 1.824 0.428 0.319 0.714 0.429 CB 1.080 8 residues pruned to eliminate duplicates Z: 22 9.149 1.680 0.299 0.390 0.810 0.524 CB 1.270 19 residues pruned to eliminate duplicates Z: 17 23.815 1.907 0.406 0.937 1.000 1.000 CA 1.545 17 residues pruned to eliminate duplicates Z: 12 17.523 1.810 0.443 0.799 1.000 0.727 N 1.557 12 residues pruned to eliminate duplicates Z: 11 4.178 1.381 0.695 0.342 0.800 0.500 C 0.838 Z: 7 6.143 1.400 0.527 0.635 1.000 0.333 CB 1.034 5 residues pruned to eliminate duplicates Z: 7 2.922 1.535 0.121 0.244 0.667 0.500 CB 1.398 Z: 6 2.654 1.575 0.046 0.420 0.800 0.600 CB 0.979 Z: 8 10.834 1.921 0.549 0.848 1.000 0.571 CB 1.021 Z: 6 2.721 1.536 0.206 0.690 1.000 0.800 CB 0.552 Z: 7 11.896 1.736 0.413 0.831 1.000 1.000 C 1.486 12 residues pruned to eliminate duplicates Z: 9 10.733 1.736 0.509 0.734 0.875 0.750 CB 1.342 8 residues pruned to eliminate duplicates Z: 16 13.641 1.954 0.783 0.808 0.933 0.667 CB 0.828 16 residues pruned to eliminate duplicates Z: 7 2.339 1.543 0.436 0.291 0.667 0.333 CB 0.817 7 residues pruned to eliminate duplicates Z: 9 7.958 1.582 0.549 0.793 0.875 0.750 CB 1.015 10 residues pruned to eliminate duplicates Z: 7 2.182 1.607 0.046 0.246 0.500 0.333 CB 1.422 Z: 18 28.521 1.966 0.768 0.909 0.941 0.529 CB 1.501 19 residues pruned to eliminate duplicates Z: 10 16.580 1.857 0.835 0.829 1.000 0.333 CB 1.220 10 residues pruned to eliminate duplicates Z: 11 19.284 1.894 0.489 0.877 1.000 0.900 N 1.570 11 residues pruned to eliminate duplicates Z: 7 11.584 1.923 0.676 0.702 1.000 0.333 CA 1.221 7 residues pruned to eliminate duplicates Z: 6 4.139 1.516 0.259 0.389 1.000 0.400 CB 1.091 Z: 10 12.441 1.714 0.675 0.846 1.000 0.889 CA 1.073 Z: 9 6.016 1.625 0.457 0.475 0.750 0.375 CB 1.228 9 residues pruned to eliminate duplicates Z: 12 12.125 1.713 0.613 0.882 0.909 0.818 CA 1.053 20 residues pruned to eliminate duplicates Z: 14 8.017 1.466 0.574 0.772 0.846 0.538 CB 0.895 14 residues pruned to eliminate duplicates Z: 12 14.036 1.842 0.551 0.808 1.000 0.636 CB 1.132 12 residues pruned to eliminate duplicates Z: 9 5.184 1.521 0.735 0.417 0.750 0.500 CB 1.009 Z: 6 2.752 1.007 0.428 0.737 0.800 0.600 CA 0.865 Z: 6 3.854 1.446 0.700 0.704 0.800 0.800 CB 0.728 Z: 8 4.310 1.583 0.214 0.571 0.857 0.571 CB 0.924 3 residues pruned to eliminate duplicates Z: 10 4.283 1.745 0.046 0.626 0.667 0.556 N 1.042 10 residues pruned to eliminate duplicates Z: 7 2.925 1.472 0.467 0.671 1.000 0.667 CB 0.472 Z: 7 2.482 1.726 0.455 0.339 0.667 0.500 CB 0.722 Z: 6 2.656 1.843 1.136 0.893 1.000 1.000 CB 0.217 Z: 7 13.280 1.984 0.543 0.884 1.000 1.000 CA 1.280 7 residues pruned to eliminate duplicates Z: 18 28.564 1.971 0.875 0.888 1.000 0.588 CB 1.351 19 residues pruned to eliminate duplicates Z: 14 13.097 1.839 0.530 0.478 0.846 0.692 CB 1.559 14 residues pruned to eliminate duplicates Z: 9 2.662 1.320 0.015 0.405 0.750 0.500 CB 1.035 Z: 6 5.152 1.789 0.306 0.347 1.000 0.600 CB 1.164 6 residues pruned to eliminate duplicates Z: 16 15.215 1.799 0.625 0.696 0.867 0.733 CA 1.296 15 residues pruned to eliminate duplicates Z: 16 12.329 1.936 0.263 0.384 1.000 0.467 CB 1.471 16 residues pruned to eliminate duplicates Z: 6 6.489 1.787 0.389 0.436 1.000 0.600 CB 1.250 Z: 18 26.175 2.009 0.583 0.909 0.941 0.529 CB 1.505 19 residues pruned to eliminate duplicates Z: 8 3.456 1.677 0.530 0.427 0.714 0.571 CB 0.769 7 residues pruned to eliminate duplicates Z: 10 15.292 2.025 0.853 0.821 1.000 0.667 CB 1.029 11 residues pruned to eliminate duplicates 6 1.660 1.423 0.001 0.427 0.600 0.400 N 0.937 ? Z: 14 16.118 2.066 0.365 0.844 1.000 0.846 CB 1.179 15 residues pruned to eliminate duplicates Z: 8 2.695 1.600 0.311 0.342 0.857 0.571 CB 0.673 Z: 6 3.209 1.752 0.778 0.285 0.800 0.400 CB 0.734 6 residues pruned to eliminate duplicates Z: 21 12.329 1.796 0.421 0.380 0.900 0.450 CB 1.363 21 residues pruned to eliminate duplicates 8 1.184 1.379 0.336 0.209 0.571 0.143 CB 0.599 ? Z: 8 8.433 1.947 -0.041 0.862 1.000 0.857 CB 1.254 8 residues pruned to eliminate duplicates Z: 19 7.896 1.697 0.451 0.313 0.778 0.556 CB 1.195 19 residues pruned to eliminate duplicates Z: 10 6.541 1.599 0.245 0.861 0.889 0.667 CB 0.905 9 residues pruned to eliminate duplicates Z: 6 3.845 1.463 0.789 0.435 0.800 0.600 CB 0.878 Z: 6 2.180 1.888 -0.113 0.729 0.800 0.800 CB 0.592 Z: 14 12.572 1.959 0.523 0.479 0.846 0.462 CB 1.411 11 residues pruned to eliminate duplicates Z: 12 11.673 1.684 0.400 0.833 1.000 0.636 N 1.120 12 residues pruned to eliminate duplicates Z: 7 5.892 1.772 0.864 0.232 0.833 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 6 7.974 1.893 0.463 0.390 1.000 0.600 CB 1.447 6 residues pruned to eliminate duplicates 6 1.722 1.460 0.411 0.299 0.800 0.400 CB 0.585 ? Z: 10 10.825 1.756 0.484 0.839 0.889 0.556 CB 1.163 10 residues pruned to eliminate duplicates Z: 19 28.853 1.879 0.818 0.900 1.000 0.833 CA 1.422 19 residues pruned to eliminate duplicates Z: 9 4.018 1.591 0.431 0.442 0.750 0.500 CB 0.883 Z: 8 2.781 1.493 0.409 0.457 0.714 0.571 CB 0.731 Z: 10 11.013 1.819 0.496 0.755 0.889 0.556 N 1.209 10 residues pruned to eliminate duplicates Z: 15 18.212 1.997 0.522 0.880 1.000 0.786 CB 1.160 15 residues pruned to eliminate duplicates Z: 8 3.535 1.467 0.448 0.207 1.000 0.714 CB 0.890 Z: 12 12.182 1.699 0.511 0.873 0.909 0.636 CA 1.146 11 residues pruned to eliminate duplicates Z: 7 5.170 1.264 0.375 0.727 1.000 1.000 CB 0.990 Z: 17 10.350 1.789 0.136 0.506 1.000 0.438 CB 1.265 17 residues pruned to eliminate duplicates Z: 6 10.403 1.712 0.503 0.808 1.000 0.400 CA 1.382 6 residues pruned to eliminate duplicates Z: 6 4.499 1.673 0.305 0.811 0.800 0.800 C 0.879 6 0.918 1.355 0.465 0.299 0.600 0.400 CB 0.431 ? Z: 7 5.716 1.731 0.150 0.691 0.833 0.667 CA 1.181 7 residues pruned to eliminate duplicates Z: 15 15.291 2.076 0.509 0.820 1.000 0.857 CB 0.988 15 residues pruned to eliminate duplicates Z: 21 9.815 1.808 0.368 0.384 0.850 0.500 CB 1.181 21 residues pruned to eliminate duplicates Z: 19 28.504 1.947 1.030 0.905 0.944 0.667 CB 1.281 19 residues pruned to eliminate duplicates Z: 14 21.628 2.064 0.769 0.878 0.923 0.769 CB 1.291 14 residues pruned to eliminate duplicates Z: 20 29.786 1.910 0.980 0.888 0.947 0.368 N 1.373 20 residues pruned to eliminate duplicates Z: 10 3.726 1.455 -0.001 0.408 0.889 0.556 N 1.059 Z: 14 5.642 1.712 0.057 0.429 0.846 0.308 CB 1.100 14 residues pruned to eliminate duplicates Z: 11 16.815 1.870 0.854 0.829 1.000 0.700 CB 1.154 11 residues pruned to eliminate duplicates Z: 6 4.274 1.662 0.665 0.375 0.600 0.400 CB 1.315 Z: 7 2.639 1.497 0.549 0.481 0.667 0.333 CB 0.710 Z: 17 30.808 2.033 1.279 0.912 0.938 0.438 CB 1.257 26 residues pruned to eliminate duplicates Z: 12 14.290 1.780 0.480 0.852 0.909 0.818 CA 1.331 12 residues pruned to eliminate duplicates Z: 9 7.999 1.997 0.394 0.879 1.000 0.625 CB 0.737 9 residues pruned to eliminate duplicates Z: 12 12.348 1.784 0.046 0.848 1.000 0.727 CA 1.480 11 residues pruned to eliminate duplicates Z: 6 3.018 1.379 0.438 0.390 0.800 0.600 O 0.957 6 residues pruned to eliminate duplicates Z: 6 2.359 1.303 0.312 0.339 0.800 0.600 CB 0.919 Z: 6 3.461 1.460 0.289 0.446 0.800 0.400 CB 1.086 Z: 7 3.141 1.338 0.458 0.253 1.000 0.500 N 0.873 Z: 13 5.325 1.562 0.406 0.230 0.833 0.250 CB 1.151 6 residues pruned to eliminate duplicates Z: 7 2.891 1.508 0.457 0.378 0.833 0.500 CB 0.734 Z: 12 10.706 1.840 0.570 0.504 0.818 0.727 CA 1.360 12 residues pruned to eliminate duplicates Z: 9 4.270 1.673 0.097 0.517 1.000 0.750 CB 0.809 8 residues pruned to eliminate duplicates Z: 19 31.157 1.994 1.110 0.922 0.833 0.556 CB 1.473 19 residues pruned to eliminate duplicates Z: 12 14.480 1.944 0.700 0.748 0.909 0.818 CB 1.165 12 residues pruned to eliminate duplicates Z: 8 9.713 1.648 0.470 0.867 1.000 0.857 N 1.109 8 residues pruned to eliminate duplicates Z: 12 5.884 1.558 0.233 0.461 0.909 0.364 CB 1.056 6 residues pruned to eliminate duplicates Z: 12 2.917 1.469 0.590 0.215 0.727 0.455 CB 0.724 8 residues pruned to eliminate duplicates Z: 6 2.840 1.320 1.126 0.390 0.800 0.600 CB 0.635 Z: 14 18.766 1.813 0.727 0.724 1.000 0.462 N 1.358 14 residues pruned to eliminate duplicates Z: 14 8.072 1.864 0.399 0.669 0.769 0.538 CB 0.955 14 residues pruned to eliminate duplicates Z: 16 6.198 1.661 0.215 0.347 0.733 0.333 CB 1.277 16 residues pruned to eliminate duplicates Z: 10 4.805 1.548 0.668 0.386 0.667 0.333 CB 1.050 Z: 8 4.411 1.492 0.113 0.428 0.857 0.714 O 1.261 7 residues pruned to eliminate duplicates Z: 7 10.052 1.827 0.439 0.652 1.000 0.833 CA 1.355 7 residues pruned to eliminate duplicates Z: 9 6.024 1.834 0.090 0.881 1.000 0.875 CB 0.772 9 residues pruned to eliminate duplicates Z: 17 12.693 1.964 0.196 0.419 1.000 0.500 CB 1.470 17 residues pruned to eliminate duplicates Z: 11 18.969 2.084 0.838 0.830 1.000 0.800 CB 1.178 11 residues pruned to eliminate duplicates Z: 18 5.349 1.346 0.492 0.281 0.765 0.412 CB 1.081 Z: 6 4.552 1.428 0.237 0.748 1.000 1.000 CA 0.923 Z: 17 29.242 1.998 0.941 0.879 0.938 0.562 N 1.458 17 residues pruned to eliminate duplicates Z: 8 6.892 1.709 0.517 0.562 0.714 0.429 N 1.324 Z: 17 4.917 1.584 0.271 0.268 0.875 0.438 CB 0.908 15 residues pruned to eliminate duplicates 8 1.705 1.530 0.436 0.188 0.571 0.286 CB 0.746 ? Z: 9 2.565 1.485 0.401 0.284 0.625 0.375 CB 0.889 Z: 7 3.877 1.304 0.614 0.458 0.833 0.667 N 0.942 Z: 8 4.200 1.632 0.164 0.521 1.000 0.714 CB 0.819 9 residues pruned to eliminate duplicates Z: 8 6.334 1.498 0.530 0.837 0.714 0.571 CB 1.094 8 residues pruned to eliminate duplicates Z: 8 2.685 1.499 0.560 0.232 0.571 0.286 N 1.038 8 residues pruned to eliminate duplicates Z: 8 3.016 1.191 0.841 0.333 0.714 0.286 O 0.873 8 1.220 1.121 0.286 0.217 0.857 0.429 N 0.520 ? Z: 14 16.029 2.063 0.646 0.886 0.769 0.385 CB 1.228 14 residues pruned to eliminate duplicates Z: 7 3.293 1.474 0.175 0.372 0.833 0.333 CA 1.069 8 residues pruned to eliminate duplicates Z: 9 11.144 1.765 0.258 0.748 1.000 0.875 CB 1.422 9 residues pruned to eliminate duplicates Z: 7 4.432 1.534 0.725 0.260 0.833 0.667 CA 1.080 Z: 10 6.575 1.638 1.107 0.360 0.778 0.556 CA 0.950 10 residues pruned to eliminate duplicates Z: 11 5.190 1.627 0.032 0.469 0.900 0.500 CB 1.121 6 residues pruned to eliminate duplicates Z: 8 3.372 1.402 0.378 0.328 0.714 0.429 N 1.115 6 residues pruned to eliminate duplicates 7 1.629 1.403 0.445 0.389 0.667 0.667 CB 0.553 ? Z: 15 15.092 1.950 0.331 0.502 1.000 0.714 CB 1.552 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.686 1.838 0.889 0.365 1.000 0.800 CB 0.996 9 residues pruned to eliminate duplicates Z: 7 4.047 1.519 0.603 0.319 1.000 0.500 CB 0.829 4 residues pruned to eliminate duplicates Z: 19 28.741 1.973 0.673 0.896 1.000 0.722 CB 1.470 19 residues pruned to eliminate duplicates Z: 8 10.303 1.943 0.728 0.726 0.714 0.714 N 1.325 8 residues pruned to eliminate duplicates Z: 8 13.445 1.998 0.769 0.757 0.857 0.429 N 1.334 8 residues pruned to eliminate duplicates Z: 16 19.979 1.968 0.361 0.922 0.933 0.667 CA 1.451 16 residues pruned to eliminate duplicates Z: 17 25.415 1.962 0.916 0.737 0.938 0.562 CA 1.457 17 residues pruned to eliminate duplicates Z: 15 17.077 1.888 0.718 0.785 1.000 0.571 CA 1.095 15 residues pruned to eliminate duplicates Z: 15 17.682 1.890 0.858 0.731 0.786 0.571 CA 1.391 15 residues pruned to eliminate duplicates Z: 19 30.916 2.017 0.802 0.847 1.000 0.722 CA 1.489 19 residues pruned to eliminate duplicates Z: 21 25.892 1.872 0.899 0.818 0.950 0.500 CB 1.301 20 residues pruned to eliminate duplicates Z: 14 19.455 1.851 1.172 0.890 0.846 0.538 CB 1.141 14 residues pruned to eliminate duplicates Z: 21 28.449 1.894 0.998 0.834 0.950 0.450 CB 1.327 21 residues pruned to eliminate duplicates Z: 15 27.795 1.975 1.238 0.883 0.857 0.643 CA 1.418 15 residues pruned to eliminate duplicates Z: 13 28.700 2.049 1.446 0.816 0.917 0.667 CB 1.370 13 residues pruned to eliminate duplicates Z: 12 18.998 2.015 0.922 0.777 0.909 0.455 CB 1.274 12 residues pruned to eliminate duplicates Z: 16 33.449 2.057 1.063 0.892 1.000 0.533 CB 1.462 16 residues pruned to eliminate duplicates Z: 13 20.168 1.955 1.158 0.793 0.833 0.417 CB 1.281 13 residues pruned to eliminate duplicates Z: 17 29.439 1.968 1.177 0.836 0.938 0.438 CB 1.371 18 residues pruned to eliminate duplicates Z: 6 3.942 1.516 0.788 0.225 0.800 0.400 N 1.120 Z: 6 5.649 1.680 0.543 0.466 0.800 0.600 CA 1.261 6 residues pruned to eliminate duplicates Z: 14 13.872 1.918 0.450 0.393 1.000 0.462 CA 1.548 17 residues pruned to eliminate duplicates Z: 7 5.452 1.418 0.493 0.527 1.000 0.667 CA 1.024 7 residues pruned to eliminate duplicates Z: 13 12.231 1.900 0.434 0.336 1.000 0.417 N 1.550 14 residues pruned to eliminate duplicates Z: 6 2.606 1.445 0.148 0.370 1.000 0.800 CA 0.807 6 residues pruned to eliminate duplicates Z: 7 6.367 1.844 0.085 0.395 1.000 0.833 CB 1.452 7 residues pruned to eliminate duplicates Z: 13 15.422 1.733 0.472 0.820 0.917 0.500 N 1.442 13 residues pruned to eliminate duplicates Z: 20 10.449 1.763 0.508 0.469 0.684 0.316 CB 1.360 20 residues pruned to eliminate duplicates Z: 11 13.634 1.845 0.336 0.763 0.900 0.500 CB 1.539 11 residues pruned to eliminate duplicates Z: 9 15.032 2.016 0.293 0.826 1.000 0.750 CB 1.538 9 residues pruned to eliminate duplicates Z: 16 10.930 1.684 0.381 0.579 0.867 0.600 CB 1.298 16 residues pruned to eliminate duplicates Z: 11 12.873 1.933 0.236 0.810 1.000 0.600 CB 1.300 11 residues pruned to eliminate duplicates Z: 8 11.799 2.041 0.044 0.881 1.000 0.857 CB 1.516 8 residues pruned to eliminate duplicates Z: 11 14.107 1.926 0.067 0.861 1.000 0.900 CA 1.594 11 residues pruned to eliminate duplicates Z: 11 18.415 1.952 0.361 0.882 1.000 0.900 CB 1.587 11 residues pruned to eliminate duplicates Z: 13 15.673 1.778 0.334 0.798 0.917 0.667 N 1.603 13 residues pruned to eliminate duplicates Z: 13 11.930 1.810 0.641 0.701 0.833 0.417 CB 1.159 13 residues pruned to eliminate duplicates Z: 13 12.474 1.636 0.836 0.549 1.000 0.250 N 1.143 11 residues pruned to eliminate duplicates Z: 10 9.900 1.790 0.517 0.758 0.889 0.556 CB 1.087 10 residues pruned to eliminate duplicates Z: 13 12.058 1.785 0.706 0.567 0.833 0.417 CB 1.285 13 residues pruned to eliminate duplicates Z: 13 11.682 1.780 0.538 0.662 0.833 0.417 CB 1.272 14 residues pruned to eliminate duplicates Z: 10 19.123 1.878 0.696 0.874 1.000 0.556 CB 1.457 10 residues pruned to eliminate duplicates Z: 18 14.227 1.779 0.710 0.613 0.941 0.471 CB 1.083 22 residues pruned to eliminate duplicates Z: 10 23.543 1.913 1.134 0.838 1.000 0.556 CB 1.437 11 residues pruned to eliminate duplicates Z: 9 15.611 1.809 0.992 0.842 0.875 0.750 CB 1.304 9 residues pruned to eliminate duplicates Z: 11 17.380 1.803 1.131 0.840 0.800 0.500 N 1.335 11 residues pruned to eliminate duplicates Z: 11 8.942 1.867 0.670 0.761 0.900 0.400 CB 0.799 11 residues pruned to eliminate duplicates Z: 10 12.153 1.832 0.823 0.715 1.000 0.889 CB 0.998 11 residues pruned to eliminate duplicates Z: 10 14.135 1.990 0.326 0.857 1.000 0.667 CB 1.316 9 residues pruned to eliminate duplicates Z: 10 16.291 1.985 0.643 0.894 1.000 0.889 CB 1.194 10 residues pruned to eliminate duplicates Z: 10 10.494 1.961 0.651 0.905 0.889 0.667 CB 0.865 10 residues pruned to eliminate duplicates Z: 10 12.815 1.981 0.547 0.779 1.000 0.556 CB 1.090 10 residues pruned to eliminate duplicates Z: 10 6.910 1.859 0.319 0.782 0.889 0.889 CB 0.824 10 residues pruned to eliminate duplicates Z: 10 8.804 1.879 0.621 0.791 0.889 0.556 CB 0.839 10 residues pruned to eliminate duplicates Z: 10 14.559 1.990 0.537 0.905 1.000 0.889 CB 1.129 10 residues pruned to eliminate duplicates Z: 15 18.755 2.089 0.548 0.847 0.929 0.714 CB 1.240 15 residues pruned to eliminate duplicates Z: 8 5.791 1.847 0.460 0.596 0.714 0.429 CB 1.037 8 residues pruned to eliminate duplicates Z: 10 10.429 1.980 0.934 0.558 0.778 0.444 CB 1.103 10 residues pruned to eliminate duplicates Z: 9 6.463 1.883 0.613 0.488 0.750 0.500 CB 1.015 9 residues pruned to eliminate duplicates Z: 12 16.619 1.886 0.875 0.571 1.000 0.818 CB 1.323 12 residues pruned to eliminate duplicates Z: 15 19.275 2.017 0.731 0.874 1.000 0.643 CB 1.074 15 residues pruned to eliminate duplicates Z: 15 20.381 2.067 0.558 0.832 0.929 0.571 CB 1.367 15 residues pruned to eliminate duplicates Z: 15 23.198 2.125 0.892 0.843 0.929 0.571 CB 1.236 15 residues pruned to eliminate duplicates Z: 11 18.810 2.056 1.059 0.768 0.900 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 15 23.322 2.028 0.972 0.868 1.000 0.571 CB 1.139 15 residues pruned to eliminate duplicates Z: 7 7.736 2.052 0.705 0.621 0.667 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 16 16.133 2.023 0.843 0.827 0.733 0.533 CB 1.148 16 residues pruned to eliminate duplicates Z: 15 27.025 2.131 1.096 0.894 0.929 0.500 CB 1.249 15 residues pruned to eliminate duplicates Z: 8 8.854 1.668 0.477 0.841 1.000 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 8 8.812 1.931 0.620 0.646 0.714 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 11 7.283 1.698 0.681 0.536 0.800 0.700 CB 0.974 11 residues pruned to eliminate duplicates Z: 9 7.199 1.791 0.472 0.611 0.750 0.500 CA 1.158 9 residues pruned to eliminate duplicates Z: 9 10.366 1.822 0.731 0.743 0.875 0.625 CA 1.068 9 residues pruned to eliminate duplicates Z: 10 10.248 1.793 0.601 0.771 0.889 0.667 CB 1.053 9 residues pruned to eliminate duplicates Z: 10 10.198 1.673 0.688 0.900 1.000 0.778 CB 0.860 10 residues pruned to eliminate duplicates Z: 11 11.207 1.809 0.889 0.795 0.800 0.700 CB 1.001 10 residues pruned to eliminate duplicates Z: 12 14.314 1.778 0.694 0.858 1.000 0.727 CA 1.056 11 residues pruned to eliminate duplicates Z: 14 13.387 1.635 0.832 0.756 1.000 0.538 CA 0.987 13 residues pruned to eliminate duplicates Z: 14 10.586 1.647 0.494 0.818 0.923 0.615 CA 0.980 14 residues pruned to eliminate duplicates 8 1.818 1.627 0.391 0.071 0.429 0.000 CB 1.240 ? Z: 15 13.033 1.690 0.452 0.682 0.929 0.500 CA 1.293 15 residues pruned to eliminate duplicates Z: 14 12.479 1.711 0.385 0.638 0.923 0.462 CB 1.391 14 residues pruned to eliminate duplicates Z: 14 9.858 1.674 0.307 0.633 0.923 0.538 CA 1.194 14 residues pruned to eliminate duplicates Z: 11 17.406 1.909 0.441 0.726 1.000 0.500 CB 1.632 11 residues pruned to eliminate duplicates Z: 12 18.993 1.849 0.720 0.756 1.000 0.727 CB 1.434 12 residues pruned to eliminate duplicates Z: 10 16.820 1.893 0.634 0.830 1.000 0.778 CB 1.363 10 residues pruned to eliminate duplicates Z: 11 12.424 1.882 0.459 0.711 0.800 0.300 CB 1.477 11 residues pruned to eliminate duplicates Z: 14 12.633 1.637 0.425 0.738 0.923 0.769 CB 1.315 14 residues pruned to eliminate duplicates Z: 12 17.485 1.817 0.556 0.807 1.000 0.818 CA 1.427 12 residues pruned to eliminate duplicates Z: 13 19.965 1.678 0.797 0.878 1.000 0.833 CA 1.387 13 residues pruned to eliminate duplicates Z: 14 12.130 1.634 0.415 0.679 1.000 0.692 CB 1.235 14 residues pruned to eliminate duplicates Z: 10 17.513 1.926 0.427 0.868 1.000 0.889 CB 1.553 10 residues pruned to eliminate duplicates Z: 18 24.910 1.937 0.786 0.804 0.882 0.588 CA 1.517 18 residues pruned to eliminate duplicates Z: 8 9.378 1.933 0.635 0.774 0.857 0.714 CB 1.027 8 residues pruned to eliminate duplicates Z: 15 26.581 1.926 0.967 0.819 1.000 0.643 CB 1.421 15 residues pruned to eliminate duplicates Z: 16 20.906 1.932 0.804 0.688 0.933 0.533 CB 1.397 16 residues pruned to eliminate duplicates Z: 16 23.241 1.879 1.025 0.766 0.933 0.733 CA 1.335 16 residues pruned to eliminate duplicates Z: 20 28.017 1.939 0.653 0.897 1.000 0.632 CB 1.435 20 residues pruned to eliminate duplicates Z: 16 22.366 1.906 0.822 0.734 0.933 0.533 CA 1.444 16 residues pruned to eliminate duplicates Z: 20 25.905 1.939 0.556 0.873 1.000 0.579 CB 1.435 20 residues pruned to eliminate duplicates Z: 15 23.657 1.935 1.021 0.800 0.929 0.571 CA 1.340 15 residues pruned to eliminate duplicates Z: 20 28.352 1.973 0.685 0.848 0.947 0.579 CB 1.532 20 residues pruned to eliminate duplicates Z: 30 18.102 1.794 0.590 0.605 0.828 0.586 CB 1.289 30 residues pruned to eliminate duplicates Z: 20 20.120 1.916 0.548 0.893 0.842 0.579 CB 1.327 20 residues pruned to eliminate duplicates Z: 20 28.212 1.962 0.731 0.863 0.947 0.684 CB 1.477 20 residues pruned to eliminate duplicates Z: 19 29.462 1.983 0.752 0.896 0.944 0.556 CB 1.517 20 residues pruned to eliminate duplicates Z: 19 25.731 1.962 0.647 0.884 0.889 0.611 CB 1.526 19 residues pruned to eliminate duplicates Z: 12 13.448 1.884 0.614 0.748 0.727 0.727 N 1.469 12 residues pruned to eliminate duplicates Z: 20 26.513 1.943 0.778 0.876 0.895 0.474 CB 1.430 20 residues pruned to eliminate duplicates Z: 8 8.996 1.817 0.461 0.690 1.000 0.714 CB 1.077 8 residues pruned to eliminate duplicates Z: 7 8.403 1.878 0.319 0.712 0.833 0.667 CB 1.371 7 residues pruned to eliminate duplicates Z: 8 6.512 1.694 0.185 0.830 0.857 0.714 CB 1.076 8 residues pruned to eliminate duplicates Z: 8 7.462 1.770 0.480 0.715 0.714 0.286 CB 1.240 7 residues pruned to eliminate duplicates Z: 9 8.762 1.700 0.568 0.830 0.875 0.625 CB 0.998 9 residues pruned to eliminate duplicates Z: 10 10.708 1.704 0.520 0.838 0.889 0.778 CB 1.158 11 residues pruned to eliminate duplicates Z: 8 7.496 1.635 0.401 0.713 1.000 0.429 CB 1.020 8 residues pruned to eliminate duplicates Z: 9 14.825 1.726 0.741 0.897 1.000 0.875 CB 1.248 10 residues pruned to eliminate duplicates Z: 10 11.515 1.877 0.473 0.769 0.889 0.667 N 1.231 17 residues pruned to eliminate duplicates Z: 12 12.064 1.674 0.534 0.807 1.000 0.636 N 1.084 12 residues pruned to eliminate duplicates Z: 23 10.585 1.851 0.453 0.466 0.864 0.455 CB 1.005 23 residues pruned to eliminate duplicates Z: 11 10.208 1.789 0.528 0.737 0.800 0.600 N 1.193 11 residues pruned to eliminate duplicates Z: 22 11.668 1.792 0.465 0.451 0.857 0.429 CB 1.189 22 residues pruned to eliminate duplicates Z: 19 11.305 1.822 0.515 0.343 0.889 0.556 CB 1.288 19 residues pruned to eliminate duplicates Z: 18 8.755 1.733 0.428 0.499 0.824 0.471 CB 1.042 18 residues pruned to eliminate duplicates Z: 15 9.723 1.705 0.445 0.429 0.929 0.286 CA 1.222 15 residues pruned to eliminate duplicates Z: 22 14.112 1.812 0.537 0.554 0.905 0.667 CB 1.160 23 residues pruned to eliminate duplicates Z: 12 4.344 1.499 0.325 0.308 0.818 0.455 CB 0.997 12 residues pruned to eliminate duplicates Z: 21 14.258 1.782 0.503 0.552 0.900 0.700 CB 1.258 21 residues pruned to eliminate duplicates Z: 6 8.403 1.841 0.558 0.595 1.000 0.600 CB 1.196 6 residues pruned to eliminate duplicates Z: 6 3.876 1.419 0.830 0.346 1.000 0.400 CA 0.789 5 residues pruned to eliminate duplicates Z: 12 10.087 1.813 0.346 0.762 0.909 0.727 CA 1.086 12 residues pruned to eliminate duplicates Z: 15 11.215 1.888 0.397 0.587 0.857 0.643 CB 1.219 18 residues pruned to eliminate duplicates Z: 9 12.254 1.953 0.456 0.795 1.000 0.625 CB 1.176 13 residues pruned to eliminate duplicates Z: 8 10.102 2.020 0.263 0.767 1.000 0.714 CB 1.182 8 residues pruned to eliminate duplicates Z: 10 8.934 1.992 0.325 0.775 0.667 0.444 CB 1.327 10 residues pruned to eliminate duplicates Z: 25 15.748 1.881 0.434 0.578 0.875 0.667 CB 1.263 25 residues pruned to eliminate duplicates Z: 7 13.676 2.184 0.674 0.748 0.833 0.500 CB 1.469 7 residues pruned to eliminate duplicates 6 1.696 1.424 0.143 0.415 0.600 0.200 CB 0.849 ? Z: 26 7.790 1.777 0.275 0.279 0.720 0.320 CB 1.226 21 residues pruned to eliminate duplicates Z: 7 3.842 1.608 0.419 0.453 0.833 0.167 CB 0.865 7 residues pruned to eliminate duplicates Z: 19 8.563 1.822 0.322 0.298 0.778 0.389 CB 1.349 17 residues pruned to eliminate duplicates Z: 7 3.642 1.419 0.690 0.306 0.833 0.333 N 0.923 7 residues pruned to eliminate duplicates Z: 12 6.471 1.819 0.281 0.345 0.727 0.364 CB 1.364 12 residues pruned to eliminate duplicates Z: 6 2.885 1.280 0.031 0.582 1.000 0.800 N 0.903 3 residues pruned to eliminate duplicates Z: 6 3.210 1.438 -0.237 0.748 1.000 1.000 N 1.048 6 residues pruned to eliminate duplicates Z: 8 6.170 1.384 0.320 0.730 1.000 0.571 N 1.038 7 residues pruned to eliminate duplicates Z: 13 8.696 1.815 0.288 0.710 0.833 0.500 CB 1.065 14 residues pruned to eliminate duplicates Z: 15 20.203 1.836 0.734 0.843 0.929 0.643 CB 1.360 15 residues pruned to eliminate duplicates Z: 17 9.884 1.818 0.397 0.523 0.875 0.562 CB 1.087 17 residues pruned to eliminate duplicates Z: 16 13.908 2.004 0.291 0.697 0.867 0.800 CB 1.339 16 residues pruned to eliminate duplicates Z: 16 17.082 1.958 0.863 0.655 0.800 0.600 CB 1.308 16 residues pruned to eliminate duplicates Z: 10 9.151 2.064 0.578 0.772 0.889 0.333 CB 0.828 10 residues pruned to eliminate duplicates Z: 17 26.033 2.067 0.594 0.918 1.000 0.625 CB 1.393 17 residues pruned to eliminate duplicates Z: 19 25.944 2.002 0.687 0.822 1.000 0.722 CB 1.370 19 residues pruned to eliminate duplicates Z: 14 17.121 2.034 0.831 0.770 0.846 0.385 CB 1.187 14 residues pruned to eliminate duplicates Z: 20 28.736 2.011 0.902 0.857 0.947 0.579 CB 1.341 18 residues pruned to eliminate duplicates Z: 18 28.791 1.987 0.757 0.915 1.000 0.765 CB 1.414 19 residues pruned to eliminate duplicates Z: 19 32.463 2.005 0.912 0.933 1.000 0.556 CB 1.393 19 residues pruned to eliminate duplicates Z: 19 31.170 1.948 1.099 0.919 1.000 0.556 CB 1.266 19 residues pruned to eliminate duplicates Z: 18 31.735 1.998 1.123 0.920 1.000 0.765 CB 1.278 18 residues pruned to eliminate duplicates Z: 21 25.446 1.935 0.780 0.746 1.000 0.550 CB 1.326 21 residues pruned to eliminate duplicates Z: 7 7.484 1.897 0.398 0.561 0.833 0.500 CB 1.303 7 residues pruned to eliminate duplicates Z: 10 10.630 1.775 0.823 0.371 0.889 0.556 CB 1.415 10 residues pruned to eliminate duplicates Z: 18 20.241 1.978 0.766 0.656 0.882 0.471 CB 1.379 18 residues pruned to eliminate duplicates Z: 16 8.541 1.967 0.215 0.525 0.733 0.400 CB 1.227 16 residues pruned to eliminate duplicates Z: 7 4.843 1.962 0.201 0.277 0.833 0.333 N 1.295 7 residues pruned to eliminate duplicates Z: 18 12.761 2.000 0.263 0.520 0.882 0.529 CB 1.360 25 residues pruned to eliminate duplicates Z: 10 6.236 2.014 0.099 0.646 0.778 0.667 CB 1.053 10 residues pruned to eliminate duplicates Z: 16 9.250 1.911 0.215 0.427 0.800 0.467 CB 1.388 16 residues pruned to eliminate duplicates Z: 18 11.375 1.985 0.198 0.602 0.941 0.647 CB 1.119 18 residues pruned to eliminate duplicates Z: 18 12.424 2.031 0.250 0.561 0.882 0.529 CB 1.268 18 residues pruned to eliminate duplicates Z: 8 8.947 2.131 0.284 0.759 1.000 0.714 CB 0.982 8 residues pruned to eliminate duplicates Z: 13 7.695 2.058 0.150 0.444 0.833 0.583 CB 1.194 13 residues pruned to eliminate duplicates Z: 18 12.463 1.985 0.150 0.561 0.941 0.588 CB 1.327 18 residues pruned to eliminate duplicates Z: 18 9.395 1.812 0.324 0.557 0.824 0.588 CB 1.090 18 residues pruned to eliminate duplicates Z: 9 11.577 1.998 0.659 0.748 0.875 0.625 CB 1.131 9 residues pruned to eliminate duplicates Z: 11 12.595 2.013 0.554 0.686 0.900 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 13 14.369 1.994 0.642 0.748 1.000 0.583 CB 1.015 13 residues pruned to eliminate duplicates Z: 10 14.353 1.955 0.582 0.855 1.000 0.778 CB 1.142 10 residues pruned to eliminate duplicates Z: 19 14.863 1.860 0.552 0.416 1.000 0.500 CB 1.325 21 residues pruned to eliminate duplicates Z: 7 3.575 1.541 -0.038 0.460 1.000 1.000 CA 1.025 7 residues pruned to eliminate duplicates Z: 19 11.773 1.878 0.204 0.396 0.944 0.444 CB 1.451 19 residues pruned to eliminate duplicates Z: 18 12.908 1.924 0.302 0.411 0.941 0.412 CB 1.457 18 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 13 D: 6 E: 9 F: 19 G: 15 H: 8 I: 11 J: 10 K: 15 L: 13 M: 12 N: 19 O: 9 P: 25 Q: 25 R: 28 S: 18 T: 18 CC for partial structure against native data = 23.59 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.436, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.560, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3241 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 617 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.446 1.675 0.270 0.390 0.833 0.333 CB 0.892 B: 12 18.440 1.907 0.392 0.841 1.000 0.727 CA 1.562 C: 11 16.892 2.116 0.396 0.844 1.000 0.900 CB 1.345 D: 19 19.783 1.915 0.410 0.823 1.000 0.556 CB 1.305 E: 12 16.003 1.882 0.256 0.828 1.000 0.818 CA 1.537 12 residues pruned to eliminate duplicates F: 10 10.807 2.029 0.225 0.897 1.000 1.000 CB 1.037 10 residues pruned to eliminate duplicates G: 9 12.815 1.832 0.905 0.852 1.000 0.875 CB 0.961 H: 17 23.816 2.052 0.763 0.811 0.875 0.812 CB 1.434 I: 7 13.363 2.119 0.173 0.847 1.000 0.667 N 1.629 7 residues pruned to eliminate duplicates J: 16 11.637 1.814 0.305 0.452 1.000 0.600 CB 1.333 K: 9 8.883 1.820 0.556 0.781 0.875 0.750 CB 0.989 9 residues pruned to eliminate duplicates L: 18 22.216 1.920 0.626 0.882 0.941 0.882 CB 1.327 17 residues pruned to eliminate duplicates M: 10 12.897 1.934 0.530 0.774 0.889 0.667 N 1.283 N: 7 4.562 1.630 0.554 0.469 0.833 0.667 N 0.910 7 residues pruned to eliminate duplicates O: 19 26.284 1.925 0.734 0.884 0.944 0.778 CB 1.420 17 residues pruned to eliminate duplicates P: 8 11.762 1.847 0.575 0.844 0.857 0.714 CB 1.327 Q: 8 10.176 1.997 0.143 0.752 0.857 0.571 O 1.571 8 residues pruned to eliminate duplicates R: 18 22.253 1.894 0.678 0.835 0.882 0.765 CA 1.441 8 residues pruned to eliminate duplicates S: 16 27.387 1.998 0.631 0.879 1.000 0.867 CA 1.574 15 residues pruned to eliminate duplicates T: 11 11.726 2.035 0.179 0.905 1.000 0.900 CB 1.100 11 residues pruned to eliminate duplicates U: 10 14.755 1.989 0.159 0.830 1.000 0.667 N 1.604 10 residues pruned to eliminate duplicates V: 13 9.107 1.811 0.508 0.370 0.833 0.417 CB 1.329 13 residues pruned to eliminate duplicates W: 12 19.252 1.831 0.608 0.888 1.000 0.727 CB 1.420 X: 13 14.643 1.685 0.745 0.777 0.833 0.583 CA 1.351 13 residues pruned to eliminate duplicates Y: 18 29.010 2.038 0.752 0.907 1.000 0.588 CB 1.401 18 residues pruned to eliminate duplicates Z: 7 5.347 1.725 0.469 0.472 0.833 0.500 N 1.063 7 residues pruned to eliminate duplicates Z: 11 12.528 1.837 0.417 0.847 0.900 0.700 N 1.256 11 residues pruned to eliminate duplicates Z: 8 13.320 1.899 1.180 0.735 0.857 0.571 CB 1.148 Z: 19 34.817 1.967 1.020 0.927 1.000 0.611 CB 1.447 19 residues pruned to eliminate duplicates Z: 18 29.278 1.927 0.701 0.912 1.000 0.765 CA 1.535 18 residues pruned to eliminate duplicates Z: 15 18.315 1.926 0.528 0.810 0.929 0.429 CA 1.368 15 residues pruned to eliminate duplicates Z: 18 13.072 1.748 0.341 0.534 0.882 0.471 CB 1.482 Z: 11 17.356 1.846 0.562 0.828 1.000 0.800 N 1.434 11 residues pruned to eliminate duplicates Z: 7 7.256 1.725 0.361 0.766 0.833 0.500 CB 1.196 Z: 15 17.917 1.941 0.727 0.831 0.857 0.714 CB 1.252 14 residues pruned to eliminate duplicates Z: 20 26.129 1.829 0.846 0.862 1.000 0.737 CB 1.304 20 residues pruned to eliminate duplicates Z: 6 7.873 1.860 0.287 0.633 1.000 0.600 CB 1.297 Z: 11 20.119 2.127 0.765 0.792 1.000 0.500 CB 1.312 11 residues pruned to eliminate duplicates Z: 11 17.610 1.733 0.907 0.875 1.000 0.800 CA 1.225 Z: 16 11.086 1.730 0.417 0.412 0.933 0.467 CB 1.372 16 residues pruned to eliminate duplicates Z: 10 2.606 1.596 0.184 0.295 0.556 0.333 CB 1.041 Z: 12 11.488 1.830 0.258 0.853 1.000 0.909 CB 1.113 12 residues pruned to eliminate duplicates Z: 14 25.242 1.924 1.167 0.874 0.923 0.538 CB 1.324 14 residues pruned to eliminate duplicates Z: 13 15.463 1.837 0.167 0.877 1.000 0.833 N 1.512 12 residues pruned to eliminate duplicates Z: 6 9.696 2.051 0.746 0.763 0.800 0.600 CB 1.198 6 residues pruned to eliminate duplicates Z: 6 3.027 1.571 0.236 0.299 1.000 0.600 CB 0.872 Z: 16 19.116 1.980 0.347 0.917 1.000 0.933 CB 1.305 16 residues pruned to eliminate duplicates Z: 11 14.187 1.922 0.397 0.783 0.900 0.600 CB 1.447 11 residues pruned to eliminate duplicates Z: 8 7.440 1.872 0.309 0.610 0.857 0.571 CB 1.206 Z: 8 12.312 1.980 1.051 0.734 0.857 0.571 CB 1.083 8 residues pruned to eliminate duplicates Z: 7 11.355 1.687 0.772 0.732 1.000 0.833 CA 1.259 8 residues pruned to eliminate duplicates Z: 18 34.700 2.072 0.880 0.898 1.000 0.706 N 1.546 19 residues pruned to eliminate duplicates Z: 11 14.173 1.937 0.080 0.855 1.000 0.700 CB 1.580 11 residues pruned to eliminate duplicates Z: 8 8.346 1.723 0.977 0.780 0.571 0.571 CB 1.267 Z: 6 5.248 1.912 0.062 0.487 1.000 1.000 CB 1.171 Z: 11 20.230 1.942 0.547 0.878 1.000 0.800 CB 1.545 12 residues pruned to eliminate duplicates Z: 9 13.326 1.958 0.470 0.825 0.750 0.625 CA 1.647 9 residues pruned to eliminate duplicates Z: 9 14.115 1.695 0.807 0.821 0.875 0.750 N 1.410 8 residues pruned to eliminate duplicates Z: 11 12.282 1.896 0.292 0.827 0.900 0.600 CB 1.327 12 residues pruned to eliminate duplicates Z: 10 4.602 1.828 0.159 0.269 0.778 0.667 CB 1.211 6 residues pruned to eliminate duplicates Z: 7 7.557 1.764 0.712 0.820 1.000 0.333 CB 0.774 7 residues pruned to eliminate duplicates Z: 15 13.263 1.833 0.409 0.455 0.929 0.643 CA 1.547 15 residues pruned to eliminate duplicates Z: 13 14.570 1.785 0.309 0.799 1.000 0.667 CB 1.386 13 residues pruned to eliminate duplicates Z: 11 15.513 1.903 0.343 0.834 0.900 0.700 CB 1.598 11 residues pruned to eliminate duplicates Z: 12 16.203 1.876 0.168 0.896 1.000 0.818 CB 1.596 12 residues pruned to eliminate duplicates Z: 15 13.846 1.995 0.313 0.845 0.929 0.786 CB 1.131 15 residues pruned to eliminate duplicates Z: 6 4.691 1.685 0.135 0.477 0.800 0.600 O 1.404 6 residues pruned to eliminate duplicates Z: 11 7.763 1.793 0.467 0.388 1.000 0.600 CB 1.051 11 residues pruned to eliminate duplicates Z: 12 21.704 1.906 0.564 0.914 1.000 0.636 CB 1.552 11 residues pruned to eliminate duplicates Z: 17 29.350 2.058 0.968 0.908 1.000 0.500 CB 1.287 24 residues pruned to eliminate duplicates Z: 11 4.102 1.650 0.302 0.322 0.700 0.300 CB 1.050 Z: 14 18.721 1.877 1.186 0.863 0.923 0.538 CB 1.006 13 residues pruned to eliminate duplicates Z: 8 11.126 1.915 0.493 0.534 0.857 0.571 CA 1.660 Z: 9 9.674 2.009 0.228 0.745 0.875 0.750 CA 1.273 9 residues pruned to eliminate duplicates Z: 8 6.677 1.744 0.149 0.742 0.857 0.571 CB 1.183 Z: 11 15.449 2.106 0.325 0.829 1.000 0.800 CB 1.317 11 residues pruned to eliminate duplicates Z: 6 9.574 2.017 0.342 0.885 1.000 1.000 CB 1.142 Z: 9 3.819 1.986 0.420 0.576 0.500 0.375 CB 0.890 9 residues pruned to eliminate duplicates Z: 6 5.319 1.838 0.821 0.703 0.800 0.800 CB 0.738 6 residues pruned to eliminate duplicates Z: 12 13.995 1.878 0.027 0.876 1.000 0.818 N 1.591 12 residues pruned to eliminate duplicates Z: 19 21.893 1.923 0.375 0.901 1.000 0.778 CA 1.393 19 residues pruned to eliminate duplicates Z: 6 3.156 1.397 1.156 0.279 0.600 0.400 O 1.002 Z: 8 5.067 1.759 0.580 0.860 1.000 0.857 CB 0.507 8 residues pruned to eliminate duplicates Z: 7 10.917 2.014 0.436 0.832 1.000 0.667 CB 1.157 Z: 12 22.882 1.908 0.626 0.893 1.000 0.636 CA 1.596 12 residues pruned to eliminate duplicates 6 1.692 1.308 0.324 0.319 0.800 0.400 CB 0.667 ? Z: 18 30.136 2.007 0.676 0.901 1.000 0.882 CB 1.551 18 residues pruned to eliminate duplicates Z: 19 23.760 1.932 0.605 0.895 0.944 0.500 CB 1.371 19 residues pruned to eliminate duplicates Z: 6 6.818 1.823 0.350 0.640 1.000 1.000 CB 1.087 10 residues pruned to eliminate duplicates Z: 11 13.939 2.048 0.785 0.769 0.800 0.600 CB 1.188 11 residues pruned to eliminate duplicates Z: 8 13.499 1.997 0.640 0.828 0.857 0.571 N 1.368 8 residues pruned to eliminate duplicates Z: 20 28.057 1.904 0.608 0.906 1.000 0.632 CA 1.496 20 residues pruned to eliminate duplicates Z: 19 28.977 1.999 0.797 0.941 1.000 0.722 CB 1.320 19 residues pruned to eliminate duplicates Z: 10 7.266 1.826 0.142 0.792 0.778 0.778 CB 1.156 10 residues pruned to eliminate duplicates Z: 6 3.301 1.569 0.262 0.672 1.000 0.600 CB 0.637 Z: 10 13.441 1.833 0.681 0.814 0.889 0.778 CB 1.245 10 residues pruned to eliminate duplicates Z: 12 12.897 1.770 0.401 0.821 1.000 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 19 23.175 1.942 0.564 0.873 1.000 0.722 CA 1.311 19 residues pruned to eliminate duplicates Z: 7 4.618 1.449 0.513 0.754 0.667 0.500 CB 1.029 Z: 19 33.878 1.957 1.146 0.909 0.944 0.444 CB 1.429 19 residues pruned to eliminate duplicates Z: 20 23.830 1.862 0.672 0.861 1.000 0.895 CA 1.291 20 residues pruned to eliminate duplicates Z: 17 9.457 1.707 0.376 0.373 0.875 0.438 N 1.318 17 residues pruned to eliminate duplicates Z: 6 5.946 1.528 0.210 0.820 1.000 0.800 N 1.090 6 residues pruned to eliminate duplicates Z: 9 9.983 1.675 0.432 0.832 1.000 0.500 CA 1.105 9 residues pruned to eliminate duplicates Z: 27 10.329 1.777 0.214 0.371 0.808 0.423 CB 1.335 19 residues pruned to eliminate duplicates Z: 11 17.448 1.913 0.591 0.878 1.000 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 6 7.865 1.671 0.402 0.662 1.000 0.600 CB 1.292 6 residues pruned to eliminate duplicates Z: 13 18.101 1.947 0.444 0.905 1.000 0.917 CB 1.323 13 residues pruned to eliminate duplicates Z: 7 8.654 1.723 0.605 0.683 1.000 0.833 CB 1.080 Z: 10 9.150 2.071 0.599 0.685 0.667 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 7 11.561 2.104 0.419 0.816 1.000 0.833 CB 1.201 7 residues pruned to eliminate duplicates Z: 10 11.862 1.965 0.240 0.758 0.889 0.778 CB 1.451 10 residues pruned to eliminate duplicates Z: 11 18.984 1.923 0.631 0.831 0.900 0.500 CB 1.598 11 residues pruned to eliminate duplicates Z: 14 6.537 1.793 0.129 0.440 0.692 0.385 CB 1.376 14 residues pruned to eliminate duplicates Z: 15 10.310 1.862 0.369 0.377 0.857 0.429 CB 1.438 15 residues pruned to eliminate duplicates Z: 12 7.681 1.891 0.239 0.263 0.818 0.364 CB 1.583 12 residues pruned to eliminate duplicates Z: 15 21.735 2.068 0.850 0.861 0.929 0.643 CB 1.201 16 residues pruned to eliminate duplicates Z: 25 15.474 1.837 0.623 0.454 0.792 0.292 CB 1.404 25 residues pruned to eliminate duplicates Z: 8 6.881 1.496 0.569 0.773 0.857 0.286 CB 1.015 Z: 6 2.936 1.838 0.024 0.321 0.600 0.600 CA 1.416 Z: 16 11.936 1.819 0.523 0.418 0.933 0.733 CB 1.298 22 residues pruned to eliminate duplicates Z: 7 3.235 1.628 0.642 0.650 0.667 0.500 CB 0.644 Z: 11 3.339 1.471 0.200 0.263 0.800 0.500 CB 0.980 Z: 11 18.564 2.075 0.598 0.915 1.000 1.000 CA 1.251 11 residues pruned to eliminate duplicates Z: 7 10.636 1.918 0.649 0.892 1.000 0.667 CB 0.986 7 residues pruned to eliminate duplicates Z: 11 3.522 1.624 0.250 0.359 0.800 0.500 CB 0.798 Z: 15 13.240 1.718 0.384 0.512 0.929 0.500 CB 1.584 15 residues pruned to eliminate duplicates Z: 14 12.693 1.756 0.483 0.890 0.692 0.615 CB 1.404 14 residues pruned to eliminate duplicates Z: 12 17.494 1.920 0.572 0.822 1.000 0.636 CB 1.322 12 residues pruned to eliminate duplicates Z: 14 18.593 1.946 0.900 0.877 0.846 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 7 7.648 2.024 -0.160 0.598 1.000 0.500 CA 1.674 7 residues pruned to eliminate duplicates Z: 8 2.968 1.458 0.314 0.741 0.714 0.429 CB 0.661 Z: 11 4.786 1.710 0.739 0.304 0.700 0.300 CB 0.904 Z: 15 9.775 1.769 0.414 0.310 0.929 0.429 CB 1.388 12 residues pruned to eliminate duplicates Z: 7 10.682 1.999 0.309 0.866 1.000 1.000 CA 1.220 7 residues pruned to eliminate duplicates Z: 6 2.634 1.284 0.281 0.603 1.000 0.600 CB 0.649 Z: 19 22.300 1.886 0.772 0.857 0.944 0.722 CB 1.227 19 residues pruned to eliminate duplicates Z: 8 3.085 1.394 0.193 0.331 0.857 0.429 CB 0.985 Z: 19 8.902 1.799 0.128 0.392 0.833 0.444 CA 1.391 21 residues pruned to eliminate duplicates Z: 17 10.990 1.888 0.244 0.352 1.000 0.562 CB 1.374 17 residues pruned to eliminate duplicates Z: 11 3.856 1.487 0.578 0.415 0.700 0.300 CB 0.811 Z: 9 11.591 2.031 0.369 0.790 0.875 0.500 N 1.306 9 residues pruned to eliminate duplicates Z: 8 3.958 1.657 0.139 0.691 0.857 0.571 CB 0.776 Z: 7 12.831 1.877 0.524 0.802 1.000 0.833 N 1.407 8 residues pruned to eliminate duplicates Z: 11 3.702 1.545 0.283 0.299 0.700 0.300 CB 1.056 10 residues pruned to eliminate duplicates Z: 8 7.666 1.784 0.502 0.850 0.857 0.571 CB 0.935 8 residues pruned to eliminate duplicates Z: 9 11.289 1.736 0.516 0.865 1.000 0.750 CB 1.110 7 1.494 1.248 0.607 0.248 0.500 0.333 N 0.813 ? Z: 11 6.861 1.691 0.537 0.615 0.600 0.500 CB 1.248 11 residues pruned to eliminate duplicates Z: 18 19.702 1.864 0.538 0.897 0.941 0.824 CB 1.269 18 residues pruned to eliminate duplicates Z: 7 13.298 1.891 0.886 0.805 1.000 0.667 CB 1.167 7 residues pruned to eliminate duplicates Z: 13 19.635 1.969 0.715 0.873 0.917 0.667 CB 1.333 13 residues pruned to eliminate duplicates Z: 9 9.327 1.718 0.191 0.891 1.000 0.750 CB 1.159 9 residues pruned to eliminate duplicates Z: 12 2.979 1.517 -0.047 0.349 0.727 0.455 CB 1.006 Z: 6 2.152 1.334 0.169 0.450 0.800 0.600 CB 0.812 Z: 9 14.113 2.072 0.034 0.892 1.000 0.500 CB 1.672 9 residues pruned to eliminate duplicates Z: 11 8.386 1.754 0.240 0.466 0.900 0.700 CA 1.402 11 residues pruned to eliminate duplicates Z: 15 14.100 1.916 0.446 0.802 0.786 0.500 CB 1.329 15 residues pruned to eliminate duplicates Z: 14 13.869 1.853 0.676 0.583 0.923 0.692 CB 1.239 15 residues pruned to eliminate duplicates Z: 9 17.008 1.765 0.824 0.850 1.000 0.625 CA 1.384 10 residues pruned to eliminate duplicates Z: 14 19.374 1.854 0.776 0.909 0.923 0.923 CB 1.254 14 residues pruned to eliminate duplicates Z: 8 6.692 1.619 0.108 0.820 1.000 0.571 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 16.857 1.845 0.801 0.861 0.875 0.875 CA 1.506 9 residues pruned to eliminate duplicates Z: 7 3.014 1.414 0.464 0.246 0.833 0.500 CB 0.956 Z: 12 18.134 1.733 0.802 0.789 1.000 0.545 CB 1.359 12 residues pruned to eliminate duplicates Z: 19 29.899 1.959 1.087 0.936 0.889 0.278 CB 1.350 19 residues pruned to eliminate duplicates Z: 11 10.880 1.745 0.551 0.801 0.800 0.600 CB 1.221 12 residues pruned to eliminate duplicates Z: 6 5.461 1.726 0.216 0.560 0.800 0.800 O 1.371 Z: 8 3.383 1.764 0.268 0.214 0.714 0.429 CA 1.120 10 residues pruned to eliminate duplicates Z: 11 11.764 1.833 0.200 0.917 1.000 1.000 CB 1.193 7 residues pruned to eliminate duplicates Z: 14 20.608 2.034 0.743 0.836 1.000 0.846 CB 1.207 14 residues pruned to eliminate duplicates Z: 7 3.657 1.513 0.342 0.520 0.833 0.333 CB 0.865 Z: 8 6.524 1.591 0.407 0.637 0.714 0.714 CA 1.357 Z: 6 5.011 1.679 0.189 0.584 0.800 0.800 N 1.294 Z: 8 2.776 1.447 0.579 0.276 0.714 0.429 CB 0.829 Z: 16 8.101 1.712 0.084 0.442 0.800 0.467 N 1.496 16 residues pruned to eliminate duplicates Z: 15 5.768 1.635 0.131 0.416 0.857 0.571 CB 1.061 15 residues pruned to eliminate duplicates Z: 14 21.014 1.876 1.270 0.850 0.846 0.692 CB 1.199 14 residues pruned to eliminate duplicates Z: 16 26.091 1.936 1.010 0.859 0.867 0.533 CA 1.470 16 residues pruned to eliminate duplicates Z: 14 19.771 2.042 0.476 0.887 1.000 1.000 CB 1.312 14 residues pruned to eliminate duplicates Z: 7 8.480 1.840 0.414 0.729 1.000 0.667 CA 1.082 7 residues pruned to eliminate duplicates Z: 6 2.865 1.471 0.251 0.600 0.800 0.600 N 0.791 Z: 10 12.858 1.855 0.333 0.870 1.000 1.000 N 1.266 9 residues pruned to eliminate duplicates Z: 9 6.123 1.884 0.225 0.280 1.000 0.500 CA 1.202 Z: 8 9.588 1.796 0.627 0.705 1.000 0.429 CA 1.029 8 residues pruned to eliminate duplicates Z: 6 4.165 1.769 0.121 0.686 0.800 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 8 3.054 1.347 0.320 0.323 0.857 0.429 N 0.920 Z: 6 5.217 1.900 1.126 0.677 0.800 0.600 CB 0.613 6 residues pruned to eliminate duplicates Z: 9 2.281 1.622 0.229 0.403 0.875 0.625 CB 0.512 9 residues pruned to eliminate duplicates Z: 8 2.647 1.584 0.641 0.373 0.714 0.571 CB 0.617 6 1.993 1.335 -0.229 0.414 1.000 0.800 N 0.947 ? Z: 11 12.972 2.000 0.490 0.512 1.000 0.800 CB 1.360 11 residues pruned to eliminate duplicates Z: 9 7.214 1.687 0.211 0.795 0.875 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 24 7.640 1.652 0.199 0.433 0.652 0.217 CB 1.322 24 residues pruned to eliminate duplicates Z: 6 7.443 1.401 0.667 0.786 1.000 0.800 C 1.109 6 residues pruned to eliminate duplicates Z: 9 3.596 1.502 0.947 0.238 0.625 0.250 CB 0.943 6 1.825 1.604 0.406 0.296 0.400 0.400 CB 1.137 ? Z: 7 2.832 1.405 0.665 0.386 0.833 0.500 CB 0.670 Z: 8 6.514 1.632 0.345 0.778 0.857 0.571 CB 1.024 7 residues pruned to eliminate duplicates Z: 13 4.328 1.552 0.687 0.242 0.500 0.333 CB 1.286 Z: 9 3.723 1.456 0.384 0.406 0.750 0.750 CB 0.961 9 residues pruned to eliminate duplicates Z: 12 15.774 1.789 0.560 0.781 1.000 0.545 CB 1.330 12 residues pruned to eliminate duplicates Z: 19 27.872 1.971 0.899 0.886 0.889 0.500 CB 1.424 19 residues pruned to eliminate duplicates Z: 6 4.130 1.570 0.400 0.477 0.800 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 7 6.420 1.793 0.157 0.827 0.833 0.500 CB 1.143 7 residues pruned to eliminate duplicates Z: 6 5.588 1.491 0.693 0.792 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates 8 1.608 1.398 -0.070 0.503 0.714 0.286 CB 0.652 ? Z: 6 4.442 1.783 0.145 0.496 0.800 0.800 CB 1.222 5 residues pruned to eliminate duplicates Z: 6 2.767 1.259 0.170 0.565 1.000 0.400 CB 0.788 Z: 15 6.362 1.681 0.271 0.355 0.857 0.500 CB 1.087 15 residues pruned to eliminate duplicates Z: 7 10.882 1.921 0.855 0.892 1.000 1.000 CA 0.895 7 residues pruned to eliminate duplicates Z: 11 6.020 1.763 0.395 0.271 0.700 0.400 CB 1.434 12 residues pruned to eliminate duplicates Z: 7 3.536 1.495 0.223 0.554 0.833 0.500 CB 0.899 Z: 9 3.340 1.504 0.197 0.549 0.750 0.625 CB 0.834 9 residues pruned to eliminate duplicates Z: 13 22.753 2.004 1.066 0.879 0.833 0.667 CB 1.380 13 residues pruned to eliminate duplicates Z: 8 2.500 1.587 0.401 0.337 0.857 0.571 CB 0.592 8 residues pruned to eliminate duplicates Z: 8 14.727 1.877 0.653 0.874 1.000 0.857 CB 1.306 9 residues pruned to eliminate duplicates Z: 7 4.736 1.465 0.546 0.439 0.833 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 8 2.788 1.707 0.795 0.200 0.571 0.429 N 0.860 6 1.923 1.222 0.314 0.293 0.800 0.400 N 0.845 ? Z: 6 15.405 1.931 0.854 0.815 1.000 0.800 CA 1.463 6 residues pruned to eliminate duplicates Z: 6 3.364 1.531 0.093 0.714 0.600 0.400 CA 1.235 Z: 8 13.149 1.968 0.694 0.701 1.000 0.286 CB 1.242 8 residues pruned to eliminate duplicates Z: 16 12.345 1.928 0.351 0.437 0.933 0.533 CB 1.399 15 residues pruned to eliminate duplicates Z: 11 8.271 2.005 0.220 0.791 0.900 0.800 CB 0.920 11 residues pruned to eliminate duplicates 7 1.686 1.592 -0.047 0.318 0.833 0.167 CB 0.666 ? Z: 12 11.523 1.729 0.236 0.672 0.909 0.818 CA 1.527 12 residues pruned to eliminate duplicates Z: 17 34.246 2.089 0.825 0.913 1.000 0.625 CB 1.589 17 residues pruned to eliminate duplicates Z: 6 5.009 1.388 0.340 0.750 1.000 0.600 N 0.963 Z: 9 2.933 1.475 0.652 0.212 0.500 0.375 CB 1.196 Z: 7 7.714 1.551 0.438 0.625 1.000 0.333 CA 1.255 Z: 10 8.082 1.670 0.027 0.852 1.000 1.000 CB 1.161 10 residues pruned to eliminate duplicates Z: 20 12.226 1.714 0.457 0.436 0.895 0.579 CB 1.342 16 residues pruned to eliminate duplicates Z: 9 3.117 1.508 0.336 0.249 0.750 0.375 CB 0.974 Z: 6 5.480 1.619 0.720 0.437 1.000 0.600 CB 0.939 Z: 7 2.784 1.317 1.019 0.294 0.833 0.333 CB 0.646 7 1.846 1.383 0.229 0.279 0.667 0.333 N 0.855 ? Z: 6 6.389 1.736 0.261 0.597 0.800 0.600 CB 1.487 10 residues pruned to eliminate duplicates Z: 6 3.876 1.638 0.933 0.295 0.600 0.200 CB 1.149 Z: 15 10.565 1.750 0.499 0.438 0.857 0.429 CB 1.338 16 residues pruned to eliminate duplicates Z: 19 32.202 1.980 1.123 0.879 0.944 0.611 CB 1.387 19 residues pruned to eliminate duplicates Z: 15 4.252 1.686 0.523 0.257 0.786 0.500 CB 0.744 15 residues pruned to eliminate duplicates Z: 9 3.441 1.588 0.224 0.320 0.750 0.500 C 1.018 Z: 6 4.022 1.517 0.387 0.281 1.000 0.200 CB 1.095 6 residues pruned to eliminate duplicates Z: 7 5.393 1.955 -0.162 0.480 1.000 0.333 CB 1.371 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 14.928 1.814 0.271 0.796 0.917 0.500 N 1.573 13 residues pruned to eliminate duplicates Z: 11 14.840 2.022 0.230 0.778 0.900 0.600 CB 1.641 11 residues pruned to eliminate duplicates Z: 8 8.058 1.836 0.184 0.702 0.714 0.286 N 1.631 8 residues pruned to eliminate duplicates Z: 9 12.961 1.928 0.302 0.717 1.000 0.625 CB 1.499 9 residues pruned to eliminate duplicates Z: 10 11.141 2.038 0.215 0.666 0.778 0.556 CB 1.655 10 residues pruned to eliminate duplicates Z: 11 15.329 1.897 0.460 0.750 1.000 0.700 CA 1.400 11 residues pruned to eliminate duplicates Z: 12 12.466 1.872 0.363 0.652 0.818 0.545 CA 1.562 12 residues pruned to eliminate duplicates Z: 11 14.247 2.014 0.158 0.775 0.900 0.700 N 1.684 11 residues pruned to eliminate duplicates Z: 11 12.550 1.920 0.266 0.734 1.000 0.600 CB 1.324 11 residues pruned to eliminate duplicates Z: 12 13.273 1.888 0.195 0.726 1.000 0.636 CB 1.447 12 residues pruned to eliminate duplicates Z: 11 21.029 2.036 0.468 0.803 1.000 0.200 CA 1.708 11 residues pruned to eliminate duplicates Z: 10 4.998 1.569 0.193 0.406 0.889 0.556 CA 1.106 9 residues pruned to eliminate duplicates Z: 7 6.262 1.867 0.965 0.420 0.833 0.500 CB 0.909 7 residues pruned to eliminate duplicates Z: 9 3.733 1.770 0.366 0.319 1.000 0.375 CB 0.666 10 residues pruned to eliminate duplicates Z: 6 2.106 1.730 0.313 0.268 0.800 0.600 CB 0.674 6 residues pruned to eliminate duplicates Z: 14 5.114 1.610 0.530 0.256 0.923 0.231 CB 0.825 13 residues pruned to eliminate duplicates Z: 7 11.558 2.166 0.241 0.815 0.833 0.500 N 1.601 7 residues pruned to eliminate duplicates Z: 8 12.949 1.914 0.748 0.774 0.857 0.571 N 1.339 8 residues pruned to eliminate duplicates Z: 19 27.032 1.987 0.686 0.853 1.000 0.833 CB 1.406 19 residues pruned to eliminate duplicates Z: 18 23.465 2.036 0.569 0.863 0.941 0.824 CB 1.389 18 residues pruned to eliminate duplicates Z: 19 27.173 2.008 0.664 0.831 1.000 0.556 CB 1.440 19 residues pruned to eliminate duplicates Z: 19 26.770 1.963 0.806 0.829 1.000 0.611 CB 1.339 19 residues pruned to eliminate duplicates Z: 16 21.798 2.015 0.954 0.800 0.933 0.467 CB 1.178 16 residues pruned to eliminate duplicates Z: 13 29.710 2.068 1.178 0.888 1.000 0.750 CB 1.372 13 residues pruned to eliminate duplicates Z: 21 26.431 1.927 0.881 0.775 0.950 0.700 CB 1.347 21 residues pruned to eliminate duplicates Z: 13 21.198 1.937 1.075 0.678 0.917 0.583 CB 1.410 13 residues pruned to eliminate duplicates Z: 16 19.659 1.949 1.044 0.671 0.800 0.400 CB 1.361 16 residues pruned to eliminate duplicates Z: 13 20.230 1.926 1.123 0.696 0.917 0.333 CB 1.303 13 residues pruned to eliminate duplicates Z: 18 33.551 2.109 0.950 0.818 0.941 0.471 CB 1.595 18 residues pruned to eliminate duplicates Z: 13 21.415 2.003 1.132 0.859 0.833 0.583 CB 1.278 13 residues pruned to eliminate duplicates Z: 16 21.603 2.027 1.045 0.793 0.867 0.533 CB 1.200 16 residues pruned to eliminate duplicates Z: 18 34.256 2.041 1.200 0.840 1.000 0.765 CA 1.381 19 residues pruned to eliminate duplicates Z: 14 25.059 2.048 0.978 0.904 0.923 0.692 CB 1.324 14 residues pruned to eliminate duplicates Z: 7 3.626 1.548 0.404 0.381 0.833 0.500 CB 0.928 7 residues pruned to eliminate duplicates Z: 15 10.724 1.860 0.172 0.425 0.929 0.500 CB 1.530 15 residues pruned to eliminate duplicates Z: 16 11.631 1.842 0.371 0.390 0.867 0.400 CB 1.541 16 residues pruned to eliminate duplicates Z: 21 12.679 1.765 0.418 0.407 0.850 0.400 CB 1.469 24 residues pruned to eliminate duplicates Z: 6 6.200 1.443 0.878 0.465 1.000 0.600 CA 1.061 6 residues pruned to eliminate duplicates Z: 25 10.880 1.784 0.512 0.285 0.750 0.333 CB 1.398 42 residues pruned to eliminate duplicates Z: 15 9.760 1.841 0.269 0.339 0.929 0.429 CB 1.434 Z: 6 3.429 1.347 0.821 0.384 0.800 0.600 N 0.883 6 residues pruned to eliminate duplicates Z: 7 6.654 1.802 0.257 0.371 1.000 0.833 CA 1.377 6 residues pruned to eliminate duplicates Z: 6 6.871 1.825 0.339 0.454 1.000 0.600 CA 1.319 8 residues pruned to eliminate duplicates Z: 6 7.053 1.741 0.531 0.454 1.000 0.600 CA 1.241 4 residues pruned to eliminate duplicates Z: 10 16.144 1.828 0.849 0.872 1.000 0.667 CB 1.160 10 residues pruned to eliminate duplicates Z: 7 9.388 1.848 0.744 0.864 0.833 0.333 CB 1.046 6 residues pruned to eliminate duplicates Z: 7 11.450 1.706 0.818 0.716 1.000 0.333 CB 1.239 7 residues pruned to eliminate duplicates Z: 12 9.694 1.652 0.827 0.485 0.818 0.636 N 1.201 12 residues pruned to eliminate duplicates Z: 10 9.815 1.735 0.714 0.617 0.889 0.444 CB 1.108 10 residues pruned to eliminate duplicates Z: 8 11.034 1.958 0.658 0.860 0.714 0.571 CA 1.323 8 residues pruned to eliminate duplicates Z: 15 10.888 1.539 0.736 0.584 0.929 0.643 N 1.082 15 residues pruned to eliminate duplicates Z: 12 14.232 1.760 0.798 0.751 0.818 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 11 7.559 1.651 0.678 0.514 0.700 0.600 N 1.215 11 residues pruned to eliminate duplicates Z: 6 5.917 1.925 0.478 0.853 1.000 0.600 CB 0.687 Z: 6 8.038 1.993 0.272 0.887 1.000 1.000 CA 1.022 6 residues pruned to eliminate duplicates Z: 11 8.420 1.769 0.527 0.737 0.900 0.700 CB 0.886 12 residues pruned to eliminate duplicates Z: 10 12.393 1.850 0.495 0.870 1.000 0.667 CB 1.090 11 residues pruned to eliminate duplicates Z: 10 12.717 1.857 0.535 0.843 1.000 0.556 CB 1.108 10 residues pruned to eliminate duplicates Z: 10 10.621 1.876 0.382 0.846 1.000 0.889 CB 1.014 10 residues pruned to eliminate duplicates Z: 9 11.276 1.919 0.767 0.820 0.875 0.500 CB 1.018 9 residues pruned to eliminate duplicates Z: 10 3.751 1.773 0.426 0.361 0.556 0.222 CB 1.034 8 residues pruned to eliminate duplicates Z: 7 6.400 1.792 0.611 0.756 0.667 0.500 CB 1.081 7 residues pruned to eliminate duplicates Z: 19 19.633 1.912 0.731 0.693 0.889 0.389 CB 1.319 17 residues pruned to eliminate duplicates Z: 14 22.166 1.997 0.834 0.819 0.923 0.615 CB 1.379 14 residues pruned to eliminate duplicates Z: 14 20.878 2.012 1.005 0.790 0.846 0.538 CB 1.315 14 residues pruned to eliminate duplicates Z: 15 20.532 2.048 0.810 0.828 0.857 0.429 CB 1.300 19 residues pruned to eliminate duplicates Z: 15 21.343 2.093 0.784 0.849 0.929 0.571 CB 1.219 15 residues pruned to eliminate duplicates Z: 16 17.957 1.995 0.730 0.750 0.867 0.533 CB 1.240 15 residues pruned to eliminate duplicates Z: 15 19.132 1.970 0.811 0.743 0.857 0.571 CB 1.345 17 residues pruned to eliminate duplicates Z: 16 22.698 1.996 0.925 0.857 0.933 0.733 CB 1.204 15 residues pruned to eliminate duplicates Z: 14 18.476 1.956 1.117 0.846 0.846 0.615 CB 1.087 14 residues pruned to eliminate duplicates Z: 22 17.083 1.869 0.807 0.631 0.810 0.286 CB 1.206 22 residues pruned to eliminate duplicates Z: 8 7.704 1.910 0.402 0.703 0.857 0.429 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 10.376 1.763 0.652 0.803 0.875 0.750 CB 1.105 9 residues pruned to eliminate duplicates Z: 13 14.560 1.669 0.752 0.805 1.000 0.667 CB 1.101 12 residues pruned to eliminate duplicates Z: 10 13.255 1.687 0.868 0.817 1.000 0.333 CA 1.065 9 residues pruned to eliminate duplicates Z: 10 11.144 1.944 0.697 0.821 0.889 0.556 CA 0.959 10 residues pruned to eliminate duplicates Z: 10 10.241 1.908 0.825 0.736 0.667 0.556 CA 1.189 10 residues pruned to eliminate duplicates Z: 7 4.264 1.811 0.339 0.751 0.833 0.667 CB 0.689 7 residues pruned to eliminate duplicates Z: 12 8.774 1.809 0.450 0.789 0.727 0.727 CB 1.076 12 residues pruned to eliminate duplicates Z: 8 4.732 1.482 0.353 0.448 0.857 0.571 N 1.097 Z: 12 18.911 1.931 0.346 0.882 1.000 0.909 CA 1.588 12 residues pruned to eliminate duplicates Z: 14 16.763 1.798 0.625 0.723 0.923 0.692 CB 1.410 14 residues pruned to eliminate duplicates Z: 14 12.041 1.818 0.426 0.660 0.846 0.692 CB 1.313 14 residues pruned to eliminate duplicates Z: 15 18.171 1.758 0.604 0.721 1.000 0.786 CB 1.411 13 residues pruned to eliminate duplicates Z: 11 21.993 1.968 0.490 0.896 1.000 0.900 CB 1.698 11 residues pruned to eliminate duplicates Z: 12 20.438 1.855 0.602 0.759 1.000 0.818 CA 1.647 12 residues pruned to eliminate duplicates Z: 12 20.994 1.924 0.660 0.792 1.000 0.909 CB 1.534 14 residues pruned to eliminate duplicates Z: 11 24.122 1.995 0.580 0.894 1.000 0.800 CB 1.736 11 residues pruned to eliminate duplicates Z: 12 16.252 1.849 0.546 0.884 0.909 0.636 CB 1.362 12 residues pruned to eliminate duplicates Z: 18 16.010 1.666 0.536 0.611 1.000 0.706 CB 1.366 18 residues pruned to eliminate duplicates Z: 19 28.915 1.934 0.751 0.844 1.000 0.667 CA 1.497 20 residues pruned to eliminate duplicates Z: 17 26.584 1.992 0.550 0.909 1.000 0.938 CA 1.528 17 residues pruned to eliminate duplicates Z: 15 24.583 1.952 1.000 0.705 0.929 0.571 CA 1.504 15 residues pruned to eliminate duplicates Z: 19 25.603 1.981 0.641 0.870 0.889 0.667 CA 1.524 19 residues pruned to eliminate duplicates Z: 20 32.730 1.894 0.843 0.915 1.000 0.737 CA 1.520 20 residues pruned to eliminate duplicates Z: 15 24.475 1.978 0.792 0.809 1.000 0.571 CB 1.410 15 residues pruned to eliminate duplicates Z: 15 20.506 1.984 0.744 0.697 0.929 0.429 CA 1.424 15 residues pruned to eliminate duplicates Z: 16 19.168 1.932 0.686 0.707 0.867 0.400 CA 1.453 16 residues pruned to eliminate duplicates Z: 18 28.586 2.034 0.606 0.864 1.000 0.647 CA 1.557 18 residues pruned to eliminate duplicates Z: 18 32.217 2.046 0.794 0.874 1.000 0.529 CA 1.549 18 residues pruned to eliminate duplicates Z: 19 28.106 1.992 0.650 0.881 0.944 0.611 CB 1.545 19 residues pruned to eliminate duplicates Z: 18 31.058 2.016 0.708 0.906 1.000 0.647 CA 1.555 18 residues pruned to eliminate duplicates Z: 19 28.137 1.980 0.640 0.905 0.944 0.556 CB 1.539 18 residues pruned to eliminate duplicates Z: 19 28.802 1.964 0.643 0.910 1.000 0.667 CB 1.492 19 residues pruned to eliminate duplicates Z: 6 12.224 1.795 0.546 0.832 1.000 1.000 CB 1.479 6 residues pruned to eliminate duplicates Z: 19 26.730 1.964 0.716 0.833 0.889 0.556 CB 1.577 19 residues pruned to eliminate duplicates Z: 19 12.657 1.732 0.753 0.575 0.667 0.444 CB 1.370 19 residues pruned to eliminate duplicates Z: 7 4.958 1.782 0.306 0.549 0.667 0.333 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 8.635 1.659 0.545 0.892 1.000 0.625 CB 0.856 9 residues pruned to eliminate duplicates Z: 7 8.551 1.808 0.340 0.831 0.833 0.500 CB 1.299 7 residues pruned to eliminate duplicates Z: 9 7.907 1.675 0.396 0.780 1.000 0.375 CB 0.933 9 residues pruned to eliminate duplicates Z: 9 9.351 1.741 0.435 0.872 0.875 0.875 CB 1.102 9 residues pruned to eliminate duplicates Z: 10 8.242 1.647 0.642 0.776 0.778 0.556 CB 1.023 10 residues pruned to eliminate duplicates Z: 10 8.999 1.674 0.524 0.771 0.778 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 11 10.476 1.836 0.658 0.596 0.700 0.700 N 1.419 11 residues pruned to eliminate duplicates Z: 18 13.609 1.917 0.413 0.514 0.824 0.412 CB 1.459 17 residues pruned to eliminate duplicates Z: 10 12.519 1.881 0.431 0.787 0.889 0.667 N 1.355 10 residues pruned to eliminate duplicates Z: 15 10.661 1.863 0.421 0.477 0.857 0.571 CB 1.286 15 residues pruned to eliminate duplicates Z: 12 9.815 1.881 0.398 0.565 0.818 0.636 CB 1.291 12 residues pruned to eliminate duplicates Z: 8 12.256 2.186 0.367 0.761 0.857 0.429 N 1.434 8 residues pruned to eliminate duplicates Z: 15 10.675 1.662 0.401 0.559 0.929 0.643 CB 1.246 12 residues pruned to eliminate duplicates Z: 10 14.087 1.994 0.368 0.715 1.000 1.000 CA 1.416 10 residues pruned to eliminate duplicates Z: 23 14.103 1.823 0.258 0.569 0.955 0.636 CB 1.285 19 residues pruned to eliminate duplicates Z: 8 3.772 1.373 1.149 0.286 0.571 0.429 N 1.077 Z: 9 6.884 1.853 0.992 0.593 0.625 0.500 CB 0.965 9 residues pruned to eliminate duplicates Z: 27 17.722 1.925 0.553 0.555 0.846 0.500 CA 1.302 26 residues pruned to eliminate duplicates Z: 9 9.953 1.916 0.368 0.644 0.875 0.625 CB 1.341 9 residues pruned to eliminate duplicates Z: 14 8.313 1.924 0.245 0.468 0.846 0.462 CB 1.176 16 residues pruned to eliminate duplicates Z: 9 9.627 1.851 0.306 0.791 1.000 0.750 CB 1.091 9 residues pruned to eliminate duplicates Z: 8 12.381 1.893 0.553 0.813 0.857 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 13 9.324 1.876 0.542 0.489 0.750 0.250 CB 1.255 12 residues pruned to eliminate duplicates Z: 11 13.681 1.854 0.560 0.794 1.000 0.600 CB 1.156 9 residues pruned to eliminate duplicates Z: 7 3.085 1.469 0.103 0.528 0.833 0.500 CB 0.908 5 residues pruned to eliminate duplicates Z: 9 2.847 1.510 0.429 0.563 0.500 0.250 CB 0.878 9 residues pruned to eliminate duplicates Z: 24 6.283 1.770 0.186 0.202 0.739 0.304 CB 1.203 24 residues pruned to eliminate duplicates Z: 10 3.869 1.669 0.283 0.155 0.778 0.333 CB 1.181 11 residues pruned to eliminate duplicates Z: 7 4.336 1.677 0.528 0.452 0.833 0.500 CA 0.871 7 residues pruned to eliminate duplicates Z: 11 7.052 1.925 0.316 0.352 0.800 0.400 CB 1.291 11 residues pruned to eliminate duplicates Z: 12 9.504 1.915 0.439 0.324 0.818 0.545 N 1.543 12 residues pruned to eliminate duplicates Z: 15 13.008 1.986 0.541 0.325 0.857 0.429 CA 1.607 15 residues pruned to eliminate duplicates Z: 11 8.009 1.940 0.409 0.359 0.700 0.300 CA 1.540 11 residues pruned to eliminate duplicates Z: 7 4.644 1.658 0.381 0.389 0.833 0.500 CB 1.118 7 residues pruned to eliminate duplicates Z: 14 4.848 1.679 0.378 0.305 0.769 0.615 CB 0.939 23 residues pruned to eliminate duplicates Z: 8 6.752 1.438 0.438 0.700 1.000 0.429 CB 1.028 8 residues pruned to eliminate duplicates Z: 8 7.055 1.452 0.359 0.749 1.000 0.714 N 1.083 8 residues pruned to eliminate duplicates Z: 10 5.622 1.366 0.460 0.485 0.889 0.333 CB 1.073 8 residues pruned to eliminate duplicates Z: 6 4.653 1.457 0.289 0.642 1.000 0.400 N 0.971 6 residues pruned to eliminate duplicates Z: 12 8.708 1.998 0.009 0.650 0.909 0.455 CB 1.246 12 residues pruned to eliminate duplicates Z: 10 11.423 2.124 0.536 0.700 0.778 0.556 CB 1.250 10 residues pruned to eliminate duplicates Z: 15 20.011 2.020 0.549 0.776 0.857 0.857 CB 1.563 15 residues pruned to eliminate duplicates Z: 11 13.654 2.000 0.638 0.772 0.800 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 14 13.018 2.040 0.422 0.717 0.846 0.462 CB 1.208 14 residues pruned to eliminate duplicates Z: 17 27.518 2.090 0.606 0.929 1.000 0.875 CB 1.434 17 residues pruned to eliminate duplicates Z: 18 24.665 2.010 0.578 0.879 1.000 0.882 CB 1.367 18 residues pruned to eliminate duplicates Z: 18 28.397 2.062 0.713 0.871 1.000 0.882 CB 1.422 18 residues pruned to eliminate duplicates Z: 19 28.236 1.994 0.967 0.821 1.000 0.889 CB 1.284 20 residues pruned to eliminate duplicates Z: 19 27.300 1.993 0.705 0.912 1.000 0.722 CB 1.342 19 residues pruned to eliminate duplicates Z: 17 18.575 1.938 0.811 0.744 0.938 0.500 CB 1.134 17 residues pruned to eliminate duplicates Z: 19 24.456 2.028 0.784 0.825 0.944 0.667 CB 1.274 19 residues pruned to eliminate duplicates Z: 19 25.290 2.043 0.677 0.797 0.944 0.722 CB 1.420 19 residues pruned to eliminate duplicates Z: 20 22.671 1.977 0.772 0.767 1.000 0.737 CB 1.172 20 residues pruned to eliminate duplicates Z: 10 8.311 1.818 0.765 0.262 0.889 0.333 N 1.274 9 residues pruned to eliminate duplicates Z: 7 12.310 1.836 0.438 0.781 1.000 0.833 N 1.486 7 residues pruned to eliminate duplicates Z: 6 10.487 1.841 0.388 0.742 1.000 0.600 N 1.479 6 residues pruned to eliminate duplicates Z: 6 9.817 1.679 0.577 0.742 1.000 0.600 N 1.335 6 residues pruned to eliminate duplicates Z: 7 7.263 1.945 0.369 0.431 1.000 0.167 CB 1.196 7 residues pruned to eliminate duplicates Z: 13 17.854 2.049 0.424 0.795 1.000 0.833 CB 1.364 13 residues pruned to eliminate duplicates Z: 13 8.438 2.032 0.007 0.464 0.917 0.667 CB 1.347 13 residues pruned to eliminate duplicates Z: 14 12.988 1.835 0.408 0.856 0.923 0.615 CB 1.113 14 residues pruned to eliminate duplicates Z: 17 17.147 2.083 0.242 0.689 0.938 0.750 CA 1.487 17 residues pruned to eliminate duplicates Z: 12 10.845 1.978 0.377 0.669 0.909 0.545 CA 1.130 12 residues pruned to eliminate duplicates Z: 11 15.683 2.156 0.436 0.753 1.000 0.800 CA 1.279 11 residues pruned to eliminate duplicates Z: 18 15.526 1.984 0.658 0.515 0.882 0.588 CB 1.279 18 residues pruned to eliminate duplicates Z: 13 13.738 1.988 0.820 0.680 0.833 0.500 CA 1.115 13 residues pruned to eliminate duplicates Z: 11 17.655 2.098 0.743 0.747 1.000 0.800 CA 1.224 11 residues pruned to eliminate duplicates Z: 12 16.624 2.056 0.727 0.808 0.909 0.636 CA 1.188 12 residues pruned to eliminate duplicates Z: 12 20.041 2.041 0.994 0.741 1.000 0.727 CB 1.196 12 residues pruned to eliminate duplicates Z: 13 15.314 1.919 0.745 0.705 0.917 0.583 CA 1.195 13 residues pruned to eliminate duplicates Z: 17 12.306 1.875 0.383 0.339 1.000 0.562 CB 1.413 16 residues pruned to eliminate duplicates Z: 6 4.924 1.383 0.664 0.374 1.000 0.800 N 1.095 6 residues pruned to eliminate duplicates Z: 19 10.921 1.883 0.378 0.364 0.889 0.500 CB 1.292 19 residues pruned to eliminate duplicates Z: 15 12.924 1.984 0.357 0.436 1.000 0.643 CB 1.371 15 residues pruned to eliminate duplicates Z: 21 10.145 1.729 0.321 0.337 0.950 0.650 CB 1.248 21 residues pruned to eliminate duplicates Z: 16 12.401 1.908 0.329 0.454 0.933 0.600 CB 1.417 16 residues pruned to eliminate duplicates Z: 15 11.428 1.959 0.219 0.466 1.000 0.714 CB 1.325 15 residues pruned to eliminate duplicates Z: 18 9.522 1.830 0.208 0.334 0.941 0.529 CB 1.331 18 residues pruned to eliminate duplicates Z: 16 13.307 1.802 0.462 0.387 1.000 0.667 CB 1.471 16 residues pruned to eliminate duplicates Z: 15 15.258 1.928 0.414 0.482 1.000 0.643 CB 1.524 15 residues pruned to eliminate duplicates Z: 19 11.985 1.796 0.445 0.389 0.944 0.556 CB 1.296 19 residues pruned to eliminate duplicates Z: 16 14.965 1.920 0.498 0.435 1.000 0.467 CB 1.436 17 residues pruned to eliminate duplicates 286 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 12 E: 10 F: 18 G: 15 H: 7 I: 11 J: 10 K: 15 L: 14 M: 12 N: 20 O: 9 P: 24 Q: 24 R: 8 S: 19 T: 18 U: 20 CC for partial structure against native data = 23.49 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.443, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.567, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3214 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 622 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 8.211 1.780 0.481 0.349 0.833 0.250 CB 1.271 B: 18 15.155 2.105 0.333 0.604 0.824 0.647 CB 1.440 13 residues pruned to eliminate duplicates C: 11 16.966 1.956 0.287 0.849 1.000 0.900 CA 1.580 D: 10 21.637 2.121 0.401 0.830 1.000 0.667 N 1.825 11 residues pruned to eliminate duplicates E: 10 17.809 2.023 0.602 0.759 0.889 0.778 CB 1.638 10 residues pruned to eliminate duplicates F: 17 17.329 1.926 0.144 0.945 1.000 0.875 CB 1.361 G: 11 15.485 1.908 0.346 0.847 1.000 0.800 N 1.415 11 residues pruned to eliminate duplicates H: 6 6.895 2.186 -0.052 0.835 1.000 0.800 CB 1.114 6 residues pruned to eliminate duplicates I: 18 22.757 2.083 0.371 0.896 0.941 0.824 CB 1.471 15 residues pruned to eliminate duplicates J: 13 9.832 1.909 0.294 0.294 1.000 0.583 O 1.447 K: 13 9.115 1.931 -0.119 0.849 1.000 0.833 CB 1.147 13 residues pruned to eliminate duplicates L: 7 8.784 1.782 0.316 0.613 1.000 0.667 CA 1.374 7 residues pruned to eliminate duplicates M: 8 10.440 2.057 0.281 0.649 0.857 0.429 N 1.521 N: 7 12.782 1.830 0.766 0.826 1.000 0.500 CB 1.218 O: 20 21.007 1.816 0.474 0.871 1.000 0.789 CA 1.314 P: 14 21.630 2.131 0.738 0.836 0.846 0.615 CB 1.432 Q: 15 18.868 1.953 0.954 0.850 0.786 0.357 N 1.246 13 residues pruned to eliminate duplicates R: 8 10.279 1.793 0.842 0.765 0.857 0.571 CB 1.085 6 residues pruned to eliminate duplicates S: 16 24.542 2.070 0.779 0.875 1.000 0.667 CB 1.252 16 residues pruned to eliminate duplicates T: 10 11.762 1.885 0.709 0.787 0.778 0.667 CB 1.215 U: 21 7.534 1.728 0.163 0.237 0.950 0.450 CB 1.198 21 residues pruned to eliminate duplicates V: 8 15.571 2.081 0.454 0.768 1.000 0.571 N 1.534 8 residues pruned to eliminate duplicates W: 20 20.170 1.977 0.242 0.898 1.000 0.842 CB 1.348 20 residues pruned to eliminate duplicates X: 16 17.733 2.035 0.130 0.886 1.000 0.800 CB 1.437 16 residues pruned to eliminate duplicates Y: 6 4.146 1.646 0.077 0.456 1.000 0.600 CB 1.094 Z: 15 16.860 1.890 0.487 0.855 1.000 0.786 CB 1.183 15 residues pruned to eliminate duplicates Z: 13 5.290 1.729 0.677 0.313 0.667 0.500 CB 0.972 Z: 11 15.710 1.973 0.174 0.879 1.000 1.000 CB 1.555 11 residues pruned to eliminate duplicates Z: 10 15.407 1.975 0.373 0.805 0.889 0.778 CB 1.633 Z: 11 18.808 2.140 0.629 0.818 1.000 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 8 17.193 1.922 0.525 0.816 1.000 0.857 CA 1.685 8 residues pruned to eliminate duplicates Z: 11 17.641 1.884 0.926 0.868 1.000 0.900 CB 1.124 10 residues pruned to eliminate duplicates Z: 18 25.055 1.938 0.756 0.939 0.941 0.765 CA 1.318 7 residues pruned to eliminate duplicates Z: 15 18.848 1.948 0.914 0.809 0.786 0.429 CB 1.314 15 residues pruned to eliminate duplicates Z: 11 5.913 1.694 0.449 0.428 0.700 0.500 CB 1.173 Z: 6 7.233 1.647 0.282 0.607 1.000 0.800 CB 1.384 5 residues pruned to eliminate duplicates Z: 15 19.368 1.888 0.582 0.871 0.929 0.929 CA 1.362 15 residues pruned to eliminate duplicates Z: 7 2.479 1.692 0.222 0.392 0.667 0.500 CB 0.823 6 residues pruned to eliminate duplicates Z: 10 11.156 1.785 0.495 0.755 0.889 0.444 CB 1.249 Z: 11 12.702 1.947 0.501 0.833 1.000 0.600 CB 1.031 11 residues pruned to eliminate duplicates Z: 20 21.347 1.881 0.462 0.910 1.000 0.895 CB 1.263 20 residues pruned to eliminate duplicates Z: 15 15.609 1.961 0.474 0.859 1.000 0.714 CB 1.062 15 residues pruned to eliminate duplicates Z: 7 5.583 1.728 0.395 0.399 1.000 0.833 CB 1.052 Z: 19 20.736 1.866 0.386 0.918 1.000 0.944 CB 1.332 19 residues pruned to eliminate duplicates Z: 24 12.022 1.775 0.333 0.437 0.870 0.435 CB 1.301 19 residues pruned to eliminate duplicates Z: 10 12.634 2.077 -0.059 0.835 1.000 0.889 CB 1.614 10 residues pruned to eliminate duplicates Z: 13 20.846 1.896 0.568 0.880 1.000 0.917 CA 1.467 13 residues pruned to eliminate duplicates Z: 13 16.023 1.700 0.331 0.807 1.000 0.833 O 1.565 10 residues pruned to eliminate duplicates Z: 15 10.185 1.771 0.353 0.372 0.929 0.429 CB 1.403 Z: 20 23.493 1.881 0.648 0.897 1.000 0.842 CB 1.245 20 residues pruned to eliminate duplicates Z: 10 9.449 1.897 0.175 0.847 1.000 0.778 CB 1.049 10 residues pruned to eliminate duplicates Z: 14 19.049 1.850 0.818 0.863 0.846 0.615 CA 1.363 14 residues pruned to eliminate duplicates Z: 8 13.614 1.872 0.625 0.890 1.000 0.714 CB 1.217 8 residues pruned to eliminate duplicates Z: 10 8.201 1.874 0.775 0.392 0.778 0.667 CB 1.184 Z: 10 12.859 1.648 0.590 0.878 1.000 0.889 CA 1.187 10 residues pruned to eliminate duplicates Z: 18 28.428 2.053 0.764 0.901 0.941 0.529 CA 1.444 19 residues pruned to eliminate duplicates Z: 16 14.361 1.947 0.338 0.460 1.000 0.533 CB 1.483 13 residues pruned to eliminate duplicates Z: 14 14.173 1.790 0.754 0.846 0.692 0.385 CA 1.344 14 residues pruned to eliminate duplicates Z: 9 17.989 1.973 0.909 0.826 1.000 0.750 CB 1.274 9 residues pruned to eliminate duplicates Z: 6 8.464 1.673 1.263 0.785 0.800 0.800 CA 0.973 13 residues pruned to eliminate duplicates Z: 7 5.407 1.583 0.871 0.809 0.833 0.333 CB 0.683 7 residues pruned to eliminate duplicates Z: 8 8.689 1.902 0.256 0.878 1.000 1.000 CB 0.998 8 residues pruned to eliminate duplicates Z: 7 2.524 1.399 0.040 0.502 0.667 0.500 O 1.059 Z: 11 16.062 1.877 0.834 0.840 1.000 0.700 CB 1.101 10 residues pruned to eliminate duplicates Z: 6 9.560 1.935 0.613 0.666 1.000 0.600 CB 1.175 Z: 12 19.017 1.710 0.807 0.866 1.000 0.818 CB 1.358 12 residues pruned to eliminate duplicates Z: 7 6.907 1.742 0.344 0.561 1.000 0.500 CB 1.135 7 residues pruned to eliminate duplicates Z: 15 8.285 1.871 0.132 0.333 0.786 0.429 N 1.597 15 residues pruned to eliminate duplicates Z: 7 4.185 1.633 0.220 0.741 0.833 0.500 CB 0.830 Z: 8 6.454 2.052 0.211 0.344 1.000 0.286 CB 1.163 9 residues pruned to eliminate duplicates Z: 6 9.421 1.909 0.267 0.649 1.000 0.600 CA 1.515 6 residues pruned to eliminate duplicates Z: 19 25.092 2.048 0.657 0.851 0.944 0.611 CB 1.365 19 residues pruned to eliminate duplicates Z: 7 4.921 1.557 0.155 0.808 0.833 0.500 N 1.025 7 residues pruned to eliminate duplicates Z: 13 23.904 2.089 0.508 0.903 1.000 0.917 CA 1.561 13 residues pruned to eliminate duplicates Z: 8 6.490 1.600 0.241 0.800 0.857 0.714 CB 1.109 8 residues pruned to eliminate duplicates Z: 9 12.490 1.574 0.779 0.755 1.000 0.500 N 1.257 8 residues pruned to eliminate duplicates 6 1.250 1.446 0.260 0.293 0.600 0.400 CB 0.645 ? Z: 19 25.387 2.021 0.565 0.913 1.000 0.889 CB 1.339 19 residues pruned to eliminate duplicates Z: 6 9.793 1.873 1.009 0.845 1.000 0.800 CB 0.865 6 residues pruned to eliminate duplicates Z: 14 21.467 2.032 0.519 0.906 1.000 0.846 CA 1.372 14 residues pruned to eliminate duplicates Z: 14 4.372 1.636 0.091 0.339 0.692 0.385 CB 1.170 Z: 12 5.964 1.601 0.268 0.236 0.909 0.455 CA 1.324 6 residues pruned to eliminate duplicates Z: 8 12.904 2.133 0.251 0.911 1.000 1.000 CB 1.296 8 residues pruned to eliminate duplicates Z: 11 13.188 1.991 -0.005 0.853 1.000 1.000 CA 1.555 11 residues pruned to eliminate duplicates Z: 14 6.429 1.748 0.632 0.363 0.615 0.462 CB 1.177 14 residues pruned to eliminate duplicates Z: 10 4.047 1.485 0.486 0.193 0.778 0.333 O 1.135 Z: 8 12.014 2.099 0.368 0.825 1.000 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 4.668 1.788 0.340 0.651 0.800 0.600 CB 0.946 Z: 9 4.533 1.496 0.311 0.332 0.875 0.375 CB 1.122 Z: 19 22.727 1.981 0.482 0.930 1.000 0.833 CA 1.277 19 residues pruned to eliminate duplicates Z: 16 15.298 2.011 0.170 0.868 1.000 0.800 CB 1.227 16 residues pruned to eliminate duplicates Z: 12 4.483 1.732 0.220 0.367 0.636 0.455 CA 1.161 12 residues pruned to eliminate duplicates Z: 8 6.105 1.816 0.397 0.498 0.857 0.571 CB 1.064 Z: 11 14.229 1.960 0.130 0.847 1.000 0.700 CB 1.509 11 residues pruned to eliminate duplicates Z: 11 20.795 1.953 0.497 0.801 1.000 0.500 C 1.729 11 residues pruned to eliminate duplicates Z: 9 16.787 1.841 0.797 0.822 1.000 0.750 N 1.357 9 residues pruned to eliminate duplicates Z: 7 7.573 1.846 0.773 0.842 0.833 0.833 CB 0.844 6 residues pruned to eliminate duplicates Z: 18 29.331 2.054 0.684 0.926 1.000 0.882 CB 1.442 18 residues pruned to eliminate duplicates Z: 7 4.382 1.555 0.130 0.605 1.000 0.500 CB 0.921 Z: 10 11.623 2.108 0.323 0.873 0.889 0.778 CB 1.138 10 residues pruned to eliminate duplicates Z: 8 11.158 1.535 0.629 0.804 1.000 0.857 O 1.294 8 residues pruned to eliminate duplicates Z: 11 11.986 1.829 0.207 0.882 1.000 0.700 CA 1.242 11 residues pruned to eliminate duplicates Z: 13 17.243 1.867 0.681 0.851 1.000 0.667 CA 1.173 13 residues pruned to eliminate duplicates Z: 10 10.658 1.878 0.314 0.877 1.000 0.889 CB 1.045 7 residues pruned to eliminate duplicates Z: 6 2.863 1.646 -0.286 0.558 0.800 0.600 CB 1.288 Z: 11 19.635 1.950 0.578 0.865 1.000 0.700 CB 1.479 13 residues pruned to eliminate duplicates Z: 10 13.173 1.934 0.588 0.763 1.000 0.556 CB 1.132 10 residues pruned to eliminate duplicates Z: 6 6.567 1.695 0.271 0.687 0.800 0.400 CA 1.435 Z: 10 16.881 2.031 0.447 0.854 1.000 0.667 CB 1.414 10 residues pruned to eliminate duplicates Z: 8 3.680 1.576 -0.012 0.397 1.000 0.571 CA 0.997 8 residues pruned to eliminate duplicates Z: 15 26.928 2.160 0.807 0.884 1.000 0.714 CB 1.332 16 residues pruned to eliminate duplicates Z: 6 4.896 1.490 0.565 0.636 0.800 0.800 CA 1.033 Z: 7 4.306 1.844 0.132 0.797 0.833 0.833 CB 0.779 Z: 19 8.383 1.791 0.106 0.436 0.778 0.444 CB 1.371 9 residues pruned to eliminate duplicates Z: 14 11.822 1.923 0.491 0.395 0.846 0.615 N 1.510 15 residues pruned to eliminate duplicates Z: 10 12.784 1.864 0.442 0.662 1.000 0.444 CB 1.365 10 residues pruned to eliminate duplicates Z: 13 4.409 1.762 -0.007 0.341 0.750 0.250 CB 1.154 13 residues pruned to eliminate duplicates Z: 9 16.221 1.902 0.849 0.841 1.000 0.625 CB 1.215 9 residues pruned to eliminate duplicates Z: 7 4.191 1.744 0.187 0.859 0.833 0.333 CB 0.730 7 residues pruned to eliminate duplicates Z: 18 33.109 1.995 1.146 0.902 0.941 0.471 N 1.421 19 residues pruned to eliminate duplicates Z: 12 5.951 1.831 0.037 0.421 0.818 0.455 CB 1.253 12 residues pruned to eliminate duplicates Z: 14 26.233 2.051 0.957 0.915 1.000 0.538 CA 1.281 14 residues pruned to eliminate duplicates Z: 15 7.588 1.755 0.254 0.378 0.786 0.286 CA 1.336 15 residues pruned to eliminate duplicates Z: 10 19.964 1.860 0.956 0.882 1.000 0.778 CB 1.324 10 residues pruned to eliminate duplicates Z: 6 7.532 1.593 0.790 0.615 1.000 0.600 N 1.060 6 residues pruned to eliminate duplicates Z: 15 13.353 1.912 0.366 0.658 0.857 0.571 CB 1.377 10 residues pruned to eliminate duplicates Z: 6 14.831 1.731 0.989 0.772 1.000 0.600 N 1.514 6 residues pruned to eliminate duplicates Z: 7 7.742 1.922 0.378 0.852 0.833 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 7 3.461 1.439 0.069 0.578 0.833 0.333 CA 1.023 Z: 10 12.982 1.817 0.413 0.832 1.000 0.667 CB 1.265 10 residues pruned to eliminate duplicates Z: 15 23.242 1.888 1.218 0.866 0.929 0.357 N 1.169 15 residues pruned to eliminate duplicates 6 1.373 1.552 -0.413 0.321 0.800 0.600 CB 1.026 ? Z: 15 7.889 1.746 0.370 0.422 0.786 0.500 CB 1.216 15 residues pruned to eliminate duplicates Z: 9 20.388 1.779 1.020 0.888 1.000 0.625 CA 1.445 10 residues pruned to eliminate duplicates Z: 10 21.630 1.922 1.027 0.865 1.000 0.556 CB 1.355 9 residues pruned to eliminate duplicates Z: 12 8.419 1.754 0.649 0.472 1.000 0.727 CB 0.903 12 residues pruned to eliminate duplicates Z: 10 8.099 1.686 0.331 0.711 0.889 0.444 CB 1.118 7 residues pruned to eliminate duplicates Z: 6 3.708 1.480 0.654 0.409 0.600 0.400 O 1.243 Z: 8 2.710 1.254 0.696 0.349 0.714 0.286 N 0.794 Z: 7 3.408 1.572 0.385 0.398 0.667 0.333 CB 1.067 Z: 8 8.022 1.844 0.396 0.770 0.857 0.857 CB 1.082 8 residues pruned to eliminate duplicates Z: 13 28.080 2.170 0.929 0.905 1.000 0.667 CB 1.378 13 residues pruned to eliminate duplicates Z: 6 2.649 1.446 0.668 0.413 0.600 0.600 CB 0.897 Z: 6 2.201 1.481 0.163 0.345 0.600 0.600 N 1.127 Z: 12 3.378 1.501 0.185 0.161 0.636 0.364 N 1.361 Z: 10 13.769 1.963 0.329 0.825 0.889 0.667 CB 1.494 10 residues pruned to eliminate duplicates Z: 7 8.000 1.705 0.573 0.696 0.833 0.333 CB 1.221 Z: 7 7.247 1.610 0.704 0.497 0.833 0.833 CB 1.298 Z: 6 4.344 1.515 0.416 0.311 0.800 0.400 O 1.395 Z: 13 9.061 1.917 0.275 0.569 0.833 0.667 CA 1.202 13 residues pruned to eliminate duplicates Z: 14 23.318 2.070 0.867 0.853 0.923 0.769 CB 1.340 14 residues pruned to eliminate duplicates Z: 8 2.148 1.231 0.505 0.437 0.714 0.429 CB 0.655 Z: 8 9.676 1.876 0.364 0.870 0.857 0.714 N 1.217 8 residues pruned to eliminate duplicates Z: 6 3.345 1.449 0.339 0.674 0.800 0.600 CB 0.820 Z: 8 7.247 1.300 0.674 0.858 1.000 0.714 C 0.927 6 residues pruned to eliminate duplicates Z: 13 8.521 1.658 0.469 0.390 1.000 0.583 CB 1.135 13 residues pruned to eliminate duplicates Z: 6 7.749 1.700 0.504 0.761 0.800 0.400 N 1.344 7 1.972 1.115 0.216 0.800 0.667 0.667 CB 0.685 ? Z: 6 5.352 1.734 -0.108 0.600 1.000 0.800 CA 1.406 6 residues pruned to eliminate duplicates Z: 11 9.968 1.748 0.349 0.842 0.900 0.700 CB 1.107 Z: 12 4.912 1.643 0.380 0.406 0.727 0.455 CB 0.991 12 residues pruned to eliminate duplicates Z: 15 24.268 2.083 0.949 0.888 1.000 0.714 CB 1.150 15 residues pruned to eliminate duplicates Z: 7 6.967 1.663 0.216 0.498 1.000 0.500 CB 1.410 5 residues pruned to eliminate duplicates Z: 7 5.648 1.621 0.753 0.248 0.833 0.500 CB 1.301 Z: 20 22.458 1.889 0.322 0.919 1.000 1.000 CB 1.454 20 residues pruned to eliminate duplicates Z: 27 11.196 1.629 0.312 0.373 0.808 0.231 CB 1.457 25 residues pruned to eliminate duplicates Z: 10 8.480 1.618 0.361 0.853 0.889 0.778 CA 1.068 10 residues pruned to eliminate duplicates Z: 7 3.271 1.481 0.255 0.327 0.833 0.667 CB 1.043 Z: 9 8.975 2.046 -0.167 0.775 1.000 0.750 CB 1.460 9 residues pruned to eliminate duplicates Z: 21 18.990 1.865 0.251 0.911 1.000 0.850 CB 1.291 21 residues pruned to eliminate duplicates Z: 6 9.524 1.662 0.402 0.805 1.000 1.000 N 1.401 Z: 16 21.242 1.881 0.622 0.854 0.933 0.733 CB 1.422 16 residues pruned to eliminate duplicates Z: 7 5.682 1.669 0.210 0.684 1.000 0.833 CB 0.970 6 1.522 1.575 0.040 0.593 0.800 0.600 CB 0.475 ? Z: 6 5.074 1.554 0.325 0.724 0.800 0.800 N 1.126 6 residues pruned to eliminate duplicates Z: 7 7.504 1.699 0.584 0.456 0.833 0.500 CB 1.429 8 residues pruned to eliminate duplicates Z: 10 11.794 1.890 0.475 0.760 0.889 0.444 N 1.259 10 residues pruned to eliminate duplicates Z: 10 22.168 1.969 0.662 0.844 1.000 0.667 C 1.681 10 residues pruned to eliminate duplicates Z: 6 3.241 1.387 1.045 0.600 1.000 0.600 CB 0.464 Z: 9 3.687 1.658 0.294 0.285 0.750 0.500 N 1.032 Z: 7 2.608 1.330 0.505 0.361 0.833 0.333 N 0.741 Z: 8 8.818 1.905 0.333 0.757 0.857 0.571 CA 1.218 8 residues pruned to eliminate duplicates Z: 10 10.637 1.957 0.376 0.555 0.889 0.667 N 1.403 10 residues pruned to eliminate duplicates Z: 6 3.640 1.554 0.580 0.304 0.800 0.400 CB 1.031 4 residues pruned to eliminate duplicates Z: 7 6.910 1.671 0.173 0.587 1.000 0.667 O 1.324 6 residues pruned to eliminate duplicates Z: 6 4.337 1.759 0.549 0.827 0.800 0.800 CB 0.671 6 residues pruned to eliminate duplicates Z: 7 4.405 1.508 0.507 0.335 0.833 0.667 N 1.137 7 1.661 1.342 0.187 0.252 0.500 0.333 C 1.131 ? Z: 7 4.749 1.549 0.692 0.481 1.000 0.667 CB 0.754 Z: 6 5.363 1.582 0.282 0.772 1.000 0.600 O 0.930 5 residues pruned to eliminate duplicates Z: 7 3.065 1.628 0.043 0.538 0.833 0.667 C 0.851 6 1.648 1.162 0.195 0.379 0.800 0.800 N 0.755 ? Z: 22 22.875 1.783 0.644 0.860 1.000 0.762 CA 1.252 22 residues pruned to eliminate duplicates Z: 7 4.722 1.783 0.342 0.240 1.000 0.500 CB 1.088 Z: 8 5.773 1.722 0.262 0.399 1.000 0.714 CB 1.116 8 residues pruned to eliminate duplicates Z: 17 18.291 1.863 0.493 0.858 1.000 0.688 CB 1.210 17 residues pruned to eliminate duplicates Z: 7 3.924 1.835 0.322 0.326 1.000 0.833 CB 0.799 7 residues pruned to eliminate duplicates Z: 7 6.894 1.765 0.326 0.865 1.000 0.833 CB 0.881 7 residues pruned to eliminate duplicates 11 1.610 1.577 0.249 0.159 0.700 0.300 CB 0.561 ? Z: 6 3.031 1.851 0.334 0.818 1.000 1.000 CB 0.416 Z: 9 2.294 1.707 -0.196 0.315 0.625 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 9 2.899 1.611 0.315 0.405 0.625 0.375 CB 0.856 6 residues pruned to eliminate duplicates Z: 8 4.235 1.460 0.157 0.694 1.000 0.429 CB 0.794 Z: 15 7.335 1.720 0.284 0.392 0.857 0.571 N 1.161 15 residues pruned to eliminate duplicates Z: 16 21.663 1.861 0.811 0.841 0.867 0.533 CA 1.428 16 residues pruned to eliminate duplicates Z: 15 4.677 1.521 0.592 0.334 0.571 0.286 CB 1.083 Z: 10 3.057 1.355 0.687 0.402 0.667 0.222 N 0.741 Z: 8 4.778 1.634 0.122 0.482 0.857 0.286 CB 1.171 14 residues pruned to eliminate duplicates Z: 6 2.623 1.786 -0.122 0.471 0.800 0.400 CB 0.963 Z: 6 11.351 2.193 0.350 0.822 1.000 1.000 CB 1.298 6 residues pruned to eliminate duplicates Z: 6 3.517 1.377 0.184 0.461 1.000 0.600 C 1.003 Z: 15 5.389 1.593 0.525 0.254 0.643 0.571 N 1.223 15 residues pruned to eliminate duplicates Z: 15 15.588 2.073 0.103 0.868 1.000 0.857 CB 1.331 15 residues pruned to eliminate duplicates Z: 6 2.504 1.342 0.470 0.398 0.800 0.400 N 0.790 Z: 9 7.717 1.802 0.184 0.615 0.875 0.500 N 1.310 9 residues pruned to eliminate duplicates Z: 7 4.321 1.539 0.655 0.417 0.667 0.333 C 1.133 Z: 7 6.024 1.582 0.880 0.491 0.833 0.667 C 1.001 Z: 12 5.670 1.555 0.187 0.448 0.818 0.364 CB 1.195 10 residues pruned to eliminate duplicates Z: 12 9.453 1.949 0.237 0.482 0.818 0.364 N 1.471 12 residues pruned to eliminate duplicates Z: 9 4.308 1.530 0.211 0.648 0.750 0.750 CB 0.955 Z: 6 4.759 1.561 0.364 0.647 1.000 0.800 CB 0.871 Z: 7 3.299 1.521 0.190 0.410 0.833 0.333 CB 0.982 Z: 24 7.514 1.638 0.389 0.309 0.739 0.304 CB 1.151 24 residues pruned to eliminate duplicates Z: 19 19.632 2.006 0.368 0.855 0.889 0.778 CB 1.400 19 residues pruned to eliminate duplicates Z: 17 27.407 2.055 0.903 0.873 0.938 0.562 CB 1.361 17 residues pruned to eliminate duplicates 6 1.701 1.476 0.262 0.417 0.600 0.400 O 0.743 ? Z: 7 6.096 1.783 0.283 0.369 1.000 0.500 CB 1.252 7 residues pruned to eliminate duplicates Z: 7 3.886 1.568 0.397 0.521 0.833 0.833 C 0.852 7 residues pruned to eliminate duplicates Z: 18 28.046 1.983 0.737 0.908 0.941 0.529 CA 1.490 18 residues pruned to eliminate duplicates Z: 7 2.520 1.340 0.500 0.381 0.833 0.500 CB 0.697 Z: 8 2.478 1.383 0.107 0.432 0.714 0.571 O 0.919 Z: 7 3.909 1.470 0.738 0.580 0.833 0.667 CB 0.694 7 residues pruned to eliminate duplicates Z: 6 2.156 1.218 1.027 0.308 0.600 0.600 N 0.806 Z: 7 3.446 1.648 0.334 0.347 1.000 0.833 CB 0.755 7 residues pruned to eliminate duplicates 6 1.336 1.203 0.613 0.126 0.600 0.600 C 0.820 ? Z: 10 3.664 1.451 0.282 0.335 0.778 0.444 N 1.011 7 residues pruned to eliminate duplicates Z: 10 3.586 1.647 0.201 0.415 0.667 0.333 N 0.990 10 residues pruned to eliminate duplicates Z: 11 5.876 1.593 0.223 0.553 0.800 0.700 CB 1.133 Z: 6 5.927 1.611 0.240 0.716 1.000 1.000 N 1.091 5 residues pruned to eliminate duplicates Z: 10 6.945 1.831 0.162 0.394 0.889 0.556 N 1.370 10 residues pruned to eliminate duplicates Z: 15 11.083 1.798 0.329 0.432 0.929 0.429 CA 1.432 15 residues pruned to eliminate duplicates Z: 6 3.047 1.502 0.378 0.300 1.000 0.400 CB 0.823 Z: 9 6.484 1.674 0.240 0.840 0.875 0.625 CB 0.942 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.207 1.554 0.794 0.475 1.000 0.800 CA 1.186 6 residues pruned to eliminate duplicates 6 1.146 1.579 -0.072 0.132 0.600 0.200 CA 0.923 ? Z: 6 3.618 1.640 0.110 0.305 0.800 0.600 CA 1.380 Z: 13 16.669 1.854 0.373 0.805 0.917 0.417 N 1.580 13 residues pruned to eliminate duplicates Z: 11 17.125 2.075 0.249 0.664 1.000 0.500 CA 1.795 11 residues pruned to eliminate duplicates Z: 18 10.241 1.705 0.303 0.512 0.882 0.412 CB 1.252 18 residues pruned to eliminate duplicates Z: 12 19.194 1.929 0.465 0.742 1.000 0.273 CB 1.649 13 residues pruned to eliminate duplicates Z: 11 18.635 2.008 0.238 0.862 1.000 0.800 N 1.741 11 residues pruned to eliminate duplicates Z: 10 16.369 2.030 0.533 0.710 0.889 0.444 CB 1.630 10 residues pruned to eliminate duplicates Z: 12 17.666 2.017 0.526 0.673 0.909 0.455 CB 1.624 12 residues pruned to eliminate duplicates Z: 11 20.936 2.055 0.449 0.841 1.000 0.300 CB 1.657 11 residues pruned to eliminate duplicates Z: 11 16.864 2.030 0.146 0.870 1.000 0.700 CA 1.674 11 residues pruned to eliminate duplicates Z: 11 18.663 2.066 0.383 0.835 0.900 0.600 N 1.719 11 residues pruned to eliminate duplicates Z: 11 6.712 1.776 0.945 0.354 0.800 0.500 CB 0.899 11 residues pruned to eliminate duplicates Z: 10 6.603 1.851 0.582 0.346 0.778 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 9 8.483 2.032 0.473 0.400 0.875 0.750 CB 1.274 9 residues pruned to eliminate duplicates Z: 10 7.971 1.888 0.537 0.368 0.889 0.667 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 3.914 1.644 0.383 0.475 0.857 0.429 CA 0.779 8 residues pruned to eliminate duplicates Z: 13 7.785 1.653 0.550 0.418 0.833 0.500 CA 1.146 13 residues pruned to eliminate duplicates Z: 10 8.814 1.849 0.410 0.367 1.000 0.556 CB 1.300 11 residues pruned to eliminate duplicates Z: 8 15.972 2.059 0.590 0.793 0.857 0.714 N 1.664 8 residues pruned to eliminate duplicates Z: 10 19.471 1.973 0.593 0.779 1.000 0.556 N 1.614 10 residues pruned to eliminate duplicates Z: 19 28.603 1.953 0.889 0.889 0.944 0.778 CA 1.393 19 residues pruned to eliminate duplicates Z: 11 13.281 2.051 0.329 0.709 0.900 0.600 N 1.417 11 residues pruned to eliminate duplicates Z: 16 25.064 2.020 1.028 0.757 0.933 0.667 CA 1.346 16 residues pruned to eliminate duplicates Z: 19 28.158 1.970 0.810 0.878 0.944 0.611 CA 1.430 19 residues pruned to eliminate duplicates Z: 15 27.470 2.057 0.958 0.845 1.000 0.571 CA 1.354 15 residues pruned to eliminate duplicates Z: 17 31.379 2.035 0.948 0.896 1.000 0.562 CA 1.418 17 residues pruned to eliminate duplicates Z: 15 23.628 1.956 1.018 0.830 1.000 0.714 CA 1.203 15 residues pruned to eliminate duplicates Z: 13 28.311 2.076 1.067 0.906 1.000 0.833 CA 1.354 13 residues pruned to eliminate duplicates Z: 19 31.584 2.003 0.906 0.878 0.944 0.611 CB 1.499 18 residues pruned to eliminate duplicates Z: 19 28.368 1.937 0.985 0.884 0.889 0.556 CB 1.414 19 residues pruned to eliminate duplicates Z: 13 23.578 2.146 0.996 0.894 0.750 0.667 CA 1.520 14 residues pruned to eliminate duplicates Z: 19 34.970 1.987 1.015 0.932 0.944 0.556 CA 1.522 18 residues pruned to eliminate duplicates Z: 18 28.629 2.032 0.827 0.906 0.882 0.588 CA 1.508 18 residues pruned to eliminate duplicates Z: 14 28.605 2.059 1.139 0.878 0.923 0.692 CA 1.417 14 residues pruned to eliminate duplicates Z: 20 8.368 1.619 0.358 0.333 0.789 0.316 CB 1.328 20 residues pruned to eliminate duplicates Z: 18 11.138 1.797 0.415 0.365 0.824 0.588 CB 1.492 18 residues pruned to eliminate duplicates Z: 14 13.338 1.958 0.374 0.423 0.923 0.385 N 1.614 14 residues pruned to eliminate duplicates Z: 22 10.764 1.795 0.304 0.350 0.810 0.429 CA 1.459 22 residues pruned to eliminate duplicates Z: 16 11.312 1.784 0.425 0.404 0.867 0.467 CB 1.466 16 residues pruned to eliminate duplicates Z: 16 8.674 1.774 0.292 0.360 0.800 0.400 CA 1.421 16 residues pruned to eliminate duplicates Z: 15 10.217 1.817 0.334 0.342 0.929 0.429 CB 1.442 15 residues pruned to eliminate duplicates Z: 20 12.893 1.660 0.487 0.409 0.947 0.474 N 1.391 22 residues pruned to eliminate duplicates Z: 7 11.263 1.993 0.509 0.727 0.833 0.333 CB 1.496 7 residues pruned to eliminate duplicates Z: 8 11.718 1.956 0.838 0.473 1.000 0.286 CB 1.266 8 residues pruned to eliminate duplicates Z: 11 7.446 1.813 0.692 0.667 0.800 0.400 CB 0.822 11 residues pruned to eliminate duplicates Z: 7 16.892 2.196 0.462 0.875 1.000 0.833 CB 1.562 7 residues pruned to eliminate duplicates Z: 9 15.547 1.919 0.899 0.628 0.875 0.500 CB 1.529 9 residues pruned to eliminate duplicates Z: 10 16.085 1.984 0.682 0.759 0.889 0.778 CB 1.436 10 residues pruned to eliminate duplicates Z: 12 14.237 1.782 0.839 0.742 0.909 0.545 CB 1.161 12 residues pruned to eliminate duplicates Z: 9 21.767 2.003 0.843 0.888 1.000 0.875 CA 1.502 10 residues pruned to eliminate duplicates Z: 10 18.675 1.939 0.827 0.859 0.889 0.667 CB 1.454 9 residues pruned to eliminate duplicates Z: 7 5.762 1.633 0.945 0.813 0.833 0.833 CB 0.677 6 residues pruned to eliminate duplicates Z: 10 10.735 1.839 0.289 0.891 1.000 0.778 CB 1.085 11 residues pruned to eliminate duplicates Z: 8 5.310 1.912 0.130 0.790 0.857 0.429 CB 0.839 8 residues pruned to eliminate duplicates Z: 10 9.278 1.879 0.196 0.824 1.000 0.556 CB 1.040 10 residues pruned to eliminate duplicates Z: 9 9.297 1.852 0.387 0.856 1.000 0.750 CB 0.944 9 residues pruned to eliminate duplicates Z: 8 7.071 1.857 0.197 0.811 1.000 0.714 CB 0.917 8 residues pruned to eliminate duplicates Z: 10 7.563 1.817 0.459 0.787 1.000 0.667 CB 0.739 10 residues pruned to eliminate duplicates Z: 9 4.000 1.509 0.295 0.272 0.875 0.250 CA 1.072 9 residues pruned to eliminate duplicates Z: 9 9.918 1.981 0.232 0.748 1.000 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 15 22.233 2.106 0.542 0.823 1.000 0.643 CB 1.382 15 residues pruned to eliminate duplicates Z: 16 19.769 2.017 0.463 0.846 1.000 0.800 CB 1.285 16 residues pruned to eliminate duplicates Z: 15 14.332 2.098 0.277 0.866 1.000 0.857 CB 1.046 15 residues pruned to eliminate duplicates Z: 16 17.419 2.001 0.400 0.856 1.000 0.800 CB 1.184 16 residues pruned to eliminate duplicates Z: 15 21.362 2.043 0.538 0.840 1.000 0.571 CB 1.356 15 residues pruned to eliminate duplicates Z: 16 20.028 2.050 0.652 0.856 0.867 0.667 CB 1.299 16 residues pruned to eliminate duplicates Z: 16 27.970 2.041 1.027 0.870 0.933 0.533 CB 1.366 15 residues pruned to eliminate duplicates Z: 14 29.200 2.154 0.965 0.844 0.923 0.692 CB 1.542 14 residues pruned to eliminate duplicates Z: 14 30.092 2.151 0.909 0.827 1.000 0.615 CB 1.532 15 residues pruned to eliminate duplicates Z: 16 26.128 2.067 1.037 0.846 0.933 0.533 CB 1.275 16 residues pruned to eliminate duplicates Z: 14 27.095 2.106 0.747 0.862 1.000 0.538 CB 1.499 14 residues pruned to eliminate duplicates Z: 15 25.536 2.175 0.831 0.850 0.929 0.643 CB 1.368 15 residues pruned to eliminate duplicates Z: 9 6.937 1.596 0.754 0.428 0.875 0.375 N 1.079 29 residues pruned to eliminate duplicates Z: 10 9.969 1.637 0.542 0.790 1.000 0.556 CB 1.020 9 residues pruned to eliminate duplicates Z: 11 6.295 1.604 0.324 0.811 0.800 0.700 CB 0.894 11 residues pruned to eliminate duplicates Z: 8 9.740 1.729 0.644 0.802 0.857 0.857 CA 1.161 8 residues pruned to eliminate duplicates Z: 11 10.205 1.891 0.754 0.712 0.800 0.500 CA 1.004 12 residues pruned to eliminate duplicates Z: 7 6.108 1.988 0.772 0.872 0.833 0.667 CA 0.619 7 residues pruned to eliminate duplicates Z: 10 7.709 1.868 0.343 0.748 0.778 0.667 CB 1.055 10 residues pruned to eliminate duplicates Z: 6 3.381 1.538 0.893 0.695 0.600 0.400 CA 0.724 6 residues pruned to eliminate duplicates Z: 12 7.347 1.819 0.404 0.735 0.727 0.545 CB 0.965 12 residues pruned to eliminate duplicates Z: 11 6.755 1.864 0.256 0.677 0.800 0.500 CB 0.969 11 residues pruned to eliminate duplicates Z: 12 7.739 1.764 0.338 0.701 0.909 0.727 CB 0.905 12 residues pruned to eliminate duplicates 7 1.614 1.313 0.235 0.216 0.667 0.500 O 0.851 ? Z: 13 15.369 1.794 0.433 0.723 0.917 0.750 CB 1.539 13 residues pruned to eliminate duplicates Z: 13 14.524 1.807 0.308 0.699 0.917 0.667 N 1.614 13 residues pruned to eliminate duplicates Z: 13 13.951 1.774 0.333 0.683 1.000 0.667 CA 1.439 11 residues pruned to eliminate duplicates Z: 12 20.932 1.879 0.451 0.879 1.000 0.818 CB 1.678 12 residues pruned to eliminate duplicates Z: 12 20.788 1.848 0.836 0.771 0.909 0.545 CB 1.599 12 residues pruned to eliminate duplicates Z: 11 24.574 2.001 0.674 0.878 1.000 0.800 CB 1.684 13 residues pruned to eliminate duplicates Z: 13 20.144 1.806 0.721 0.894 1.000 0.667 CB 1.342 13 residues pruned to eliminate duplicates Z: 14 17.782 1.781 0.622 0.703 0.923 0.385 CB 1.538 12 residues pruned to eliminate duplicates Z: 11 17.615 1.937 0.220 0.852 1.000 0.900 CB 1.743 13 residues pruned to eliminate duplicates Z: 13 19.528 1.768 0.655 0.856 1.000 0.667 CB 1.421 13 residues pruned to eliminate duplicates Z: 11 19.404 1.992 0.797 0.662 1.000 0.400 CA 1.476 11 residues pruned to eliminate duplicates Z: 13 16.419 1.829 0.815 0.714 0.917 0.500 CB 1.283 13 residues pruned to eliminate duplicates Z: 16 18.972 1.796 0.876 0.626 0.867 0.467 CA 1.490 18 residues pruned to eliminate duplicates Z: 19 23.098 1.816 0.654 0.896 1.000 0.722 CA 1.299 18 residues pruned to eliminate duplicates Z: 20 23.463 1.825 0.807 0.853 0.947 0.579 CB 1.273 20 residues pruned to eliminate duplicates Z: 13 17.949 1.802 1.000 0.658 0.833 0.500 CA 1.491 13 residues pruned to eliminate duplicates Z: 15 14.273 1.840 0.772 0.636 0.929 0.286 CB 1.109 15 residues pruned to eliminate duplicates Z: 14 17.128 1.935 0.628 0.765 0.846 0.615 CA 1.408 14 residues pruned to eliminate duplicates Z: 14 14.607 1.848 1.002 0.635 0.692 0.308 N 1.394 14 residues pruned to eliminate duplicates Z: 17 22.881 1.892 0.812 0.854 0.875 0.625 CA 1.409 17 residues pruned to eliminate duplicates Z: 16 22.499 1.869 0.888 0.809 0.867 0.533 CB 1.452 16 residues pruned to eliminate duplicates Z: 15 18.257 1.787 0.755 0.839 0.857 0.643 CA 1.356 15 residues pruned to eliminate duplicates Z: 17 27.618 1.953 0.813 0.894 0.938 0.500 CA 1.492 17 residues pruned to eliminate duplicates Z: 7 9.803 1.760 0.707 0.699 0.833 0.833 CA 1.333 7 residues pruned to eliminate duplicates Z: 14 21.511 1.967 0.806 0.852 0.846 0.615 CA 1.468 14 residues pruned to eliminate duplicates Z: 17 18.055 1.845 0.644 0.758 0.938 0.500 CB 1.262 17 residues pruned to eliminate duplicates Z: 15 11.745 1.721 0.686 0.607 0.786 0.429 CA 1.244 15 residues pruned to eliminate duplicates Z: 7 9.250 1.707 0.559 0.717 0.833 0.833 N 1.399 7 residues pruned to eliminate duplicates Z: 10 5.694 1.637 0.436 0.537 0.889 0.444 CB 0.876 12 residues pruned to eliminate duplicates Z: 9 6.977 1.782 0.122 0.796 0.875 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 8 5.025 1.769 0.222 0.646 0.857 0.429 CB 0.894 7 residues pruned to eliminate duplicates Z: 7 6.158 1.892 0.071 0.748 0.833 0.833 CA 1.193 7 residues pruned to eliminate duplicates Z: 8 10.280 1.789 0.519 0.881 1.000 1.000 CB 1.035 8 residues pruned to eliminate duplicates Z: 10 12.819 1.737 0.582 0.854 1.000 0.889 CB 1.149 9 residues pruned to eliminate duplicates Z: 10 12.096 1.722 0.600 0.849 1.000 0.889 CB 1.085 10 residues pruned to eliminate duplicates Z: 10 4.285 1.610 0.685 0.212 0.556 0.111 N 1.332 Z: 11 11.275 1.959 0.337 0.658 0.900 0.400 CB 1.306 11 residues pruned to eliminate duplicates Z: 15 12.035 1.874 0.453 0.534 0.857 0.571 CB 1.333 15 residues pruned to eliminate duplicates Z: 19 10.190 1.773 0.249 0.465 0.778 0.500 N 1.445 19 residues pruned to eliminate duplicates Z: 16 13.180 1.897 0.336 0.559 0.867 0.467 CB 1.464 16 residues pruned to eliminate duplicates Z: 9 12.177 1.996 0.410 0.692 0.875 0.375 N 1.467 9 residues pruned to eliminate duplicates Z: 27 11.868 1.708 0.366 0.451 0.846 0.577 CB 1.240 23 residues pruned to eliminate duplicates Z: 11 11.454 1.835 0.490 0.660 0.800 0.300 N 1.428 11 residues pruned to eliminate duplicates Z: 19 11.583 1.796 0.347 0.464 0.889 0.500 CB 1.318 19 residues pruned to eliminate duplicates Z: 16 9.588 1.765 0.227 0.537 0.867 0.533 CB 1.271 16 residues pruned to eliminate duplicates Z: 16 14.212 1.886 0.487 0.585 0.867 0.467 CB 1.392 20 residues pruned to eliminate duplicates Z: 14 12.954 1.805 0.427 0.628 0.923 0.462 CB 1.340 14 residues pruned to eliminate duplicates Z: 21 14.793 1.891 0.381 0.554 0.900 0.600 CB 1.335 21 residues pruned to eliminate duplicates Z: 18 16.637 1.884 0.432 0.619 1.000 0.588 CB 1.337 18 residues pruned to eliminate duplicates Z: 20 13.316 1.931 0.455 0.477 0.842 0.474 CB 1.321 20 residues pruned to eliminate duplicates Z: 23 11.560 1.786 0.305 0.431 0.864 0.409 CB 1.315 23 residues pruned to eliminate duplicates Z: 25 13.096 1.753 0.468 0.416 0.917 0.542 CB 1.236 25 residues pruned to eliminate duplicates Z: 11 11.834 1.753 1.044 0.403 0.900 0.300 N 1.286 30 residues pruned to eliminate duplicates Z: 9 6.311 1.741 0.715 0.583 0.625 0.500 CB 1.105 9 residues pruned to eliminate duplicates Z: 13 7.444 1.728 0.721 0.514 0.750 0.583 CB 0.950 13 residues pruned to eliminate duplicates Z: 6 3.857 1.686 0.005 0.274 1.000 0.400 CA 1.315 4 residues pruned to eliminate duplicates Z: 8 4.855 1.447 0.496 0.480 0.857 0.429 CB 1.010 8 residues pruned to eliminate duplicates Z: 9 7.087 1.784 -0.107 0.711 1.000 0.875 CA 1.298 9 residues pruned to eliminate duplicates Z: 12 6.744 1.883 0.054 0.369 0.818 0.455 CB 1.440 12 residues pruned to eliminate duplicates Z: 13 8.169 1.820 0.169 0.395 0.833 0.333 CB 1.486 13 residues pruned to eliminate duplicates Z: 8 6.429 2.007 -0.031 0.402 0.857 0.429 CB 1.617 8 residues pruned to eliminate duplicates Z: 18 7.904 1.862 0.092 0.363 0.882 0.412 CB 1.238 21 residues pruned to eliminate duplicates Z: 6 7.198 1.654 0.595 0.547 1.000 0.600 N 1.165 6 residues pruned to eliminate duplicates Z: 6 2.814 1.567 0.310 0.482 0.600 0.200 CB 1.040 6 residues pruned to eliminate duplicates Z: 6 5.667 1.582 0.506 0.524 1.000 0.200 CB 1.038 6 residues pruned to eliminate duplicates Z: 6 4.882 1.690 0.078 0.566 0.800 0.600 N 1.405 5 residues pruned to eliminate duplicates Z: 7 7.733 1.551 0.490 0.719 1.000 0.500 N 1.121 7 residues pruned to eliminate duplicates Z: 13 11.357 1.851 0.240 0.763 0.917 0.667 CB 1.234 13 residues pruned to eliminate duplicates Z: 13 13.621 2.084 0.221 0.835 1.000 1.000 CB 1.158 13 residues pruned to eliminate duplicates Z: 14 22.043 2.074 0.625 0.830 0.923 0.692 CB 1.478 14 residues pruned to eliminate duplicates Z: 17 22.916 2.100 0.434 0.924 1.000 0.750 CB 1.336 17 residues pruned to eliminate duplicates Z: 13 15.041 2.125 0.584 0.822 0.833 0.417 CB 1.171 13 residues pruned to eliminate duplicates Z: 19 23.209 2.079 0.527 0.836 1.000 0.611 CB 1.290 19 residues pruned to eliminate duplicates Z: 18 24.260 2.084 0.531 0.907 0.941 0.588 CB 1.393 18 residues pruned to eliminate duplicates Z: 20 23.485 2.014 0.701 0.786 0.947 0.684 CB 1.291 20 residues pruned to eliminate duplicates Z: 21 15.989 1.825 0.916 0.562 0.900 0.300 CB 1.070 21 residues pruned to eliminate duplicates Z: 20 20.587 2.019 0.509 0.775 0.947 0.526 CB 1.283 20 residues pruned to eliminate duplicates Z: 20 26.415 2.024 0.771 0.781 1.000 0.684 CB 1.320 32 residues pruned to eliminate duplicates Z: 19 23.642 2.005 0.882 0.904 0.889 0.667 CB 1.184 19 residues pruned to eliminate duplicates Z: 18 30.617 2.118 0.870 0.872 1.000 0.647 CB 1.366 18 residues pruned to eliminate duplicates Z: 17 27.101 2.121 0.768 0.934 1.000 0.938 CB 1.260 17 residues pruned to eliminate duplicates Z: 17 19.129 1.989 0.700 0.691 1.000 0.562 CB 1.187 17 residues pruned to eliminate duplicates Z: 17 16.272 2.023 0.629 0.680 0.875 0.500 CB 1.196 17 residues pruned to eliminate duplicates Z: 14 8.649 2.009 0.122 0.429 0.923 0.538 CB 1.241 14 residues pruned to eliminate duplicates Z: 13 7.764 2.129 0.032 0.453 0.750 0.500 CB 1.428 13 residues pruned to eliminate duplicates Z: 6 4.100 2.265 -0.016 0.350 0.600 0.400 N 1.614 6 residues pruned to eliminate duplicates Z: 13 8.803 1.984 0.279 0.494 0.667 0.417 CB 1.511 13 residues pruned to eliminate duplicates Z: 12 6.468 2.106 -0.015 0.476 0.727 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 18 16.648 2.144 0.308 0.610 0.941 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 10 16.944 2.056 0.551 0.885 1.000 1.000 CA 1.279 10 residues pruned to eliminate duplicates Z: 6 6.786 2.183 0.108 0.736 0.800 0.600 CA 1.269 6 residues pruned to eliminate duplicates Z: 19 11.733 1.938 0.344 0.466 0.833 0.389 CB 1.318 19 residues pruned to eliminate duplicates Z: 11 16.980 2.088 0.542 0.749 1.000 0.800 CB 1.336 11 residues pruned to eliminate duplicates Z: 11 18.370 2.091 0.552 0.825 1.000 0.500 CB 1.351 11 residues pruned to eliminate duplicates Z: 11 16.737 2.089 0.825 0.775 0.900 0.300 CB 1.210 11 residues pruned to eliminate duplicates Z: 11 14.437 2.086 0.280 0.819 1.000 0.500 CB 1.297 11 residues pruned to eliminate duplicates Z: 12 11.523 1.758 0.708 0.769 0.818 0.636 CB 1.114 11 residues pruned to eliminate duplicates Z: 7 4.393 1.658 -0.029 0.450 1.000 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 15 9.329 1.937 0.182 0.291 1.000 0.571 CB 1.377 15 residues pruned to eliminate duplicates Z: 14 9.417 1.995 0.287 0.297 0.923 0.538 CB 1.382 14 residues pruned to eliminate duplicates Z: 17 12.213 1.965 0.331 0.380 0.938 0.500 CB 1.415 17 residues pruned to eliminate duplicates Z: 15 13.457 2.046 0.331 0.343 1.000 0.714 CB 1.567 14 residues pruned to eliminate duplicates Z: 6 6.073 1.657 0.864 0.322 1.000 0.400 CA 1.070 6 residues pruned to eliminate duplicates Z: 21 11.535 1.782 0.400 0.417 0.900 0.350 CB 1.253 21 residues pruned to eliminate duplicates Z: 17 15.219 1.894 0.485 0.470 1.000 0.562 CB 1.395 17 residues pruned to eliminate duplicates 294 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 10 E: 9 F: 10 G: 9 H: 19 I: 17 J: 11 K: 10 L: 15 M: 12 N: 11 O: 19 P: 10 Q: 25 R: 23 S: 7 T: 21 U: 19 V: 17 CC for partial structure against native data = 23.23 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.439, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.566, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.564, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3242 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 622 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 24.898 1.998 0.407 0.922 1.000 0.895 CB 1.429 B: 7 4.148 1.732 0.378 0.451 0.667 0.333 CB 1.119 C: 8 12.385 1.944 0.446 0.726 1.000 0.714 CB 1.358 D: 19 24.544 2.065 0.450 0.899 1.000 0.889 CB 1.381 18 residues pruned to eliminate duplicates E: 8 4.195 1.647 0.872 0.318 0.571 0.286 N 1.100 7 residues pruned to eliminate duplicates F: 16 12.285 1.978 0.280 0.420 1.000 0.533 CB 1.362 G: 8 16.546 2.018 0.531 0.842 1.000 0.429 O 1.509 H: 11 10.913 1.947 0.026 0.820 0.900 0.800 CB 1.454 8 residues pruned to eliminate duplicates I: 17 24.640 2.157 0.261 0.918 0.938 0.938 CB 1.704 17 residues pruned to eliminate duplicates J: 11 16.257 2.155 0.404 0.866 1.000 0.900 CB 1.244 K: 6 11.887 2.152 0.094 0.799 1.000 0.400 CA 1.739 6 residues pruned to eliminate duplicates L: 7 11.928 2.145 -0.063 0.884 1.000 1.000 CB 1.751 7 residues pruned to eliminate duplicates M: 11 8.823 1.897 -0.172 0.818 1.000 0.800 CB 1.347 11 residues pruned to eliminate duplicates N: 11 8.744 1.988 0.291 0.411 1.000 0.400 CB 1.183 11 residues pruned to eliminate duplicates O: 15 19.646 2.033 0.908 0.802 0.786 0.500 CB 1.323 P: 9 11.106 2.179 0.028 0.894 1.000 0.875 CB 1.258 9 residues pruned to eliminate duplicates Q: 11 12.019 1.945 0.088 0.861 1.000 0.800 CB 1.320 11 residues pruned to eliminate duplicates R: 15 24.472 2.178 0.735 0.820 0.929 0.643 CB 1.411 15 residues pruned to eliminate duplicates S: 11 8.431 1.996 0.096 0.417 1.000 0.500 CB 1.328 11 residues pruned to eliminate duplicates T: 17 23.386 1.902 0.696 0.827 0.938 0.500 CA 1.457 U: 8 10.221 1.879 0.766 0.688 1.000 0.286 CB 0.980 V: 9 9.738 1.654 0.597 0.793 0.875 0.375 CA 1.152 8 residues pruned to eliminate duplicates W: 10 11.215 2.100 0.834 0.788 0.778 0.556 CB 0.969 10 residues pruned to eliminate duplicates X: 15 14.224 1.996 0.780 0.734 0.714 0.429 CB 1.214 15 residues pruned to eliminate duplicates Y: 17 21.302 2.046 0.432 0.875 0.875 0.875 CB 1.510 17 residues pruned to eliminate duplicates Z: 6 5.281 2.007 0.273 0.452 1.000 0.400 CB 0.971 Z: 19 23.085 2.039 0.167 0.897 1.000 0.778 CB 1.637 19 residues pruned to eliminate duplicates Z: 10 10.106 1.793 0.635 0.710 0.778 0.444 CA 1.221 10 residues pruned to eliminate duplicates Z: 11 18.423 1.872 0.737 0.787 1.000 0.900 CB 1.392 Z: 8 14.559 1.928 0.483 0.785 1.000 0.714 CB 1.498 8 residues pruned to eliminate duplicates Z: 9 6.616 1.617 0.793 0.447 0.750 0.625 CB 1.136 9 residues pruned to eliminate duplicates Z: 11 16.634 1.948 0.319 0.845 1.000 0.700 CA 1.523 11 residues pruned to eliminate duplicates Z: 7 9.875 1.789 0.689 0.716 0.833 0.833 CA 1.317 7 residues pruned to eliminate duplicates Z: 8 6.684 1.757 0.496 0.377 0.857 0.571 N 1.279 8 residues pruned to eliminate duplicates Z: 10 15.990 1.895 0.912 0.885 1.000 0.556 CB 1.062 Z: 8 9.006 1.877 0.166 0.612 1.000 0.857 CB 1.399 6 residues pruned to eliminate duplicates Z: 7 8.492 1.959 0.682 0.649 0.667 0.500 CB 1.373 7 residues pruned to eliminate duplicates Z: 12 19.182 2.160 0.337 0.872 1.000 0.909 CB 1.460 12 residues pruned to eliminate duplicates Z: 6 5.884 1.719 0.554 0.558 0.800 0.600 CB 1.165 Z: 11 11.511 1.939 0.177 0.885 0.900 0.600 CB 1.280 11 residues pruned to eliminate duplicates Z: 8 3.981 1.923 0.179 0.269 0.571 0.429 CB 1.511 Z: 17 27.624 2.104 0.339 0.892 1.000 0.812 CB 1.760 17 residues pruned to eliminate duplicates Z: 15 21.749 1.995 0.844 0.783 0.929 0.643 CB 1.326 14 residues pruned to eliminate duplicates Z: 6 10.975 2.160 0.511 0.737 0.800 0.800 CA 1.520 6 residues pruned to eliminate duplicates Z: 7 3.852 1.494 0.463 0.300 0.833 0.500 N 1.078 Z: 8 9.559 1.831 0.891 0.838 0.857 0.714 CB 0.910 7 residues pruned to eliminate duplicates Z: 7 4.502 1.831 0.048 0.498 0.833 0.500 CB 1.152 Z: 10 8.527 1.871 0.571 0.645 0.667 0.333 CB 1.267 10 residues pruned to eliminate duplicates Z: 19 11.088 1.701 0.231 0.484 0.889 0.611 CB 1.426 Z: 10 15.077 2.011 0.414 0.788 0.889 0.778 N 1.543 10 residues pruned to eliminate duplicates Z: 19 20.147 1.814 0.684 0.896 0.944 0.722 CA 1.180 18 residues pruned to eliminate duplicates Z: 15 24.299 2.059 0.689 0.839 1.000 0.714 CB 1.395 15 residues pruned to eliminate duplicates Z: 10 19.352 2.074 0.379 0.797 1.000 0.667 CA 1.740 11 residues pruned to eliminate duplicates Z: 10 14.998 2.110 0.420 0.845 1.000 0.889 CB 1.241 10 residues pruned to eliminate duplicates Z: 19 29.421 2.033 0.691 0.896 1.000 0.722 CB 1.445 19 residues pruned to eliminate duplicates Z: 9 16.325 1.946 0.979 0.896 1.000 1.000 CB 1.074 8 residues pruned to eliminate duplicates Z: 15 24.165 2.177 0.808 0.829 0.929 0.786 CB 1.330 15 residues pruned to eliminate duplicates Z: 9 11.467 1.896 0.541 0.694 0.875 0.500 CB 1.327 9 residues pruned to eliminate duplicates Z: 9 4.288 1.473 0.165 0.643 1.000 0.625 CB 0.773 Z: 7 13.848 1.925 0.656 0.761 1.000 0.833 CA 1.406 7 residues pruned to eliminate duplicates Z: 14 18.793 1.977 0.460 0.897 1.000 1.000 CA 1.293 14 residues pruned to eliminate duplicates Z: 15 20.847 1.876 0.716 0.858 0.929 0.571 CB 1.372 15 residues pruned to eliminate duplicates Z: 7 8.678 1.751 0.891 0.831 0.833 0.500 CB 0.965 7 residues pruned to eliminate duplicates Z: 8 13.073 1.888 0.836 0.793 1.000 1.000 CA 1.102 Z: 8 3.692 1.476 0.126 0.462 0.714 0.571 N 1.222 Z: 10 19.774 2.105 0.285 0.886 1.000 0.778 CB 1.758 10 residues pruned to eliminate duplicates Z: 14 13.447 1.990 0.650 0.751 0.769 0.538 CB 1.181 14 residues pruned to eliminate duplicates Z: 12 13.859 1.809 0.303 0.881 1.000 1.000 CB 1.283 Z: 19 24.933 1.965 0.831 0.869 0.944 0.667 CB 1.263 18 residues pruned to eliminate duplicates Z: 11 15.672 2.143 0.653 0.829 0.900 0.800 CB 1.170 11 residues pruned to eliminate duplicates Z: 7 5.640 1.745 -0.044 0.572 1.000 0.833 CB 1.287 Z: 15 19.461 2.036 0.650 0.818 0.929 0.643 CB 1.266 15 residues pruned to eliminate duplicates Z: 17 10.972 1.940 0.283 0.384 0.875 0.688 CB 1.424 17 residues pruned to eliminate duplicates Z: 8 8.346 1.783 0.135 0.702 0.857 0.714 CA 1.513 Z: 15 18.393 2.032 0.681 0.788 0.857 0.500 CB 1.304 15 residues pruned to eliminate duplicates Z: 8 4.673 1.674 0.176 0.416 0.857 0.429 CB 1.143 8 residues pruned to eliminate duplicates Z: 18 31.660 2.100 0.652 0.918 1.000 0.824 CB 1.561 18 residues pruned to eliminate duplicates Z: 11 9.619 1.894 0.068 0.832 1.000 0.800 CB 1.130 11 residues pruned to eliminate duplicates Z: 17 28.092 2.118 0.507 0.905 0.938 0.875 CB 1.671 17 residues pruned to eliminate duplicates Z: 16 21.477 1.804 0.908 0.899 1.000 0.733 CA 1.152 14 residues pruned to eliminate duplicates Z: 12 19.320 1.814 0.615 0.860 1.000 0.636 CB 1.462 12 residues pruned to eliminate duplicates Z: 6 6.358 1.860 -0.041 0.704 1.000 0.800 N 1.324 6 residues pruned to eliminate duplicates Z: 16 25.569 1.980 0.654 0.916 1.000 0.933 CA 1.424 17 residues pruned to eliminate duplicates Z: 6 6.874 1.515 0.705 0.841 0.800 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 6 2.308 1.770 -0.038 0.348 0.600 0.400 CB 1.192 Z: 11 19.584 1.851 0.911 0.828 1.000 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 6 3.428 1.939 0.209 0.286 0.600 0.600 CA 1.386 6 residues pruned to eliminate duplicates Z: 6 5.419 1.698 0.242 0.472 0.800 0.800 O 1.478 Z: 10 3.952 1.768 0.023 0.344 0.889 0.333 CB 0.971 Z: 11 21.513 1.845 0.976 0.858 1.000 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 16 8.094 1.748 0.214 0.344 0.800 0.600 CB 1.459 7 residues pruned to eliminate duplicates Z: 11 20.377 1.897 0.649 0.856 1.000 0.800 C 1.519 11 residues pruned to eliminate duplicates Z: 6 6.192 1.645 0.238 0.775 1.000 0.600 CB 1.067 Z: 11 5.024 1.745 0.417 0.286 0.700 0.300 CB 1.168 11 residues pruned to eliminate duplicates Z: 11 19.926 1.876 0.771 0.842 1.000 0.500 CB 1.413 12 residues pruned to eliminate duplicates Z: 17 14.246 1.867 0.530 0.422 1.000 0.500 CB 1.352 19 residues pruned to eliminate duplicates Z: 13 8.591 1.696 0.531 0.546 0.833 0.417 N 1.095 Z: 18 26.617 1.873 0.732 0.902 0.941 0.706 CA 1.509 18 residues pruned to eliminate duplicates Z: 14 4.816 1.597 0.123 0.359 0.846 0.462 N 1.024 25 residues pruned to eliminate duplicates Z: 14 8.167 1.792 0.377 0.387 0.923 0.538 CB 1.120 14 residues pruned to eliminate duplicates Z: 11 16.725 1.959 0.217 0.861 1.000 0.900 N 1.630 11 residues pruned to eliminate duplicates Z: 11 6.764 1.750 0.090 0.515 0.900 0.600 CB 1.228 8 residues pruned to eliminate duplicates Z: 16 18.675 1.815 0.616 0.856 1.000 0.733 CA 1.212 16 residues pruned to eliminate duplicates Z: 6 3.787 1.745 0.550 0.485 0.800 0.400 CB 0.795 6 residues pruned to eliminate duplicates Z: 7 3.022 1.372 0.266 0.318 0.833 0.333 CA 1.042 Z: 9 15.217 1.913 1.043 0.768 0.875 0.500 CB 1.241 9 residues pruned to eliminate duplicates Z: 6 4.182 1.454 0.679 0.559 0.600 0.600 CB 1.206 Z: 8 10.899 1.790 0.412 0.906 1.000 1.000 CA 1.160 8 residues pruned to eliminate duplicates Z: 8 13.534 1.910 0.566 0.799 1.000 1.000 CB 1.316 7 residues pruned to eliminate duplicates Z: 10 10.584 1.905 0.141 0.816 0.889 0.667 CB 1.387 10 residues pruned to eliminate duplicates Z: 6 7.389 1.262 0.928 0.819 1.000 0.800 C 1.030 Z: 6 3.213 1.272 0.809 0.283 0.800 0.400 C 0.997 Z: 10 9.676 2.114 0.214 0.363 1.000 0.444 CB 1.457 10 residues pruned to eliminate duplicates Z: 19 24.598 1.953 0.987 0.877 0.944 0.556 CB 1.148 19 residues pruned to eliminate duplicates Z: 8 7.947 1.889 0.610 0.900 1.000 0.857 CB 0.706 8 residues pruned to eliminate duplicates Z: 20 25.912 1.894 0.724 0.887 1.000 0.632 CA 1.313 19 residues pruned to eliminate duplicates Z: 15 24.337 1.905 0.848 0.866 1.000 0.429 CB 1.352 15 residues pruned to eliminate duplicates Z: 11 10.124 1.801 0.548 0.769 0.900 0.700 CB 1.005 6 1.261 1.562 0.101 0.502 0.800 0.600 CB 0.409 ? Z: 11 8.849 1.696 0.338 0.698 1.000 0.500 CB 1.029 8 residues pruned to eliminate duplicates Z: 8 3.656 1.386 0.297 0.549 0.714 0.714 N 1.026 6 residues pruned to eliminate duplicates Z: 26 15.449 1.723 0.448 0.552 0.880 0.680 CB 1.338 18 residues pruned to eliminate duplicates Z: 9 13.784 1.960 0.739 0.784 0.875 0.625 CB 1.273 9 residues pruned to eliminate duplicates Z: 6 5.260 1.639 0.559 0.560 1.000 0.800 CB 0.868 Z: 11 6.597 1.943 0.010 0.344 0.800 0.400 CA 1.574 11 residues pruned to eliminate duplicates Z: 9 8.488 1.750 0.443 0.853 0.875 0.750 CB 1.004 Z: 6 2.750 1.375 0.132 0.473 0.800 0.600 CB 1.015 Z: 9 9.092 1.749 0.218 0.664 1.000 0.750 N 1.296 7 residues pruned to eliminate duplicates Z: 6 7.278 1.965 0.128 0.888 1.000 1.000 CB 1.058 Z: 19 22.517 1.983 0.626 0.871 0.833 0.556 CB 1.441 19 residues pruned to eliminate duplicates Z: 9 3.762 1.401 0.307 0.311 0.875 0.375 CB 1.023 Z: 7 6.464 1.942 0.239 0.282 1.000 1.000 N 1.403 7 residues pruned to eliminate duplicates Z: 17 7.478 1.796 0.110 0.361 0.812 0.438 CB 1.341 17 residues pruned to eliminate duplicates Z: 17 20.720 1.959 0.762 0.850 0.812 0.500 CA 1.368 17 residues pruned to eliminate duplicates Z: 17 24.089 1.961 0.650 0.909 1.000 0.812 CA 1.321 16 residues pruned to eliminate duplicates Z: 15 25.686 2.187 0.685 0.873 1.000 0.643 CB 1.356 17 residues pruned to eliminate duplicates Z: 6 3.359 1.765 0.338 0.296 0.600 0.600 CB 1.332 Z: 17 7.541 1.742 0.328 0.451 0.750 0.438 CB 1.144 13 residues pruned to eliminate duplicates Z: 20 9.453 1.611 0.307 0.409 0.895 0.474 N 1.266 20 residues pruned to eliminate duplicates Z: 19 26.400 1.988 1.126 0.914 1.000 0.500 CB 1.042 19 residues pruned to eliminate duplicates Z: 8 6.505 1.624 0.391 0.855 0.857 0.571 CB 0.937 4 residues pruned to eliminate duplicates Z: 11 7.068 1.663 0.310 0.401 0.900 0.600 CB 1.265 11 residues pruned to eliminate duplicates Z: 20 27.208 2.009 0.407 0.943 1.000 0.895 CB 1.531 20 residues pruned to eliminate duplicates Z: 10 3.790 1.568 0.257 0.428 0.889 0.444 CA 0.777 Z: 10 7.542 1.840 0.518 0.375 0.889 0.556 CB 1.157 Z: 7 3.958 1.691 0.922 0.667 0.833 0.500 CB 0.511 7 residues pruned to eliminate duplicates Z: 21 15.528 1.831 0.528 0.563 0.850 0.450 N 1.373 25 residues pruned to eliminate duplicates Z: 7 5.937 1.511 0.692 0.822 0.833 0.833 CB 0.860 Z: 19 30.888 1.900 0.979 0.855 0.944 0.556 CA 1.513 19 residues pruned to eliminate duplicates Z: 16 22.440 1.856 0.684 0.865 0.933 0.733 CA 1.456 16 residues pruned to eliminate duplicates Z: 10 5.969 1.936 0.192 0.263 0.778 0.667 CB 1.454 10 residues pruned to eliminate duplicates Z: 19 25.849 2.033 0.644 0.917 0.944 0.667 CB 1.363 19 residues pruned to eliminate duplicates Z: 6 4.139 1.287 0.865 0.466 0.800 0.400 N 0.998 Z: 6 5.724 1.527 0.373 0.753 0.800 0.800 CB 1.219 Z: 8 6.195 1.498 0.813 0.479 0.714 0.429 CA 1.232 Z: 10 7.822 1.696 0.711 0.415 1.000 0.556 CA 0.982 9 residues pruned to eliminate duplicates Z: 9 15.544 2.113 0.399 0.806 0.875 0.875 CA 1.626 9 residues pruned to eliminate duplicates Z: 19 19.771 1.795 0.489 0.916 1.000 0.944 CA 1.231 19 residues pruned to eliminate duplicates Z: 9 6.224 1.833 -0.001 0.897 1.000 1.000 CB 0.861 9 residues pruned to eliminate duplicates Z: 6 3.704 1.592 0.097 0.561 1.000 0.600 CB 0.894 Z: 6 3.412 1.555 0.469 0.346 0.800 0.600 C 0.987 Z: 15 20.519 2.146 0.100 0.938 1.000 0.857 CB 1.615 15 residues pruned to eliminate duplicates Z: 7 5.700 1.715 0.398 0.674 0.833 0.833 N 0.992 Z: 6 5.699 1.569 0.248 0.651 1.000 0.600 O 1.131 Z: 6 4.654 1.554 1.092 0.340 0.800 0.400 N 0.952 Z: 17 20.050 1.931 0.254 0.866 1.000 0.688 CB 1.516 17 residues pruned to eliminate duplicates Z: 7 4.530 1.708 0.533 0.359 0.667 0.500 N 1.233 Z: 17 6.785 1.552 0.154 0.445 0.875 0.562 N 1.145 16 residues pruned to eliminate duplicates Z: 14 25.697 2.132 0.900 0.821 0.923 0.769 CB 1.444 14 residues pruned to eliminate duplicates Z: 10 11.671 1.724 0.916 0.857 0.889 0.889 CB 0.976 10 residues pruned to eliminate duplicates Z: 18 13.081 1.814 0.351 0.448 0.941 0.529 CB 1.451 18 residues pruned to eliminate duplicates Z: 7 7.218 1.711 0.331 0.643 1.000 0.667 N 1.132 7 residues pruned to eliminate duplicates Z: 8 5.438 1.406 0.257 0.831 1.000 0.714 CB 0.873 6 residues pruned to eliminate duplicates Z: 6 4.675 1.597 0.237 0.521 0.800 0.800 CA 1.296 6 residues pruned to eliminate duplicates Z: 6 2.565 1.431 0.477 0.294 0.800 0.600 CB 0.855 Z: 9 4.189 1.784 0.019 0.362 0.750 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 6 4.096 1.652 0.036 0.532 0.800 0.600 CB 1.297 Z: 6 2.780 1.063 0.134 0.814 1.000 0.800 N 0.785 Z: 11 5.459 1.743 0.358 0.531 0.600 0.500 N 1.179 11 residues pruned to eliminate duplicates Z: 6 2.897 1.557 -0.011 0.401 0.800 0.600 CB 1.167 Z: 8 4.437 1.807 0.188 0.447 0.714 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 8 11.064 1.942 0.707 0.589 0.857 0.286 N 1.352 8 residues pruned to eliminate duplicates Z: 10 5.611 1.694 0.756 0.368 0.667 0.222 CB 1.087 Z: 10 5.560 1.717 0.328 0.793 0.778 0.556 CB 0.808 10 residues pruned to eliminate duplicates Z: 15 6.304 1.602 0.787 0.309 0.786 0.500 CB 0.926 15 residues pruned to eliminate duplicates Z: 15 26.765 2.179 0.802 0.883 1.000 0.929 CB 1.317 15 residues pruned to eliminate duplicates Z: 6 2.787 1.620 0.150 0.671 0.800 0.800 CB 0.715 Z: 7 2.272 1.356 0.517 0.346 0.667 0.333 CA 0.800 Z: 6 4.452 1.656 0.334 0.289 0.800 0.800 O 1.428 Z: 9 13.418 1.951 0.561 0.874 1.000 0.875 CB 1.134 9 residues pruned to eliminate duplicates Z: 16 7.939 1.738 0.358 0.295 0.800 0.533 CB 1.365 14 residues pruned to eliminate duplicates Z: 6 2.578 1.590 0.777 0.747 0.800 0.600 CB 0.409 Z: 7 4.935 1.366 0.569 0.529 1.000 0.500 CA 0.913 Z: 20 8.180 1.694 0.501 0.244 0.684 0.368 CB 1.450 20 residues pruned to eliminate duplicates 6 1.866 1.454 0.071 0.389 0.600 0.400 N 1.004 ? Z: 11 10.033 1.723 0.462 0.599 0.800 0.700 CA 1.432 11 residues pruned to eliminate duplicates Z: 7 6.273 2.088 -0.282 0.612 1.000 0.667 CA 1.536 7 residues pruned to eliminate duplicates Z: 10 11.331 1.862 0.521 0.755 0.889 0.333 CB 1.195 10 residues pruned to eliminate duplicates Z: 6 2.801 1.615 0.418 0.487 0.600 0.600 CB 0.923 6 residues pruned to eliminate duplicates Z: 6 3.296 1.335 0.587 0.812 1.000 0.600 CB 0.530 6 1.430 1.071 0.030 0.462 1.000 0.600 C 0.603 ? Z: 16 11.204 1.839 0.405 0.459 0.867 0.533 N 1.348 17 residues pruned to eliminate duplicates Z: 17 9.185 1.847 0.188 0.364 0.812 0.625 CA 1.491 17 residues pruned to eliminate duplicates Z: 7 3.356 1.494 0.154 0.480 0.833 0.333 CB 0.973 6 0.760 1.333 0.153 0.387 1.000 0.800 CB 0.249 ? Z: 13 15.423 2.100 0.727 0.871 0.667 0.417 CB 1.343 13 residues pruned to eliminate duplicates Z: 9 3.385 1.575 0.430 0.294 0.750 0.375 CB 0.892 Z: 27 10.166 1.701 0.201 0.355 0.885 0.423 CB 1.290 29 residues pruned to eliminate duplicates Z: 18 30.947 2.044 1.048 0.920 0.882 0.529 CA 1.432 19 residues pruned to eliminate duplicates Z: 6 2.017 1.462 0.383 0.299 1.000 0.400 CB 0.558 Z: 6 3.909 1.564 0.696 0.687 1.000 0.800 CB 0.555 6 1.988 1.864 0.036 0.553 0.600 0.400 CB 0.729 ? Z: 16 11.273 1.768 0.284 0.885 1.000 0.867 CA 0.925 16 residues pruned to eliminate duplicates Z: 8 2.905 1.540 0.065 0.528 0.857 0.714 CB 0.760 Z: 6 2.229 1.390 0.246 0.295 0.800 0.600 CB 0.905 Z: 7 3.124 1.545 0.613 0.313 0.667 0.167 N 0.944 Z: 7 5.546 1.474 0.586 0.561 0.833 0.667 N 1.095 Z: 8 5.619 1.632 0.315 0.527 0.857 0.286 N 1.124 8 residues pruned to eliminate duplicates Z: 9 4.276 1.405 0.516 0.461 0.875 0.500 CB 0.844 Z: 6 3.071 1.496 0.190 0.468 0.800 0.400 C 0.997 Z: 8 4.812 1.699 0.903 0.344 0.714 0.286 CB 0.934 Z: 6 6.960 1.700 0.078 0.636 1.000 0.600 CA 1.495 6 residues pruned to eliminate duplicates Z: 7 2.979 1.338 0.091 0.284 1.000 0.833 CB 1.063 Z: 6 2.339 1.381 0.023 0.515 0.800 0.600 CB 0.912 Z: 10 5.278 1.834 0.092 0.318 0.778 0.556 CA 1.380 10 residues pruned to eliminate duplicates Z: 10 4.664 1.284 0.428 0.544 0.889 0.444 N 0.914 7 residues pruned to eliminate duplicates Z: 6 3.378 1.352 0.234 0.471 1.000 0.400 CB 0.932 Z: 12 2.965 1.466 0.184 0.299 0.818 0.545 CB 0.788 12 residues pruned to eliminate duplicates Z: 10 12.217 1.732 0.788 0.775 0.889 0.667 CA 1.160 10 residues pruned to eliminate duplicates Z: 7 5.134 1.846 -0.084 0.870 1.000 0.833 CA 0.905 7 residues pruned to eliminate duplicates Z: 12 13.222 1.955 0.657 0.633 0.818 0.727 CB 1.328 12 residues pruned to eliminate duplicates Z: 8 3.690 1.714 0.211 0.335 0.714 0.429 CB 1.126 6 1.467 1.494 0.472 0.560 0.800 0.600 CB 0.352 ? Z: 6 2.599 1.349 0.185 0.234 1.000 0.400 CB 0.990 Z: 11 6.364 1.581 0.319 0.482 0.900 0.500 CB 1.092 Z: 12 2.908 1.484 0.378 0.294 0.727 0.273 CB 0.743 7 1.589 1.313 0.230 0.305 0.667 0.333 CB 0.748 ? Z: 9 3.224 1.325 0.273 0.331 0.875 0.375 N 0.930 Z: 6 3.557 1.380 0.710 0.424 0.800 0.400 N 0.911 5 residues pruned to eliminate duplicates Z: 7 2.960 1.405 0.368 0.485 0.667 0.667 CB 0.958 Z: 8 5.937 1.825 0.128 0.477 0.857 0.571 N 1.301 8 residues pruned to eliminate duplicates Z: 14 5.854 1.528 0.426 0.514 0.769 0.538 N 0.955 7 residues pruned to eliminate duplicates Z: 14 5.582 1.539 0.459 0.292 0.692 0.308 O 1.257 Z: 16 20.514 1.991 0.654 0.846 1.000 0.667 CB 1.195 15 residues pruned to eliminate duplicates Z: 9 18.086 1.935 0.970 0.901 1.000 0.875 CB 1.197 10 residues pruned to eliminate duplicates Z: 11 14.435 1.891 0.688 0.615 0.900 0.700 CB 1.425 11 residues pruned to eliminate duplicates Z: 9 3.138 1.364 0.120 0.223 0.875 0.500 CA 1.147 6 1.257 1.179 0.235 0.299 0.800 0.400 CB 0.604 ? Z: 6 3.955 1.552 0.366 0.325 1.000 0.400 CB 1.012 Z: 6 3.264 1.592 -0.169 0.627 1.000 0.600 CB 0.979 Z: 7 6.110 1.627 0.719 0.414 0.833 0.500 CB 1.170 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.450 1.620 0.114 0.294 0.714 0.286 N 1.274 8 residues pruned to eliminate duplicates Z: 6 3.218 1.417 -0.012 0.429 1.000 0.800 O 1.107 6 residues pruned to eliminate duplicates Z: 7 8.766 1.861 0.094 0.656 1.000 0.667 CA 1.521 7 residues pruned to eliminate duplicates Z: 8 6.989 1.817 0.067 0.455 1.000 0.571 CB 1.426 8 residues pruned to eliminate duplicates Z: 8 8.350 1.785 0.183 0.641 1.000 0.714 N 1.309 9 residues pruned to eliminate duplicates Z: 11 16.140 2.022 0.217 0.845 1.000 0.700 CB 1.541 11 residues pruned to eliminate duplicates Z: 9 18.218 2.195 0.457 0.716 1.000 0.750 CB 1.657 9 residues pruned to eliminate duplicates Z: 8 18.866 2.158 0.370 0.836 1.000 0.714 CB 1.805 8 residues pruned to eliminate duplicates Z: 9 15.863 1.998 0.561 0.726 0.875 0.375 N 1.676 9 residues pruned to eliminate duplicates Z: 10 19.718 2.035 0.539 0.819 1.000 0.444 N 1.591 10 residues pruned to eliminate duplicates Z: 11 14.595 1.929 0.491 0.772 0.900 0.300 CB 1.402 11 residues pruned to eliminate duplicates Z: 12 9.398 1.799 0.293 0.608 0.818 0.636 N 1.343 12 residues pruned to eliminate duplicates Z: 11 12.264 1.943 0.506 0.659 0.800 0.400 CB 1.429 11 residues pruned to eliminate duplicates Z: 15 7.783 1.703 0.651 0.255 0.786 0.500 CB 1.248 15 residues pruned to eliminate duplicates Z: 17 7.417 1.728 0.592 0.269 0.812 0.312 CB 1.079 17 residues pruned to eliminate duplicates Z: 9 8.702 2.036 0.460 0.411 0.875 0.500 CB 1.298 9 residues pruned to eliminate duplicates Z: 10 8.862 1.928 0.645 0.391 0.889 0.667 CA 1.176 10 residues pruned to eliminate duplicates Z: 10 7.850 1.866 0.576 0.395 0.889 0.556 CA 1.119 10 residues pruned to eliminate duplicates Z: 10 6.584 1.927 0.138 0.422 0.889 0.556 CA 1.221 10 residues pruned to eliminate duplicates Z: 12 4.498 1.724 0.274 0.348 0.818 0.727 CB 0.890 11 residues pruned to eliminate duplicates Z: 15 22.080 1.981 0.632 0.828 1.000 0.786 CB 1.374 15 residues pruned to eliminate duplicates Z: 8 14.097 2.018 0.431 0.756 0.857 0.714 CA 1.714 8 residues pruned to eliminate duplicates Z: 20 27.225 1.946 0.922 0.760 1.000 0.737 CA 1.325 20 residues pruned to eliminate duplicates Z: 20 23.730 1.938 0.623 0.806 1.000 0.737 CA 1.325 20 residues pruned to eliminate duplicates Z: 20 27.142 1.929 0.983 0.792 0.947 0.474 CA 1.330 20 residues pruned to eliminate duplicates Z: 19 29.833 2.012 0.921 0.832 1.000 0.556 CA 1.366 19 residues pruned to eliminate duplicates Z: 18 26.679 1.981 0.769 0.845 1.000 0.765 CA 1.374 18 residues pruned to eliminate duplicates Z: 19 36.320 1.972 1.189 0.854 1.000 0.500 CB 1.465 19 residues pruned to eliminate duplicates Z: 13 17.263 1.901 1.060 0.732 0.833 0.500 CB 1.240 13 residues pruned to eliminate duplicates Z: 13 17.370 1.937 1.063 0.827 0.833 0.500 CB 1.134 13 residues pruned to eliminate duplicates Z: 21 27.754 1.906 0.981 0.774 1.000 0.550 CB 1.290 21 residues pruned to eliminate duplicates Z: 21 26.863 1.939 0.866 0.784 0.950 0.550 CA 1.361 21 residues pruned to eliminate duplicates Z: 14 18.100 1.970 0.956 0.803 0.769 0.692 CB 1.300 14 residues pruned to eliminate duplicates Z: 19 15.455 1.810 0.878 0.570 0.833 0.444 CB 1.202 19 residues pruned to eliminate duplicates Z: 20 28.424 1.954 0.963 0.818 0.947 0.579 CB 1.362 20 residues pruned to eliminate duplicates Z: 13 18.661 1.893 1.124 0.808 0.833 0.500 CB 1.229 13 residues pruned to eliminate duplicates Z: 20 33.436 1.954 0.992 0.885 1.000 0.526 CB 1.423 20 residues pruned to eliminate duplicates Z: 25 11.746 1.705 0.337 0.434 0.875 0.458 N 1.287 14 residues pruned to eliminate duplicates Z: 7 3.229 1.596 0.277 0.258 0.833 0.500 CA 1.024 7 residues pruned to eliminate duplicates Z: 18 11.717 1.819 0.332 0.435 0.882 0.471 N 1.422 18 residues pruned to eliminate duplicates Z: 21 14.071 1.867 0.298 0.435 0.950 0.450 CB 1.461 21 residues pruned to eliminate duplicates Z: 21 11.307 1.803 0.201 0.432 0.950 0.450 CB 1.320 18 residues pruned to eliminate duplicates Z: 7 4.004 1.490 0.305 0.363 1.000 0.500 CA 0.974 7 residues pruned to eliminate duplicates Z: 22 13.351 1.785 0.527 0.298 1.000 0.381 CB 1.340 20 residues pruned to eliminate duplicates Z: 6 7.110 1.629 0.799 0.474 1.000 0.400 CA 1.114 6 residues pruned to eliminate duplicates Z: 20 14.800 1.832 0.519 0.412 0.947 0.474 CB 1.412 20 residues pruned to eliminate duplicates Z: 21 11.873 1.835 0.274 0.407 0.900 0.450 CB 1.391 21 residues pruned to eliminate duplicates Z: 20 13.379 1.824 0.422 0.405 0.895 0.421 CB 1.461 20 residues pruned to eliminate duplicates Z: 18 9.597 1.750 0.263 0.393 0.882 0.529 N 1.336 18 residues pruned to eliminate duplicates Z: 21 13.619 1.827 0.436 0.359 0.950 0.550 CB 1.422 21 residues pruned to eliminate duplicates Z: 23 11.927 1.726 0.400 0.377 0.909 0.500 N 1.319 23 residues pruned to eliminate duplicates Z: 10 11.693 1.905 0.396 0.684 1.000 0.889 CB 1.238 10 residues pruned to eliminate duplicates Z: 8 15.620 2.054 0.581 0.764 1.000 0.857 CA 1.438 8 residues pruned to eliminate duplicates Z: 10 14.788 1.907 0.492 0.878 1.000 0.889 CB 1.257 10 residues pruned to eliminate duplicates Z: 12 10.894 1.824 0.764 0.568 0.909 0.455 CB 1.051 9 residues pruned to eliminate duplicates Z: 9 16.477 2.004 0.947 0.781 0.875 0.625 CB 1.333 9 residues pruned to eliminate duplicates Z: 10 15.039 1.942 0.511 0.790 1.000 0.556 CA 1.324 10 residues pruned to eliminate duplicates Z: 11 18.274 1.812 0.960 0.791 1.000 0.700 CB 1.261 13 residues pruned to eliminate duplicates Z: 10 20.307 1.892 0.868 0.890 1.000 0.778 CB 1.378 9 residues pruned to eliminate duplicates Z: 10 19.942 1.910 1.045 0.861 0.889 0.667 CB 1.407 12 residues pruned to eliminate duplicates Z: 10 8.934 1.762 0.289 0.924 1.000 1.000 CB 0.921 10 residues pruned to eliminate duplicates Z: 10 7.800 1.797 0.154 0.901 1.000 1.000 CB 0.895 10 residues pruned to eliminate duplicates Z: 10 10.272 1.787 0.404 0.889 1.000 0.889 CB 0.983 10 residues pruned to eliminate duplicates Z: 8 7.670 1.871 0.427 0.874 1.000 0.857 CB 0.790 8 residues pruned to eliminate duplicates Z: 11 6.043 1.754 0.331 0.758 1.000 0.700 CB 0.650 11 residues pruned to eliminate duplicates Z: 6 5.198 1.893 0.591 0.831 1.000 0.600 CB 0.580 6 residues pruned to eliminate duplicates Z: 9 9.044 1.889 0.430 0.846 1.000 0.875 CB 0.879 9 residues pruned to eliminate duplicates Z: 10 8.271 1.803 0.523 0.860 1.000 0.778 CB 0.738 10 residues pruned to eliminate duplicates Z: 9 8.878 1.973 0.451 0.624 0.750 0.375 CB 1.301 9 residues pruned to eliminate duplicates Z: 16 21.424 2.131 0.733 0.766 0.933 0.800 CB 1.268 16 residues pruned to eliminate duplicates Z: 12 8.861 1.942 0.378 0.486 0.909 0.636 CB 1.114 10 residues pruned to eliminate duplicates Z: 16 23.915 2.086 0.791 0.831 1.000 0.533 CB 1.241 18 residues pruned to eliminate duplicates Z: 15 29.539 2.205 0.997 0.856 0.929 0.571 CB 1.424 16 residues pruned to eliminate duplicates Z: 13 23.962 2.136 0.851 0.826 0.917 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 16 22.556 2.052 0.820 0.839 0.933 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 19 18.414 1.984 0.687 0.665 0.833 0.444 CB 1.335 19 residues pruned to eliminate duplicates Z: 18 18.677 2.066 0.621 0.709 0.882 0.529 CB 1.269 18 residues pruned to eliminate duplicates Z: 17 17.447 2.077 0.655 0.694 0.812 0.375 CB 1.308 17 residues pruned to eliminate duplicates Z: 15 25.895 2.192 0.817 0.830 0.929 0.571 CB 1.407 15 residues pruned to eliminate duplicates Z: 15 25.620 2.041 1.001 0.848 1.000 0.643 CB 1.243 15 residues pruned to eliminate duplicates Z: 16 21.789 2.110 0.815 0.773 0.933 0.600 CB 1.236 16 residues pruned to eliminate duplicates Z: 14 8.353 1.609 0.693 0.536 0.692 0.231 CB 1.187 6 residues pruned to eliminate duplicates Z: 7 11.140 1.655 0.797 0.738 1.000 0.667 CB 1.234 7 residues pruned to eliminate duplicates Z: 10 4.253 1.754 0.046 0.376 0.778 0.333 CB 1.135 Z: 11 10.539 1.913 0.498 0.700 0.900 0.600 CA 1.077 21 residues pruned to eliminate duplicates Z: 9 12.178 1.986 0.616 0.829 0.875 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 11 10.084 1.967 0.642 0.709 0.800 0.500 CA 1.020 11 residues pruned to eliminate duplicates Z: 10 8.396 1.920 0.885 0.729 0.778 0.556 CB 0.809 10 residues pruned to eliminate duplicates Z: 6 7.425 2.072 0.812 0.694 0.800 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 12 6.713 1.866 0.290 0.618 0.727 0.455 CA 1.033 12 residues pruned to eliminate duplicates Z: 11 6.896 1.966 0.179 0.575 0.800 0.500 CB 1.094 11 residues pruned to eliminate duplicates Z: 12 17.301 1.842 0.503 0.772 1.000 0.727 CB 1.481 12 residues pruned to eliminate duplicates Z: 12 19.861 1.837 0.806 0.835 0.909 0.818 CB 1.487 12 residues pruned to eliminate duplicates Z: 11 21.810 1.930 0.665 0.773 1.000 0.500 CB 1.685 11 residues pruned to eliminate duplicates Z: 10 17.064 1.911 0.692 0.818 0.889 0.444 C 1.502 10 residues pruned to eliminate duplicates Z: 12 16.970 1.839 0.767 0.627 0.909 0.545 C 1.537 12 residues pruned to eliminate duplicates Z: 11 22.855 1.922 0.744 0.858 1.000 0.500 C 1.588 11 residues pruned to eliminate duplicates Z: 9 22.207 1.952 1.047 0.799 1.000 0.500 CB 1.512 9 residues pruned to eliminate duplicates Z: 12 21.814 1.848 0.877 0.837 1.000 0.545 CB 1.419 12 residues pruned to eliminate duplicates Z: 11 18.875 1.796 0.978 0.732 1.000 0.700 CB 1.364 11 residues pruned to eliminate duplicates Z: 17 28.228 2.020 0.812 0.893 0.938 0.750 CA 1.476 17 residues pruned to eliminate duplicates Z: 18 22.483 1.930 0.602 0.892 1.000 0.706 CA 1.267 18 residues pruned to eliminate duplicates Z: 12 6.303 1.607 0.553 0.463 0.727 0.364 CA 1.087 12 residues pruned to eliminate duplicates Z: 13 7.225 1.632 0.740 0.503 0.750 0.500 CB 0.976 13 residues pruned to eliminate duplicates Z: 14 20.647 1.980 0.787 0.753 0.923 0.692 CA 1.399 14 residues pruned to eliminate duplicates Z: 13 27.134 2.118 0.727 0.874 1.000 0.917 CA 1.559 13 residues pruned to eliminate duplicates Z: 15 26.209 2.019 0.714 0.836 1.000 0.857 CA 1.515 18 residues pruned to eliminate duplicates Z: 19 23.824 1.869 0.755 0.863 0.944 0.667 CA 1.330 16 residues pruned to eliminate duplicates Z: 14 19.694 1.785 1.110 0.729 0.846 0.462 CA 1.395 14 residues pruned to eliminate duplicates Z: 16 24.141 1.964 0.917 0.782 0.867 0.400 N 1.490 16 residues pruned to eliminate duplicates Z: 15 30.370 2.032 1.047 0.825 0.929 0.786 CA 1.585 15 residues pruned to eliminate duplicates Z: 16 22.530 1.943 1.131 0.804 0.733 0.400 CA 1.470 16 residues pruned to eliminate duplicates Z: 16 20.080 1.918 0.795 0.833 0.800 0.467 CA 1.412 16 residues pruned to eliminate duplicates Z: 15 25.696 1.987 0.906 0.875 0.929 0.571 CA 1.420 15 residues pruned to eliminate duplicates Z: 8 5.271 1.870 0.310 0.505 0.857 0.429 CA 0.944 8 residues pruned to eliminate duplicates Z: 24 18.712 1.767 0.612 0.653 0.826 0.522 CB 1.439 24 residues pruned to eliminate duplicates Z: 15 16.408 1.884 0.621 0.711 0.786 0.643 CA 1.510 15 residues pruned to eliminate duplicates Z: 7 5.721 1.839 0.227 0.816 0.833 0.833 CB 0.944 7 residues pruned to eliminate duplicates Z: 8 5.891 1.813 0.257 0.658 0.857 0.286 CB 0.985 7 residues pruned to eliminate duplicates Z: 10 7.807 1.765 0.133 0.808 0.889 0.778 CB 1.119 10 residues pruned to eliminate duplicates Z: 10 9.678 1.768 0.298 0.853 1.000 0.667 CB 1.039 10 residues pruned to eliminate duplicates Z: 9 11.870 1.807 0.470 0.866 1.000 0.750 CB 1.156 9 residues pruned to eliminate duplicates Z: 10 13.030 1.786 0.691 0.807 1.000 0.667 CB 1.101 10 residues pruned to eliminate duplicates Z: 10 12.205 1.774 0.619 0.848 1.000 0.778 CB 1.051 10 residues pruned to eliminate duplicates Z: 7 9.710 1.791 0.612 0.823 0.833 0.667 CA 1.245 7 residues pruned to eliminate duplicates Z: 20 12.367 1.881 0.327 0.460 0.842 0.421 CB 1.406 20 residues pruned to eliminate duplicates Z: 17 15.167 1.848 0.614 0.493 0.938 0.438 N 1.365 12 residues pruned to eliminate duplicates Z: 10 15.266 1.952 0.716 0.665 0.889 0.556 CB 1.467 10 residues pruned to eliminate duplicates Z: 19 14.762 1.920 0.486 0.499 0.889 0.444 CB 1.373 19 residues pruned to eliminate duplicates Z: 24 14.514 1.821 0.626 0.495 0.783 0.478 N 1.313 24 residues pruned to eliminate duplicates Z: 24 12.135 1.836 0.409 0.383 0.826 0.435 CB 1.341 24 residues pruned to eliminate duplicates Z: 12 15.623 1.968 0.699 0.587 0.909 0.545 CA 1.425 12 residues pruned to eliminate duplicates Z: 12 14.683 2.006 0.522 0.564 0.909 0.545 N 1.499 12 residues pruned to eliminate duplicates Z: 23 14.024 1.768 0.476 0.552 0.818 0.545 CA 1.332 23 residues pruned to eliminate duplicates Z: 19 14.279 1.879 0.415 0.526 0.944 0.778 N 1.306 25 residues pruned to eliminate duplicates Z: 6 2.219 1.362 0.526 0.289 0.800 0.200 CA 0.756 6 residues pruned to eliminate duplicates Z: 22 13.388 1.850 0.364 0.485 0.857 0.476 CB 1.371 19 residues pruned to eliminate duplicates Z: 6 4.360 1.397 0.586 0.473 1.000 0.800 CB 0.905 6 residues pruned to eliminate duplicates Z: 20 16.489 1.909 0.395 0.538 0.947 0.474 CB 1.444 20 residues pruned to eliminate duplicates Z: 23 18.269 1.890 0.577 0.497 0.909 0.591 CA 1.441 23 residues pruned to eliminate duplicates Z: 8 8.807 1.783 0.960 0.465 0.714 0.429 N 1.382 7 residues pruned to eliminate duplicates Z: 7 8.444 1.828 0.748 0.515 0.833 0.333 CB 1.276 7 residues pruned to eliminate duplicates Z: 8 9.990 1.797 0.956 0.579 0.857 0.286 CB 1.162 8 residues pruned to eliminate duplicates Z: 7 6.631 1.798 0.948 0.579 0.833 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 10 8.448 1.803 0.875 0.483 0.778 0.222 CB 1.089 10 residues pruned to eliminate duplicates Z: 6 2.003 1.717 -0.001 0.280 0.600 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 15 2.230 1.611 0.183 0.169 0.500 0.429 CB 0.935 15 residues pruned to eliminate duplicates Z: 12 2.912 1.660 0.128 0.130 0.727 0.364 CB 1.024 12 residues pruned to eliminate duplicates Z: 16 3.956 1.689 0.313 0.287 0.600 0.467 CB 0.976 16 residues pruned to eliminate duplicates Z: 6 2.632 1.670 0.192 0.349 0.600 0.200 CB 1.159 6 residues pruned to eliminate duplicates Z: 9 5.725 1.562 0.462 0.522 0.750 0.375 CB 1.158 9 residues pruned to eliminate duplicates Z: 19 6.963 1.792 0.190 0.278 0.722 0.389 CB 1.370 19 residues pruned to eliminate duplicates Z: 20 8.213 1.846 0.111 0.324 0.842 0.474 CB 1.324 20 residues pruned to eliminate duplicates Z: 16 6.462 1.833 0.198 0.371 0.667 0.467 CB 1.309 16 residues pruned to eliminate duplicates Z: 18 9.994 1.813 0.241 0.406 0.882 0.471 CB 1.348 18 residues pruned to eliminate duplicates Z: 9 4.928 1.652 0.192 0.490 0.875 0.500 CB 1.022 9 residues pruned to eliminate duplicates Z: 17 6.581 1.786 0.033 0.442 0.750 0.438 CB 1.263 17 residues pruned to eliminate duplicates Z: 18 8.785 1.772 0.246 0.464 0.765 0.471 CB 1.308 18 residues pruned to eliminate duplicates Z: 13 6.226 1.763 0.095 0.414 0.833 0.333 CB 1.222 13 residues pruned to eliminate duplicates Z: 10 7.104 1.933 0.125 0.332 0.889 0.444 CB 1.473 10 residues pruned to eliminate duplicates Z: 17 8.110 1.801 0.186 0.416 0.875 0.500 CB 1.184 18 residues pruned to eliminate duplicates Z: 6 4.439 1.654 0.386 0.426 1.000 0.200 CB 0.935 6 residues pruned to eliminate duplicates Z: 6 3.721 1.416 0.245 0.490 1.000 0.600 N 0.953 Z: 6 3.270 1.331 0.286 0.479 1.000 0.600 N 0.873 6 residues pruned to eliminate duplicates Z: 9 5.675 1.479 0.560 0.441 0.875 0.250 CA 1.056 6 residues pruned to eliminate duplicates Z: 7 8.062 1.594 0.687 0.607 0.833 0.333 CA 1.327 8 residues pruned to eliminate duplicates Z: 6 5.679 1.598 0.410 0.639 1.000 0.600 N 0.989 7 residues pruned to eliminate duplicates Z: 13 16.508 1.786 0.484 0.844 0.917 0.750 CB 1.459 12 residues pruned to eliminate duplicates Z: 10 13.483 1.735 0.282 0.884 1.000 0.889 CA 1.460 10 residues pruned to eliminate duplicates Z: 11 10.036 1.978 0.115 0.690 0.900 0.500 CB 1.344 11 residues pruned to eliminate duplicates Z: 14 18.644 2.032 0.647 0.764 0.846 0.692 CB 1.444 14 residues pruned to eliminate duplicates Z: 19 20.243 2.078 0.199 0.776 0.944 0.778 CB 1.589 19 residues pruned to eliminate duplicates Z: 15 23.301 2.201 0.388 0.893 0.929 0.786 CB 1.576 15 residues pruned to eliminate duplicates Z: 18 30.628 2.136 0.572 0.820 1.000 0.706 CB 1.676 18 residues pruned to eliminate duplicates Z: 17 30.411 2.145 0.702 0.805 1.000 0.688 CB 1.596 17 residues pruned to eliminate duplicates Z: 18 31.398 2.150 0.758 0.903 0.941 0.706 CB 1.526 18 residues pruned to eliminate duplicates Z: 19 29.182 2.109 0.725 0.812 1.000 0.722 CB 1.441 19 residues pruned to eliminate duplicates Z: 18 29.790 2.136 0.649 0.814 1.000 0.824 CB 1.561 18 residues pruned to eliminate duplicates Z: 21 25.928 2.026 0.613 0.729 1.000 0.700 CB 1.444 21 residues pruned to eliminate duplicates Z: 16 41.927 2.218 1.154 0.863 1.000 0.533 CB 1.662 17 residues pruned to eliminate duplicates Z: 20 32.659 2.020 0.851 0.924 1.000 0.684 CB 1.407 19 residues pruned to eliminate duplicates Z: 17 36.627 2.190 0.954 0.905 0.938 0.688 CB 1.625 17 residues pruned to eliminate duplicates Z: 17 31.368 2.162 0.976 0.815 0.938 0.625 CB 1.489 17 residues pruned to eliminate duplicates Z: 18 29.268 2.108 0.761 0.864 1.000 0.706 CB 1.402 18 residues pruned to eliminate duplicates Z: 7 9.179 1.829 0.256 0.827 1.000 0.833 CB 1.229 7 residues pruned to eliminate duplicates Z: 20 27.356 2.025 0.718 0.874 0.947 0.526 CB 1.386 20 residues pruned to eliminate duplicates Z: 7 8.315 1.941 0.731 0.275 1.000 0.500 N 1.303 8 residues pruned to eliminate duplicates Z: 7 3.990 1.435 0.543 0.390 0.833 0.667 CB 0.992 7 residues pruned to eliminate duplicates Z: 13 7.133 1.977 0.278 0.447 0.750 0.417 CB 1.148 13 residues pruned to eliminate duplicates Z: 13 15.124 1.986 0.669 0.860 0.917 0.667 CB 1.056 12 residues pruned to eliminate duplicates Z: 13 10.126 1.905 0.387 0.773 0.917 0.583 CB 0.948 13 residues pruned to eliminate duplicates Z: 14 10.777 1.926 0.353 0.765 0.846 0.615 CB 1.071 14 residues pruned to eliminate duplicates Z: 13 12.880 1.973 0.500 0.689 0.917 0.500 CB 1.152 13 residues pruned to eliminate duplicates Z: 15 10.121 1.900 0.537 0.691 0.786 0.500 CB 0.990 15 residues pruned to eliminate duplicates Z: 12 12.906 2.012 0.637 0.650 0.909 0.545 CB 1.130 12 residues pruned to eliminate duplicates Z: 13 11.666 1.983 0.686 0.825 0.750 0.500 CB 1.014 13 residues pruned to eliminate duplicates Z: 7 11.517 1.930 0.288 0.850 1.000 0.667 CB 1.401 7 residues pruned to eliminate duplicates Z: 8 7.714 1.716 0.564 0.612 0.714 0.429 CB 1.368 8 residues pruned to eliminate duplicates Z: 9 10.431 1.783 0.530 0.666 0.750 0.500 N 1.546 9 residues pruned to eliminate duplicates Z: 17 13.604 1.986 0.461 0.401 1.000 0.625 CB 1.300 32 residues pruned to eliminate duplicates Z: 7 5.295 1.513 0.294 0.502 1.000 0.500 CA 1.102 7 residues pruned to eliminate duplicates Z: 18 11.234 1.891 0.445 0.418 0.882 0.471 CB 1.231 18 residues pruned to eliminate duplicates Z: 6 6.356 1.838 0.197 0.351 1.000 0.600 CB 1.519 6 residues pruned to eliminate duplicates Z: 17 10.408 1.955 0.333 0.317 0.875 0.562 CB 1.398 17 residues pruned to eliminate duplicates Z: 20 9.163 1.826 0.289 0.295 0.895 0.474 CB 1.256 20 residues pruned to eliminate duplicates Z: 16 12.245 2.018 0.423 0.333 1.000 0.467 CB 1.322 16 residues pruned to eliminate duplicates Z: 17 12.463 1.956 0.428 0.419 1.000 0.625 CB 1.214 17 residues pruned to eliminate duplicates Z: 14 11.141 2.006 0.457 0.421 0.846 0.538 CB 1.357 14 residues pruned to eliminate duplicates Z: 16 15.252 2.001 0.522 0.421 1.000 0.733 CB 1.404 17 residues pruned to eliminate duplicates 282 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 8 E: 8 F: 10 G: 19 H: 28 I: 10 J: 10 K: 15 L: 11 M: 19 N: 10 O: 23 P: 23 Q: 7 R: 22 S: 19 T: 16 CC for partial structure against native data = 22.13 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.437, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3233 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 623 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.153 1.806 0.297 0.351 1.000 0.333 N 1.261 B: 18 22.728 2.137 0.357 0.891 0.941 0.941 CB 1.452 C: 11 7.768 1.911 0.157 0.406 0.900 0.300 CB 1.361 D: 7 11.368 1.874 0.265 0.809 1.000 0.667 CA 1.495 E: 11 13.481 2.117 0.183 0.833 0.800 0.800 CB 1.595 11 residues pruned to eliminate duplicates F: 18 25.596 1.981 0.657 0.896 1.000 0.882 CA 1.354 G: 14 6.734 1.724 0.336 0.380 0.923 0.462 CB 0.998 13 residues pruned to eliminate duplicates H: 19 24.980 2.039 0.429 0.926 1.000 0.889 CA 1.417 17 residues pruned to eliminate duplicates I: 9 2.539 1.592 0.458 0.247 0.500 0.375 N 1.035 J: 9 13.054 2.063 -0.032 0.914 1.000 0.875 CB 1.635 8 residues pruned to eliminate duplicates K: 10 14.137 2.073 0.468 0.677 0.889 0.667 CB 1.480 L: 18 22.414 2.111 0.338 0.934 1.000 0.941 CB 1.342 19 residues pruned to eliminate duplicates M: 13 11.952 1.929 0.119 0.779 0.917 0.667 CB 1.363 13 residues pruned to eliminate duplicates N: 15 18.126 1.953 0.523 0.874 1.000 0.929 CB 1.186 O: 19 24.875 2.113 0.332 0.868 0.889 0.722 CB 1.713 19 residues pruned to eliminate duplicates P: 10 7.617 1.785 -0.156 0.840 1.000 0.556 CB 1.258 8 residues pruned to eliminate duplicates Q: 19 27.718 2.098 0.640 0.886 0.944 0.611 CB 1.451 18 residues pruned to eliminate duplicates R: 11 11.318 1.940 0.211 0.739 0.900 0.400 CB 1.366 10 residues pruned to eliminate duplicates S: 18 28.332 1.980 0.685 0.883 1.000 0.765 CA 1.490 T: 6 5.667 1.971 0.116 0.617 0.800 0.600 CB 1.289 U: 17 26.701 2.093 0.633 0.890 1.000 0.812 CA 1.405 18 residues pruned to eliminate duplicates V: 7 4.529 1.719 0.405 0.399 0.833 0.500 CB 1.022 7 residues pruned to eliminate duplicates W: 8 14.648 2.032 0.280 0.906 1.000 0.714 CA 1.515 8 residues pruned to eliminate duplicates X: 16 22.690 1.857 0.869 0.826 0.867 0.400 CA 1.469 16 residues pruned to eliminate duplicates Y: 33 12.986 1.621 0.477 0.375 0.844 0.500 N 1.300 Z: 10 9.975 2.030 0.383 0.714 0.778 0.333 N 1.254 10 residues pruned to eliminate duplicates Z: 8 5.776 1.805 0.000 0.550 0.857 0.857 CB 1.344 Z: 9 13.092 1.951 0.457 0.737 1.000 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 8 7.142 1.835 0.175 0.664 0.857 0.714 N 1.255 7 residues pruned to eliminate duplicates Z: 16 25.090 2.062 0.765 0.852 1.000 0.800 CB 1.316 15 residues pruned to eliminate duplicates Z: 10 3.919 1.688 0.508 0.400 0.667 0.556 CB 0.855 Z: 7 6.209 1.796 0.533 0.406 0.833 0.667 CB 1.220 8 residues pruned to eliminate duplicates Z: 12 13.784 1.778 0.438 0.857 1.000 0.818 CB 1.197 Z: 21 28.219 1.913 0.864 0.866 1.000 0.550 CB 1.295 19 residues pruned to eliminate duplicates Z: 8 6.354 1.618 0.262 0.449 1.000 0.714 N 1.239 Z: 17 27.303 2.192 0.622 0.914 0.938 0.750 CB 1.448 18 residues pruned to eliminate duplicates Z: 19 23.453 1.882 0.621 0.922 1.000 0.889 CA 1.275 18 residues pruned to eliminate duplicates Z: 10 18.518 1.929 0.976 0.878 1.000 0.778 CB 1.175 Z: 7 11.672 1.789 0.567 0.876 1.000 1.000 CB 1.236 5 residues pruned to eliminate duplicates Z: 6 9.564 1.984 0.465 0.498 1.000 0.600 CA 1.475 Z: 13 18.594 1.974 0.412 0.880 1.000 0.750 CA 1.396 15 residues pruned to eliminate duplicates Z: 8 9.761 1.947 0.303 0.721 0.857 0.714 CB 1.389 Z: 12 20.997 2.092 1.088 0.779 0.909 0.545 CB 1.247 Z: 12 10.959 1.707 0.458 0.757 0.909 0.727 CB 1.162 12 residues pruned to eliminate duplicates Z: 11 5.437 1.679 0.097 0.419 0.900 0.500 CB 1.129 11 residues pruned to eliminate duplicates Z: 18 21.974 1.921 0.665 0.858 0.882 0.588 CB 1.390 18 residues pruned to eliminate duplicates Z: 20 26.155 2.072 0.420 0.839 0.947 0.737 CB 1.608 20 residues pruned to eliminate duplicates Z: 10 14.627 1.835 0.808 0.850 0.889 0.778 CB 1.224 10 residues pruned to eliminate duplicates Z: 9 9.617 1.839 0.417 0.868 0.875 0.875 CB 1.090 9 residues pruned to eliminate duplicates Z: 11 13.533 1.881 0.226 0.863 1.000 0.600 CB 1.360 9 residues pruned to eliminate duplicates Z: 11 14.434 1.793 0.787 0.880 0.900 0.500 CA 1.147 11 residues pruned to eliminate duplicates Z: 19 23.350 1.896 0.761 0.903 0.833 0.722 CB 1.410 19 residues pruned to eliminate duplicates Z: 6 3.573 1.706 -0.309 0.584 1.000 0.800 O 1.249 Z: 19 28.411 2.092 0.766 0.889 0.889 0.611 CB 1.469 19 residues pruned to eliminate duplicates Z: 20 21.725 2.024 0.507 0.858 0.895 0.579 CB 1.345 20 residues pruned to eliminate duplicates Z: 14 23.249 1.947 0.695 0.916 1.000 0.769 CB 1.379 14 residues pruned to eliminate duplicates Z: 11 4.111 1.553 0.247 0.342 0.800 0.400 CB 0.997 Z: 8 5.702 1.715 0.107 0.503 0.857 0.429 CB 1.321 7 residues pruned to eliminate duplicates Z: 6 3.566 1.574 -0.005 0.712 0.800 0.800 N 1.051 6 residues pruned to eliminate duplicates Z: 6 3.404 1.548 -0.019 0.567 0.800 0.800 N 1.175 Z: 16 9.776 1.985 0.378 0.317 1.000 0.600 CB 1.130 12 residues pruned to eliminate duplicates Z: 8 7.747 1.796 0.250 0.691 1.000 0.714 CB 1.095 Z: 15 18.784 2.020 0.675 0.793 0.929 0.571 CB 1.236 15 residues pruned to eliminate duplicates Z: 16 16.467 1.723 0.503 0.859 0.933 0.733 N 1.295 15 residues pruned to eliminate duplicates Z: 20 29.866 1.927 0.935 0.901 0.947 0.632 CB 1.385 20 residues pruned to eliminate duplicates Z: 10 11.993 1.879 0.149 0.790 1.000 0.444 CB 1.435 10 residues pruned to eliminate duplicates Z: 11 4.062 1.720 0.317 0.327 0.700 0.500 CB 0.980 Z: 15 19.688 2.006 0.844 0.768 1.000 0.571 CB 1.122 15 residues pruned to eliminate duplicates Z: 19 16.962 1.870 0.298 0.908 1.000 0.833 CA 1.170 20 residues pruned to eliminate duplicates Z: 6 6.672 1.762 0.966 0.775 0.800 0.400 CA 0.845 7 residues pruned to eliminate duplicates Z: 10 12.126 2.003 0.427 0.729 0.889 0.778 CB 1.294 10 residues pruned to eliminate duplicates Z: 7 4.538 1.229 0.942 0.640 0.833 0.500 C 0.817 Z: 12 13.956 1.715 0.568 0.756 0.909 0.727 CB 1.370 12 residues pruned to eliminate duplicates Z: 16 17.554 1.793 0.479 0.862 0.933 0.867 CA 1.345 16 residues pruned to eliminate duplicates Z: 10 7.793 1.942 0.055 0.597 0.889 0.667 CB 1.299 8 residues pruned to eliminate duplicates Z: 20 31.707 2.075 0.923 0.898 1.000 0.684 CB 1.304 20 residues pruned to eliminate duplicates Z: 7 9.611 1.805 0.287 0.728 1.000 0.500 CA 1.375 7 residues pruned to eliminate duplicates Z: 10 14.519 1.731 0.968 0.860 0.889 0.556 CB 1.175 10 residues pruned to eliminate duplicates Z: 8 18.298 1.933 0.552 0.884 1.000 0.857 O 1.665 11 residues pruned to eliminate duplicates Z: 17 9.129 1.728 0.213 0.464 0.812 0.500 CB 1.390 Z: 15 7.805 1.783 0.161 0.380 0.857 0.357 CB 1.336 15 residues pruned to eliminate duplicates Z: 6 2.333 1.580 0.415 0.505 0.800 0.800 N 0.580 Z: 14 25.742 2.092 0.731 0.831 1.000 0.692 CB 1.482 15 residues pruned to eliminate duplicates Z: 12 2.945 1.719 0.138 0.250 0.727 0.273 CB 0.833 Z: 6 9.061 1.627 0.661 0.858 1.000 1.000 CB 1.104 Z: 18 23.242 1.908 0.639 0.861 0.882 0.588 CA 1.501 18 residues pruned to eliminate duplicates Z: 6 2.894 1.621 0.061 0.496 0.800 0.400 CB 0.945 Z: 6 3.145 1.174 0.607 0.835 1.000 0.800 CB 0.558 Z: 19 21.955 1.841 0.665 0.873 0.944 0.833 CB 1.302 18 residues pruned to eliminate duplicates Z: 11 13.882 1.838 0.313 0.887 0.900 0.700 CB 1.458 12 residues pruned to eliminate duplicates Z: 12 12.378 1.903 0.690 0.804 0.909 0.545 CB 0.979 12 residues pruned to eliminate duplicates Z: 13 22.643 2.160 0.517 0.832 1.000 0.750 CB 1.497 13 residues pruned to eliminate duplicates Z: 9 6.044 1.695 0.020 0.519 1.000 0.375 CA 1.213 9 residues pruned to eliminate duplicates Z: 12 12.143 1.686 0.588 0.790 1.000 0.818 CB 1.060 12 residues pruned to eliminate duplicates Z: 10 11.094 1.826 -0.012 0.908 1.000 0.889 CB 1.455 10 residues pruned to eliminate duplicates Z: 12 9.264 1.716 -0.083 0.853 1.000 0.727 CB 1.312 12 residues pruned to eliminate duplicates Z: 8 11.174 1.967 0.092 0.786 1.000 0.714 CB 1.529 6 residues pruned to eliminate duplicates Z: 18 6.792 1.783 0.222 0.326 0.824 0.471 CB 1.110 18 residues pruned to eliminate duplicates Z: 20 21.782 1.898 0.451 0.922 1.000 0.895 CA 1.276 20 residues pruned to eliminate duplicates Z: 7 4.057 1.508 0.552 0.370 0.667 0.500 CA 1.219 Z: 7 4.789 1.773 0.196 0.568 0.833 0.500 CB 1.036 7 residues pruned to eliminate duplicates Z: 17 23.488 2.037 0.828 0.852 0.875 0.562 CB 1.334 17 residues pruned to eliminate duplicates Z: 7 3.293 1.765 -0.020 0.527 0.833 0.500 CB 0.907 Z: 7 4.785 1.571 0.914 0.247 0.667 0.667 CA 1.305 Z: 10 15.888 2.127 0.605 0.754 1.000 0.556 CB 1.237 10 residues pruned to eliminate duplicates Z: 7 4.822 1.759 0.995 0.342 0.667 0.333 CA 0.999 8 residues pruned to eliminate duplicates Z: 7 5.490 1.876 0.294 0.735 0.833 0.833 CB 0.897 Z: 6 15.090 1.911 0.832 0.793 1.000 0.800 CB 1.492 6 residues pruned to eliminate duplicates Z: 16 11.873 1.650 0.489 0.718 0.867 0.600 CA 1.181 16 residues pruned to eliminate duplicates Z: 12 9.464 1.659 0.362 0.877 0.909 0.636 CB 1.009 12 residues pruned to eliminate duplicates Z: 10 15.046 1.800 0.926 0.868 0.889 0.889 CA 1.190 11 residues pruned to eliminate duplicates Z: 20 28.548 2.009 0.769 0.903 1.000 0.737 CB 1.313 20 residues pruned to eliminate duplicates Z: 14 4.886 1.652 0.180 0.528 0.769 0.385 CB 0.879 14 residues pruned to eliminate duplicates Z: 10 9.781 1.926 0.263 0.814 0.889 0.444 CB 1.147 10 residues pruned to eliminate duplicates Z: 10 14.793 1.720 1.012 0.732 0.889 0.667 CA 1.302 9 residues pruned to eliminate duplicates Z: 17 25.487 2.034 0.582 0.908 1.000 0.688 CB 1.406 17 residues pruned to eliminate duplicates Z: 8 15.495 2.120 0.525 0.802 1.000 0.714 CB 1.391 8 residues pruned to eliminate duplicates Z: 15 15.189 1.987 0.701 0.841 0.714 0.500 CB 1.254 15 residues pruned to eliminate duplicates Z: 6 4.781 1.737 0.174 0.593 1.000 0.400 CB 0.960 6 residues pruned to eliminate duplicates Z: 20 30.553 1.950 0.891 0.877 1.000 0.632 CA 1.380 19 residues pruned to eliminate duplicates Z: 16 21.265 2.069 0.669 0.863 0.867 0.800 CB 1.346 16 residues pruned to eliminate duplicates Z: 12 7.436 1.713 0.423 0.423 0.818 0.545 CB 1.218 12 residues pruned to eliminate duplicates Z: 9 6.312 1.635 0.259 0.457 0.875 0.750 CA 1.295 9 residues pruned to eliminate duplicates Z: 13 6.840 1.766 0.457 0.403 0.583 0.417 CB 1.456 13 residues pruned to eliminate duplicates 6 1.271 1.819 -0.195 0.410 0.800 0.600 CB 0.533 ? Z: 6 2.365 1.461 0.006 0.472 0.600 0.600 O 1.233 Z: 7 3.730 1.752 0.019 0.491 0.667 0.500 CB 1.292 Z: 17 10.263 1.682 0.486 0.471 0.812 0.500 N 1.301 17 residues pruned to eliminate duplicates Z: 18 8.925 1.691 0.193 0.422 0.941 0.471 CB 1.236 18 residues pruned to eliminate duplicates Z: 6 2.341 1.407 0.298 0.399 0.800 0.400 N 0.796 Z: 12 5.656 1.562 0.274 0.704 0.909 0.545 CB 0.783 Z: 8 7.144 1.418 0.306 0.884 1.000 0.857 CB 1.054 Z: 6 3.505 1.678 0.320 0.344 0.800 0.400 CB 1.048 Z: 10 18.485 1.873 0.761 0.843 1.000 0.778 CA 1.391 11 residues pruned to eliminate duplicates Z: 6 2.195 1.382 0.185 0.295 0.800 0.400 CB 0.942 Z: 30 12.096 1.711 0.451 0.462 0.724 0.448 N 1.298 26 residues pruned to eliminate duplicates Z: 8 5.683 1.670 -0.039 0.613 1.000 0.571 CA 1.203 7 residues pruned to eliminate duplicates Z: 21 26.635 1.979 0.431 0.840 1.000 0.800 CB 1.569 21 residues pruned to eliminate duplicates Z: 9 5.349 1.659 0.218 0.369 1.000 0.750 CA 1.077 9 residues pruned to eliminate duplicates Z: 11 11.502 1.871 0.035 0.807 1.000 0.700 CB 1.437 11 residues pruned to eliminate duplicates Z: 7 4.400 1.507 0.349 0.349 0.833 0.333 CA 1.248 7 residues pruned to eliminate duplicates Z: 9 13.533 1.955 0.134 0.805 1.000 0.625 CB 1.654 9 residues pruned to eliminate duplicates Z: 14 24.829 2.094 0.812 0.846 1.000 0.769 CB 1.348 14 residues pruned to eliminate duplicates Z: 6 5.185 1.505 0.562 0.661 1.000 0.800 N 0.849 Z: 16 21.015 1.801 1.048 0.875 0.933 0.867 CA 1.146 16 residues pruned to eliminate duplicates Z: 10 15.162 2.051 0.549 0.839 1.000 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 7 7.050 2.039 0.033 0.596 1.000 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 18 23.946 1.994 0.755 0.895 0.941 0.882 CA 1.264 18 residues pruned to eliminate duplicates Z: 10 14.733 1.893 0.695 0.796 0.889 0.444 CB 1.329 10 residues pruned to eliminate duplicates Z: 6 5.390 1.855 0.030 0.832 1.000 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 8 4.349 1.401 0.496 0.500 0.857 0.429 N 0.915 Z: 11 14.581 1.859 0.451 0.837 0.900 0.700 CB 1.421 11 residues pruned to eliminate duplicates Z: 10 2.883 1.497 0.460 0.327 0.889 0.444 CB 0.598 Z: 7 4.788 1.864 -0.078 0.838 1.000 0.667 CA 0.850 7 residues pruned to eliminate duplicates Z: 20 12.747 1.759 0.274 0.462 0.947 0.526 N 1.432 20 residues pruned to eliminate duplicates Z: 17 7.430 1.642 0.183 0.381 0.938 0.312 N 1.158 17 residues pruned to eliminate duplicates Z: 7 3.701 1.457 0.550 0.758 1.000 0.667 CB 0.532 Z: 10 7.848 1.654 0.810 0.779 0.778 0.556 CB 0.878 10 residues pruned to eliminate duplicates Z: 10 12.501 2.036 0.418 0.719 0.889 0.556 N 1.332 9 residues pruned to eliminate duplicates Z: 10 5.771 1.714 0.551 0.317 0.667 0.333 N 1.329 Z: 8 4.540 1.760 0.758 0.451 0.571 0.286 N 1.021 Z: 11 17.442 1.919 0.827 0.800 0.900 0.800 CB 1.345 11 residues pruned to eliminate duplicates Z: 6 8.871 1.555 0.638 0.682 1.000 0.800 CA 1.318 5 residues pruned to eliminate duplicates 6 1.327 1.507 0.044 0.299 0.600 0.400 CB 0.787 ? Z: 10 11.975 1.887 0.032 0.886 1.000 0.667 CB 1.479 10 residues pruned to eliminate duplicates Z: 20 27.610 1.935 0.829 0.925 0.895 0.632 CA 1.403 20 residues pruned to eliminate duplicates Z: 11 6.607 1.579 0.270 0.473 1.000 0.400 CB 1.071 Z: 7 2.028 1.596 0.389 0.147 0.667 0.167 CB 0.865 Z: 9 2.618 1.683 0.090 0.370 0.750 0.500 CB 0.773 9 residues pruned to eliminate duplicates Z: 9 13.249 2.103 0.365 0.729 0.875 0.375 N 1.517 9 residues pruned to eliminate duplicates Z: 6 3.397 1.359 0.408 0.355 1.000 0.400 CB 0.929 Z: 9 3.453 1.662 -0.078 0.482 0.875 0.750 CB 0.927 Z: 14 8.140 1.832 0.454 0.330 0.769 0.538 CB 1.327 14 residues pruned to eliminate duplicates Z: 6 3.463 1.486 0.473 0.413 0.800 0.800 CB 0.968 Z: 7 3.888 1.645 -0.160 0.632 1.000 0.833 N 1.016 Z: 6 2.377 1.412 0.563 0.292 0.600 0.400 CB 1.013 Z: 15 23.716 2.073 0.667 0.821 1.000 0.786 CB 1.389 15 residues pruned to eliminate duplicates Z: 10 7.726 1.852 0.295 0.800 0.889 0.667 CA 0.930 10 residues pruned to eliminate duplicates Z: 7 4.031 1.558 0.598 0.373 1.000 0.667 CB 0.757 Z: 11 8.415 1.859 0.371 0.373 0.900 0.800 CB 1.328 11 residues pruned to eliminate duplicates Z: 6 3.497 1.347 0.634 0.593 0.800 0.600 CB 0.813 Z: 22 15.603 1.862 0.442 0.464 0.952 0.524 CB 1.382 22 residues pruned to eliminate duplicates Z: 9 5.834 1.557 0.465 0.507 0.875 0.500 CB 1.027 Z: 6 3.163 1.160 0.164 0.860 1.000 0.600 CB 0.770 Z: 13 8.753 1.686 0.387 0.808 0.917 0.750 CB 0.901 13 residues pruned to eliminate duplicates 6 1.651 1.420 0.399 0.291 0.800 0.400 CB 0.587 ? 8 1.622 1.535 0.015 0.212 0.571 0.286 CB 0.968 ? Z: 15 23.017 2.154 0.794 0.868 0.929 0.571 CB 1.253 15 residues pruned to eliminate duplicates Z: 6 2.713 1.472 0.053 0.571 1.000 0.400 CB 0.731 Z: 7 5.525 1.655 0.804 0.830 0.667 0.500 CB 0.852 7 residues pruned to eliminate duplicates Z: 8 3.174 1.302 0.194 0.422 1.000 1.000 CB 0.837 Z: 7 4.526 1.538 0.924 0.340 1.000 0.833 CB 0.743 7 residues pruned to eliminate duplicates Z: 7 11.076 1.883 0.528 0.791 1.000 0.833 CB 1.217 10 residues pruned to eliminate duplicates Z: 7 3.234 1.363 0.436 0.464 0.833 0.667 CB 0.840 Z: 6 3.296 1.313 0.644 0.520 1.000 0.800 N 0.670 6 residues pruned to eliminate duplicates Z: 10 10.957 1.795 0.832 0.799 0.889 0.667 CB 0.962 Z: 11 3.581 1.295 0.328 0.587 0.800 0.300 CB 0.757 11 residues pruned to eliminate duplicates Z: 10 2.479 1.620 0.402 0.365 0.556 0.333 CB 0.757 9 residues pruned to eliminate duplicates Z: 8 3.204 1.595 0.340 0.242 0.857 0.571 CB 0.891 Z: 25 12.303 1.713 0.337 0.449 0.917 0.500 N 1.261 30 residues pruned to eliminate duplicates Z: 12 6.077 1.729 0.230 0.473 0.727 0.545 CB 1.218 11 residues pruned to eliminate duplicates Z: 9 6.964 1.644 0.737 0.501 1.000 0.625 CA 0.862 Z: 9 2.215 1.523 0.723 0.187 0.500 0.500 CB 0.868 Z: 11 11.068 1.689 0.498 0.859 0.900 0.600 CA 1.131 11 residues pruned to eliminate duplicates Z: 16 9.250 1.643 0.494 0.522 0.933 0.533 CB 1.020 10 residues pruned to eliminate duplicates Z: 11 7.024 1.694 0.203 0.409 1.000 0.400 N 1.199 11 residues pruned to eliminate duplicates Z: 6 2.254 1.540 0.166 0.284 0.600 0.400 C 1.193 Z: 10 3.046 1.572 0.065 0.481 0.778 0.556 CB 0.795 Z: 6 5.689 1.590 1.046 0.375 0.800 0.400 CA 1.117 Z: 8 10.064 1.816 0.364 0.745 0.857 0.714 N 1.439 8 residues pruned to eliminate duplicates Z: 6 2.855 1.276 0.654 0.475 0.800 0.600 C 0.776 Z: 6 4.649 1.508 0.175 0.601 0.800 0.800 N 1.332 Z: 6 2.556 1.158 0.278 0.377 1.000 0.600 CB 0.880 Z: 7 2.742 1.315 0.273 0.458 1.000 0.500 O 0.698 6 1.246 1.382 0.080 0.275 0.800 0.600 N 0.602 ? Z: 8 3.294 1.381 0.467 0.464 1.000 0.571 CB 0.637 8 residues pruned to eliminate duplicates Z: 13 15.500 1.878 0.322 0.775 1.000 0.667 CA 1.413 13 residues pruned to eliminate duplicates 6 1.958 1.431 0.307 0.293 0.600 0.400 CB 0.985 ? Z: 9 3.461 1.398 0.160 0.611 0.625 0.625 CB 1.087 Z: 14 15.209 1.947 0.448 0.635 0.923 0.769 CB 1.428 13 residues pruned to eliminate duplicates Z: 6 2.379 1.423 0.463 0.100 0.800 0.600 CB 1.064 Z: 7 6.383 1.337 1.159 0.865 0.833 0.667 CB 0.793 Z: 19 25.592 1.904 0.762 0.831 1.000 0.667 CA 1.350 19 residues pruned to eliminate duplicates 6 0.965 1.358 0.353 0.297 0.600 0.400 CB 0.492 ? Z: 8 3.044 1.662 0.233 0.280 0.571 0.571 CB 1.259 Z: 11 4.154 1.630 0.139 0.443 0.800 0.400 CB 0.938 Z: 10 3.522 1.592 0.246 0.569 0.667 0.333 CB 0.830 10 residues pruned to eliminate duplicates Z: 8 3.689 1.332 0.347 0.410 0.857 0.571 CB 0.997 Z: 6 3.287 1.588 0.394 0.490 1.000 1.000 CB 0.670 Z: 6 11.591 1.889 0.711 0.764 1.000 1.000 CB 1.269 6 residues pruned to eliminate duplicates Z: 6 4.526 1.972 0.198 0.543 0.800 0.600 N 1.026 8 residues pruned to eliminate duplicates Z: 10 7.976 1.708 0.245 0.748 0.778 0.667 CA 1.289 10 residues pruned to eliminate duplicates Z: 11 2.891 1.642 0.150 0.459 0.800 0.700 CB 0.631 9 residues pruned to eliminate duplicates Z: 6 3.046 1.360 0.628 0.296 0.800 0.400 C 0.966 Z: 7 2.972 1.532 0.090 0.584 0.667 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 9 11.199 1.903 0.569 0.781 1.000 0.625 N 1.035 9 residues pruned to eliminate duplicates Z: 6 2.603 1.327 0.240 0.289 0.800 0.600 C 1.122 Z: 6 2.286 1.113 0.464 0.495 1.000 0.800 CB 0.630 Z: 12 6.609 1.675 0.264 0.488 0.818 0.455 N 1.164 12 residues pruned to eliminate duplicates Z: 10 2.361 1.456 0.399 0.221 0.556 0.333 CB 0.964 Z: 13 7.418 1.644 0.230 0.566 0.917 0.667 CB 1.084 13 residues pruned to eliminate duplicates Z: 23 24.760 1.925 0.648 0.715 0.909 0.545 CB 1.506 23 residues pruned to eliminate duplicates 7 1.881 1.574 0.233 0.237 0.500 0.500 CB 1.074 ? Using tripeptides from previous cycle as seeds Z: 7 3.997 1.414 0.426 0.569 0.833 0.500 CB 0.908 Z: 6 2.862 1.456 0.381 0.343 0.800 0.800 CA 0.944 11 residues pruned to eliminate duplicates Z: 6 6.465 1.749 0.640 0.451 1.000 0.800 CA 1.060 6 residues pruned to eliminate duplicates Z: 11 8.548 1.867 0.291 0.561 0.900 0.600 CB 1.174 11 residues pruned to eliminate duplicates Z: 11 9.462 1.899 0.362 0.545 0.900 0.500 CB 1.229 10 residues pruned to eliminate duplicates Z: 7 3.282 1.584 0.243 0.317 0.833 0.667 N 1.000 7 residues pruned to eliminate duplicates Z: 6 3.142 1.332 0.324 0.460 0.800 0.600 C 1.038 Z: 6 2.367 1.347 0.613 0.291 0.800 0.600 CA 0.770 6 residues pruned to eliminate duplicates Z: 8 4.670 1.798 0.230 0.412 0.571 0.429 N 1.532 11 residues pruned to eliminate duplicates Z: 6 5.258 1.609 0.569 0.330 0.800 0.400 N 1.403 7 residues pruned to eliminate duplicates Z: 9 13.071 1.954 0.159 0.871 1.000 1.000 CB 1.489 9 residues pruned to eliminate duplicates Z: 11 12.999 1.862 0.287 0.670 0.900 0.700 CB 1.629 11 residues pruned to eliminate duplicates Z: 11 11.825 1.890 0.263 0.788 0.900 0.700 CB 1.351 11 residues pruned to eliminate duplicates Z: 10 14.419 1.905 0.447 0.764 0.889 0.667 CB 1.552 10 residues pruned to eliminate duplicates Z: 11 12.628 1.918 0.265 0.750 0.900 0.500 CB 1.462 11 residues pruned to eliminate duplicates Z: 11 13.727 1.903 0.321 0.665 1.000 0.700 CB 1.482 11 residues pruned to eliminate duplicates Z: 12 9.466 1.711 0.073 0.699 0.909 0.636 CB 1.426 12 residues pruned to eliminate duplicates Z: 9 17.283 2.111 0.194 0.820 1.000 0.625 CA 1.838 9 residues pruned to eliminate duplicates Z: 21 26.350 1.981 0.774 0.767 0.950 0.650 CB 1.393 21 residues pruned to eliminate duplicates Z: 19 10.761 1.733 0.611 0.518 0.667 0.333 CB 1.339 19 residues pruned to eliminate duplicates Z: 28 20.398 1.882 0.592 0.598 0.889 0.556 CB 1.343 49 residues pruned to eliminate duplicates Z: 19 27.877 2.032 0.841 0.873 0.889 0.556 CB 1.439 19 residues pruned to eliminate duplicates Z: 23 28.158 1.973 0.870 0.735 0.955 0.545 CB 1.380 23 residues pruned to eliminate duplicates Z: 21 28.678 1.975 0.852 0.805 1.000 0.650 CB 1.343 21 residues pruned to eliminate duplicates Z: 21 29.976 1.936 0.877 0.788 1.000 0.700 CA 1.432 21 residues pruned to eliminate duplicates Z: 19 23.650 1.881 0.828 0.811 1.000 0.611 CB 1.236 19 residues pruned to eliminate duplicates Z: 22 24.895 1.914 0.757 0.759 1.000 0.714 CB 1.283 22 residues pruned to eliminate duplicates Z: 21 26.312 1.928 0.868 0.788 1.000 0.550 CB 1.268 21 residues pruned to eliminate duplicates Z: 22 27.798 1.928 1.056 0.747 0.952 0.571 CB 1.288 22 residues pruned to eliminate duplicates Z: 21 26.028 1.818 0.888 0.899 0.950 0.550 CB 1.276 21 residues pruned to eliminate duplicates Z: 23 25.423 1.889 1.048 0.773 0.818 0.545 CB 1.345 23 residues pruned to eliminate duplicates Z: 26 26.771 1.884 0.915 0.680 0.920 0.600 CB 1.367 26 residues pruned to eliminate duplicates Z: 20 29.973 1.942 0.938 0.881 0.947 0.474 CA 1.396 20 residues pruned to eliminate duplicates Z: 19 38.387 2.040 1.064 0.931 1.000 0.611 CA 1.502 39 residues pruned to eliminate duplicates Z: 21 25.907 1.903 1.009 0.840 0.850 0.450 CA 1.331 21 residues pruned to eliminate duplicates Z: 9 4.303 1.486 0.470 0.364 0.875 0.250 CB 0.921 Z: 8 4.956 1.400 0.283 0.511 1.000 1.000 CB 1.031 6 residues pruned to eliminate duplicates Z: 6 3.158 1.547 0.203 0.450 0.800 0.200 CA 0.998 Z: 7 4.266 1.658 0.590 0.134 1.000 0.333 CA 1.043 Z: 6 2.419 1.365 0.614 0.487 1.000 0.600 CB 0.498 Z: 6 4.552 1.429 0.350 0.499 1.000 0.600 CA 1.056 Z: 11 3.224 1.308 0.233 0.393 0.900 0.300 CB 0.787 Z: 6 5.550 1.594 0.437 0.421 1.000 0.600 O 1.176 6 residues pruned to eliminate duplicates Z: 27 12.240 1.670 0.535 0.311 0.962 0.385 N 1.201 30 residues pruned to eliminate duplicates Z: 8 3.523 1.174 0.562 0.421 0.857 0.429 CB 0.921 8 residues pruned to eliminate duplicates Z: 8 3.395 1.644 0.585 0.175 0.714 0.286 CB 1.021 Z: 10 15.763 1.925 0.421 0.866 1.000 0.889 CB 1.406 10 residues pruned to eliminate duplicates Z: 13 17.492 1.726 0.787 0.684 1.000 0.833 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 20.991 1.944 0.756 0.856 1.000 0.889 CB 1.511 10 residues pruned to eliminate duplicates Z: 10 16.043 1.870 0.767 0.793 1.000 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 9 15.581 1.968 0.761 0.849 0.875 0.625 CB 1.347 9 residues pruned to eliminate duplicates Z: 10 17.928 1.869 0.835 0.865 0.889 0.667 CB 1.436 10 residues pruned to eliminate duplicates Z: 12 15.499 1.721 0.858 0.737 0.909 0.545 N 1.300 12 residues pruned to eliminate duplicates Z: 9 12.560 1.869 0.752 0.757 0.750 0.625 CB 1.438 9 residues pruned to eliminate duplicates Z: 7 2.829 1.757 0.719 0.473 1.000 0.667 CB 0.393 Z: 9 5.815 1.765 0.636 0.880 1.000 1.000 CB 0.516 Z: 6 3.054 1.786 0.427 0.777 1.000 0.600 CB 0.420 6 residues pruned to eliminate duplicates Z: 6 2.696 1.583 -0.083 0.644 1.000 0.800 CB 0.726 Z: 9 13.560 1.974 0.499 0.795 1.000 0.500 CB 1.251 9 residues pruned to eliminate duplicates Z: 8 12.486 2.050 0.378 0.696 1.000 0.714 CA 1.397 8 residues pruned to eliminate duplicates Z: 16 21.647 2.087 0.651 0.813 1.000 0.733 CB 1.235 21 residues pruned to eliminate duplicates Z: 13 24.258 2.127 1.025 0.841 0.917 0.500 CB 1.322 15 residues pruned to eliminate duplicates Z: 16 20.276 1.952 1.011 0.819 0.800 0.667 CB 1.264 13 residues pruned to eliminate duplicates Z: 14 25.685 2.144 0.938 0.826 0.923 0.615 CB 1.401 16 residues pruned to eliminate duplicates Z: 14 19.197 2.062 0.700 0.828 0.923 0.692 CB 1.240 14 residues pruned to eliminate duplicates Z: 15 19.625 2.081 0.715 0.778 0.929 0.571 CB 1.239 15 residues pruned to eliminate duplicates Z: 15 25.679 2.136 0.879 0.840 0.929 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 17 21.439 1.966 1.022 0.735 0.938 0.438 CB 1.164 17 residues pruned to eliminate duplicates Z: 15 22.016 2.054 0.763 0.807 0.929 0.714 CB 1.339 15 residues pruned to eliminate duplicates Z: 15 23.977 2.054 0.737 0.806 1.000 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 17 17.162 1.999 0.812 0.729 0.812 0.562 CB 1.187 17 residues pruned to eliminate duplicates Z: 8 13.164 1.947 0.335 0.908 1.000 1.000 CB 1.359 8 residues pruned to eliminate duplicates Z: 11 16.577 1.893 0.400 0.852 1.000 0.600 CB 1.463 11 residues pruned to eliminate duplicates Z: 11 15.409 1.897 0.458 0.853 1.000 0.700 CB 1.302 11 residues pruned to eliminate duplicates Z: 13 8.255 1.708 0.493 0.636 0.833 0.500 CB 0.987 13 residues pruned to eliminate duplicates Z: 11 14.173 1.790 0.638 0.720 0.900 0.500 CB 1.392 11 residues pruned to eliminate duplicates Z: 21 13.324 1.769 0.462 0.529 0.850 0.450 CB 1.317 22 residues pruned to eliminate duplicates Z: 11 17.658 1.811 0.831 0.782 1.000 0.300 CB 1.314 11 residues pruned to eliminate duplicates Z: 13 15.009 1.790 0.796 0.707 0.833 0.583 CB 1.340 13 residues pruned to eliminate duplicates Z: 11 13.604 1.761 0.673 0.797 1.000 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 10.096 1.843 0.565 0.576 0.857 0.429 CA 1.435 8 residues pruned to eliminate duplicates Z: 15 20.060 1.931 0.667 0.800 0.929 0.786 CA 1.379 15 residues pruned to eliminate duplicates Z: 15 24.553 1.901 0.873 0.688 1.000 0.714 CB 1.551 15 residues pruned to eliminate duplicates Z: 16 24.885 1.990 0.652 0.760 0.933 0.600 N 1.662 16 residues pruned to eliminate duplicates Z: 17 22.435 1.962 0.477 0.768 0.938 0.688 N 1.628 17 residues pruned to eliminate duplicates Z: 17 22.941 1.944 0.687 0.726 0.938 0.688 N 1.521 17 residues pruned to eliminate duplicates Z: 19 17.822 1.944 0.337 0.828 0.889 0.667 CA 1.370 19 residues pruned to eliminate duplicates Z: 17 29.360 2.036 0.623 0.912 1.000 0.875 CA 1.573 17 residues pruned to eliminate duplicates Z: 17 23.461 2.004 0.575 0.836 0.938 0.812 CA 1.483 17 residues pruned to eliminate duplicates Z: 20 20.512 1.873 0.594 0.720 0.842 0.737 CA 1.534 20 residues pruned to eliminate duplicates Z: 17 22.331 1.969 0.886 0.701 0.750 0.312 CA 1.669 17 residues pruned to eliminate duplicates Z: 17 25.390 1.972 0.755 0.824 0.875 0.562 N 1.583 18 residues pruned to eliminate duplicates Z: 11 14.269 1.842 0.570 0.849 0.900 0.300 CA 1.285 10 residues pruned to eliminate duplicates Z: 17 23.346 1.871 0.733 0.839 0.875 0.438 CB 1.537 17 residues pruned to eliminate duplicates Z: 18 28.378 1.887 1.002 0.885 0.941 0.529 CA 1.397 18 residues pruned to eliminate duplicates Z: 17 31.719 1.999 0.866 0.906 1.000 0.500 CA 1.512 17 residues pruned to eliminate duplicates Z: 19 22.912 1.850 0.693 0.898 0.889 0.611 CB 1.387 19 residues pruned to eliminate duplicates Z: 8 6.911 1.892 0.341 0.688 0.857 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 13 4.343 1.690 0.397 0.411 0.750 0.333 CB 0.777 13 residues pruned to eliminate duplicates Z: 21 8.364 1.762 0.598 0.510 0.800 0.450 CB 0.822 21 residues pruned to eliminate duplicates Z: 10 5.162 1.681 0.314 0.492 0.889 0.333 CB 0.884 10 residues pruned to eliminate duplicates Z: 8 9.384 1.899 0.510 0.769 1.000 0.429 CB 0.975 8 residues pruned to eliminate duplicates Z: 11 9.863 1.777 0.637 0.664 0.900 0.300 CB 1.023 9 residues pruned to eliminate duplicates Z: 11 13.302 1.729 0.641 0.844 1.000 0.500 CB 1.103 13 residues pruned to eliminate duplicates Z: 11 10.657 1.712 0.529 0.796 0.900 0.700 CB 1.104 10 residues pruned to eliminate duplicates Z: 10 13.899 2.059 0.524 0.644 0.889 0.333 N 1.451 10 residues pruned to eliminate duplicates Z: 12 16.363 2.028 0.524 0.639 1.000 0.818 CA 1.402 12 residues pruned to eliminate duplicates Z: 19 17.795 1.919 0.605 0.519 0.944 0.500 CB 1.415 24 residues pruned to eliminate duplicates Z: 10 14.773 2.080 0.489 0.745 0.889 0.667 CB 1.436 10 residues pruned to eliminate duplicates Z: 14 11.172 1.921 0.364 0.460 0.846 0.462 CB 1.456 14 residues pruned to eliminate duplicates Z: 15 12.943 1.907 0.443 0.507 0.857 0.500 CB 1.456 15 residues pruned to eliminate duplicates Z: 12 13.414 2.036 0.346 0.554 0.909 0.455 CA 1.541 12 residues pruned to eliminate duplicates Z: 13 13.939 1.958 0.481 0.505 0.917 0.500 N 1.506 13 residues pruned to eliminate duplicates Z: 16 12.748 1.894 0.475 0.505 0.800 0.400 CB 1.466 16 residues pruned to eliminate duplicates Z: 22 14.200 1.939 0.412 0.481 0.857 0.571 CB 1.346 22 residues pruned to eliminate duplicates Z: 20 16.675 1.926 0.459 0.537 0.947 0.579 CB 1.386 21 residues pruned to eliminate duplicates Z: 7 3.861 1.489 0.420 0.300 0.833 0.167 CA 1.119 7 residues pruned to eliminate duplicates Z: 19 8.665 1.756 0.406 0.336 0.778 0.333 N 1.272 6 residues pruned to eliminate duplicates Z: 6 3.574 1.706 0.579 0.181 1.000 0.200 CA 0.872 Z: 8 8.905 1.939 0.676 0.350 0.857 0.429 CB 1.421 14 residues pruned to eliminate duplicates Z: 6 3.573 1.514 0.201 0.463 0.800 0.600 CB 1.140 Z: 6 6.828 1.720 0.711 0.715 0.800 0.200 CB 1.067 9 residues pruned to eliminate duplicates Z: 6 4.830 1.591 0.656 0.467 0.800 0.400 CB 1.060 Z: 6 5.483 1.685 0.333 0.345 1.000 0.600 N 1.293 6 residues pruned to eliminate duplicates Z: 16 9.820 1.771 0.297 0.467 0.933 0.467 CB 1.223 16 residues pruned to eliminate duplicates Z: 13 8.965 1.867 0.155 0.450 0.917 0.417 CB 1.379 13 residues pruned to eliminate duplicates Z: 14 8.229 1.773 0.311 0.435 0.769 0.462 CA 1.365 14 residues pruned to eliminate duplicates Z: 10 3.834 1.693 0.080 0.210 0.667 0.111 N 1.476 10 residues pruned to eliminate duplicates Z: 13 6.260 1.735 0.271 0.282 0.750 0.250 CB 1.397 13 residues pruned to eliminate duplicates Z: 10 6.236 1.828 -0.016 0.419 0.889 0.222 CA 1.414 10 residues pruned to eliminate duplicates Z: 9 5.203 1.753 0.144 0.284 0.750 0.375 CA 1.560 9 residues pruned to eliminate duplicates Z: 12 5.973 1.662 0.191 0.386 0.818 0.455 CB 1.255 12 residues pruned to eliminate duplicates Z: 6 4.120 1.576 0.412 0.551 0.800 0.400 N 0.985 6 residues pruned to eliminate duplicates Z: 8 3.313 1.275 0.435 0.329 0.857 0.286 C 0.964 8 residues pruned to eliminate duplicates Z: 9 4.617 1.622 0.432 0.377 0.750 0.250 CA 1.068 6 residues pruned to eliminate duplicates Z: 11 8.610 1.380 0.699 0.695 1.000 0.400 CA 0.972 9 residues pruned to eliminate duplicates Z: 7 7.409 1.610 0.674 0.612 0.833 0.333 CA 1.212 7 residues pruned to eliminate duplicates Z: 21 16.723 1.876 0.420 0.693 0.800 0.700 CB 1.471 16 residues pruned to eliminate duplicates Z: 12 16.341 1.911 0.340 0.877 1.000 0.818 CB 1.398 12 residues pruned to eliminate duplicates Z: 13 13.344 1.834 0.298 0.727 0.833 0.583 CB 1.581 13 residues pruned to eliminate duplicates Z: 18 12.472 1.844 0.352 0.553 0.824 0.529 CB 1.399 18 residues pruned to eliminate duplicates Z: 20 20.586 2.062 0.263 0.792 0.895 0.789 CA 1.570 20 residues pruned to eliminate duplicates Z: 21 26.991 2.092 0.592 0.758 0.950 0.750 CB 1.516 21 residues pruned to eliminate duplicates Z: 17 27.107 2.105 0.712 0.809 1.000 0.688 CB 1.436 17 residues pruned to eliminate duplicates Z: 12 11.191 1.957 0.415 0.675 0.909 0.545 CB 1.141 12 residues pruned to eliminate duplicates Z: 20 26.940 2.079 0.560 0.813 0.842 0.632 N 1.723 20 residues pruned to eliminate duplicates Z: 19 31.302 2.168 0.746 0.822 1.000 0.722 CB 1.474 19 residues pruned to eliminate duplicates Z: 19 32.092 2.168 0.719 0.826 1.000 0.667 CB 1.531 25 residues pruned to eliminate duplicates Z: 18 31.555 2.190 0.765 0.885 0.882 0.647 CB 1.620 18 residues pruned to eliminate duplicates Z: 18 29.579 2.205 0.660 0.876 0.941 0.706 CB 1.514 18 residues pruned to eliminate duplicates Z: 19 32.237 2.195 0.710 0.820 0.944 0.778 CB 1.623 19 residues pruned to eliminate duplicates Z: 20 33.320 2.131 0.847 0.793 1.000 0.737 CB 1.503 20 residues pruned to eliminate duplicates Z: 21 20.646 2.104 0.443 0.737 0.850 0.700 CB 1.445 21 residues pruned to eliminate duplicates Z: 20 29.819 2.143 0.648 0.778 0.947 0.684 CB 1.599 20 residues pruned to eliminate duplicates Z: 15 20.390 2.160 0.545 0.687 1.000 0.714 CB 1.377 15 residues pruned to eliminate duplicates Z: 20 28.776 2.098 0.589 0.872 1.000 0.684 CB 1.443 20 residues pruned to eliminate duplicates Z: 18 17.275 2.086 0.623 0.565 0.824 0.588 CB 1.411 24 residues pruned to eliminate duplicates Z: 8 7.665 1.411 0.884 0.579 1.000 0.571 N 1.011 8 residues pruned to eliminate duplicates Z: 17 9.811 1.974 0.435 0.446 0.688 0.438 CB 1.332 17 residues pruned to eliminate duplicates Z: 15 10.086 2.062 0.422 0.472 0.786 0.500 CB 1.204 15 residues pruned to eliminate duplicates Z: 14 10.364 2.055 0.264 0.471 0.923 0.538 CB 1.234 14 residues pruned to eliminate duplicates Z: 17 12.134 1.987 0.508 0.467 0.812 0.688 CB 1.289 17 residues pruned to eliminate duplicates Z: 15 6.443 2.035 0.196 0.383 0.786 0.500 CB 1.020 15 residues pruned to eliminate duplicates Z: 15 10.482 2.016 0.352 0.395 0.857 0.429 N 1.341 15 residues pruned to eliminate duplicates Z: 9 8.663 2.092 0.231 0.627 0.875 0.500 CB 1.206 9 residues pruned to eliminate duplicates Z: 9 13.609 2.043 0.559 0.738 0.875 0.875 CB 1.395 9 residues pruned to eliminate duplicates Z: 12 15.398 2.031 0.468 0.856 0.909 0.636 CB 1.262 12 residues pruned to eliminate duplicates Z: 12 18.450 2.136 0.516 0.813 1.000 0.727 CB 1.308 12 residues pruned to eliminate duplicates Z: 11 16.040 2.103 0.606 0.726 1.000 0.800 CB 1.225 11 residues pruned to eliminate duplicates Z: 8 8.050 1.828 0.273 0.752 1.000 0.429 CB 1.045 7 residues pruned to eliminate duplicates Z: 12 17.207 1.985 0.795 0.782 0.909 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 7 4.093 1.309 0.397 0.433 1.000 0.333 CB 0.979 5 residues pruned to eliminate duplicates Z: 7 7.057 1.670 0.673 0.440 0.833 0.333 C 1.316 7 residues pruned to eliminate duplicates Z: 15 8.863 1.932 0.268 0.333 0.929 0.643 CB 1.250 15 residues pruned to eliminate duplicates Z: 17 10.895 1.904 0.311 0.332 1.000 0.562 CB 1.312 17 residues pruned to eliminate duplicates Z: 6 4.929 1.615 0.409 0.404 1.000 0.600 CA 1.072 6 residues pruned to eliminate duplicates Z: 17 11.376 1.963 0.373 0.353 0.938 0.500 CB 1.320 17 residues pruned to eliminate duplicates Z: 17 10.841 1.905 0.495 0.350 0.938 0.438 CB 1.195 18 residues pruned to eliminate duplicates 275 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 7 D: 9 E: 11 F: 8 G: 8 H: 19 I: 22 J: 13 K: 9 L: 15 M: 20 N: 18 O: 11 P: 21 Q: 11 R: 19 S: 19 T: 18 CC for partial structure against native data = 21.60 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.441, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.562, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3245 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 627 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 4.092 1.725 0.366 0.177 0.778 0.222 N 1.099 B: 17 16.533 2.091 0.258 0.575 0.938 0.562 CB 1.559 10 residues pruned to eliminate duplicates C: 8 6.925 1.848 0.396 0.318 1.000 0.286 CB 1.240 7 residues pruned to eliminate duplicates D: 19 27.870 2.088 0.576 0.869 0.944 0.667 CB 1.544 E: 20 27.360 2.035 0.497 0.918 1.000 0.895 CB 1.453 20 residues pruned to eliminate duplicates F: 19 21.040 1.972 0.538 0.877 0.889 0.611 CA 1.336 G: 7 8.370 1.838 0.650 0.719 0.833 0.500 CB 1.109 H: 7 6.225 1.938 0.116 0.332 1.000 0.500 N 1.412 7 residues pruned to eliminate duplicates I: 21 27.601 1.983 0.555 0.910 1.000 0.750 CB 1.420 19 residues pruned to eliminate duplicates J: 11 15.675 1.820 0.331 0.828 1.000 0.600 CA 1.541 K: 13 18.858 2.095 0.239 0.911 1.000 0.917 CB 1.486 13 residues pruned to eliminate duplicates L: 11 7.244 1.853 0.113 0.408 1.000 0.600 CB 1.224 M: 15 8.500 1.981 0.440 0.419 0.857 0.714 CB 1.011 11 residues pruned to eliminate duplicates N: 11 7.281 1.687 0.246 0.494 0.900 0.700 CB 1.224 O: 10 9.887 1.972 0.384 0.475 1.000 0.444 CB 1.239 10 residues pruned to eliminate duplicates P: 11 18.879 2.057 0.881 0.842 0.900 0.800 CB 1.278 10 residues pruned to eliminate duplicates Q: 14 16.300 2.082 0.009 0.868 1.000 0.846 CB 1.574 14 residues pruned to eliminate duplicates R: 18 22.616 2.020 0.219 0.876 1.000 0.706 CB 1.618 18 residues pruned to eliminate duplicates S: 9 8.748 1.804 0.801 0.360 0.875 0.625 CA 1.265 T: 19 25.480 1.977 0.670 0.876 1.000 0.556 CA 1.322 19 residues pruned to eliminate duplicates U: 14 18.550 2.004 0.443 0.871 0.923 0.923 CA 1.405 7 residues pruned to eliminate duplicates V: 19 26.858 1.984 0.554 0.897 1.000 0.889 CA 1.469 19 residues pruned to eliminate duplicates W: 20 32.447 2.073 0.717 0.914 1.000 0.842 CB 1.479 20 residues pruned to eliminate duplicates X: 19 30.939 2.116 0.592 0.916 1.000 0.722 CB 1.530 19 residues pruned to eliminate duplicates Y: 21 20.471 1.861 0.744 0.799 0.900 0.700 CB 1.206 16 residues pruned to eliminate duplicates Z: 10 13.605 1.882 0.370 0.811 1.000 0.667 CB 1.342 11 residues pruned to eliminate duplicates Z: 20 34.779 2.067 0.848 0.913 1.000 0.579 CB 1.478 21 residues pruned to eliminate duplicates Z: 12 10.924 1.660 0.278 0.738 1.000 0.364 CA 1.254 12 residues pruned to eliminate duplicates Z: 10 11.829 1.991 0.645 0.690 0.889 0.444 CB 1.139 Z: 21 20.379 1.825 0.669 0.840 0.950 0.800 CB 1.175 21 residues pruned to eliminate duplicates Z: 10 2.603 1.551 -0.018 0.257 0.667 0.556 CA 1.128 Z: 19 22.681 1.984 0.433 0.884 1.000 0.889 CA 1.358 19 residues pruned to eliminate duplicates Z: 19 28.558 2.013 0.983 0.916 0.889 0.444 CB 1.339 19 residues pruned to eliminate duplicates Z: 20 4.942 1.614 0.218 0.219 0.737 0.421 CB 1.088 10 residues pruned to eliminate duplicates Z: 7 18.671 1.934 0.786 0.857 1.000 0.500 CB 1.626 7 residues pruned to eliminate duplicates Z: 8 17.760 1.932 0.846 0.814 1.000 0.857 N 1.432 Z: 14 18.170 2.108 0.572 0.796 0.846 0.769 CB 1.386 Z: 7 5.958 1.616 0.530 0.411 0.833 0.667 C 1.295 7 residues pruned to eliminate duplicates Z: 19 17.220 1.881 0.296 0.903 1.000 0.833 CA 1.186 19 residues pruned to eliminate duplicates Z: 9 4.304 1.618 0.433 0.434 0.625 0.500 N 1.124 Z: 11 15.937 1.828 0.373 0.849 1.000 0.800 CA 1.489 10 residues pruned to eliminate duplicates Z: 20 24.535 1.922 0.787 0.828 0.947 0.579 CB 1.302 20 residues pruned to eliminate duplicates Z: 7 13.503 2.081 0.402 0.812 1.000 0.833 N 1.441 6 residues pruned to eliminate duplicates Z: 11 8.687 1.626 0.292 0.614 0.900 0.700 CA 1.304 10 residues pruned to eliminate duplicates 6 1.686 1.628 0.362 0.379 0.600 0.400 CB 0.645 ? Z: 10 10.482 1.923 0.463 0.653 0.889 0.444 CB 1.212 10 residues pruned to eliminate duplicates Z: 21 23.191 1.890 0.806 0.834 0.900 0.600 CB 1.266 21 residues pruned to eliminate duplicates Z: 13 12.371 1.752 0.386 0.804 0.917 0.750 CB 1.230 19 residues pruned to eliminate duplicates Z: 15 19.458 1.890 1.172 0.891 0.857 0.500 CB 1.063 15 residues pruned to eliminate duplicates Z: 11 12.815 2.100 0.106 0.824 0.900 0.900 CB 1.464 11 residues pruned to eliminate duplicates Z: 10 4.267 1.709 0.707 0.268 0.778 0.556 N 0.816 10 residues pruned to eliminate duplicates Z: 9 8.074 1.797 0.658 0.435 0.875 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 19 23.296 1.956 0.721 0.876 0.944 0.778 CA 1.255 19 residues pruned to eliminate duplicates Z: 8 9.480 1.847 0.312 0.621 0.857 0.571 CB 1.539 Z: 13 14.389 1.611 0.501 0.770 1.000 0.750 CB 1.353 12 residues pruned to eliminate duplicates Z: 10 7.557 1.747 0.480 0.388 1.000 0.556 CA 1.098 9 residues pruned to eliminate duplicates Z: 11 13.108 1.661 0.738 0.836 1.000 0.700 CB 1.075 10 residues pruned to eliminate duplicates Z: 16 7.559 1.945 0.275 0.236 0.867 0.400 CB 1.234 15 residues pruned to eliminate duplicates Z: 11 14.774 1.826 0.912 0.863 0.800 0.800 CB 1.227 9 residues pruned to eliminate duplicates Z: 8 12.230 1.747 0.902 0.721 0.857 0.857 CB 1.330 8 residues pruned to eliminate duplicates Z: 10 17.352 1.829 0.816 0.792 1.000 0.667 CB 1.349 16 residues pruned to eliminate duplicates Z: 14 15.220 1.758 0.383 0.867 1.000 0.846 CB 1.270 13 residues pruned to eliminate duplicates Z: 16 9.242 1.965 0.286 0.346 0.867 0.667 CB 1.289 15 residues pruned to eliminate duplicates Z: 19 24.746 1.977 0.425 0.932 1.000 0.833 CA 1.446 19 residues pruned to eliminate duplicates Z: 15 9.894 1.804 0.249 0.375 1.000 0.357 CB 1.342 Z: 19 18.634 1.875 0.386 0.878 1.000 0.778 CA 1.226 19 residues pruned to eliminate duplicates Z: 19 32.036 1.943 0.987 0.924 0.944 0.722 CA 1.455 19 residues pruned to eliminate duplicates Z: 16 21.307 1.939 0.896 0.824 0.867 0.467 CB 1.304 16 residues pruned to eliminate duplicates Z: 6 6.964 1.832 -0.090 0.690 1.000 0.800 N 1.570 Z: 10 11.967 1.780 0.506 0.835 0.889 0.889 CB 1.254 9 residues pruned to eliminate duplicates Z: 17 19.899 1.936 0.321 0.849 0.938 0.812 CA 1.538 18 residues pruned to eliminate duplicates Z: 10 3.198 1.590 0.099 0.199 0.889 0.222 CB 0.982 Z: 15 25.915 1.997 0.935 0.879 0.857 0.714 CA 1.516 15 residues pruned to eliminate duplicates Z: 19 20.975 1.944 0.839 0.846 0.833 0.556 CB 1.233 19 residues pruned to eliminate duplicates Z: 6 6.850 1.692 0.651 0.480 1.000 0.400 CA 1.118 Z: 6 3.200 1.779 0.153 0.405 0.800 0.600 CB 0.963 Z: 9 6.514 1.827 0.130 0.473 1.000 0.625 CB 1.146 10 residues pruned to eliminate duplicates Z: 11 6.116 1.705 0.391 0.343 0.900 0.300 CB 1.075 11 residues pruned to eliminate duplicates Z: 13 23.285 2.084 0.740 0.863 1.000 0.667 CB 1.360 14 residues pruned to eliminate duplicates Z: 19 24.878 1.979 0.546 0.883 1.000 0.778 CA 1.386 19 residues pruned to eliminate duplicates Z: 19 32.236 2.130 0.617 0.902 1.000 0.833 CB 1.574 19 residues pruned to eliminate duplicates Z: 10 9.677 1.837 0.192 0.756 0.778 0.667 CB 1.508 10 residues pruned to eliminate duplicates Z: 10 3.994 1.661 0.313 0.330 0.556 0.444 N 1.324 9 residues pruned to eliminate duplicates Z: 14 18.128 2.062 0.614 0.858 0.923 0.846 CB 1.205 13 residues pruned to eliminate duplicates Z: 17 23.690 1.996 0.639 0.900 0.938 0.688 CA 1.379 17 residues pruned to eliminate duplicates Z: 7 9.933 1.870 0.631 0.786 0.833 0.500 CA 1.240 7 residues pruned to eliminate duplicates Z: 11 15.358 1.978 1.038 0.818 0.800 0.700 CB 1.143 11 residues pruned to eliminate duplicates Z: 14 8.211 1.613 0.652 0.505 0.846 0.538 CB 1.005 Z: 13 10.129 1.934 0.188 0.733 0.917 0.667 CB 1.126 13 residues pruned to eliminate duplicates Z: 20 32.045 2.103 0.702 0.893 0.947 0.737 CB 1.556 20 residues pruned to eliminate duplicates Z: 8 2.700 1.548 0.407 0.456 0.714 0.429 N 0.686 Z: 9 7.981 1.779 0.368 0.572 0.875 0.750 CB 1.235 7 residues pruned to eliminate duplicates Z: 18 26.264 1.951 0.854 0.816 0.941 0.706 CB 1.422 21 residues pruned to eliminate duplicates Z: 10 13.314 1.966 0.232 0.858 1.000 0.778 CB 1.349 10 residues pruned to eliminate duplicates Z: 15 15.311 1.949 0.576 0.845 0.929 0.786 CB 1.067 15 residues pruned to eliminate duplicates Z: 7 5.433 1.474 0.774 0.387 0.833 0.500 CB 1.148 Z: 7 4.081 1.620 0.884 0.621 0.500 0.333 CB 0.974 Z: 7 2.911 1.699 0.269 0.405 0.667 0.500 CB 0.913 Z: 10 10.351 1.925 0.393 0.736 0.889 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 11 16.386 2.073 0.745 0.765 0.900 0.500 CA 1.258 11 residues pruned to eliminate duplicates Z: 13 10.389 1.788 0.553 0.423 0.917 0.750 CA 1.277 15 residues pruned to eliminate duplicates Z: 12 10.153 1.639 0.751 0.634 0.818 0.545 CB 1.149 11 residues pruned to eliminate duplicates Z: 10 17.669 1.997 0.862 0.847 0.889 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 13 20.813 2.059 0.662 0.841 1.000 0.750 CB 1.309 14 residues pruned to eliminate duplicates Z: 9 8.819 1.832 0.403 0.706 0.750 0.500 CA 1.341 9 residues pruned to eliminate duplicates Z: 21 27.329 1.903 0.890 0.834 0.950 0.400 CB 1.341 18 residues pruned to eliminate duplicates Z: 17 6.619 1.557 0.196 0.379 0.938 0.438 CB 1.078 Z: 7 4.071 1.468 0.347 0.670 1.000 0.667 N 0.719 Z: 12 17.367 2.022 0.271 0.836 0.909 0.727 CB 1.677 12 residues pruned to eliminate duplicates Z: 9 8.517 1.726 0.185 0.881 1.000 0.875 CB 1.066 9 residues pruned to eliminate duplicates Z: 11 21.946 2.041 1.228 0.819 0.900 0.600 CA 1.285 11 residues pruned to eliminate duplicates Z: 9 6.490 1.835 0.104 0.584 0.875 0.625 CB 1.194 10 residues pruned to eliminate duplicates Z: 8 6.938 1.499 0.495 0.747 0.714 0.714 CB 1.314 8 residues pruned to eliminate duplicates Z: 11 17.726 2.079 0.416 0.838 0.900 0.800 CB 1.582 12 residues pruned to eliminate duplicates Z: 16 9.291 1.735 0.206 0.415 1.000 0.533 CB 1.253 15 residues pruned to eliminate duplicates Z: 12 14.121 2.015 0.186 0.831 0.818 0.636 CB 1.636 12 residues pruned to eliminate duplicates Z: 9 12.694 1.945 0.938 0.791 0.875 0.625 CB 1.054 9 residues pruned to eliminate duplicates Z: 8 2.360 1.711 0.386 0.116 0.429 0.286 CA 1.425 8 residues pruned to eliminate duplicates Z: 11 5.691 1.727 -0.081 0.529 0.900 0.700 CB 1.225 11 residues pruned to eliminate duplicates Z: 11 5.135 1.721 0.273 0.344 0.700 0.500 CB 1.255 11 residues pruned to eliminate duplicates Z: 6 5.949 1.598 0.141 0.637 1.000 0.800 CB 1.283 Z: 10 14.476 1.998 0.237 0.872 1.000 1.000 CA 1.423 10 residues pruned to eliminate duplicates Z: 9 9.358 1.986 0.113 0.748 0.875 0.375 CB 1.372 9 residues pruned to eliminate duplicates Z: 7 2.272 1.498 -0.092 0.448 0.667 0.500 CB 1.079 Z: 18 29.761 1.995 0.877 0.898 0.882 0.412 CA 1.562 18 residues pruned to eliminate duplicates Z: 6 5.578 1.685 0.548 0.592 0.800 0.200 CB 1.095 Z: 19 27.027 2.070 0.475 0.922 0.944 0.889 CB 1.553 19 residues pruned to eliminate duplicates Z: 18 25.781 2.058 0.515 0.897 0.941 0.941 CA 1.526 18 residues pruned to eliminate duplicates 6 1.812 1.794 -0.365 0.417 0.600 0.400 CB 1.294 ? Z: 8 16.455 1.914 1.100 0.865 0.857 0.714 CB 1.322 8 residues pruned to eliminate duplicates Z: 6 2.830 1.514 0.050 0.299 0.800 0.600 O 1.246 6 residues pruned to eliminate duplicates Z: 6 3.373 1.537 0.416 0.503 0.800 0.400 N 0.864 Z: 6 3.091 1.533 0.273 0.281 0.800 0.400 CB 1.133 Z: 18 25.734 1.976 0.708 0.887 0.882 0.588 CB 1.511 18 residues pruned to eliminate duplicates Z: 6 6.223 1.732 0.072 0.737 1.000 0.600 C 1.212 Z: 10 3.502 1.642 0.370 0.192 0.556 0.333 N 1.349 10 residues pruned to eliminate duplicates Z: 11 13.448 1.760 0.988 0.735 0.800 0.400 CB 1.231 11 residues pruned to eliminate duplicates Z: 7 6.413 1.769 0.150 0.675 1.000 0.667 CB 1.096 Z: 6 7.509 1.813 0.359 0.703 0.800 0.600 N 1.416 Z: 15 8.571 1.702 0.491 0.360 0.857 0.643 CB 1.225 15 residues pruned to eliminate duplicates Z: 10 9.209 1.787 0.424 0.809 0.889 0.556 CB 1.037 Z: 6 4.165 1.756 0.006 0.805 0.800 0.600 CA 1.010 6 residues pruned to eliminate duplicates Z: 15 9.754 1.794 0.304 0.318 1.000 0.429 N 1.363 14 residues pruned to eliminate duplicates Z: 8 6.023 1.840 0.322 0.525 0.857 0.857 N 1.065 8 residues pruned to eliminate duplicates Z: 9 12.314 1.980 0.619 0.636 0.875 0.500 CA 1.367 9 residues pruned to eliminate duplicates Z: 10 17.570 1.967 0.414 0.874 1.000 0.667 CB 1.533 10 residues pruned to eliminate duplicates Z: 7 2.055 1.363 0.097 0.269 0.833 0.667 N 0.876 Z: 9 8.395 1.602 0.416 0.571 1.000 0.500 CB 1.222 Z: 8 4.292 1.610 0.266 0.476 0.714 0.571 CB 1.142 Z: 11 12.356 1.811 0.859 0.886 0.800 0.500 CB 1.046 11 residues pruned to eliminate duplicates Z: 15 20.436 2.123 0.534 0.813 0.929 0.643 CB 1.375 14 residues pruned to eliminate duplicates Z: 12 5.124 1.730 0.172 0.341 0.727 0.273 CB 1.245 12 residues pruned to eliminate duplicates Z: 10 6.627 1.536 0.442 0.836 1.000 0.889 CB 0.746 10 residues pruned to eliminate duplicates Z: 9 2.694 1.465 0.212 0.265 0.875 0.500 CB 0.802 9 residues pruned to eliminate duplicates Z: 10 5.643 1.655 0.071 0.397 0.889 0.778 CB 1.331 Z: 12 13.030 1.788 0.551 0.857 1.000 0.545 CB 1.044 12 residues pruned to eliminate duplicates Z: 13 10.715 2.054 0.505 0.785 0.667 0.417 CB 1.168 13 residues pruned to eliminate duplicates Z: 15 6.113 1.598 0.111 0.394 0.857 0.357 CB 1.201 12 residues pruned to eliminate duplicates Z: 13 9.359 1.713 0.506 0.546 0.833 0.500 CA 1.202 12 residues pruned to eliminate duplicates Z: 18 21.851 1.935 0.479 0.916 1.000 0.824 CA 1.308 18 residues pruned to eliminate duplicates Z: 7 2.972 1.618 0.314 0.352 0.667 0.333 N 1.004 Z: 11 16.004 2.061 0.756 0.838 0.900 0.800 CB 1.161 11 residues pruned to eliminate duplicates Z: 19 19.474 1.934 0.431 0.898 0.944 0.889 CA 1.256 19 residues pruned to eliminate duplicates Z: 6 4.112 1.778 0.269 0.660 0.800 0.800 CB 0.878 6 residues pruned to eliminate duplicates Z: 8 6.764 1.763 0.241 0.347 1.000 0.571 CB 1.381 7 residues pruned to eliminate duplicates Z: 12 9.288 1.541 0.354 0.728 0.909 0.545 CB 1.203 12 residues pruned to eliminate duplicates Z: 11 11.184 1.797 0.699 0.770 0.900 0.400 CB 1.014 11 residues pruned to eliminate duplicates 7 1.770 1.475 0.206 0.266 0.667 0.167 CB 0.796 ? Z: 18 20.550 1.920 0.627 0.894 1.000 0.941 CA 1.145 19 residues pruned to eliminate duplicates Z: 8 4.527 1.846 0.448 0.474 0.714 0.714 CB 0.920 Z: 17 7.202 1.717 0.402 0.351 0.750 0.438 CB 1.171 17 residues pruned to eliminate duplicates Z: 10 12.680 1.975 0.540 0.788 0.889 0.556 CB 1.214 10 residues pruned to eliminate duplicates Z: 7 20.359 1.986 0.933 0.820 1.000 0.500 CB 1.641 7 residues pruned to eliminate duplicates Z: 9 7.468 1.783 0.023 0.573 1.000 0.625 CB 1.349 7 residues pruned to eliminate duplicates 6 1.911 1.199 0.004 0.755 1.000 0.800 CB 0.565 ? Z: 7 3.582 1.513 0.350 0.350 0.667 0.500 N 1.264 Z: 13 11.125 1.806 0.462 0.637 0.833 0.583 N 1.284 10 residues pruned to eliminate duplicates Z: 8 5.256 1.724 0.238 0.338 0.857 0.286 CB 1.296 8 residues pruned to eliminate duplicates Z: 17 19.196 1.996 0.374 0.883 0.938 0.625 CB 1.349 17 residues pruned to eliminate duplicates Z: 6 3.907 1.576 0.454 0.489 0.600 0.600 CB 1.285 7 residues pruned to eliminate duplicates Z: 6 7.197 2.094 0.138 0.797 1.000 0.600 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 5.883 1.602 0.395 0.656 0.800 0.600 N 1.273 5 residues pruned to eliminate duplicates Z: 15 24.036 1.900 0.767 0.903 1.000 0.857 CA 1.364 15 residues pruned to eliminate duplicates Z: 19 20.943 2.079 0.336 0.824 1.000 0.667 CB 1.342 19 residues pruned to eliminate duplicates Z: 11 17.558 1.848 0.405 0.871 1.000 0.700 CA 1.560 12 residues pruned to eliminate duplicates Z: 7 4.571 1.428 0.669 0.644 1.000 0.500 CB 0.684 Z: 9 5.719 1.639 0.457 0.503 0.875 0.625 CB 0.964 Z: 6 2.523 1.736 0.403 0.295 0.600 0.600 CB 0.971 Z: 9 10.291 2.030 0.450 0.862 1.000 0.500 CB 0.907 9 residues pruned to eliminate duplicates Z: 6 3.119 1.379 0.407 0.397 0.800 0.400 CB 1.002 Z: 17 32.556 2.087 0.933 0.882 1.000 0.438 CB 1.459 17 residues pruned to eliminate duplicates Z: 12 3.912 1.617 0.690 0.328 0.545 0.273 CB 0.956 Z: 8 9.999 2.019 -0.029 0.801 1.000 1.000 CB 1.481 8 residues pruned to eliminate duplicates Z: 17 10.730 1.634 0.524 0.575 0.812 0.312 CB 1.234 17 residues pruned to eliminate duplicates Z: 8 5.662 1.467 0.948 0.415 0.857 0.429 CB 0.955 6 1.279 1.257 -0.243 0.551 0.800 0.600 CB 0.715 ? Z: 7 4.831 1.766 0.070 0.347 0.833 0.500 CB 1.478 Z: 20 8.613 1.623 0.310 0.370 0.895 0.421 N 1.194 15 residues pruned to eliminate duplicates Z: 6 8.508 1.704 0.823 0.851 1.000 0.800 CB 0.906 6 residues pruned to eliminate duplicates 6 1.509 1.403 0.067 0.290 0.600 0.400 CB 0.951 ? Z: 11 3.284 1.445 0.438 0.363 0.600 0.400 N 0.966 11 residues pruned to eliminate duplicates Z: 6 2.717 1.579 0.071 0.396 0.600 0.400 C 1.335 6 residues pruned to eliminate duplicates Z: 6 4.469 1.628 0.221 0.762 0.800 0.600 N 0.996 Z: 15 8.155 1.829 0.263 0.430 0.857 0.500 CB 1.183 15 residues pruned to eliminate duplicates Z: 11 4.024 1.503 0.073 0.464 0.700 0.400 CB 1.170 Z: 7 3.386 1.384 0.282 0.338 0.833 0.500 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 4.250 1.833 0.221 0.309 1.000 0.600 CB 1.051 Z: 11 5.318 1.583 0.265 0.397 0.700 0.500 CB 1.337 8 residues pruned to eliminate duplicates Z: 13 23.202 2.030 0.839 0.865 1.000 0.917 CA 1.315 14 residues pruned to eliminate duplicates Z: 19 24.752 1.892 0.748 0.913 0.944 0.500 CA 1.322 18 residues pruned to eliminate duplicates Z: 11 11.754 1.892 0.398 0.501 1.000 0.700 CB 1.403 11 residues pruned to eliminate duplicates 7 1.830 1.272 0.613 0.110 0.667 0.500 CA 0.896 ? Z: 13 4.884 1.373 0.918 0.334 0.667 0.500 CB 0.963 Z: 6 3.258 1.613 0.569 0.768 0.800 0.600 CB 0.568 6 residues pruned to eliminate duplicates Z: 10 4.269 1.582 0.677 0.353 0.778 0.444 CB 0.809 Z: 8 17.590 2.032 0.400 0.861 1.000 0.714 CB 1.718 9 residues pruned to eliminate duplicates Z: 10 10.786 1.894 0.462 0.685 0.778 0.444 CB 1.409 10 residues pruned to eliminate duplicates Z: 13 15.539 1.789 0.457 0.851 0.917 0.667 CB 1.390 13 residues pruned to eliminate duplicates 6 1.828 1.469 0.061 0.298 0.800 0.400 O 0.822 ? Z: 16 27.680 2.143 0.595 0.882 1.000 0.600 CB 1.512 16 residues pruned to eliminate duplicates Z: 12 2.872 1.433 0.310 0.141 0.727 0.455 CB 0.990 Z: 6 2.720 1.482 0.001 0.581 0.800 0.600 N 0.948 Z: 8 2.574 1.421 0.492 0.384 0.857 0.429 CB 0.606 Z: 9 5.938 1.786 0.542 0.306 0.750 0.500 CB 1.260 Z: 8 6.574 1.601 0.411 0.807 0.857 0.714 CB 0.981 Z: 11 6.423 1.398 0.288 0.722 0.900 0.500 O 1.025 Z: 16 6.463 1.676 0.396 0.372 0.867 0.400 CB 0.943 11 residues pruned to eliminate duplicates Z: 7 3.186 1.404 0.395 0.464 0.833 0.833 CB 0.826 Z: 20 10.536 1.701 0.392 0.413 0.895 0.526 N 1.250 20 residues pruned to eliminate duplicates Z: 9 8.043 1.446 0.538 0.613 1.000 0.625 CA 1.148 7 residues pruned to eliminate duplicates Z: 7 2.547 1.426 0.314 0.247 0.833 0.667 N 0.891 Z: 6 2.377 1.389 0.714 0.526 0.800 0.600 N 0.544 Z: 10 10.376 1.902 0.309 0.472 1.000 0.667 CB 1.429 10 residues pruned to eliminate duplicates Z: 11 4.381 1.620 0.195 0.255 0.700 0.400 N 1.355 Z: 6 7.303 1.792 0.033 0.784 1.000 0.800 N 1.375 6 residues pruned to eliminate duplicates Z: 11 6.873 2.032 0.213 0.306 0.900 0.700 CB 1.216 11 residues pruned to eliminate duplicates Z: 11 11.097 1.815 0.744 0.763 0.800 0.200 CB 1.098 11 residues pruned to eliminate duplicates Z: 12 6.288 1.681 0.289 0.491 0.909 0.636 CB 0.971 12 residues pruned to eliminate duplicates Z: 9 8.086 1.775 0.145 0.816 0.875 0.750 CB 1.222 6 residues pruned to eliminate duplicates Z: 7 6.469 1.805 0.250 0.669 0.833 0.667 N 1.201 Z: 7 4.993 1.459 0.117 0.572 1.000 1.000 CB 1.167 Z: 6 6.719 1.554 0.981 0.638 0.800 0.400 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 3.304 1.243 0.445 0.555 0.833 0.500 CB 0.855 Z: 7 2.180 1.460 -0.088 0.241 0.833 0.667 CB 1.082 7 1.377 1.290 0.614 0.289 0.667 0.333 N 0.513 ? Z: 10 5.819 1.684 0.355 0.529 0.889 0.667 CB 0.929 Z: 8 3.055 1.395 0.705 0.305 0.857 0.571 CA 0.703 Using tripeptides from previous cycle as seeds Z: 8 6.308 1.736 0.256 0.426 0.857 0.429 CA 1.377 Z: 7 8.258 1.764 0.408 0.458 1.000 0.833 N 1.417 8 residues pruned to eliminate duplicates Z: 7 6.492 1.786 0.193 0.491 1.000 0.500 CA 1.255 7 residues pruned to eliminate duplicates Z: 7 9.126 1.800 0.434 0.441 1.000 0.667 CA 1.533 7 residues pruned to eliminate duplicates Z: 11 15.067 1.857 0.433 0.765 0.900 0.700 CB 1.572 11 residues pruned to eliminate duplicates Z: 6 9.223 1.941 0.409 0.752 0.800 0.800 O 1.506 6 residues pruned to eliminate duplicates Z: 10 21.414 2.119 0.395 0.798 1.000 0.778 CB 1.861 10 residues pruned to eliminate duplicates Z: 10 13.406 1.872 0.421 0.717 0.889 0.778 CB 1.553 11 residues pruned to eliminate duplicates Z: 9 6.758 1.902 0.168 0.771 0.625 0.375 N 1.353 9 residues pruned to eliminate duplicates Z: 9 17.510 2.065 0.316 0.818 1.000 0.625 CB 1.728 9 residues pruned to eliminate duplicates Z: 11 11.907 1.893 0.133 0.655 0.900 0.500 CB 1.690 11 residues pruned to eliminate duplicates Z: 13 10.445 1.679 0.399 0.612 0.833 0.583 CB 1.385 13 residues pruned to eliminate duplicates Z: 8 11.569 1.912 0.216 0.767 1.000 0.857 CB 1.484 9 residues pruned to eliminate duplicates Z: 6 4.938 1.508 0.708 0.470 0.800 0.600 N 1.104 6 residues pruned to eliminate duplicates Z: 8 8.883 1.820 0.413 0.680 0.857 0.857 CB 1.291 9 residues pruned to eliminate duplicates Z: 6 10.419 1.958 0.918 0.421 1.000 0.800 CA 1.347 6 residues pruned to eliminate duplicates Z: 12 10.086 1.725 0.566 0.498 0.818 0.364 CA 1.379 14 residues pruned to eliminate duplicates 6 1.654 1.272 -0.024 0.278 1.000 0.800 CA 0.766 ? Z: 6 7.584 1.748 0.562 0.426 1.000 1.000 CA 1.342 Z: 6 4.108 1.464 0.423 0.459 0.800 0.400 CA 1.149 6 residues pruned to eliminate duplicates Z: 11 9.722 1.856 0.474 0.538 0.800 0.500 CB 1.354 15 residues pruned to eliminate duplicates Z: 7 3.625 1.577 0.461 0.423 0.667 0.500 N 1.044 7 residues pruned to eliminate duplicates Z: 6 7.009 1.902 0.313 0.379 1.000 0.800 N 1.428 6 residues pruned to eliminate duplicates Z: 11 7.359 1.774 0.533 0.343 0.800 0.400 N 1.269 19 residues pruned to eliminate duplicates 6 1.729 1.493 0.376 0.156 0.800 0.400 N 0.717 ? Z: 7 17.054 2.205 0.533 0.849 1.000 0.667 CB 1.527 7 residues pruned to eliminate duplicates Z: 22 22.350 1.955 0.585 0.762 0.952 0.619 CB 1.310 22 residues pruned to eliminate duplicates Z: 22 22.217 1.891 0.673 0.731 0.905 0.476 CB 1.376 22 residues pruned to eliminate duplicates Z: 25 22.425 1.906 0.643 0.732 0.917 0.542 CB 1.295 25 residues pruned to eliminate duplicates Z: 19 29.258 2.058 0.858 0.856 0.889 0.667 CB 1.496 19 residues pruned to eliminate duplicates Z: 20 28.589 1.974 0.760 0.803 0.947 0.421 CB 1.530 20 residues pruned to eliminate duplicates Z: 18 26.477 2.044 0.695 0.838 0.941 0.529 CB 1.472 18 residues pruned to eliminate duplicates Z: 21 28.380 1.940 0.826 0.790 1.000 0.550 CB 1.389 21 residues pruned to eliminate duplicates Z: 21 24.174 1.951 0.675 0.797 0.950 0.500 CB 1.342 21 residues pruned to eliminate duplicates Z: 22 22.860 1.927 0.943 0.770 0.905 0.476 CB 1.160 22 residues pruned to eliminate duplicates Z: 24 26.942 1.900 0.930 0.737 0.913 0.565 CB 1.356 24 residues pruned to eliminate duplicates Z: 19 31.931 2.009 0.907 0.853 1.000 0.500 CB 1.453 20 residues pruned to eliminate duplicates Z: 12 21.107 2.034 1.056 0.889 0.909 0.455 CB 1.205 12 residues pruned to eliminate duplicates Z: 21 27.363 1.962 0.867 0.789 0.950 0.600 CB 1.363 21 residues pruned to eliminate duplicates Z: 22 22.412 1.933 0.957 0.756 0.810 0.333 CB 1.271 22 residues pruned to eliminate duplicates Z: 22 24.875 1.872 0.721 0.747 1.000 0.476 CB 1.351 22 residues pruned to eliminate duplicates Z: 15 19.921 1.897 1.102 0.874 0.786 0.500 CB 1.237 14 residues pruned to eliminate duplicates Z: 7 4.417 1.416 0.746 0.434 1.000 0.667 CA 0.781 7 residues pruned to eliminate duplicates Z: 16 8.498 1.772 0.113 0.364 0.933 0.467 N 1.380 16 residues pruned to eliminate duplicates Z: 13 11.965 1.902 0.519 0.335 1.000 0.333 CB 1.432 15 residues pruned to eliminate duplicates Z: 7 4.136 1.529 0.631 0.412 0.833 0.333 CB 0.890 7 residues pruned to eliminate duplicates Z: 15 11.232 1.824 0.545 0.328 0.929 0.429 CB 1.385 15 residues pruned to eliminate duplicates Z: 13 5.171 1.777 0.335 0.205 0.750 0.500 N 1.190 12 residues pruned to eliminate duplicates Z: 8 6.505 1.569 0.563 0.418 0.857 0.714 O 1.275 Z: 6 6.317 1.815 0.295 0.361 1.000 0.400 N 1.396 6 residues pruned to eliminate duplicates Z: 29 9.807 1.662 0.347 0.270 0.929 0.357 N 1.158 30 residues pruned to eliminate duplicates Z: 7 2.540 1.335 0.316 0.389 0.833 0.167 N 0.797 Z: 8 17.459 2.024 0.670 0.871 1.000 0.571 CB 1.424 8 residues pruned to eliminate duplicates Z: 11 19.636 1.878 0.745 0.881 1.000 0.800 CB 1.372 10 residues pruned to eliminate duplicates Z: 12 17.274 1.763 0.945 0.867 0.909 0.636 CB 1.222 11 residues pruned to eliminate duplicates Z: 11 21.305 1.864 1.004 0.838 1.000 0.800 CB 1.348 12 residues pruned to eliminate duplicates Z: 10 23.839 2.056 1.083 0.844 1.000 0.444 CB 1.381 10 residues pruned to eliminate duplicates Z: 12 13.082 1.922 0.847 0.656 0.818 0.545 CB 1.175 11 residues pruned to eliminate duplicates Z: 11 19.918 1.885 0.900 0.866 0.900 0.800 CB 1.430 12 residues pruned to eliminate duplicates Z: 10 24.153 2.079 0.985 0.860 1.000 0.667 CB 1.434 11 residues pruned to eliminate duplicates Z: 13 13.163 1.825 0.700 0.696 0.917 0.583 CB 1.117 11 residues pruned to eliminate duplicates Z: 13 16.020 1.893 0.801 0.731 1.000 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 9 9.779 1.631 0.786 0.673 0.875 0.625 CB 1.156 7 residues pruned to eliminate duplicates Z: 6 6.826 1.786 0.526 0.714 0.800 0.400 CB 1.154 7 residues pruned to eliminate duplicates Z: 9 7.692 1.678 0.531 0.858 1.000 0.750 CB 0.780 9 residues pruned to eliminate duplicates Z: 6 4.480 1.821 0.840 0.870 1.000 0.800 CB 0.436 6 residues pruned to eliminate duplicates Z: 7 4.219 1.822 0.911 0.874 1.000 0.833 CB 0.360 7 residues pruned to eliminate duplicates Z: 8 4.962 1.706 0.601 0.853 1.000 0.714 CB 0.507 8 residues pruned to eliminate duplicates Z: 9 12.231 1.910 0.373 0.621 1.000 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 7 10.050 1.917 0.291 0.773 1.000 0.667 N 1.303 7 residues pruned to eliminate duplicates Z: 7 8.788 1.811 0.423 0.734 0.833 0.333 N 1.354 6 residues pruned to eliminate duplicates Z: 6 2.873 1.834 -0.343 0.749 0.800 0.600 N 1.067 6 residues pruned to eliminate duplicates Z: 13 17.339 2.157 0.432 0.846 0.917 0.750 CB 1.313 13 residues pruned to eliminate duplicates Z: 14 7.147 1.812 0.528 0.559 0.846 0.462 CB 0.798 14 residues pruned to eliminate duplicates Z: 15 22.119 2.111 0.635 0.867 1.000 0.714 CB 1.253 16 residues pruned to eliminate duplicates Z: 13 16.546 2.107 0.529 0.848 0.917 0.750 CB 1.200 13 residues pruned to eliminate duplicates Z: 16 14.694 1.984 0.425 0.851 0.867 0.533 CB 1.146 16 residues pruned to eliminate duplicates Z: 14 18.144 2.100 0.566 0.841 0.923 0.615 CB 1.236 14 residues pruned to eliminate duplicates Z: 14 18.452 2.121 0.616 0.830 0.923 0.846 CB 1.217 14 residues pruned to eliminate duplicates Z: 17 15.192 1.960 0.794 0.743 0.812 0.500 CB 1.069 17 residues pruned to eliminate duplicates Z: 16 20.460 2.002 0.851 0.776 1.000 0.533 CB 1.118 16 residues pruned to eliminate duplicates Z: 7 12.592 1.950 0.658 0.731 0.833 0.333 N 1.551 7 residues pruned to eliminate duplicates Z: 9 8.617 1.759 0.526 0.639 0.875 0.375 N 1.139 9 residues pruned to eliminate duplicates Z: 9 9.626 1.741 0.552 0.528 0.875 0.375 N 1.400 9 residues pruned to eliminate duplicates Z: 10 7.506 1.705 0.443 0.585 0.778 0.444 N 1.205 10 residues pruned to eliminate duplicates Z: 22 16.408 1.744 0.634 0.525 0.857 0.524 CB 1.430 25 residues pruned to eliminate duplicates Z: 11 19.174 1.905 0.841 0.865 0.900 0.400 CB 1.408 11 residues pruned to eliminate duplicates Z: 14 15.957 1.675 0.726 0.559 1.000 0.308 CB 1.445 14 residues pruned to eliminate duplicates Z: 14 14.598 1.680 0.798 0.632 0.923 0.385 CB 1.283 13 residues pruned to eliminate duplicates Z: 12 17.070 1.765 0.750 0.679 1.000 0.455 CB 1.413 13 residues pruned to eliminate duplicates Z: 12 10.638 1.883 0.637 0.644 0.636 0.455 CB 1.430 12 residues pruned to eliminate duplicates Z: 22 13.639 1.774 0.440 0.528 0.905 0.238 CB 1.253 22 residues pruned to eliminate duplicates Z: 14 5.018 1.783 0.071 0.303 0.692 0.538 CB 1.310 14 residues pruned to eliminate duplicates Z: 8 6.620 1.776 0.007 0.543 1.000 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 6 4.772 1.911 -0.034 0.650 1.000 0.800 CB 1.005 6 residues pruned to eliminate duplicates Z: 10 7.422 1.799 0.216 0.544 0.778 0.556 CB 1.393 9 residues pruned to eliminate duplicates Z: 18 21.982 1.995 0.533 0.909 0.941 0.882 CA 1.315 18 residues pruned to eliminate duplicates Z: 16 16.132 1.977 0.444 0.715 0.933 0.667 CA 1.286 16 residues pruned to eliminate duplicates Z: 13 18.844 2.025 0.552 0.825 1.000 0.833 CA 1.306 13 residues pruned to eliminate duplicates Z: 15 16.001 1.966 0.497 0.764 0.857 0.714 CA 1.342 15 residues pruned to eliminate duplicates Z: 14 16.397 2.051 0.557 0.736 0.769 0.538 CA 1.498 14 residues pruned to eliminate duplicates Z: 18 17.232 1.865 0.614 0.628 0.824 0.529 N 1.495 18 residues pruned to eliminate duplicates Z: 21 18.680 1.889 0.460 0.781 0.950 0.600 CA 1.245 21 residues pruned to eliminate duplicates Z: 19 24.959 2.014 0.497 0.858 1.000 0.722 CA 1.437 19 residues pruned to eliminate duplicates Z: 16 19.667 2.002 0.420 0.904 1.000 0.667 CA 1.271 16 residues pruned to eliminate duplicates Z: 18 25.719 2.021 0.562 0.884 1.000 0.824 CA 1.428 18 residues pruned to eliminate duplicates Z: 18 29.548 2.017 0.742 0.890 1.000 0.706 CA 1.467 19 residues pruned to eliminate duplicates Z: 18 31.767 2.006 0.775 0.907 1.000 0.765 CA 1.538 18 residues pruned to eliminate duplicates Z: 19 32.755 2.004 0.777 0.923 1.000 1.000 CA 1.523 18 residues pruned to eliminate duplicates Z: 18 30.563 1.953 0.936 0.924 1.000 0.647 CA 1.377 18 residues pruned to eliminate duplicates Z: 18 28.414 1.984 0.867 0.847 0.941 0.529 CA 1.468 20 residues pruned to eliminate duplicates Z: 18 31.304 1.996 0.961 0.875 1.000 0.471 CA 1.412 17 residues pruned to eliminate duplicates Z: 8 4.920 1.957 0.191 0.831 0.857 0.857 CB 0.699 8 residues pruned to eliminate duplicates Z: 9 7.255 1.782 0.269 0.795 0.875 0.625 CB 1.001 8 residues pruned to eliminate duplicates Z: 8 7.875 1.751 0.623 0.741 0.857 0.286 CB 0.985 8 residues pruned to eliminate duplicates Z: 8 9.891 1.985 0.264 0.735 1.000 0.143 CB 1.207 9 residues pruned to eliminate duplicates Z: 9 8.432 1.918 0.148 0.733 1.000 0.500 CB 1.099 9 residues pruned to eliminate duplicates Z: 11 9.634 1.802 0.778 0.564 0.900 0.600 CB 0.993 7 residues pruned to eliminate duplicates Z: 11 13.803 1.803 0.512 0.824 1.000 0.700 CA 1.210 13 residues pruned to eliminate duplicates Z: 10 15.701 1.947 0.696 0.821 1.000 0.667 CB 1.200 12 residues pruned to eliminate duplicates Z: 11 12.340 1.682 0.594 0.734 1.000 0.500 CA 1.179 11 residues pruned to eliminate duplicates Z: 14 11.224 1.846 0.724 0.500 0.846 0.231 CB 1.156 13 residues pruned to eliminate duplicates Z: 9 13.452 2.067 0.507 0.789 0.875 0.750 CB 1.354 9 residues pruned to eliminate duplicates Z: 14 12.108 1.918 0.444 0.525 0.923 0.385 CB 1.282 15 residues pruned to eliminate duplicates Z: 13 10.564 1.881 0.376 0.586 0.833 0.417 CA 1.302 13 residues pruned to eliminate duplicates Z: 19 13.740 1.856 0.428 0.513 0.944 0.500 CB 1.278 20 residues pruned to eliminate duplicates Z: 7 3.081 1.297 0.544 0.445 1.000 0.667 N 0.665 7 residues pruned to eliminate duplicates Z: 7 4.698 1.795 0.292 0.455 0.833 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 7 2.970 1.733 0.369 0.428 0.667 0.500 CB 0.826 7 residues pruned to eliminate duplicates Z: 11 4.523 1.531 0.467 0.405 0.900 0.400 N 0.782 8 residues pruned to eliminate duplicates Z: 14 8.881 1.708 0.854 0.550 0.923 0.154 CB 0.802 14 residues pruned to eliminate duplicates Z: 10 2.985 1.576 0.089 0.345 0.667 0.111 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 9.039 1.901 0.831 0.716 0.875 0.375 CB 0.863 9 residues pruned to eliminate duplicates Z: 15 6.111 1.776 0.613 0.460 0.500 0.143 CB 1.189 15 residues pruned to eliminate duplicates Z: 11 4.610 1.355 0.570 0.417 0.800 0.200 N 0.935 11 residues pruned to eliminate duplicates Z: 6 6.353 1.512 0.511 0.668 1.000 0.200 CA 1.064 5 residues pruned to eliminate duplicates Z: 8 6.219 1.570 0.359 0.607 0.857 0.143 CA 1.161 8 residues pruned to eliminate duplicates Z: 7 3.294 1.650 0.582 0.400 0.667 0.333 CA 0.859 7 residues pruned to eliminate duplicates Z: 6 7.631 1.797 0.781 0.630 0.800 0.600 CA 1.180 7 residues pruned to eliminate duplicates Z: 9 9.452 1.509 0.673 0.625 1.000 0.375 CB 1.177 7 residues pruned to eliminate duplicates Z: 9 9.824 1.520 0.794 0.637 0.875 0.500 CA 1.281 9 residues pruned to eliminate duplicates Z: 7 6.512 1.589 0.745 0.505 0.833 0.167 CA 1.145 7 residues pruned to eliminate duplicates Z: 14 12.540 1.990 0.293 0.640 0.846 0.615 CB 1.401 14 residues pruned to eliminate duplicates Z: 14 14.870 2.098 0.265 0.716 0.846 0.692 CB 1.510 14 residues pruned to eliminate duplicates Z: 21 24.096 1.997 0.550 0.733 0.950 0.550 CB 1.485 21 residues pruned to eliminate duplicates Z: 17 33.374 2.280 0.532 0.880 1.000 0.875 CB 1.731 17 residues pruned to eliminate duplicates Z: 17 36.744 2.282 0.591 0.862 1.000 0.812 CB 1.857 17 residues pruned to eliminate duplicates Z: 19 31.179 2.180 0.619 0.793 1.000 0.611 CB 1.610 19 residues pruned to eliminate duplicates Z: 19 30.430 2.169 0.650 0.828 0.944 0.667 CB 1.598 19 residues pruned to eliminate duplicates Z: 18 32.051 2.206 0.634 0.803 0.941 0.588 CB 1.758 18 residues pruned to eliminate duplicates Z: 18 30.018 2.192 0.663 0.741 1.000 0.588 CB 1.609 18 residues pruned to eliminate duplicates Z: 19 31.152 2.167 0.677 0.815 1.000 0.722 CB 1.537 19 residues pruned to eliminate duplicates Z: 19 31.450 2.164 0.702 0.807 1.000 0.611 CB 1.540 19 residues pruned to eliminate duplicates Z: 17 31.367 2.269 0.519 0.854 1.000 0.625 CB 1.681 17 residues pruned to eliminate duplicates Z: 18 30.878 2.214 0.608 0.814 1.000 0.824 CB 1.600 18 residues pruned to eliminate duplicates Z: 19 27.981 2.136 0.741 0.809 0.944 0.556 CB 1.435 19 residues pruned to eliminate duplicates Z: 18 32.572 2.184 0.790 0.825 0.941 0.706 CB 1.621 18 residues pruned to eliminate duplicates Z: 16 12.905 1.772 0.821 0.562 0.867 0.333 CB 1.122 16 residues pruned to eliminate duplicates Z: 19 40.789 2.136 1.108 0.942 1.000 0.778 CB 1.481 19 residues pruned to eliminate duplicates Z: 7 8.013 1.461 0.948 0.516 1.000 1.000 N 1.131 7 residues pruned to eliminate duplicates Z: 12 10.635 1.966 0.730 0.390 0.727 0.364 CB 1.457 12 residues pruned to eliminate duplicates Z: 14 11.613 1.996 0.606 0.459 0.769 0.385 CB 1.362 14 residues pruned to eliminate duplicates Z: 18 12.235 2.046 0.463 0.452 0.765 0.588 CB 1.362 19 residues pruned to eliminate duplicates Z: 13 14.779 1.919 0.493 0.850 0.917 0.833 CB 1.203 13 residues pruned to eliminate duplicates Z: 16 11.890 1.986 0.391 0.440 0.800 0.600 CB 1.478 16 residues pruned to eliminate duplicates Z: 18 14.006 2.068 0.412 0.551 0.824 0.647 CB 1.344 18 residues pruned to eliminate duplicates Z: 17 15.306 2.070 0.499 0.488 0.812 0.562 CB 1.536 17 residues pruned to eliminate duplicates Z: 10 8.439 1.971 1.099 0.540 0.778 0.556 CB 0.841 10 residues pruned to eliminate duplicates Z: 13 14.983 2.009 0.913 0.715 0.833 0.250 CB 1.111 13 residues pruned to eliminate duplicates Z: 11 20.365 2.087 1.039 0.785 0.900 0.600 CA 1.308 11 residues pruned to eliminate duplicates Z: 12 18.186 2.082 1.060 0.739 0.818 0.364 CA 1.262 12 residues pruned to eliminate duplicates Z: 6 4.332 2.028 0.037 0.570 0.600 0.400 N 1.434 6 residues pruned to eliminate duplicates Z: 20 13.906 1.814 0.484 0.585 0.895 0.632 CB 1.221 20 residues pruned to eliminate duplicates Z: 11 14.653 1.987 0.395 0.823 1.000 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 23 11.500 1.712 0.399 0.346 0.955 0.364 CB 1.268 17 residues pruned to eliminate duplicates Z: 8 3.430 1.088 0.550 0.558 0.857 0.571 N 0.848 8 residues pruned to eliminate duplicates Z: 17 12.398 1.964 0.427 0.380 0.875 0.688 CB 1.435 16 residues pruned to eliminate duplicates Z: 6 5.120 1.743 0.415 0.267 1.000 0.400 O 1.210 6 residues pruned to eliminate duplicates Z: 14 7.872 1.909 0.189 0.316 0.846 0.538 CB 1.394 14 residues pruned to eliminate duplicates Z: 12 7.932 1.907 0.223 0.357 0.909 0.545 CB 1.316 12 residues pruned to eliminate duplicates Z: 16 9.469 1.987 0.292 0.341 0.800 0.600 CB 1.415 16 residues pruned to eliminate duplicates Z: 15 12.327 2.050 0.401 0.370 0.929 0.429 CB 1.419 15 residues pruned to eliminate duplicates Z: 16 11.143 1.979 0.447 0.343 0.933 0.533 CB 1.277 16 residues pruned to eliminate duplicates Z: 18 12.176 1.846 0.278 0.480 0.941 0.706 CB 1.357 18 residues pruned to eliminate duplicates 272 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 9 D: 8 E: 8 F: 10 G: 10 H: 19 I: 18 J: 12 K: 9 L: 14 M: 21 N: 18 O: 10 P: 21 Q: 19 R: 18 S: 24 T: 8 CC for partial structure against native data = 22.27 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.441, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.566, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.563, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3218 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 613 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 28.666 1.989 0.551 0.901 1.000 0.842 CB 1.521 B: 7 4.580 1.923 0.118 0.391 0.667 0.333 N 1.463 C: 7 5.664 1.880 0.286 0.299 1.000 0.333 N 1.198 7 residues pruned to eliminate duplicates D: 13 18.121 2.073 0.053 0.895 1.000 0.667 CA 1.719 E: 11 22.159 2.031 0.794 0.836 0.900 0.600 CA 1.600 11 residues pruned to eliminate duplicates F: 11 19.664 2.104 0.456 0.868 1.000 0.700 CB 1.484 G: 24 10.731 1.802 0.392 0.383 0.870 0.435 CB 1.162 H: 16 24.943 1.956 0.736 0.906 1.000 1.000 CB 1.348 13 residues pruned to eliminate duplicates I: 23 10.303 1.753 0.355 0.334 0.818 0.545 CB 1.356 23 residues pruned to eliminate duplicates J: 20 20.753 1.899 0.351 0.907 1.000 0.737 CA 1.319 K: 10 3.220 1.701 0.117 0.228 0.667 0.444 CB 1.165 L: 19 20.992 2.061 0.098 0.905 1.000 0.944 CB 1.556 17 residues pruned to eliminate duplicates M: 10 6.544 1.779 0.832 0.342 0.778 0.556 CB 1.022 N: 13 15.020 1.974 0.146 0.828 1.000 0.667 CA 1.444 13 residues pruned to eliminate duplicates O: 19 28.214 2.082 0.538 0.919 1.000 0.833 CB 1.464 19 residues pruned to eliminate duplicates P: 13 8.473 1.794 0.394 0.427 0.833 0.500 CB 1.266 Q: 18 30.475 2.145 0.657 0.924 1.000 0.706 CB 1.461 18 residues pruned to eliminate duplicates R: 18 17.493 1.922 0.544 0.818 0.824 0.647 CB 1.318 16 residues pruned to eliminate duplicates S: 20 36.975 2.040 0.989 0.926 0.947 0.579 CB 1.548 20 residues pruned to eliminate duplicates T: 20 23.405 1.900 0.560 0.908 0.947 0.789 CA 1.358 20 residues pruned to eliminate duplicates U: 9 9.397 1.922 0.435 0.475 0.750 0.375 CB 1.648 9 residues pruned to eliminate duplicates V: 14 22.558 2.009 0.916 0.809 0.923 0.769 CB 1.345 14 residues pruned to eliminate duplicates W: 7 8.354 1.785 0.274 0.517 1.000 0.833 CB 1.474 X: 28 15.285 1.707 0.491 0.511 0.852 0.444 CB 1.342 10 residues pruned to eliminate duplicates Y: 20 32.115 2.052 0.710 0.917 0.947 0.789 CB 1.563 20 residues pruned to eliminate duplicates Z: 9 14.086 1.927 0.189 0.809 1.000 0.750 N 1.660 Z: 7 9.029 1.852 0.400 0.520 1.000 0.667 CB 1.394 7 residues pruned to eliminate duplicates Z: 16 19.287 2.000 0.464 0.853 1.000 0.867 CB 1.257 Z: 8 3.388 1.487 0.544 0.296 0.714 0.286 CA 0.981 Z: 6 8.788 2.096 -0.092 0.742 1.000 1.000 CB 1.663 8 residues pruned to eliminate duplicates Z: 22 21.738 1.885 0.315 0.889 1.000 0.857 CB 1.378 22 residues pruned to eliminate duplicates Z: 6 10.933 2.096 0.349 0.793 1.000 0.600 CB 1.338 6 residues pruned to eliminate duplicates Z: 10 11.242 1.894 0.281 0.809 0.889 0.556 CB 1.326 8 residues pruned to eliminate duplicates Z: 19 30.427 2.088 0.629 0.922 1.000 0.889 CB 1.482 19 residues pruned to eliminate duplicates Z: 13 20.764 2.019 0.669 0.899 0.833 0.750 CA 1.525 13 residues pruned to eliminate duplicates Z: 14 19.854 2.089 0.627 0.824 0.923 0.615 CB 1.325 15 residues pruned to eliminate duplicates Z: 20 27.080 1.971 0.654 0.878 1.000 0.842 CA 1.383 20 residues pruned to eliminate duplicates Z: 7 12.089 2.155 -0.001 0.909 1.000 1.000 CB 1.626 7 residues pruned to eliminate duplicates Z: 20 37.247 2.014 0.924 0.911 1.000 0.579 CB 1.563 20 residues pruned to eliminate duplicates Z: 6 5.642 1.709 0.504 0.592 0.800 0.800 CB 1.124 Z: 11 13.739 1.881 0.107 0.836 1.000 0.700 CB 1.562 11 residues pruned to eliminate duplicates Z: 11 18.505 1.951 0.490 0.866 0.900 0.900 CB 1.638 11 residues pruned to eliminate duplicates Z: 10 18.130 1.849 1.236 0.810 0.889 0.444 CB 1.255 Z: 7 2.797 1.586 0.525 0.234 0.667 0.333 CB 0.965 Z: 8 4.236 1.904 -0.182 0.424 0.857 0.571 CB 1.299 8 residues pruned to eliminate duplicates Z: 19 44.068 2.147 1.049 0.936 1.000 0.611 CB 1.645 20 residues pruned to eliminate duplicates Z: 9 15.210 1.954 0.210 0.895 1.000 1.000 N 1.631 9 residues pruned to eliminate duplicates Z: 8 12.261 1.885 0.520 0.698 0.857 0.429 N 1.575 8 residues pruned to eliminate duplicates Z: 8 13.710 2.096 0.072 0.855 1.000 0.571 N 1.703 8 residues pruned to eliminate duplicates Z: 16 18.011 2.023 0.545 0.870 0.933 0.800 CB 1.163 16 residues pruned to eliminate duplicates Z: 6 3.689 1.669 0.079 0.362 0.800 0.600 CB 1.328 6 residues pruned to eliminate duplicates Z: 9 6.641 1.800 0.127 0.524 0.875 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 20 36.547 2.053 0.895 0.912 0.947 0.632 CB 1.611 20 residues pruned to eliminate duplicates Z: 19 21.622 1.934 0.445 0.895 0.944 0.833 CA 1.384 19 residues pruned to eliminate duplicates Z: 9 7.298 1.834 0.866 0.314 0.875 0.625 N 1.058 10 residues pruned to eliminate duplicates Z: 6 7.442 1.974 -0.211 0.887 1.000 1.000 CB 1.541 6 residues pruned to eliminate duplicates Z: 10 12.980 1.730 0.533 0.832 1.000 0.444 CB 1.225 10 residues pruned to eliminate duplicates Z: 10 17.350 1.819 0.899 0.797 0.889 0.444 C 1.452 10 residues pruned to eliminate duplicates Z: 7 5.547 1.736 0.046 0.530 0.833 0.500 O 1.452 Z: 9 14.886 1.974 0.642 0.746 1.000 0.500 CB 1.303 Z: 6 4.096 1.591 0.224 0.362 1.000 0.400 CB 1.091 Z: 7 4.935 1.707 0.282 0.567 0.833 0.500 N 1.036 Z: 20 27.184 1.903 0.776 0.875 1.000 0.474 CA 1.341 20 residues pruned to eliminate duplicates Z: 16 7.281 1.924 0.353 0.349 0.800 0.667 CB 1.064 16 residues pruned to eliminate duplicates Z: 9 8.901 1.854 0.448 0.833 0.875 0.625 CB 1.005 Z: 7 11.357 1.879 0.554 0.769 1.000 0.333 CA 1.251 7 residues pruned to eliminate duplicates Z: 9 9.713 1.917 0.153 0.786 1.000 0.875 CB 1.208 9 residues pruned to eliminate duplicates Z: 9 8.805 1.803 0.294 0.633 0.875 0.625 CB 1.345 Z: 19 27.403 2.087 0.495 0.906 1.000 0.889 CB 1.472 19 residues pruned to eliminate duplicates Z: 7 7.053 1.904 0.095 0.561 1.000 0.500 CB 1.302 8 residues pruned to eliminate duplicates Z: 7 6.050 1.700 0.437 0.837 0.667 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 8 4.478 1.647 0.477 0.460 0.571 0.571 C 1.269 Z: 20 27.352 2.015 0.511 0.917 0.947 0.789 CA 1.535 20 residues pruned to eliminate duplicates Z: 8 11.308 1.911 0.262 0.759 1.000 1.000 CA 1.407 9 residues pruned to eliminate duplicates Z: 19 23.707 1.964 0.690 0.869 0.889 0.667 CA 1.384 19 residues pruned to eliminate duplicates Z: 10 8.195 1.781 0.470 0.761 0.778 0.667 CB 1.064 9 residues pruned to eliminate duplicates Z: 19 43.357 2.149 1.169 0.926 1.000 0.611 CB 1.538 19 residues pruned to eliminate duplicates Z: 8 4.696 1.663 -0.146 0.734 1.000 0.714 CB 1.013 9 residues pruned to eliminate duplicates Z: 6 6.147 1.780 0.426 0.502 0.800 0.600 CB 1.351 7 residues pruned to eliminate duplicates Z: 8 11.545 1.890 0.529 0.766 0.857 0.571 CA 1.392 8 residues pruned to eliminate duplicates Z: 23 12.009 1.788 0.378 0.502 0.864 0.636 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 9.662 1.935 0.550 0.375 1.000 0.375 CA 1.302 9 residues pruned to eliminate duplicates Z: 10 13.776 1.750 0.863 0.587 0.889 0.667 CA 1.457 10 residues pruned to eliminate duplicates Z: 18 20.277 1.818 0.886 0.798 0.882 0.294 CB 1.253 18 residues pruned to eliminate duplicates Z: 10 9.295 1.808 0.617 0.789 0.778 0.556 CB 1.058 10 residues pruned to eliminate duplicates Z: 9 6.901 1.783 0.187 0.590 0.875 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 9 16.656 2.166 0.115 0.897 1.000 0.875 CB 1.745 10 residues pruned to eliminate duplicates Z: 19 28.282 1.848 1.011 0.908 0.944 0.278 CB 1.349 20 residues pruned to eliminate duplicates Z: 21 25.117 1.986 0.525 0.862 0.900 0.700 CB 1.513 20 residues pruned to eliminate duplicates Z: 6 7.612 1.773 0.276 0.567 1.000 0.600 N 1.411 6 residues pruned to eliminate duplicates Z: 7 3.249 1.747 0.289 0.381 1.000 0.667 CB 0.669 Z: 11 6.624 1.591 0.625 0.403 1.000 0.800 CB 0.897 10 residues pruned to eliminate duplicates Z: 16 20.303 1.908 0.780 0.783 0.867 0.400 CB 1.388 16 residues pruned to eliminate duplicates Z: 11 22.019 1.925 0.947 0.815 0.900 0.500 CB 1.569 11 residues pruned to eliminate duplicates Z: 14 22.572 2.063 0.915 0.906 1.000 0.769 CB 1.127 14 residues pruned to eliminate duplicates Z: 17 11.903 1.928 0.408 0.375 0.875 0.562 CB 1.432 17 residues pruned to eliminate duplicates Z: 9 16.909 1.956 0.674 0.874 0.875 0.625 C 1.519 9 residues pruned to eliminate duplicates Z: 7 6.769 1.463 0.627 0.480 1.000 0.667 CB 1.185 7 residues pruned to eliminate duplicates Z: 6 4.366 1.702 0.434 0.825 0.600 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 7 5.950 1.877 0.588 0.449 0.833 0.667 CB 1.031 Z: 18 22.337 1.961 0.544 0.909 1.000 0.706 CA 1.270 19 residues pruned to eliminate duplicates Z: 8 7.298 1.848 0.821 0.377 0.714 0.429 N 1.308 Z: 16 27.226 2.037 0.786 0.868 0.933 0.533 CB 1.513 16 residues pruned to eliminate duplicates Z: 13 6.388 1.677 0.315 0.454 0.750 0.667 CB 1.169 13 residues pruned to eliminate duplicates Z: 11 4.239 1.632 -0.001 0.473 0.800 0.600 CB 1.056 Z: 19 9.039 1.735 0.470 0.329 0.833 0.389 CB 1.210 Z: 16 19.827 2.069 0.420 0.834 0.800 0.400 CA 1.632 16 residues pruned to eliminate duplicates Z: 11 15.431 2.064 0.681 0.798 0.900 0.700 CB 1.204 10 residues pruned to eliminate duplicates Z: 6 4.157 1.389 0.683 0.537 1.000 0.800 CB 0.767 6 residues pruned to eliminate duplicates Z: 11 11.438 1.866 -0.014 0.808 1.000 0.400 N 1.503 10 residues pruned to eliminate duplicates Z: 19 23.015 2.029 0.208 0.883 1.000 0.778 CA 1.600 20 residues pruned to eliminate duplicates Z: 12 5.859 1.653 0.001 0.360 0.909 0.364 CB 1.365 11 residues pruned to eliminate duplicates Z: 13 11.152 1.687 0.577 0.875 0.833 0.833 CB 1.056 13 residues pruned to eliminate duplicates Z: 19 28.432 2.115 0.633 0.905 0.944 0.778 CB 1.463 19 residues pruned to eliminate duplicates Z: 11 10.775 1.817 0.012 0.790 1.000 0.800 CB 1.436 12 residues pruned to eliminate duplicates Z: 8 3.238 1.655 0.122 0.402 0.571 0.429 N 1.279 8 residues pruned to eliminate duplicates Z: 9 5.010 1.457 1.058 0.389 0.750 0.250 N 0.886 Z: 9 8.578 1.933 0.502 0.434 1.000 0.875 CB 1.118 9 residues pruned to eliminate duplicates Z: 11 4.720 1.721 0.197 0.725 0.900 0.600 CB 0.657 Z: 19 12.779 1.916 0.451 0.375 0.944 0.667 CB 1.312 23 residues pruned to eliminate duplicates Z: 6 3.500 1.706 -0.137 0.269 1.000 0.800 CA 1.382 Z: 7 3.199 1.656 -0.287 0.528 1.000 0.500 CB 1.076 Z: 14 4.324 1.602 0.642 0.203 0.615 0.385 CB 1.053 Z: 9 8.587 1.634 0.588 0.753 0.875 0.500 CB 1.068 9 residues pruned to eliminate duplicates Z: 11 20.256 1.900 0.725 0.861 1.000 0.900 CB 1.436 11 residues pruned to eliminate duplicates Z: 13 6.446 1.630 0.413 0.419 0.917 0.583 CB 0.959 13 residues pruned to eliminate duplicates Z: 8 7.670 1.532 0.454 0.733 1.000 0.714 O 1.056 4 residues pruned to eliminate duplicates Z: 10 3.726 1.596 0.013 0.448 0.778 0.556 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 3.597 1.804 0.242 0.247 0.667 0.500 CB 1.315 Z: 6 2.239 1.471 0.444 0.299 0.600 0.600 O 0.983 6 residues pruned to eliminate duplicates Z: 9 9.037 1.836 0.275 0.856 1.000 0.750 CB 1.006 9 residues pruned to eliminate duplicates Z: 8 5.224 1.685 0.480 0.785 1.000 0.286 CB 0.616 Z: 10 5.713 1.710 -0.115 0.528 0.889 0.556 CB 1.379 10 residues pruned to eliminate duplicates Z: 6 3.039 1.510 0.201 0.308 1.000 0.600 N 0.928 Z: 16 17.662 1.994 0.333 0.859 1.000 0.800 CB 1.263 15 residues pruned to eliminate duplicates Z: 25 9.089 1.628 0.564 0.293 0.917 0.500 CB 1.003 25 residues pruned to eliminate duplicates Z: 13 16.110 1.941 0.502 0.809 0.917 0.500 CA 1.329 13 residues pruned to eliminate duplicates Z: 11 11.726 1.780 0.513 0.720 0.700 0.500 N 1.612 11 residues pruned to eliminate duplicates Z: 12 15.845 1.790 0.381 0.779 1.000 0.636 O 1.512 12 residues pruned to eliminate duplicates Z: 6 2.939 1.862 0.419 0.438 0.600 0.400 CB 0.884 6 residues pruned to eliminate duplicates Z: 9 9.198 1.735 0.238 0.583 1.000 0.625 CA 1.398 11 residues pruned to eliminate duplicates Z: 11 15.118 1.712 0.580 0.816 1.000 0.800 CB 1.342 10 residues pruned to eliminate duplicates Z: 11 3.829 1.353 0.781 0.298 0.700 0.400 CB 0.900 Z: 8 3.589 1.404 0.215 0.415 0.857 0.571 N 1.013 Z: 11 15.975 2.045 0.979 0.787 0.800 0.600 CA 1.212 11 residues pruned to eliminate duplicates Z: 8 3.159 1.746 0.357 0.344 0.714 0.429 CB 0.835 12 residues pruned to eliminate duplicates Z: 10 10.286 1.898 0.595 0.728 0.778 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 9 8.783 1.888 0.609 0.592 0.750 0.375 CB 1.248 9 residues pruned to eliminate duplicates Z: 10 17.030 2.138 0.567 0.821 0.889 0.889 CB 1.443 10 residues pruned to eliminate duplicates Z: 10 6.601 1.692 0.212 0.784 0.889 0.556 CB 0.940 Z: 9 7.564 1.917 0.478 0.803 0.875 0.875 CB 0.828 9 residues pruned to eliminate duplicates Z: 10 14.816 1.896 1.064 0.861 0.778 0.556 CB 1.192 10 residues pruned to eliminate duplicates Z: 14 6.324 1.576 0.072 0.463 0.923 0.308 N 1.169 11 residues pruned to eliminate duplicates Z: 6 2.427 1.635 -0.050 0.307 0.800 0.800 CB 1.083 Z: 13 9.517 1.824 0.340 0.485 0.833 0.750 N 1.369 13 residues pruned to eliminate duplicates Z: 16 20.673 1.872 0.624 0.880 0.933 0.733 CB 1.362 16 residues pruned to eliminate duplicates Z: 10 21.497 2.020 0.958 0.878 0.889 0.667 CB 1.479 10 residues pruned to eliminate duplicates Z: 6 2.809 1.397 0.176 0.525 0.800 0.400 CB 0.933 Z: 19 21.185 1.927 0.578 0.896 0.944 0.833 CA 1.245 18 residues pruned to eliminate duplicates Z: 13 17.381 1.868 0.538 0.847 1.000 0.750 CB 1.296 13 residues pruned to eliminate duplicates Z: 10 11.249 1.896 0.349 0.809 0.778 0.444 CB 1.440 10 residues pruned to eliminate duplicates Z: 8 6.003 1.875 0.357 0.546 0.857 0.571 CA 0.995 8 residues pruned to eliminate duplicates Z: 7 4.386 1.501 0.950 0.316 0.833 0.333 N 0.900 Z: 11 5.987 1.465 0.414 0.580 0.800 0.600 CB 1.058 Z: 7 6.343 1.696 0.632 0.689 1.000 0.500 CA 0.787 7 residues pruned to eliminate duplicates Z: 7 2.718 1.512 0.267 0.503 0.667 0.333 CB 0.867 Z: 7 4.615 1.643 0.175 0.324 0.833 0.500 CB 1.422 7 residues pruned to eliminate duplicates Z: 13 5.802 1.529 0.520 0.333 0.833 0.333 CB 1.038 17 residues pruned to eliminate duplicates Z: 10 18.113 1.871 0.892 0.829 1.000 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 11 20.271 2.114 0.635 0.825 1.000 0.600 CA 1.399 11 residues pruned to eliminate duplicates Z: 17 28.745 2.027 0.975 0.890 0.875 0.375 CB 1.476 17 residues pruned to eliminate duplicates Z: 6 3.300 1.292 0.271 0.448 0.800 0.600 O 1.185 Z: 11 10.548 1.814 0.472 0.800 0.900 0.600 CB 1.068 11 residues pruned to eliminate duplicates Z: 17 13.497 1.627 0.671 0.577 0.875 0.625 CA 1.317 13 residues pruned to eliminate duplicates Z: 7 4.088 1.559 0.269 0.654 0.833 0.667 CA 0.877 6 residues pruned to eliminate duplicates Z: 9 10.148 1.760 0.365 0.588 0.875 0.750 CA 1.570 10 residues pruned to eliminate duplicates Z: 8 4.873 1.690 0.408 0.503 0.857 0.571 CB 0.900 6 residues pruned to eliminate duplicates Z: 12 6.214 1.542 0.179 0.476 0.909 0.636 CB 1.161 12 residues pruned to eliminate duplicates Z: 21 29.917 1.964 0.693 0.798 1.000 0.650 CA 1.549 21 residues pruned to eliminate duplicates Z: 19 27.429 1.983 0.741 0.900 1.000 0.556 CA 1.338 22 residues pruned to eliminate duplicates Z: 9 8.842 1.764 0.389 0.523 1.000 0.625 CA 1.248 9 residues pruned to eliminate duplicates Z: 6 2.535 1.206 0.261 0.422 0.800 0.800 CA 1.011 Z: 13 12.195 1.846 0.500 0.663 0.833 0.583 CB 1.312 13 residues pruned to eliminate duplicates 6 1.904 1.478 0.009 0.403 0.600 0.600 CB 1.054 ? Z: 12 15.276 2.054 0.520 0.834 0.909 0.727 CA 1.217 12 residues pruned to eliminate duplicates Z: 8 2.097 1.487 0.148 0.342 0.571 0.429 CB 0.965 Z: 11 7.164 1.608 0.379 0.547 0.800 0.500 CA 1.220 11 residues pruned to eliminate duplicates Z: 13 4.823 1.476 0.733 0.420 0.583 0.417 CB 1.015 Z: 6 3.689 1.358 0.341 0.702 0.800 0.800 CB 0.942 6 residues pruned to eliminate duplicates Z: 6 4.682 1.716 0.259 0.527 0.800 0.600 CB 1.179 Z: 8 6.281 1.619 0.116 0.678 0.857 0.571 N 1.301 Z: 12 16.405 1.779 0.513 0.823 0.909 0.909 CB 1.528 12 residues pruned to eliminate duplicates Z: 11 4.526 1.533 0.546 0.385 0.600 0.200 N 1.138 Z: 6 7.208 2.058 0.066 0.629 1.000 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 10 8.205 1.825 0.199 0.802 1.000 0.778 CB 0.959 9 residues pruned to eliminate duplicates Z: 7 7.939 1.591 0.734 0.869 0.833 0.500 CB 1.029 Z: 20 24.248 1.829 0.741 0.868 0.947 0.737 CA 1.348 20 residues pruned to eliminate duplicates Z: 12 15.786 2.095 0.446 0.833 0.909 0.909 CA 1.297 12 residues pruned to eliminate duplicates Z: 18 32.629 2.168 0.625 0.926 1.000 0.824 CB 1.575 18 residues pruned to eliminate duplicates Z: 6 3.026 1.069 0.183 0.737 1.000 0.800 C 0.865 Z: 10 4.471 1.544 0.622 0.339 0.778 0.556 CA 0.911 Z: 9 8.862 1.925 0.158 0.535 1.000 0.875 N 1.358 9 residues pruned to eliminate duplicates Z: 6 4.229 1.775 0.683 0.838 1.000 1.000 CB 0.473 5 residues pruned to eliminate duplicates Z: 10 6.725 1.799 0.359 0.464 0.778 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 19 21.019 1.860 0.830 0.874 0.778 0.500 CA 1.362 19 residues pruned to eliminate duplicates Z: 13 8.292 1.735 0.686 0.373 0.833 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 16 21.439 2.007 0.352 0.894 1.000 0.667 CB 1.464 16 residues pruned to eliminate duplicates Z: 10 3.313 1.421 0.329 0.384 0.667 0.667 N 0.992 9 residues pruned to eliminate duplicates Z: 8 15.068 1.940 0.392 0.837 1.000 0.571 CA 1.578 8 residues pruned to eliminate duplicates Z: 6 2.086 1.146 0.101 0.686 0.800 0.400 N 0.779 Z: 8 3.760 1.407 0.482 0.262 0.857 0.286 N 1.044 Z: 10 12.754 2.012 0.054 0.895 1.000 0.778 CB 1.437 9 residues pruned to eliminate duplicates Z: 19 32.372 2.083 0.780 0.935 1.000 0.889 CA 1.434 19 residues pruned to eliminate duplicates Z: 6 2.793 1.425 0.714 0.394 0.600 0.600 CB 0.954 Z: 6 2.754 1.566 0.240 0.497 0.600 0.600 CB 1.060 Z: 6 6.535 1.624 0.870 0.764 1.000 1.000 CB 0.761 Z: 9 4.318 1.418 0.864 0.283 0.875 0.625 CB 0.843 Z: 9 10.444 2.004 0.504 0.825 0.875 0.500 CB 1.057 9 residues pruned to eliminate duplicates Z: 9 4.824 1.477 0.565 0.441 0.875 0.375 CB 0.895 9 1.530 1.717 0.177 0.251 0.625 0.375 CB 0.571 ? Z: 9 8.962 1.795 0.381 0.567 1.000 0.625 N 1.199 12 residues pruned to eliminate duplicates Z: 8 6.732 1.545 0.108 0.594 1.000 0.714 CB 1.359 6 1.730 1.538 0.380 0.171 0.600 0.400 CB 0.906 ? Z: 7 3.007 1.810 0.585 0.686 0.833 0.667 CB 0.433 Z: 7 3.010 1.263 0.388 0.384 1.000 0.833 CB 0.793 Z: 7 2.690 1.669 0.467 0.163 0.500 0.500 C 1.354 7 residues pruned to eliminate duplicates Z: 17 11.293 1.735 0.558 0.497 0.875 0.562 CB 1.198 17 residues pruned to eliminate duplicates Z: 6 2.242 1.275 0.552 0.444 0.600 0.400 N 0.894 Z: 7 6.831 1.725 0.895 0.669 0.667 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 13 18.514 1.763 0.851 0.804 1.000 0.500 N 1.256 12 residues pruned to eliminate duplicates Z: 8 3.424 1.323 0.289 0.328 1.000 0.429 CB 0.916 Z: 8 2.615 1.375 0.308 0.258 0.714 0.429 C 1.015 5 residues pruned to eliminate duplicates Z: 8 3.543 1.453 0.188 0.423 0.714 0.571 CB 1.177 Z: 11 16.143 1.809 0.658 0.813 0.900 0.800 C 1.441 11 residues pruned to eliminate duplicates Z: 11 7.292 1.683 0.680 0.791 0.800 0.400 CB 0.790 11 residues pruned to eliminate duplicates Z: 6 2.248 1.308 0.381 0.572 0.600 0.600 CB 0.865 Z: 10 4.029 1.502 0.421 0.351 0.778 0.556 CB 0.951 8 residues pruned to eliminate duplicates Z: 6 3.511 1.216 0.376 0.707 1.000 0.400 N 0.777 Z: 12 6.604 1.590 0.528 0.527 0.818 0.455 CB 0.975 Z: 8 5.622 1.773 0.403 0.504 0.857 0.714 CB 0.993 7 residues pruned to eliminate duplicates Z: 10 16.305 2.101 0.049 0.839 1.000 0.778 N 1.841 9 residues pruned to eliminate duplicates 8 1.685 1.463 0.512 0.082 0.429 0.286 O 1.153 ? Z: 15 10.256 1.836 0.653 0.700 0.714 0.571 CB 1.053 15 residues pruned to eliminate duplicates Z: 6 6.743 1.585 0.536 0.637 1.000 0.600 N 1.090 6 residues pruned to eliminate duplicates Z: 20 31.126 2.009 0.876 0.833 0.947 0.579 CB 1.501 20 residues pruned to eliminate duplicates Z: 16 13.425 1.987 0.364 0.791 0.933 0.733 CB 1.061 16 residues pruned to eliminate duplicates 6 1.819 1.358 -0.014 0.300 0.800 0.600 CB 0.948 ? Z: 12 8.666 1.710 0.322 0.490 0.909 0.818 CA 1.283 12 residues pruned to eliminate duplicates Z: 6 2.810 1.419 0.724 0.363 0.600 0.400 N 0.992 Z: 9 9.319 1.882 0.246 0.792 0.750 0.625 CB 1.451 9 residues pruned to eliminate duplicates 6 1.970 1.668 0.044 0.160 0.600 0.400 CB 1.277 ? Z: 6 6.057 1.632 1.137 0.647 0.800 0.600 CB 0.846 Z: 6 4.784 1.500 0.772 0.539 0.800 0.800 N 0.969 Z: 6 9.870 1.847 0.449 0.681 1.000 0.600 CB 1.397 Z: 8 3.383 1.420 0.669 0.361 0.714 0.571 CA 0.877 8 residues pruned to eliminate duplicates 7 0.888 1.296 0.322 0.106 0.667 0.333 N 0.524 ? Z: 8 2.574 1.382 0.165 0.250 0.714 0.429 N 1.128 Z: 8 4.743 1.845 0.018 0.482 0.857 0.429 CB 1.134 Z: 7 2.452 1.742 -0.133 0.238 0.667 0.167 CB 1.348 7 residues pruned to eliminate duplicates Z: 8 3.605 1.585 0.163 0.449 0.714 0.571 CB 1.090 7 1.411 1.161 -0.005 0.326 0.833 0.167 CB 0.725 ? 6 1.574 1.496 0.109 0.100 0.800 0.600 N 0.884 ? Z: 7 3.368 1.731 0.371 0.543 0.833 0.500 CB 0.667 7 residues pruned to eliminate duplicates 7 1.339 1.258 0.768 0.285 0.667 0.500 N 0.470 ? 6 1.232 1.282 0.516 0.306 0.600 0.400 CB 0.586 ? 6 1.978 1.294 0.524 0.486 0.600 0.200 N 0.758 ? Z: 11 14.307 1.809 0.687 0.772 0.900 0.300 CB 1.295 11 residues pruned to eliminate duplicates Z: 6 10.221 1.855 0.445 0.857 1.000 1.000 CB 1.256 6 residues pruned to eliminate duplicates Z: 10 3.099 1.333 0.036 0.482 0.889 0.667 CB 0.857 Z: 11 4.644 1.590 0.046 0.419 0.900 0.500 CB 1.068 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.404 1.302 0.307 0.592 1.000 0.800 CA 0.820 Z: 8 5.379 1.548 0.669 0.330 0.857 0.429 CA 1.106 6 residues pruned to eliminate duplicates Z: 8 12.867 2.121 0.160 0.845 0.857 0.714 N 1.716 8 residues pruned to eliminate duplicates Z: 13 8.979 1.713 0.135 0.619 0.833 0.417 CB 1.430 12 residues pruned to eliminate duplicates Z: 11 10.455 1.845 -0.008 0.803 0.900 0.700 N 1.540 12 residues pruned to eliminate duplicates Z: 9 15.221 2.171 0.052 0.772 1.000 0.500 N 1.852 10 residues pruned to eliminate duplicates Z: 10 13.865 2.035 0.135 0.760 1.000 0.889 CB 1.588 10 residues pruned to eliminate duplicates Z: 11 14.312 1.905 0.141 0.809 1.000 0.700 CB 1.590 10 residues pruned to eliminate duplicates Z: 11 13.392 1.821 0.205 0.750 1.000 0.600 CB 1.544 11 residues pruned to eliminate duplicates Z: 8 5.404 1.896 0.249 0.533 0.714 0.571 CB 1.169 8 residues pruned to eliminate duplicates Z: 7 5.295 1.881 0.075 0.480 1.000 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 11 7.892 1.764 0.340 0.415 0.900 0.400 CB 1.281 15 residues pruned to eliminate duplicates Z: 6 3.804 1.298 0.360 0.461 1.000 0.600 N 1.003 6 residues pruned to eliminate duplicates Z: 8 10.263 1.893 0.218 0.757 1.000 0.857 CA 1.339 8 residues pruned to eliminate duplicates Z: 9 12.269 2.026 0.674 0.440 1.000 0.625 CB 1.361 10 residues pruned to eliminate duplicates Z: 7 5.166 1.926 0.803 0.341 0.833 0.333 CB 0.866 7 residues pruned to eliminate duplicates Z: 9 11.202 1.999 0.673 0.444 1.000 0.750 CB 1.254 9 residues pruned to eliminate duplicates Z: 9 7.284 1.910 0.616 0.317 0.875 0.625 CA 1.167 9 residues pruned to eliminate duplicates Z: 12 7.825 1.808 0.400 0.323 0.909 0.455 CB 1.247 9 residues pruned to eliminate duplicates Z: 7 3.794 1.704 0.151 0.375 0.833 0.667 CA 1.083 7 residues pruned to eliminate duplicates Z: 9 11.539 1.921 0.446 0.566 0.875 0.625 CA 1.575 9 residues pruned to eliminate duplicates Z: 13 6.849 1.664 0.357 0.456 0.750 0.333 CB 1.222 13 residues pruned to eliminate duplicates Z: 10 7.276 1.844 0.307 0.544 0.778 0.556 CB 1.240 10 residues pruned to eliminate duplicates Z: 6 5.033 1.602 0.222 0.483 1.000 0.400 CB 1.170 Z: 7 4.458 1.685 0.542 0.296 0.667 0.500 O 1.321 12 residues pruned to eliminate duplicates Z: 7 7.005 1.850 0.595 0.266 1.000 0.500 N 1.265 17 residues pruned to eliminate duplicates Z: 6 3.534 1.461 0.763 0.426 0.600 0.600 N 1.105 6 residues pruned to eliminate duplicates Z: 11 9.518 1.831 0.563 0.400 0.900 0.600 N 1.298 11 residues pruned to eliminate duplicates Z: 12 8.520 1.758 0.444 0.363 0.909 0.455 N 1.289 12 residues pruned to eliminate duplicates Z: 11 9.210 1.778 0.539 0.404 1.000 0.500 N 1.177 11 residues pruned to eliminate duplicates Z: 23 20.873 1.932 0.474 0.720 0.955 0.682 CB 1.342 23 residues pruned to eliminate duplicates Z: 22 22.608 1.966 0.452 0.789 0.952 0.667 CB 1.408 22 residues pruned to eliminate duplicates Z: 14 12.771 1.890 0.570 0.568 0.923 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 20 28.316 2.084 0.665 0.833 0.895 0.789 CB 1.570 20 residues pruned to eliminate duplicates Z: 20 32.109 2.107 0.811 0.808 0.947 0.632 CB 1.557 20 residues pruned to eliminate duplicates Z: 22 29.983 1.974 0.862 0.810 0.952 0.714 CB 1.426 22 residues pruned to eliminate duplicates Z: 20 37.580 2.094 0.912 0.835 1.000 0.579 CB 1.613 37 residues pruned to eliminate duplicates Z: 20 35.822 2.072 0.833 0.928 0.947 0.632 CB 1.599 20 residues pruned to eliminate duplicates Z: 21 29.644 2.017 0.927 0.835 0.900 0.750 CB 1.419 21 residues pruned to eliminate duplicates Z: 14 25.581 2.068 1.052 0.839 0.923 0.538 CB 1.353 14 residues pruned to eliminate duplicates Z: 22 29.111 2.034 0.846 0.758 0.952 0.619 CB 1.412 22 residues pruned to eliminate duplicates Z: 19 17.522 1.888 0.769 0.709 0.722 0.667 CB 1.416 19 residues pruned to eliminate duplicates Z: 21 31.938 2.034 1.068 0.851 0.900 0.450 CB 1.397 21 residues pruned to eliminate duplicates Z: 21 34.985 2.049 1.013 0.845 0.950 0.600 CB 1.485 22 residues pruned to eliminate duplicates Z: 20 37.357 2.036 1.052 0.923 0.947 0.474 CB 1.522 20 residues pruned to eliminate duplicates Z: 21 29.648 1.964 1.002 0.849 0.900 0.450 CB 1.389 21 residues pruned to eliminate duplicates Z: 21 31.143 2.000 0.915 0.835 0.900 0.450 CB 1.513 21 residues pruned to eliminate duplicates Z: 15 8.475 1.793 0.408 0.278 0.857 0.429 CB 1.345 14 residues pruned to eliminate duplicates Z: 6 2.719 1.398 0.804 0.309 1.000 0.600 CA 0.596 6 residues pruned to eliminate duplicates Z: 15 9.429 1.788 0.453 0.350 0.929 0.500 CB 1.230 15 residues pruned to eliminate duplicates Z: 6 3.473 1.440 0.294 0.254 1.000 0.200 CB 1.106 6 residues pruned to eliminate duplicates Z: 16 10.278 1.856 0.414 0.360 0.800 0.400 CB 1.469 16 residues pruned to eliminate duplicates Z: 16 7.362 1.763 0.457 0.267 0.800 0.267 N 1.205 16 residues pruned to eliminate duplicates Z: 19 11.294 1.732 0.423 0.308 0.944 0.389 CB 1.415 19 residues pruned to eliminate duplicates Z: 23 9.501 1.755 0.361 0.348 0.818 0.545 CB 1.223 23 residues pruned to eliminate duplicates Z: 21 11.297 1.829 0.388 0.373 0.900 0.450 CB 1.267 21 residues pruned to eliminate duplicates Z: 21 11.711 1.802 0.260 0.401 0.950 0.450 CB 1.347 21 residues pruned to eliminate duplicates Z: 7 5.933 1.625 0.573 0.739 0.833 0.500 CB 0.918 7 residues pruned to eliminate duplicates Z: 20 12.724 1.800 0.468 0.425 0.895 0.526 CB 1.336 20 residues pruned to eliminate duplicates Z: 10 15.446 1.884 1.145 0.877 0.889 0.556 CB 1.041 10 residues pruned to eliminate duplicates Z: 12 18.020 1.886 0.991 0.731 1.000 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 12 14.166 1.834 0.701 0.729 1.000 0.727 CB 1.114 12 residues pruned to eliminate duplicates Z: 11 8.561 1.767 0.732 0.737 0.700 0.600 CB 1.022 11 residues pruned to eliminate duplicates Z: 12 8.118 1.741 0.685 0.524 0.909 0.727 CB 0.896 12 residues pruned to eliminate duplicates Z: 11 14.802 1.826 1.116 0.779 0.900 0.700 CB 1.053 11 residues pruned to eliminate duplicates Z: 10 10.668 1.833 0.654 0.580 0.889 0.444 CB 1.221 10 residues pruned to eliminate duplicates Z: 10 12.147 1.815 0.795 0.589 0.889 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 10 13.062 1.786 0.875 0.623 1.000 0.778 CB 1.158 8 residues pruned to eliminate duplicates Z: 13 13.321 1.809 0.955 0.697 0.833 0.583 CB 1.090 13 residues pruned to eliminate duplicates Z: 8 9.138 1.740 0.733 0.787 0.714 0.286 CB 1.247 7 residues pruned to eliminate duplicates Z: 9 10.425 1.762 0.661 0.673 0.875 0.500 CB 1.227 8 residues pruned to eliminate duplicates Z: 8 7.889 1.786 0.658 0.646 0.857 0.286 CB 1.025 8 residues pruned to eliminate duplicates Z: 8 5.433 1.685 0.254 0.664 0.857 0.286 CB 0.974 8 residues pruned to eliminate duplicates Z: 9 8.543 1.701 0.959 0.622 0.875 0.375 N 0.924 9 residues pruned to eliminate duplicates Z: 17 17.752 1.893 0.423 0.837 1.000 0.875 CB 1.233 16 residues pruned to eliminate duplicates Z: 16 20.488 2.032 0.514 0.856 1.000 0.733 CB 1.268 16 residues pruned to eliminate duplicates Z: 9 10.821 1.828 0.334 0.745 0.875 0.750 CB 1.440 10 residues pruned to eliminate duplicates Z: 12 11.471 1.750 0.536 0.771 0.818 0.455 CB 1.237 11 residues pruned to eliminate duplicates Z: 16 21.990 2.004 0.757 0.787 1.000 0.600 CB 1.253 17 residues pruned to eliminate duplicates Z: 14 14.816 1.919 0.676 0.743 0.923 0.615 CB 1.113 14 residues pruned to eliminate duplicates Z: 13 20.362 2.057 0.746 0.771 1.000 0.667 CB 1.288 13 residues pruned to eliminate duplicates Z: 10 18.669 2.091 0.854 0.681 1.000 0.556 CB 1.360 10 residues pruned to eliminate duplicates Z: 14 17.982 1.972 0.686 0.818 1.000 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 15 16.324 2.007 0.650 0.756 0.786 0.429 CB 1.335 15 residues pruned to eliminate duplicates Z: 12 16.496 2.067 0.786 0.738 0.909 0.727 CB 1.197 12 residues pruned to eliminate duplicates Z: 14 18.997 2.094 0.486 0.794 1.000 0.769 CA 1.309 14 residues pruned to eliminate duplicates Z: 14 14.612 1.780 0.458 0.694 0.923 0.385 CB 1.417 14 residues pruned to eliminate duplicates Z: 12 18.082 1.903 0.570 0.762 1.000 0.727 CB 1.446 12 residues pruned to eliminate duplicates Z: 13 15.276 1.799 0.535 0.717 0.917 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 16 15.364 1.706 0.498 0.712 0.933 0.667 CB 1.373 16 residues pruned to eliminate duplicates Z: 11 21.678 1.952 0.801 0.833 0.900 0.600 C 1.625 11 residues pruned to eliminate duplicates Z: 14 18.183 1.754 0.750 0.699 1.000 0.538 CB 1.371 14 residues pruned to eliminate duplicates Z: 15 14.057 1.681 0.696 0.633 0.857 0.357 CB 1.357 15 residues pruned to eliminate duplicates Z: 14 18.267 1.759 0.513 0.735 1.000 0.769 CB 1.542 14 residues pruned to eliminate duplicates Z: 15 11.362 1.669 0.607 0.533 0.714 0.571 O 1.534 15 residues pruned to eliminate duplicates Z: 21 16.482 1.865 0.549 0.508 0.850 0.500 CB 1.488 21 residues pruned to eliminate duplicates Z: 21 16.297 1.843 0.452 0.551 0.850 0.750 CB 1.524 21 residues pruned to eliminate duplicates Z: 10 4.986 1.771 0.241 0.405 0.778 0.111 CB 1.074 10 residues pruned to eliminate duplicates Z: 9 5.561 1.860 0.139 0.446 0.750 0.500 CB 1.309 9 residues pruned to eliminate duplicates Z: 6 8.740 2.159 0.031 0.641 1.000 0.600 CB 1.540 6 residues pruned to eliminate duplicates Z: 8 5.622 1.873 0.044 0.462 0.857 0.571 CB 1.318 8 residues pruned to eliminate duplicates Z: 9 4.271 1.824 -0.050 0.478 0.750 0.500 CB 1.189 9 residues pruned to eliminate duplicates Z: 9 6.581 1.891 0.036 0.538 0.875 0.625 CB 1.307 9 residues pruned to eliminate duplicates Z: 22 7.318 1.526 0.124 0.348 0.857 0.476 N 1.281 22 residues pruned to eliminate duplicates Z: 26 13.568 1.724 0.423 0.525 0.880 0.400 CB 1.226 26 residues pruned to eliminate duplicates Z: 18 17.982 1.838 0.704 0.634 0.882 0.588 CA 1.391 18 residues pruned to eliminate duplicates Z: 15 15.559 1.935 0.460 0.711 1.000 0.500 CA 1.215 15 residues pruned to eliminate duplicates Z: 16 18.838 1.934 0.650 0.676 0.933 0.667 CB 1.389 16 residues pruned to eliminate duplicates Z: 13 18.699 2.094 0.649 0.765 0.833 0.667 CA 1.483 13 residues pruned to eliminate duplicates Z: 13 18.357 2.078 0.630 0.730 0.917 0.417 CA 1.388 13 residues pruned to eliminate duplicates Z: 17 27.596 2.055 0.790 0.908 0.938 0.688 CA 1.421 17 residues pruned to eliminate duplicates Z: 18 30.217 2.038 0.826 0.913 0.941 0.588 CA 1.481 18 residues pruned to eliminate duplicates Z: 18 31.791 2.009 0.972 0.892 0.941 0.706 CA 1.485 18 residues pruned to eliminate duplicates Z: 19 26.981 1.948 0.918 0.813 0.889 0.333 CA 1.459 19 residues pruned to eliminate duplicates Z: 17 31.739 2.065 0.949 0.879 0.938 0.438 CB 1.525 17 residues pruned to eliminate duplicates Z: 19 32.695 1.978 0.916 0.908 1.000 0.500 CA 1.444 19 residues pruned to eliminate duplicates Z: 18 29.758 2.005 0.901 0.884 0.941 0.471 CB 1.453 18 residues pruned to eliminate duplicates Z: 18 32.772 2.018 1.011 0.898 0.941 0.412 CB 1.489 18 residues pruned to eliminate duplicates Z: 18 29.831 2.014 0.890 0.893 0.941 0.353 CA 1.450 18 residues pruned to eliminate duplicates Z: 8 8.541 1.645 0.716 0.660 1.000 0.714 CB 0.986 8 residues pruned to eliminate duplicates Z: 20 26.212 1.878 1.022 0.811 0.842 0.474 CA 1.435 20 residues pruned to eliminate duplicates Z: 7 6.572 1.970 0.090 0.678 0.833 0.833 CB 1.273 7 residues pruned to eliminate duplicates Z: 8 7.438 2.041 0.039 0.775 0.857 0.571 CB 1.214 8 residues pruned to eliminate duplicates Z: 9 7.959 1.970 0.234 0.741 1.000 0.625 CB 0.932 9 residues pruned to eliminate duplicates Z: 8 9.117 2.018 0.450 0.789 0.857 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 7 10.245 2.080 0.290 0.764 1.000 0.333 CB 1.233 7 residues pruned to eliminate duplicates Z: 9 12.574 1.915 0.602 0.744 1.000 0.750 CA 1.165 9 residues pruned to eliminate duplicates Z: 11 12.628 1.652 0.680 0.750 1.000 0.400 CB 1.151 10 residues pruned to eliminate duplicates Z: 9 14.918 1.888 0.803 0.873 1.000 0.250 CB 1.128 9 residues pruned to eliminate duplicates Z: 16 6.396 1.768 0.493 0.487 0.667 0.267 CB 0.951 16 residues pruned to eliminate duplicates Z: 16 7.840 1.841 0.675 0.461 0.733 0.200 CB 0.932 16 residues pruned to eliminate duplicates Z: 13 5.940 1.750 0.570 0.302 0.667 0.250 CB 1.167 14 residues pruned to eliminate duplicates Z: 11 8.032 1.843 0.620 0.706 0.600 0.400 CB 1.176 11 residues pruned to eliminate duplicates Z: 13 9.569 1.818 0.541 0.614 0.750 0.417 CB 1.181 13 residues pruned to eliminate duplicates Z: 14 9.531 1.822 0.558 0.553 0.846 0.462 CB 1.045 14 residues pruned to eliminate duplicates Z: 10 15.201 2.044 0.558 0.659 1.000 0.556 CB 1.373 15 residues pruned to eliminate duplicates Z: 10 12.984 1.868 0.593 0.773 0.889 0.667 CB 1.286 9 residues pruned to eliminate duplicates Z: 9 10.330 2.005 0.352 0.742 0.750 0.375 CB 1.445 9 residues pruned to eliminate duplicates Z: 11 15.429 2.004 0.484 0.625 1.000 0.500 CA 1.459 11 residues pruned to eliminate duplicates Z: 20 13.472 1.781 0.326 0.492 1.000 0.526 N 1.320 21 residues pruned to eliminate duplicates Z: 7 3.030 1.513 0.737 0.356 0.667 0.333 CA 0.825 7 residues pruned to eliminate duplicates Z: 19 15.532 1.868 0.474 0.533 0.944 0.556 CB 1.362 26 residues pruned to eliminate duplicates Z: 6 2.490 1.509 0.416 0.362 0.800 0.800 N 0.755 6 residues pruned to eliminate duplicates Z: 7 5.678 1.759 0.374 0.419 1.000 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 8 3.726 1.756 0.520 0.368 0.714 0.429 CB 0.851 8 residues pruned to eliminate duplicates Z: 18 5.524 1.620 0.383 0.289 0.765 0.294 N 0.991 18 residues pruned to eliminate duplicates Z: 7 8.649 2.043 0.355 0.557 0.833 0.667 CA 1.448 7 residues pruned to eliminate duplicates Z: 9 6.003 1.743 0.045 0.529 1.000 0.625 CB 1.133 9 residues pruned to eliminate duplicates Z: 9 15.359 2.002 0.463 0.793 1.000 0.875 CA 1.434 9 residues pruned to eliminate duplicates Z: 18 11.115 1.876 0.120 0.638 0.882 0.706 CA 1.277 18 residues pruned to eliminate duplicates Z: 15 16.087 1.939 0.590 0.749 0.929 0.643 CB 1.202 15 residues pruned to eliminate duplicates Z: 13 23.136 2.142 0.879 0.835 0.833 0.167 CB 1.491 13 residues pruned to eliminate duplicates Z: 19 36.348 2.151 0.801 0.924 1.000 0.667 CB 1.554 21 residues pruned to eliminate duplicates Z: 19 28.270 2.131 0.651 0.891 0.889 0.778 CB 1.532 19 residues pruned to eliminate duplicates Z: 19 32.849 2.098 0.862 0.904 0.889 0.611 CB 1.588 19 residues pruned to eliminate duplicates Z: 18 30.039 2.119 0.689 0.905 0.941 0.588 CB 1.539 18 residues pruned to eliminate duplicates Z: 20 34.049 2.078 0.817 0.877 1.000 0.737 CB 1.503 20 residues pruned to eliminate duplicates Z: 18 32.740 2.160 0.785 0.840 1.000 0.647 CB 1.537 18 residues pruned to eliminate duplicates Z: 20 26.962 2.096 0.834 0.776 0.895 0.526 CB 1.409 20 residues pruned to eliminate duplicates Z: 21 31.624 2.067 0.797 0.830 0.900 0.500 CB 1.591 21 residues pruned to eliminate duplicates Z: 19 34.533 2.141 0.698 0.929 1.000 0.778 CB 1.566 19 residues pruned to eliminate duplicates Z: 19 38.501 2.143 0.844 0.935 1.000 0.722 CB 1.601 19 residues pruned to eliminate duplicates Z: 19 41.064 2.093 0.978 0.926 1.000 0.500 CB 1.639 19 residues pruned to eliminate duplicates Z: 9 10.031 1.863 0.405 0.712 0.875 0.625 CB 1.278 8 residues pruned to eliminate duplicates Z: 8 14.789 1.999 0.502 0.717 1.000 0.857 CA 1.529 8 residues pruned to eliminate duplicates Z: 11 7.614 1.894 0.264 0.808 0.900 0.700 CB 0.854 11 residues pruned to eliminate duplicates Z: 19 15.013 2.042 0.451 0.454 0.889 0.556 CB 1.408 21 residues pruned to eliminate duplicates Z: 11 16.694 2.121 0.584 0.760 1.000 0.700 CA 1.247 11 residues pruned to eliminate duplicates Z: 18 14.979 2.103 0.287 0.560 0.882 0.588 CB 1.435 18 residues pruned to eliminate duplicates Z: 15 15.052 1.969 0.718 0.629 0.786 0.357 CA 1.340 15 residues pruned to eliminate duplicates Z: 11 16.035 2.147 0.697 0.674 0.900 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 12 21.246 2.107 0.899 0.871 0.909 0.636 CA 1.285 12 residues pruned to eliminate duplicates Z: 13 14.683 2.016 1.025 0.712 0.750 0.500 CA 1.142 13 residues pruned to eliminate duplicates Z: 12 21.467 2.100 0.919 0.807 0.909 0.636 CB 1.352 12 residues pruned to eliminate duplicates Z: 11 19.119 2.085 0.979 0.796 0.900 0.700 CA 1.255 11 residues pruned to eliminate duplicates Z: 6 3.188 1.237 0.334 0.726 1.000 0.800 N 0.704 Z: 7 5.540 1.243 0.529 0.708 1.000 0.167 N 0.985 13 residues pruned to eliminate duplicates Z: 18 15.084 1.881 0.455 0.442 1.000 0.588 CB 1.418 20 residues pruned to eliminate duplicates Z: 6 7.099 1.763 0.747 0.280 1.000 0.400 CA 1.322 6 residues pruned to eliminate duplicates Z: 20 10.464 1.886 0.305 0.352 0.895 0.632 CB 1.280 20 residues pruned to eliminate duplicates Z: 16 12.002 1.985 0.501 0.382 0.933 0.600 CB 1.264 16 residues pruned to eliminate duplicates Z: 16 10.340 2.015 0.354 0.358 0.867 0.533 CB 1.316 16 residues pruned to eliminate duplicates Z: 17 12.289 1.904 0.577 0.421 0.875 0.562 CB 1.270 17 residues pruned to eliminate duplicates Z: 23 11.425 1.885 0.402 0.323 0.818 0.500 CB 1.368 17 residues pruned to eliminate duplicates 282 residues left after pruning, divided into chains as follows: A: 7 B: 28 C: 9 D: 12 E: 10 F: 12 G: 10 H: 6 I: 20 J: 19 K: 12 L: 9 M: 17 N: 20 O: 11 P: 19 Q: 19 R: 18 S: 24 CC for partial structure against native data = 23.55 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.442, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.558, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3220 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 617 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 26.921 2.026 0.455 0.886 0.947 0.684 CB 1.596 B: 7 6.741 1.910 0.205 0.408 1.000 0.500 CB 1.318 C: 10 9.363 1.893 0.305 0.457 1.000 0.556 CB 1.320 D: 14 11.699 1.868 0.563 0.490 1.000 0.538 CB 1.123 8 residues pruned to eliminate duplicates E: 11 10.379 2.112 0.135 0.788 0.900 0.700 CB 1.181 F: 11 18.340 2.059 0.870 0.855 0.900 0.700 CB 1.236 11 residues pruned to eliminate duplicates G: 20 31.940 1.971 0.856 0.914 1.000 0.737 CB 1.416 H: 10 15.154 2.032 0.150 0.814 1.000 0.667 CA 1.645 I: 21 27.081 1.982 0.658 0.870 0.950 0.800 CB 1.417 21 residues pruned to eliminate duplicates J: 11 8.987 1.760 0.235 0.461 0.900 0.500 O 1.511 K: 8 11.856 2.094 0.071 0.876 1.000 0.714 CB 1.452 8 residues pruned to eliminate duplicates L: 10 15.528 2.025 0.373 0.805 0.889 0.778 CA 1.605 10 residues pruned to eliminate duplicates M: 11 14.688 1.846 0.410 0.818 1.000 0.600 CB 1.354 11 residues pruned to eliminate duplicates N: 20 41.206 2.083 0.976 0.912 1.000 0.579 CB 1.626 20 residues pruned to eliminate duplicates O: 6 11.727 2.034 0.343 0.664 1.000 0.800 CB 1.649 P: 7 4.750 1.642 0.319 0.452 0.833 0.667 N 1.129 Q: 17 18.920 1.910 0.322 0.864 0.938 0.750 CB 1.465 17 residues pruned to eliminate duplicates R: 16 13.026 1.857 0.424 0.738 0.800 0.600 CA 1.284 16 residues pruned to eliminate duplicates S: 20 27.970 2.087 0.718 0.877 0.947 0.895 CB 1.372 20 residues pruned to eliminate duplicates T: 7 10.634 1.828 0.215 0.823 1.000 0.667 O 1.477 7 residues pruned to eliminate duplicates U: 20 24.417 2.015 0.323 0.903 1.000 0.737 CB 1.498 20 residues pruned to eliminate duplicates V: 20 23.248 1.889 0.429 0.925 1.000 0.737 CB 1.387 20 residues pruned to eliminate duplicates W: 11 10.051 1.885 0.349 0.573 0.900 0.600 CB 1.295 X: 9 19.079 2.171 0.335 0.871 1.000 0.625 CB 1.698 10 residues pruned to eliminate duplicates Y: 11 5.354 1.663 0.173 0.513 0.700 0.300 CB 1.225 8 residues pruned to eliminate duplicates Z: 10 12.692 1.711 0.259 0.910 1.000 0.889 N 1.393 8 residues pruned to eliminate duplicates Z: 9 8.877 1.740 0.322 0.641 1.000 0.750 CB 1.196 10 residues pruned to eliminate duplicates Z: 19 20.158 1.886 0.404 0.884 1.000 0.611 CB 1.297 Z: 8 16.306 1.854 1.246 0.819 0.714 0.714 CB 1.571 Z: 7 4.480 1.672 0.305 0.389 0.833 0.500 CB 1.131 Z: 19 31.895 2.097 0.767 0.922 0.944 0.722 CB 1.511 19 residues pruned to eliminate duplicates Z: 15 14.993 1.975 0.262 0.762 1.000 0.643 CB 1.274 Z: 8 12.637 1.913 0.403 0.788 0.857 0.571 CB 1.613 8 residues pruned to eliminate duplicates Z: 18 23.545 1.988 0.826 0.858 0.941 0.706 CB 1.231 18 residues pruned to eliminate duplicates Z: 19 25.526 2.020 0.575 0.905 1.000 0.500 CB 1.346 19 residues pruned to eliminate duplicates Z: 10 11.217 1.880 0.900 0.515 1.000 0.889 CB 1.031 Z: 12 13.167 1.831 0.875 0.605 0.909 0.636 CB 1.151 12 residues pruned to eliminate duplicates Z: 12 9.805 1.725 0.562 0.856 0.909 0.727 CB 0.890 9 residues pruned to eliminate duplicates Z: 7 17.431 2.070 0.526 0.822 1.000 1.000 CA 1.703 7 residues pruned to eliminate duplicates Z: 20 29.995 2.054 0.855 0.876 0.895 0.579 CB 1.467 20 residues pruned to eliminate duplicates Z: 10 6.979 1.849 0.401 0.362 0.889 0.333 CB 1.172 10 residues pruned to eliminate duplicates Z: 6 6.253 1.754 0.272 0.707 1.000 0.400 CB 1.039 Z: 10 9.551 1.801 0.104 0.652 1.000 0.778 CB 1.389 10 residues pruned to eliminate duplicates Z: 7 6.038 1.847 0.130 0.581 0.833 0.667 CB 1.311 Z: 7 5.126 1.973 -0.035 0.484 0.833 0.667 CB 1.341 Z: 16 20.958 2.038 0.660 0.885 1.000 0.600 CB 1.155 15 residues pruned to eliminate duplicates Z: 6 2.812 1.797 0.195 0.422 0.600 0.600 CB 1.058 6 residues pruned to eliminate duplicates Z: 15 21.806 1.986 0.626 0.874 1.000 0.643 CB 1.313 15 residues pruned to eliminate duplicates Z: 15 17.826 1.998 0.466 0.875 0.929 0.714 CB 1.275 15 residues pruned to eliminate duplicates Z: 11 19.608 1.838 0.625 0.870 1.000 0.400 C 1.516 Z: 9 16.129 1.993 0.600 0.843 1.000 0.875 CB 1.332 Z: 16 23.509 1.962 0.760 0.845 0.933 0.667 CB 1.401 16 residues pruned to eliminate duplicates Z: 8 13.909 1.995 0.418 0.680 1.000 0.714 CB 1.576 10 residues pruned to eliminate duplicates Z: 11 14.826 1.810 0.337 0.860 1.000 0.900 CB 1.424 11 residues pruned to eliminate duplicates Z: 15 18.089 2.000 0.632 0.819 0.857 0.857 CB 1.311 15 residues pruned to eliminate duplicates Z: 19 23.712 1.938 0.491 0.926 0.944 0.778 CA 1.435 19 residues pruned to eliminate duplicates Z: 7 16.879 2.104 0.381 0.824 1.000 0.833 N 1.790 7 residues pruned to eliminate duplicates Z: 8 5.062 1.774 -0.100 0.427 1.000 0.571 CB 1.292 Z: 10 12.822 2.005 0.288 0.808 0.889 0.778 CB 1.424 10 residues pruned to eliminate duplicates Z: 21 27.903 1.999 0.507 0.861 0.950 0.750 CB 1.603 21 residues pruned to eliminate duplicates Z: 8 7.106 1.795 0.662 0.570 0.857 0.714 CB 0.981 Z: 16 20.359 1.884 0.386 0.887 1.000 0.600 CA 1.451 16 residues pruned to eliminate duplicates Z: 9 14.015 1.787 0.549 0.891 1.000 0.875 N 1.287 11 residues pruned to eliminate duplicates Z: 17 12.628 1.751 0.358 0.780 0.938 0.625 CB 1.106 17 residues pruned to eliminate duplicates Z: 15 24.510 2.081 0.808 0.884 1.000 0.786 CB 1.257 16 residues pruned to eliminate duplicates Z: 13 13.009 1.806 0.088 0.777 1.000 0.500 CB 1.496 13 residues pruned to eliminate duplicates Z: 10 8.555 1.899 0.779 0.362 0.889 0.667 CB 1.102 10 residues pruned to eliminate duplicates Z: 15 17.475 1.948 0.388 0.860 1.000 0.786 CA 1.271 15 residues pruned to eliminate duplicates Z: 12 6.282 1.747 -0.047 0.532 0.909 0.545 CB 1.212 Z: 16 19.657 1.945 0.634 0.865 0.933 0.800 CB 1.253 15 residues pruned to eliminate duplicates Z: 15 23.897 2.032 0.819 0.817 0.929 0.714 CB 1.413 14 residues pruned to eliminate duplicates Z: 20 16.819 1.868 0.345 0.875 0.947 0.789 CA 1.179 20 residues pruned to eliminate duplicates Z: 8 4.109 1.466 0.485 0.352 0.714 0.571 CA 1.172 Z: 9 11.622 1.926 0.387 0.881 1.000 0.875 CB 1.113 9 residues pruned to eliminate duplicates Z: 9 9.020 1.844 0.113 0.529 1.000 0.500 CB 1.510 11 residues pruned to eliminate duplicates Z: 6 3.619 1.914 -0.270 0.553 1.000 0.600 CB 1.100 6 residues pruned to eliminate duplicates Z: 21 22.289 1.829 0.555 0.841 1.000 0.650 CB 1.307 21 residues pruned to eliminate duplicates Z: 19 7.903 1.669 0.405 0.431 0.889 0.667 CB 0.960 10 residues pruned to eliminate duplicates Z: 7 8.194 2.036 0.218 0.705 0.667 0.667 N 1.679 7 residues pruned to eliminate duplicates Z: 16 22.679 2.052 0.681 0.859 1.000 0.600 CB 1.249 16 residues pruned to eliminate duplicates Z: 7 5.905 1.669 0.641 0.495 0.667 0.667 CB 1.326 6 residues pruned to eliminate duplicates Z: 10 15.660 1.997 0.571 0.776 0.889 0.556 CB 1.467 10 residues pruned to eliminate duplicates Z: 11 21.912 1.879 0.821 0.833 1.000 0.500 CB 1.519 11 residues pruned to eliminate duplicates Z: 20 27.411 1.970 0.596 0.902 1.000 0.526 CB 1.427 20 residues pruned to eliminate duplicates Z: 11 11.782 1.840 0.493 0.807 0.900 0.700 CB 1.153 11 residues pruned to eliminate duplicates Z: 14 12.434 1.846 0.442 0.454 1.000 0.615 N 1.358 Z: 6 5.576 1.641 0.428 0.612 0.800 0.800 CA 1.197 6 residues pruned to eliminate duplicates Z: 10 6.938 1.732 0.196 0.423 1.000 0.444 CB 1.211 7 residues pruned to eliminate duplicates Z: 10 7.559 1.710 0.420 0.574 0.889 0.444 CB 1.086 21 residues pruned to eliminate duplicates Z: 12 9.356 1.671 0.061 0.808 1.000 0.818 CB 1.217 11 residues pruned to eliminate duplicates Z: 11 13.707 2.030 0.240 0.853 1.000 0.700 CB 1.272 11 residues pruned to eliminate duplicates Z: 11 9.669 1.734 0.472 0.650 0.900 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 10 15.456 1.923 0.665 0.841 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 10 11.336 1.828 0.341 0.843 0.778 0.667 CB 1.476 10 residues pruned to eliminate duplicates Z: 8 8.053 1.766 0.516 0.391 1.000 0.571 CB 1.276 Z: 19 37.534 2.103 1.230 0.874 1.000 0.500 CB 1.373 20 residues pruned to eliminate duplicates Z: 8 14.702 1.924 0.799 0.762 0.857 0.429 CB 1.484 8 residues pruned to eliminate duplicates Z: 9 4.192 1.527 0.595 0.509 0.500 0.500 N 1.207 Z: 6 3.374 1.292 0.803 0.443 0.800 0.600 N 0.858 Z: 7 2.695 1.387 0.178 0.372 0.833 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 19 24.961 2.100 0.342 0.900 0.944 0.889 CA 1.579 19 residues pruned to eliminate duplicates Z: 6 14.597 2.028 0.773 0.807 1.000 1.000 CA 1.390 6 residues pruned to eliminate duplicates Z: 8 4.668 1.497 0.342 0.829 1.000 0.571 CB 0.661 Z: 14 13.848 1.658 0.447 0.811 0.923 0.692 CB 1.324 14 residues pruned to eliminate duplicates Z: 20 28.139 2.035 0.470 0.871 1.000 0.789 CB 1.573 20 residues pruned to eliminate duplicates Z: 17 42.893 2.174 1.097 0.936 1.000 0.375 CB 1.638 17 residues pruned to eliminate duplicates Z: 6 3.798 1.537 0.267 0.420 0.800 0.600 N 1.186 6 residues pruned to eliminate duplicates Z: 13 20.865 2.030 0.496 0.877 1.000 0.500 CB 1.441 13 residues pruned to eliminate duplicates 6 0.502 1.737 0.448 0.734 0.600 0.400 CB 0.121 ? Z: 13 11.434 1.860 0.443 0.360 1.000 0.583 CB 1.430 12 residues pruned to eliminate duplicates Z: 18 30.101 2.011 0.848 0.916 0.941 0.588 CB 1.474 19 residues pruned to eliminate duplicates Z: 6 2.784 1.855 1.019 0.844 1.000 1.000 CB 0.247 Z: 11 5.225 1.518 1.236 0.177 0.900 0.400 CB 0.798 Z: 11 4.860 1.655 0.357 0.391 0.700 0.400 CB 1.098 11 residues pruned to eliminate duplicates Z: 8 6.510 1.943 -0.039 0.675 1.000 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 10 9.550 1.883 0.795 0.821 0.778 0.556 CB 0.917 10 residues pruned to eliminate duplicates Z: 12 17.703 1.764 0.532 0.843 1.000 0.818 CB 1.471 12 residues pruned to eliminate duplicates Z: 8 3.182 1.745 0.232 0.801 0.857 0.857 CB 0.502 Z: 10 11.939 1.999 0.078 0.908 1.000 0.889 CB 1.312 10 residues pruned to eliminate duplicates Z: 7 6.309 1.900 0.389 0.844 0.833 0.667 CB 0.871 Z: 7 9.316 1.580 0.765 0.774 0.833 0.500 N 1.285 7 residues pruned to eliminate duplicates Z: 8 7.177 1.783 0.440 0.421 0.857 0.714 CB 1.338 8 residues pruned to eliminate duplicates Z: 20 22.468 1.949 0.471 0.921 0.947 0.737 CA 1.336 20 residues pruned to eliminate duplicates Z: 8 2.452 1.338 0.547 0.296 0.571 0.286 CA 0.985 Z: 6 3.749 1.673 -0.099 0.563 1.000 0.400 O 1.046 Z: 12 18.070 1.664 0.891 0.873 1.000 0.727 CB 1.262 11 residues pruned to eliminate duplicates Z: 10 13.406 2.108 0.371 0.790 0.889 0.778 CB 1.348 11 residues pruned to eliminate duplicates Z: 11 9.771 1.792 0.443 0.663 0.800 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 9 5.358 1.596 0.269 0.422 0.750 0.375 N 1.353 Z: 6 2.678 1.216 0.447 0.433 0.800 0.600 CB 0.912 Z: 8 4.417 1.354 0.642 0.744 0.714 0.429 CB 0.845 Z: 9 12.897 1.880 0.552 0.744 0.875 0.625 CA 1.436 9 residues pruned to eliminate duplicates Z: 6 4.573 1.675 0.336 0.486 0.800 0.800 CA 1.159 6 residues pruned to eliminate duplicates Z: 12 14.691 1.775 0.390 0.860 0.909 0.727 CB 1.452 11 residues pruned to eliminate duplicates Z: 20 38.040 2.067 1.064 0.903 0.947 0.526 CB 1.539 20 residues pruned to eliminate duplicates Z: 19 23.854 1.947 0.740 0.877 0.833 0.556 CA 1.446 18 residues pruned to eliminate duplicates Z: 19 33.140 2.078 0.730 0.902 0.944 0.611 CB 1.641 22 residues pruned to eliminate duplicates Z: 8 3.141 1.918 0.240 0.328 0.714 0.429 CB 0.844 Z: 6 2.571 1.679 -0.095 0.466 0.800 0.800 CB 0.980 6 residues pruned to eliminate duplicates Z: 11 14.998 2.088 0.555 0.730 1.000 0.600 CA 1.188 11 residues pruned to eliminate duplicates Z: 13 14.867 1.702 0.353 0.879 1.000 0.917 CB 1.351 11 residues pruned to eliminate duplicates Z: 22 22.200 1.815 0.333 0.875 1.000 0.667 CB 1.456 19 residues pruned to eliminate duplicates Z: 8 6.579 1.758 0.606 0.388 0.857 0.429 CB 1.157 Z: 9 8.336 1.926 0.199 0.585 0.875 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 6 3.910 1.655 0.270 0.631 1.000 0.800 CB 0.736 Z: 7 8.904 2.071 0.239 0.556 1.000 0.833 CB 1.341 7 residues pruned to eliminate duplicates Z: 11 20.090 2.122 0.654 0.786 1.000 0.800 CB 1.408 10 residues pruned to eliminate duplicates Z: 6 3.086 1.429 0.121 0.488 0.800 0.800 N 1.090 6 residues pruned to eliminate duplicates Z: 6 12.453 1.996 0.392 0.855 1.000 1.000 CA 1.480 6 residues pruned to eliminate duplicates Z: 21 6.820 1.658 0.460 0.168 0.750 0.300 CB 1.258 21 residues pruned to eliminate duplicates Z: 8 8.052 1.826 0.361 0.847 0.857 0.714 CB 1.061 7 residues pruned to eliminate duplicates Z: 19 22.165 1.916 0.873 0.843 0.833 0.500 CB 1.301 19 residues pruned to eliminate duplicates Z: 14 20.164 1.994 0.400 0.876 1.000 0.846 CB 1.457 14 residues pruned to eliminate duplicates Z: 7 3.474 1.424 -0.109 0.700 1.000 0.333 CB 0.931 7 residues pruned to eliminate duplicates Z: 11 5.617 1.415 0.582 0.465 0.900 0.500 CB 0.914 Z: 7 8.380 1.886 0.403 0.442 1.000 0.833 CB 1.373 7 residues pruned to eliminate duplicates Z: 8 6.696 1.689 -0.024 0.862 1.000 1.000 CB 1.127 8 residues pruned to eliminate duplicates Z: 16 20.042 1.827 0.943 0.847 0.867 0.600 CB 1.249 16 residues pruned to eliminate duplicates Z: 10 7.486 1.762 0.021 0.617 1.000 0.667 CB 1.241 11 residues pruned to eliminate duplicates Z: 14 13.803 1.622 0.462 0.855 0.923 0.846 CB 1.290 14 residues pruned to eliminate duplicates Z: 10 12.943 2.031 0.511 0.677 1.000 0.556 CA 1.195 10 residues pruned to eliminate duplicates Z: 8 4.579 1.383 0.661 0.348 0.857 0.286 CB 1.037 8 residues pruned to eliminate duplicates Z: 6 3.996 1.506 0.718 0.484 0.800 0.600 C 0.877 Z: 6 3.580 1.653 0.032 0.608 1.000 0.400 CB 0.847 Z: 18 23.673 1.995 0.539 0.850 1.000 0.706 CA 1.385 19 residues pruned to eliminate duplicates Z: 7 6.769 1.620 0.343 0.504 1.000 0.667 N 1.265 Z: 12 5.492 1.763 0.527 0.382 0.818 0.455 CB 0.852 Z: 13 14.039 1.790 0.396 0.778 0.917 0.250 CB 1.385 13 residues pruned to eliminate duplicates Z: 12 4.461 1.488 0.665 0.313 0.727 0.273 N 0.918 7 residues pruned to eliminate duplicates Z: 7 2.609 1.433 0.642 0.275 0.667 0.333 N 0.876 Z: 15 8.511 1.742 0.531 0.361 0.786 0.500 CB 1.262 15 residues pruned to eliminate duplicates Z: 7 5.011 1.612 0.905 0.336 0.833 0.667 CB 0.956 9 residues pruned to eliminate duplicates Z: 7 5.551 1.616 0.356 0.511 0.833 0.500 CB 1.227 8 residues pruned to eliminate duplicates Z: 8 5.100 1.668 0.560 0.516 0.714 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 11 6.622 1.820 0.197 0.514 0.800 0.600 CA 1.186 11 residues pruned to eliminate duplicates Z: 9 9.638 1.842 0.188 0.678 1.000 0.750 N 1.322 9 residues pruned to eliminate duplicates Z: 6 8.118 1.856 0.520 0.593 0.800 0.600 CB 1.472 6 residues pruned to eliminate duplicates Z: 8 2.410 1.338 0.292 0.345 1.000 0.571 O 0.623 Z: 6 7.096 1.630 0.399 0.494 1.000 1.000 CA 1.400 Z: 7 13.007 2.011 0.167 0.835 1.000 1.000 CA 1.695 7 residues pruned to eliminate duplicates Z: 10 14.566 2.139 0.342 0.801 0.889 0.778 CB 1.462 10 residues pruned to eliminate duplicates 8 1.978 1.507 0.303 0.209 0.714 0.429 N 0.752 ? Z: 10 8.382 1.833 0.389 0.350 1.000 0.444 CB 1.291 10 residues pruned to eliminate duplicates Z: 6 2.651 1.476 0.311 0.100 0.800 0.200 CB 1.276 Z: 9 6.732 1.751 0.123 0.458 0.875 0.625 CB 1.444 9 residues pruned to eliminate duplicates Z: 19 12.379 1.776 0.355 0.644 0.833 0.444 CB 1.272 12 residues pruned to eliminate duplicates Z: 10 7.426 1.655 0.449 0.618 0.778 0.556 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 6.173 1.754 0.259 0.448 1.000 0.556 CB 0.982 10 residues pruned to eliminate duplicates Z: 9 10.181 1.736 0.445 0.900 1.000 0.750 CB 1.025 8 residues pruned to eliminate duplicates Z: 6 5.276 1.935 -0.026 0.747 0.800 0.800 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 8.817 1.910 0.093 0.670 1.000 0.800 N 1.614 6 residues pruned to eliminate duplicates Z: 9 9.299 1.691 0.523 0.890 0.750 0.625 CB 1.224 9 residues pruned to eliminate duplicates Z: 7 3.656 1.659 0.167 0.336 0.833 0.667 CB 1.108 Z: 9 10.471 1.857 0.283 0.666 1.000 0.625 CB 1.333 9 residues pruned to eliminate duplicates Z: 15 6.572 1.793 0.332 0.336 0.714 0.500 CB 1.232 15 residues pruned to eliminate duplicates 6 1.742 1.597 0.192 0.178 0.800 0.000 CB 0.755 ? Z: 16 23.659 1.921 0.804 0.880 0.933 0.533 CB 1.368 16 residues pruned to eliminate duplicates Z: 6 3.063 1.513 0.778 0.343 0.600 0.400 CB 1.007 7 residues pruned to eliminate duplicates Z: 7 3.821 1.768 0.380 0.355 0.667 0.667 CB 1.122 7 residues pruned to eliminate duplicates 6 1.107 1.000 1.072 0.490 0.600 0.400 N 0.402 ? Z: 6 5.799 1.930 -0.213 0.541 1.000 0.400 N 1.640 Z: 21 12.755 1.756 0.444 0.539 0.900 0.550 CB 1.203 15 residues pruned to eliminate duplicates Z: 7 4.748 1.795 0.356 0.808 1.000 0.833 CB 0.609 Z: 7 3.331 1.314 0.249 0.540 1.000 1.000 CB 0.797 5 residues pruned to eliminate duplicates Z: 19 24.029 1.949 0.577 0.884 1.000 0.722 CA 1.331 19 residues pruned to eliminate duplicates Z: 9 7.523 1.814 0.448 0.549 0.875 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 7 3.528 1.790 0.153 0.684 0.833 0.667 CB 0.707 Z: 8 2.702 1.496 0.078 0.320 0.714 0.571 N 1.081 Z: 9 6.223 1.597 0.767 0.520 0.750 0.375 CA 1.019 9 residues pruned to eliminate duplicates Z: 9 7.152 1.954 0.290 0.736 0.625 0.250 N 1.299 9 residues pruned to eliminate duplicates Z: 14 8.894 1.485 0.739 0.353 0.846 0.385 CB 1.323 Z: 15 16.332 1.716 0.441 0.857 1.000 0.786 CB 1.301 15 residues pruned to eliminate duplicates Z: 8 4.537 1.601 0.476 0.476 0.857 0.571 CB 0.867 7 residues pruned to eliminate duplicates Z: 6 6.664 1.606 0.458 0.831 1.000 0.400 CA 0.957 6 residues pruned to eliminate duplicates Z: 7 5.007 1.463 0.429 0.368 0.833 0.500 CB 1.352 Z: 6 4.110 1.571 0.597 0.298 0.800 0.400 O 1.147 Z: 8 3.591 1.667 0.355 0.387 0.571 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 7 3.134 1.478 0.284 0.512 0.667 0.500 O 0.999 Z: 19 25.169 1.937 0.681 0.853 0.944 0.556 CB 1.425 19 residues pruned to eliminate duplicates 6 1.291 1.200 -0.259 0.679 0.800 0.400 N 0.688 ? Z: 6 7.359 1.464 0.748 0.654 1.000 0.600 C 1.114 6 residues pruned to eliminate duplicates Z: 9 2.272 1.419 -0.049 0.695 0.875 0.625 CB 0.569 9 residues pruned to eliminate duplicates Z: 18 12.465 1.803 0.247 0.618 0.882 0.412 CB 1.364 28 residues pruned to eliminate duplicates Z: 9 5.001 1.571 1.111 0.348 0.750 0.500 CB 0.838 Z: 8 8.341 1.888 0.112 0.719 0.857 0.714 CA 1.438 8 residues pruned to eliminate duplicates Z: 14 20.942 1.979 0.805 0.807 1.000 0.538 CB 1.244 14 residues pruned to eliminate duplicates Z: 6 3.226 1.225 0.632 0.491 0.800 0.600 N 0.910 Z: 8 4.895 1.553 0.116 0.598 1.000 0.571 CA 0.972 Z: 8 2.782 1.298 0.357 0.315 0.857 0.429 N 0.855 Z: 8 3.784 1.403 0.466 0.468 0.714 0.429 N 1.005 Z: 7 3.104 1.437 0.517 0.335 0.667 0.500 O 1.044 6 residues pruned to eliminate duplicates Z: 9 7.177 1.833 0.049 0.552 1.000 0.625 CB 1.254 Z: 22 28.100 2.001 0.614 0.856 0.952 0.667 CB 1.471 22 residues pruned to eliminate duplicates Z: 7 4.442 1.517 0.474 0.548 0.833 0.500 CB 0.928 6 residues pruned to eliminate duplicates Z: 6 7.323 1.850 0.400 0.806 1.000 0.800 CB 0.968 6 residues pruned to eliminate duplicates Z: 6 3.651 1.691 0.107 0.629 1.000 0.800 CB 0.772 Z: 6 2.843 1.630 0.051 0.587 0.800 0.600 CB 0.853 Z: 7 2.002 1.520 0.085 0.092 0.667 0.333 CB 1.257 Z: 9 17.915 1.928 0.462 0.853 1.000 0.625 C 1.661 9 residues pruned to eliminate duplicates Z: 6 7.660 1.744 0.096 0.837 1.000 0.600 N 1.340 Z: 6 4.476 1.344 0.784 0.792 0.800 0.600 N 0.808 Z: 11 4.171 1.480 0.180 0.361 0.900 0.500 CB 0.975 11 residues pruned to eliminate duplicates 7 1.827 1.516 0.008 0.327 0.667 0.333 CB 0.886 ? Z: 9 4.230 1.608 0.379 0.197 0.750 0.375 CB 1.290 Z: 8 4.688 1.635 0.233 0.429 0.857 0.714 CB 1.104 Z: 10 16.306 1.848 0.966 0.776 1.000 0.889 CB 1.173 9 residues pruned to eliminate duplicates Z: 6 2.899 1.564 0.016 0.635 0.800 0.800 CB 0.899 Z: 6 4.536 1.192 0.906 0.750 0.800 0.600 C 0.892 Z: 6 4.771 1.371 1.278 0.460 0.800 0.600 CA 0.890 Z: 13 15.125 1.840 0.498 0.786 1.000 0.500 CA 1.232 13 residues pruned to eliminate duplicates Z: 10 2.766 1.483 0.981 0.277 0.556 0.333 CB 0.727 Z: 13 4.716 1.670 0.413 0.403 0.750 0.417 CB 0.852 13 residues pruned to eliminate duplicates Z: 10 2.467 1.451 0.263 0.206 0.667 0.333 CB 0.954 Z: 6 3.069 1.190 0.437 0.722 1.000 0.600 O 0.657 Z: 8 3.758 1.376 0.613 0.249 0.857 0.286 CA 0.997 Z: 10 16.870 1.679 0.697 0.868 1.000 0.889 CB 1.443 9 residues pruned to eliminate duplicates Z: 14 13.943 1.805 0.618 0.779 0.846 0.462 CA 1.223 14 residues pruned to eliminate duplicates 6 1.598 1.270 0.647 0.304 0.800 0.600 N 0.531 ? Z: 8 2.099 1.666 -0.323 0.387 0.857 0.429 CB 0.925 8 residues pruned to eliminate duplicates Z: 10 11.429 1.934 0.629 0.765 0.778 0.556 CB 1.229 10 residues pruned to eliminate duplicates Z: 7 5.666 1.309 0.705 0.603 1.000 0.667 C 0.939 6 1.292 1.525 0.013 0.597 1.000 0.800 CB 0.341 ? Z: 19 25.095 1.995 0.483 0.869 1.000 0.833 CA 1.461 22 residues pruned to eliminate duplicates Z: 12 13.512 2.030 0.627 0.733 0.909 0.818 CA 1.100 11 residues pruned to eliminate duplicates Z: 15 19.681 2.016 0.753 0.763 0.857 0.571 CB 1.375 15 residues pruned to eliminate duplicates Z: 15 13.466 1.937 0.487 0.645 1.000 0.786 CB 1.091 15 residues pruned to eliminate duplicates Z: 14 12.136 1.849 0.535 0.539 0.923 0.538 CB 1.237 14 residues pruned to eliminate duplicates Z: 6 2.697 1.711 1.026 0.805 1.000 0.600 CB 0.267 Z: 8 3.264 1.496 0.544 0.373 0.571 0.429 N 1.071 Z: 7 3.928 1.574 0.757 0.362 0.833 0.333 CB 0.807 Z: 6 3.328 1.705 -0.060 0.739 0.800 0.600 CB 0.937 Using tripeptides from previous cycle as seeds Z: 7 9.015 1.874 0.371 0.415 1.000 0.833 CB 1.566 7 residues pruned to eliminate duplicates Z: 10 4.757 1.603 0.191 0.313 0.889 0.778 CA 1.150 8 residues pruned to eliminate duplicates Z: 15 14.937 1.701 0.569 0.773 1.000 0.429 CB 1.175 15 residues pruned to eliminate duplicates Z: 16 12.158 1.667 0.467 0.611 0.933 0.533 CB 1.238 16 residues pruned to eliminate duplicates Z: 19 16.901 1.707 0.505 0.695 0.944 0.556 CB 1.374 21 residues pruned to eliminate duplicates Z: 13 17.454 1.749 0.608 0.810 0.917 0.667 CB 1.493 13 residues pruned to eliminate duplicates Z: 14 16.255 1.789 0.652 0.724 0.846 0.615 CB 1.473 14 residues pruned to eliminate duplicates Z: 13 18.972 1.887 0.555 0.818 0.917 0.667 CB 1.544 13 residues pruned to eliminate duplicates Z: 19 16.939 1.742 0.556 0.711 0.889 0.611 CB 1.369 19 residues pruned to eliminate duplicates Z: 16 14.073 1.757 0.589 0.630 0.867 0.467 CB 1.329 16 residues pruned to eliminate duplicates Z: 17 17.948 1.798 0.581 0.730 0.938 0.500 CB 1.369 20 residues pruned to eliminate duplicates Z: 13 17.949 1.749 0.672 0.841 0.917 0.333 N 1.442 13 residues pruned to eliminate duplicates Z: 22 15.861 1.866 0.481 0.603 0.857 0.238 CB 1.325 28 residues pruned to eliminate duplicates Z: 20 15.582 1.729 0.715 0.519 0.842 0.316 CB 1.406 20 residues pruned to eliminate duplicates Z: 11 4.798 1.797 0.337 0.257 0.700 0.200 CB 1.193 11 residues pruned to eliminate duplicates Z: 11 6.749 1.755 0.310 0.360 0.900 0.200 CB 1.200 11 residues pruned to eliminate duplicates Z: 8 7.121 1.977 0.458 0.494 0.714 0.286 CB 1.315 8 residues pruned to eliminate duplicates Z: 7 5.197 2.066 -0.225 0.405 1.000 0.000 CB 1.466 7 residues pruned to eliminate duplicates Z: 9 5.518 1.798 0.169 0.338 1.000 0.500 CB 1.108 9 residues pruned to eliminate duplicates Z: 8 4.210 1.909 0.002 0.431 0.714 0.286 CB 1.251 8 residues pruned to eliminate duplicates Z: 9 5.713 1.860 0.117 0.367 0.875 0.625 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 7.274 1.814 0.329 0.582 0.875 0.625 CB 1.127 9 residues pruned to eliminate duplicates Z: 9 6.973 1.778 0.130 0.640 0.875 0.625 CB 1.231 9 residues pruned to eliminate duplicates Z: 9 5.842 1.724 0.396 0.415 0.750 0.500 N 1.251 9 residues pruned to eliminate duplicates Z: 11 16.370 1.877 0.422 0.860 1.000 0.700 CB 1.426 Z: 9 20.009 2.188 0.352 0.866 1.000 0.750 CB 1.750 10 residues pruned to eliminate duplicates Z: 6 5.440 2.032 -0.006 0.662 0.600 0.400 O 1.726 6 residues pruned to eliminate duplicates Z: 9 19.816 2.173 0.390 0.836 1.000 0.625 CB 1.736 9 residues pruned to eliminate duplicates Z: 8 11.774 2.158 0.122 0.850 0.857 0.571 CB 1.588 8 residues pruned to eliminate duplicates Z: 12 9.446 1.748 0.171 0.568 0.818 0.818 CA 1.592 12 residues pruned to eliminate duplicates Z: 12 8.924 1.846 -0.006 0.649 0.818 0.545 N 1.560 12 residues pruned to eliminate duplicates Z: 11 11.582 1.966 0.298 0.684 0.800 0.500 CB 1.516 11 residues pruned to eliminate duplicates Z: 17 9.073 1.648 0.401 0.453 0.750 0.500 N 1.375 17 residues pruned to eliminate duplicates Z: 12 13.613 1.772 0.626 0.596 0.909 0.545 N 1.430 11 residues pruned to eliminate duplicates Z: 6 3.256 1.483 0.357 0.283 1.000 0.200 CB 0.924 Z: 7 3.430 1.621 0.284 0.437 0.667 0.333 CB 1.077 3 residues pruned to eliminate duplicates Z: 6 3.551 1.539 0.369 0.331 0.800 0.400 N 1.133 6 residues pruned to eliminate duplicates Z: 11 8.943 1.839 0.729 0.306 1.000 0.600 CB 1.104 18 residues pruned to eliminate duplicates Z: 20 29.961 2.051 0.771 0.867 0.895 0.632 CB 1.548 20 residues pruned to eliminate duplicates Z: 16 23.269 2.118 0.361 0.797 1.000 0.867 CB 1.607 16 residues pruned to eliminate duplicates Z: 22 25.563 2.022 0.683 0.753 0.952 0.762 CB 1.373 22 residues pruned to eliminate duplicates Z: 25 29.689 1.956 0.847 0.779 0.958 0.542 CB 1.369 25 residues pruned to eliminate duplicates Z: 21 27.333 2.019 0.751 0.773 0.900 0.600 CB 1.509 21 residues pruned to eliminate duplicates Z: 22 26.033 2.006 0.716 0.812 0.905 0.762 CB 1.390 22 residues pruned to eliminate duplicates Z: 21 28.647 2.012 0.814 0.781 1.000 0.700 CB 1.370 21 residues pruned to eliminate duplicates Z: 22 27.090 1.985 0.780 0.783 0.952 0.714 CB 1.369 22 residues pruned to eliminate duplicates Z: 23 30.717 1.991 1.068 0.787 0.864 0.545 CB 1.432 23 residues pruned to eliminate duplicates Z: 12 23.113 2.066 1.019 0.830 0.909 0.455 CB 1.382 12 residues pruned to eliminate duplicates Z: 23 24.605 1.961 0.868 0.769 0.818 0.455 CB 1.379 23 residues pruned to eliminate duplicates Z: 20 38.931 2.090 1.089 0.834 1.000 0.421 CB 1.533 26 residues pruned to eliminate duplicates Z: 20 34.248 2.060 1.093 0.866 0.947 0.474 CB 1.409 19 residues pruned to eliminate duplicates Z: 21 29.258 2.006 1.083 0.841 0.900 0.550 CB 1.297 21 residues pruned to eliminate duplicates Z: 21 38.738 2.066 1.198 0.850 0.950 0.550 CB 1.487 21 residues pruned to eliminate duplicates Z: 18 41.401 2.141 1.158 0.922 1.000 0.588 CB 1.529 18 residues pruned to eliminate duplicates Z: 21 25.428 1.976 1.034 0.835 0.800 0.400 CB 1.325 21 residues pruned to eliminate duplicates Z: 23 27.288 1.994 0.990 0.773 0.909 0.500 CB 1.266 23 residues pruned to eliminate duplicates Z: 17 10.417 1.824 0.468 0.391 0.875 0.375 CB 1.247 23 residues pruned to eliminate duplicates Z: 7 4.849 1.373 0.373 0.352 1.000 0.500 CB 1.233 7 residues pruned to eliminate duplicates Z: 12 7.215 1.850 0.435 0.310 0.727 0.545 CB 1.391 12 residues pruned to eliminate duplicates Z: 16 6.994 1.849 0.331 0.326 0.733 0.533 CB 1.211 16 residues pruned to eliminate duplicates Z: 19 10.762 1.810 0.435 0.331 0.833 0.333 N 1.411 19 residues pruned to eliminate duplicates Z: 21 10.504 1.714 0.237 0.355 0.950 0.650 CB 1.364 19 residues pruned to eliminate duplicates Z: 7 3.880 1.433 0.320 0.401 1.000 0.667 O 0.930 7 residues pruned to eliminate duplicates Z: 11 5.791 1.663 0.201 0.460 0.900 0.500 N 1.061 11 residues pruned to eliminate duplicates Z: 22 9.193 1.618 0.381 0.406 0.810 0.476 N 1.225 17 residues pruned to eliminate duplicates Z: 7 5.085 1.465 0.640 0.805 0.833 0.500 O 0.795 7 residues pruned to eliminate duplicates Z: 23 11.529 1.713 0.349 0.446 0.864 0.682 CB 1.303 23 residues pruned to eliminate duplicates Z: 12 13.578 1.795 0.615 0.732 0.909 0.636 CB 1.260 12 residues pruned to eliminate duplicates Z: 12 15.023 1.803 0.684 0.733 0.909 0.636 CB 1.330 12 residues pruned to eliminate duplicates Z: 12 19.324 1.662 0.961 0.841 1.000 0.636 CB 1.333 11 residues pruned to eliminate duplicates Z: 11 18.809 1.812 0.881 0.845 1.000 0.700 CB 1.298 11 residues pruned to eliminate duplicates Z: 8 18.580 1.905 0.775 0.803 1.000 0.857 CB 1.593 9 residues pruned to eliminate duplicates Z: 7 15.513 2.103 0.482 0.796 1.000 1.000 CB 1.568 7 residues pruned to eliminate duplicates Z: 12 16.013 1.834 0.773 0.647 0.818 0.545 CB 1.582 12 residues pruned to eliminate duplicates Z: 10 13.257 1.770 0.625 0.606 0.889 0.778 CB 1.562 10 residues pruned to eliminate duplicates Z: 22 13.292 1.740 0.484 0.559 0.857 0.429 CB 1.238 22 residues pruned to eliminate duplicates Z: 10 14.837 1.930 0.744 0.584 0.889 0.778 CB 1.524 10 residues pruned to eliminate duplicates Z: 7 7.385 1.831 1.025 0.651 0.667 0.500 CB 1.059 Z: 6 5.514 1.815 0.927 0.707 0.600 0.400 N 0.973 6 residues pruned to eliminate duplicates Z: 8 6.247 1.602 0.847 0.608 0.857 0.571 CB 0.840 6 residues pruned to eliminate duplicates Z: 7 7.842 1.769 0.973 0.739 0.667 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 5.023 1.785 0.597 0.679 0.833 0.333 CB 0.732 6 residues pruned to eliminate duplicates Z: 15 18.225 2.000 0.308 0.865 1.000 0.857 CB 1.364 15 residues pruned to eliminate duplicates Z: 7 4.676 1.735 0.292 0.747 0.667 0.333 N 1.024 7 residues pruned to eliminate duplicates Z: 14 14.017 2.035 0.093 0.767 0.923 0.692 CA 1.495 14 residues pruned to eliminate duplicates Z: 9 8.066 1.693 0.685 0.370 0.875 0.375 CB 1.314 9 residues pruned to eliminate duplicates Z: 17 20.646 1.988 0.552 0.770 1.000 0.938 CB 1.317 17 residues pruned to eliminate duplicates Z: 15 23.349 2.080 0.797 0.790 1.000 0.857 CB 1.294 15 residues pruned to eliminate duplicates Z: 17 23.281 1.966 0.846 0.752 1.000 0.812 CB 1.281 17 residues pruned to eliminate duplicates Z: 18 19.512 1.928 0.764 0.724 0.941 0.824 CB 1.208 18 residues pruned to eliminate duplicates Z: 15 20.270 1.970 0.891 0.816 0.857 0.500 CB 1.289 15 residues pruned to eliminate duplicates Z: 13 27.765 2.120 1.221 0.805 0.917 0.333 CB 1.423 14 residues pruned to eliminate duplicates Z: 16 27.473 2.018 1.078 0.828 1.000 0.667 CB 1.273 15 residues pruned to eliminate duplicates Z: 15 28.363 2.027 0.930 0.843 1.000 0.643 CB 1.443 15 residues pruned to eliminate duplicates Z: 17 29.238 2.031 0.986 0.867 1.000 0.750 CB 1.325 16 residues pruned to eliminate duplicates Z: 16 24.337 1.972 0.987 0.804 0.867 0.600 CB 1.419 16 residues pruned to eliminate duplicates Z: 16 23.492 1.935 1.021 0.800 0.933 0.467 N 1.278 16 residues pruned to eliminate duplicates Z: 17 17.620 1.870 0.358 0.726 0.938 0.625 CA 1.509 17 residues pruned to eliminate duplicates Z: 15 20.700 1.950 0.517 0.775 1.000 0.571 CA 1.466 15 residues pruned to eliminate duplicates Z: 16 15.972 1.901 0.334 0.738 0.867 0.533 CA 1.516 16 residues pruned to eliminate duplicates Z: 17 19.339 1.921 0.463 0.798 0.938 0.625 CB 1.413 16 residues pruned to eliminate duplicates Z: 20 22.756 1.892 0.563 0.845 0.947 0.579 CA 1.386 20 residues pruned to eliminate duplicates Z: 16 20.351 1.944 0.577 0.789 0.933 0.533 CA 1.425 16 residues pruned to eliminate duplicates Z: 15 18.516 1.918 0.579 0.797 0.929 0.714 CA 1.356 15 residues pruned to eliminate duplicates Z: 12 20.591 1.986 0.762 0.704 1.000 0.545 CA 1.473 12 residues pruned to eliminate duplicates Z: 19 28.895 1.990 0.735 0.899 1.000 0.556 CB 1.410 19 residues pruned to eliminate duplicates Z: 17 26.648 2.013 0.896 0.883 0.875 0.562 CB 1.442 17 residues pruned to eliminate duplicates Z: 16 26.858 2.004 1.000 0.805 0.933 0.600 CA 1.421 16 residues pruned to eliminate duplicates Z: 12 22.964 1.886 1.062 0.714 1.000 0.545 CA 1.467 12 residues pruned to eliminate duplicates Z: 20 26.764 1.958 0.779 0.841 0.895 0.526 CA 1.469 20 residues pruned to eliminate duplicates Z: 16 21.982 1.987 0.938 0.806 0.800 0.533 CB 1.410 16 residues pruned to eliminate duplicates Z: 18 31.983 2.019 0.914 0.889 0.941 0.529 CA 1.535 18 residues pruned to eliminate duplicates Z: 19 34.086 1.999 0.850 0.903 1.000 0.722 CA 1.548 19 residues pruned to eliminate duplicates Z: 18 29.216 2.008 0.750 0.897 0.941 0.471 CB 1.534 18 residues pruned to eliminate duplicates Z: 20 31.207 1.932 0.855 0.900 1.000 0.579 CB 1.427 20 residues pruned to eliminate duplicates Z: 7 7.552 1.867 0.525 0.671 0.833 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 6 6.193 1.956 0.548 0.793 0.800 0.400 CB 0.884 6 residues pruned to eliminate duplicates Z: 6 5.385 2.034 0.342 0.738 0.600 0.000 CB 1.187 6 residues pruned to eliminate duplicates Z: 8 9.668 1.914 0.485 0.677 1.000 0.143 CB 1.093 8 residues pruned to eliminate duplicates Z: 9 12.463 1.773 0.873 0.830 0.875 0.500 CA 1.140 9 residues pruned to eliminate duplicates Z: 9 14.684 1.801 0.802 0.845 1.000 0.625 CA 1.189 9 residues pruned to eliminate duplicates Z: 9 11.470 1.807 0.901 0.814 0.750 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 9 14.082 1.802 0.951 0.824 0.875 0.375 CB 1.222 9 residues pruned to eliminate duplicates Z: 8 5.183 1.540 0.574 0.344 1.000 0.429 CA 0.957 8 residues pruned to eliminate duplicates Z: 10 11.810 1.974 0.705 0.732 0.778 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 10 13.552 1.992 0.778 0.619 0.889 0.333 CB 1.282 10 residues pruned to eliminate duplicates Z: 11 12.625 1.982 0.736 0.600 0.800 0.200 CB 1.318 11 residues pruned to eliminate duplicates Z: 16 9.493 1.759 0.618 0.486 0.800 0.333 CB 1.092 16 residues pruned to eliminate duplicates Z: 14 9.391 1.809 0.610 0.550 0.846 0.308 CB 1.007 14 residues pruned to eliminate duplicates Z: 13 12.294 1.904 0.491 0.581 0.833 0.583 CA 1.388 13 residues pruned to eliminate duplicates Z: 13 12.907 1.904 0.285 0.682 0.917 0.667 CB 1.405 13 residues pruned to eliminate duplicates Z: 13 14.172 1.898 0.450 0.649 0.917 0.667 CB 1.412 13 residues pruned to eliminate duplicates Z: 11 14.038 2.014 0.440 0.631 0.900 0.500 CB 1.503 11 residues pruned to eliminate duplicates Z: 22 11.801 1.765 0.461 0.445 0.810 0.333 CB 1.306 17 residues pruned to eliminate duplicates Z: 6 2.759 1.590 0.547 0.300 0.600 0.400 N 1.046 Z: 11 13.863 1.925 0.394 0.823 0.900 0.500 CB 1.372 11 residues pruned to eliminate duplicates Z: 11 12.228 2.042 0.380 0.749 0.800 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 13 17.559 2.088 0.313 0.777 0.917 0.333 CB 1.579 13 residues pruned to eliminate duplicates Z: 12 20.315 2.132 0.528 0.794 0.909 0.545 CB 1.598 12 residues pruned to eliminate duplicates Z: 14 21.560 2.029 0.560 0.768 1.000 0.385 CB 1.490 14 residues pruned to eliminate duplicates Z: 19 16.395 1.917 0.451 0.588 0.944 0.500 CB 1.351 19 residues pruned to eliminate duplicates Z: 14 16.131 1.910 0.791 0.817 0.846 0.615 CB 1.174 14 residues pruned to eliminate duplicates Z: 21 28.447 2.062 0.560 0.853 0.900 0.800 CB 1.623 20 residues pruned to eliminate duplicates Z: 20 28.251 1.989 0.652 0.876 0.895 0.632 CB 1.603 20 residues pruned to eliminate duplicates Z: 15 22.903 2.076 0.775 0.687 0.857 0.571 N 1.632 15 residues pruned to eliminate duplicates Z: 20 33.201 2.093 0.703 0.866 0.947 0.632 CB 1.651 20 residues pruned to eliminate duplicates Z: 22 29.042 1.992 0.627 0.780 0.952 0.571 CB 1.604 22 residues pruned to eliminate duplicates Z: 18 38.167 2.113 0.857 0.919 1.000 0.471 CB 1.663 20 residues pruned to eliminate duplicates Z: 19 31.318 2.037 0.783 0.886 0.889 0.611 N 1.650 19 residues pruned to eliminate duplicates Z: 13 11.874 1.930 0.838 0.370 0.750 0.417 CB 1.481 13 residues pruned to eliminate duplicates Z: 20 17.788 1.929 0.646 0.573 0.789 0.368 CB 1.517 20 residues pruned to eliminate duplicates Z: 9 7.295 1.569 0.795 0.548 0.750 0.375 N 1.165 9 residues pruned to eliminate duplicates Z: 19 16.687 1.958 0.614 0.559 0.833 0.611 CA 1.411 20 residues pruned to eliminate duplicates Z: 6 4.800 1.572 0.942 0.151 1.000 0.200 CA 1.081 6 residues pruned to eliminate duplicates Z: 18 18.310 2.121 0.387 0.559 0.941 0.529 CB 1.514 18 residues pruned to eliminate duplicates Z: 18 16.433 2.089 0.431 0.525 0.941 0.588 CB 1.382 18 residues pruned to eliminate duplicates Z: 18 18.827 2.077 0.596 0.602 0.882 0.529 CB 1.416 18 residues pruned to eliminate duplicates Z: 14 10.247 1.954 0.410 0.414 0.923 0.538 CB 1.222 14 residues pruned to eliminate duplicates Z: 18 14.948 2.122 0.380 0.514 0.882 0.412 CB 1.384 18 residues pruned to eliminate duplicates Z: 11 12.957 2.054 0.640 0.562 0.900 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 12 16.981 2.126 0.499 0.715 1.000 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 12 14.022 2.094 0.321 0.704 1.000 0.727 CB 1.269 12 residues pruned to eliminate duplicates Z: 12 13.442 2.117 0.553 0.685 0.818 0.636 CA 1.272 12 residues pruned to eliminate duplicates Z: 12 15.747 2.119 0.570 0.754 0.909 0.545 CA 1.252 12 residues pruned to eliminate duplicates Z: 11 20.805 2.158 0.742 0.758 1.000 0.500 CA 1.391 11 residues pruned to eliminate duplicates Z: 11 17.445 2.149 0.396 0.881 1.000 0.800 CB 1.331 11 residues pruned to eliminate duplicates Z: 11 22.228 2.171 0.703 0.836 1.000 0.900 CA 1.423 11 residues pruned to eliminate duplicates Z: 7 3.756 1.604 0.173 0.443 1.000 0.833 CA 0.864 Z: 6 7.972 1.648 0.997 0.583 1.000 0.600 CB 1.000 8 residues pruned to eliminate duplicates 284 residues left after pruning, divided into chains as follows: A: 10 B: 12 C: 9 D: 9 E: 17 F: 9 G: 11 H: 11 I: 20 J: 24 K: 11 L: 10 M: 17 N: 20 O: 9 P: 25 Q: 18 R: 19 S: 23 CC for partial structure against native data = 23.29 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.439, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3206 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 600 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.593 1.840 0.534 0.620 0.889 0.667 CA 1.493 B: 21 14.249 1.944 0.760 0.380 0.850 0.450 CB 1.245 C: 7 17.617 2.019 0.655 0.826 1.000 0.833 N 1.624 D: 8 3.805 1.766 0.808 0.264 0.571 0.286 N 1.032 E: 19 28.290 2.169 0.448 0.901 0.944 0.833 CB 1.605 10 residues pruned to eliminate duplicates F: 8 14.003 2.015 0.384 0.814 0.857 0.714 CA 1.686 8 residues pruned to eliminate duplicates G: 13 13.801 1.853 0.258 0.833 0.917 0.833 CB 1.398 H: 15 22.250 1.986 0.569 0.841 0.929 0.857 CB 1.532 13 residues pruned to eliminate duplicates I: 20 35.357 2.072 0.741 0.937 1.000 0.684 CB 1.565 22 residues pruned to eliminate duplicates J: 14 23.614 2.107 0.467 0.904 1.000 0.538 CB 1.510 14 residues pruned to eliminate duplicates K: 11 14.372 2.067 0.287 0.885 1.000 1.000 CB 1.233 L: 7 6.658 1.835 0.555 0.348 0.833 0.333 CB 1.347 M: 11 15.392 2.112 0.635 0.767 1.000 0.500 CB 1.112 10 residues pruned to eliminate duplicates N: 14 22.910 1.839 0.741 0.834 1.000 0.923 O 1.487 14 residues pruned to eliminate duplicates O: 18 23.515 2.057 0.446 0.909 1.000 0.588 CB 1.361 18 residues pruned to eliminate duplicates P: 21 11.735 1.874 0.696 0.322 0.850 0.450 CB 1.182 21 residues pruned to eliminate duplicates Q: 10 15.409 2.084 0.143 0.873 1.000 0.889 CA 1.570 R: 20 40.106 2.113 1.114 0.885 1.000 0.526 CB 1.486 20 residues pruned to eliminate duplicates S: 16 24.697 1.989 0.674 0.866 0.933 0.733 CA 1.502 T: 11 15.419 1.919 0.274 0.789 1.000 0.600 N 1.547 11 residues pruned to eliminate duplicates U: 9 18.851 2.045 0.728 0.863 0.875 0.750 CB 1.582 V: 12 7.572 1.887 0.436 0.750 0.909 0.818 CB 0.741 12 residues pruned to eliminate duplicates W: 7 15.145 2.054 0.598 0.825 0.833 0.500 CB 1.706 7 residues pruned to eliminate duplicates X: 11 15.361 1.860 0.663 0.827 1.000 0.500 CB 1.183 10 residues pruned to eliminate duplicates Y: 14 16.709 1.879 0.254 0.926 1.000 0.923 CB 1.379 14 residues pruned to eliminate duplicates Z: 8 5.348 1.663 0.333 0.340 1.000 0.429 N 1.086 Z: 19 35.498 2.169 0.808 0.932 1.000 0.722 CB 1.490 19 residues pruned to eliminate duplicates Z: 15 12.599 1.891 0.447 0.363 1.000 0.571 CB 1.426 Z: 6 5.487 1.778 0.077 0.461 1.000 0.600 N 1.334 6 residues pruned to eliminate duplicates Z: 18 26.358 1.961 0.732 0.902 0.941 0.588 CA 1.426 15 residues pruned to eliminate duplicates Z: 7 8.652 2.025 0.188 0.717 1.000 0.833 CB 1.206 Z: 16 27.287 2.054 0.996 0.839 0.867 0.667 CB 1.481 Z: 8 7.768 1.854 0.209 0.593 0.857 0.714 CB 1.397 Z: 13 14.734 1.692 0.472 0.872 1.000 0.833 CB 1.245 Z: 15 27.390 2.039 0.818 0.855 1.000 0.929 CA 1.458 15 residues pruned to eliminate duplicates Z: 15 25.363 2.030 0.766 0.912 1.000 0.786 CB 1.339 15 residues pruned to eliminate duplicates Z: 17 32.996 2.134 1.160 0.902 0.938 0.438 CB 1.361 17 residues pruned to eliminate duplicates Z: 8 5.095 1.797 -0.037 0.518 0.857 0.429 CB 1.275 Z: 6 5.992 1.557 0.730 0.676 0.800 0.800 O 1.057 7 residues pruned to eliminate duplicates Z: 14 10.404 1.922 0.654 0.361 0.769 0.615 CB 1.371 14 residues pruned to eliminate duplicates Z: 12 13.457 1.891 0.302 0.838 1.000 0.909 CB 1.232 Z: 20 28.718 2.062 0.782 0.880 0.947 0.632 CB 1.371 20 residues pruned to eliminate duplicates Z: 16 23.949 2.055 0.724 0.837 0.933 0.667 CB 1.399 16 residues pruned to eliminate duplicates Z: 18 12.671 1.813 0.505 0.448 1.000 0.471 CB 1.188 18 residues pruned to eliminate duplicates Z: 10 15.043 2.087 0.333 0.817 0.889 0.889 CB 1.539 10 residues pruned to eliminate duplicates Z: 9 2.772 1.722 0.049 0.327 0.625 0.500 CB 1.050 Z: 11 15.842 1.832 0.516 0.890 1.000 0.900 CB 1.298 13 residues pruned to eliminate duplicates Z: 12 16.624 2.010 0.588 0.813 1.000 0.818 CB 1.196 12 residues pruned to eliminate duplicates Z: 13 21.581 2.079 0.484 0.920 1.000 0.583 CB 1.422 13 residues pruned to eliminate duplicates Z: 7 20.950 2.086 0.736 0.854 1.000 1.000 N 1.744 7 residues pruned to eliminate duplicates Z: 15 17.562 1.888 0.247 0.900 0.929 0.714 CB 1.533 15 residues pruned to eliminate duplicates Z: 9 7.764 1.820 0.403 0.528 0.875 0.625 CB 1.195 9 residues pruned to eliminate duplicates Z: 13 20.487 2.119 0.362 0.882 0.917 0.667 CB 1.618 13 residues pruned to eliminate duplicates Z: 12 12.918 1.857 0.210 0.876 1.000 0.818 CA 1.259 12 residues pruned to eliminate duplicates Z: 19 33.624 2.123 0.705 0.872 1.000 0.722 CB 1.597 19 residues pruned to eliminate duplicates Z: 11 14.549 1.969 0.717 0.760 1.000 0.600 CB 1.080 12 residues pruned to eliminate duplicates Z: 17 25.995 2.007 0.809 0.851 0.938 0.688 CB 1.414 17 residues pruned to eliminate duplicates Z: 17 25.315 2.059 0.648 0.874 1.000 0.812 CB 1.357 17 residues pruned to eliminate duplicates Z: 9 10.089 1.923 0.197 0.753 1.000 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 9 7.593 1.800 0.275 0.646 0.875 0.750 CB 1.167 Z: 20 25.293 1.885 0.790 0.857 0.947 0.684 CB 1.338 20 residues pruned to eliminate duplicates Z: 12 16.205 1.825 0.511 0.831 0.909 0.636 CB 1.464 12 residues pruned to eliminate duplicates Z: 12 13.597 1.893 0.471 0.864 0.909 0.727 CB 1.188 12 residues pruned to eliminate duplicates Z: 19 26.598 1.956 0.754 0.867 0.944 0.556 CA 1.415 19 residues pruned to eliminate duplicates Z: 19 20.953 1.887 0.426 0.887 1.000 0.889 CA 1.323 19 residues pruned to eliminate duplicates Z: 8 3.217 1.460 0.251 0.418 0.857 0.429 CB 0.845 Z: 18 25.952 1.981 0.601 0.869 1.000 0.647 CA 1.450 18 residues pruned to eliminate duplicates Z: 11 15.036 1.969 0.228 0.868 1.000 0.900 CA 1.438 10 residues pruned to eliminate duplicates Z: 9 7.183 1.661 0.448 0.693 0.750 0.375 N 1.180 9 residues pruned to eliminate duplicates Z: 7 22.100 2.136 0.830 0.800 1.000 0.667 N 1.777 7 residues pruned to eliminate duplicates Z: 18 23.915 1.941 0.753 0.824 0.882 0.647 CA 1.459 19 residues pruned to eliminate duplicates Z: 11 12.761 1.863 1.144 0.805 0.800 0.600 CB 0.968 11 residues pruned to eliminate duplicates Z: 16 21.152 1.903 0.324 0.894 0.933 0.800 CB 1.667 16 residues pruned to eliminate duplicates Z: 11 16.695 1.897 0.775 0.847 1.000 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 9 17.813 1.889 0.795 0.892 0.875 0.750 N 1.525 9 residues pruned to eliminate duplicates Z: 8 15.479 1.852 0.687 0.814 1.000 0.857 CA 1.426 8 residues pruned to eliminate duplicates Z: 8 5.348 1.865 0.174 0.558 0.857 0.571 CB 1.018 8 residues pruned to eliminate duplicates Z: 8 3.870 1.720 0.150 0.204 0.857 0.429 CB 1.225 Z: 11 6.741 1.730 0.403 0.388 0.900 0.500 N 1.099 Z: 21 22.258 1.832 0.639 0.862 0.950 0.400 CA 1.281 19 residues pruned to eliminate duplicates Z: 18 23.515 1.915 0.716 0.860 0.882 0.529 CA 1.446 18 residues pruned to eliminate duplicates Z: 15 23.997 1.949 1.008 0.875 0.929 0.500 CA 1.284 15 residues pruned to eliminate duplicates Z: 10 15.527 1.991 0.325 0.768 1.000 0.778 CA 1.547 9 residues pruned to eliminate duplicates Z: 13 16.544 1.855 0.560 0.848 0.917 0.750 CA 1.335 14 residues pruned to eliminate duplicates Z: 13 17.921 2.007 0.636 0.717 1.000 0.667 CB 1.294 12 residues pruned to eliminate duplicates Z: 10 16.627 1.992 0.405 0.906 0.889 0.667 CA 1.585 10 residues pruned to eliminate duplicates Z: 8 3.095 1.423 -0.125 0.279 1.000 0.429 CB 1.207 Z: 17 15.401 1.809 0.921 0.768 0.688 0.375 CB 1.271 17 residues pruned to eliminate duplicates Z: 6 2.415 1.365 -0.074 0.566 0.800 0.600 C 1.002 6 1.706 1.376 0.322 0.433 0.600 0.400 N 0.749 ? Z: 11 16.600 1.936 0.714 0.871 1.000 0.800 CB 1.154 11 residues pruned to eliminate duplicates 6 1.957 1.792 0.415 0.373 0.400 0.400 CB 0.988 ? Z: 19 20.489 2.001 0.531 0.800 0.889 0.556 CB 1.365 19 residues pruned to eliminate duplicates Z: 20 22.393 1.932 0.635 0.852 0.842 0.579 CB 1.429 20 residues pruned to eliminate duplicates Z: 11 17.397 1.896 0.814 0.809 1.000 0.700 CA 1.222 11 residues pruned to eliminate duplicates Z: 19 37.702 2.148 0.979 0.927 0.944 0.500 CB 1.551 19 residues pruned to eliminate duplicates Z: 7 4.031 1.465 0.464 0.247 1.000 0.333 CB 1.027 Z: 19 26.840 1.920 0.680 0.928 0.944 0.611 CA 1.454 19 residues pruned to eliminate duplicates Z: 18 19.565 1.961 0.737 0.852 0.882 0.471 CB 1.168 18 residues pruned to eliminate duplicates Z: 9 3.137 1.403 0.210 0.234 0.750 0.500 CA 1.186 Z: 20 33.136 2.096 1.159 0.859 0.895 0.526 CB 1.382 20 residues pruned to eliminate duplicates Z: 6 2.746 1.494 0.494 0.254 0.600 0.400 C 1.217 Z: 11 14.537 1.997 0.841 0.770 0.900 0.400 CB 1.094 11 residues pruned to eliminate duplicates Z: 10 6.191 1.485 0.498 0.710 0.778 0.667 CB 0.986 Z: 25 9.850 1.843 0.421 0.310 0.833 0.458 CB 1.138 25 residues pruned to eliminate duplicates Z: 9 11.074 1.788 0.335 0.705 1.000 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 10 3.730 1.702 0.214 0.303 0.778 0.444 CB 0.963 10 residues pruned to eliminate duplicates Z: 16 14.441 1.871 0.633 0.851 0.933 0.667 CB 0.968 16 residues pruned to eliminate duplicates Z: 7 2.367 1.486 0.178 0.840 0.833 0.833 CB 0.494 Z: 6 2.886 1.414 -0.182 0.534 1.000 0.600 O 1.079 Z: 6 2.498 1.335 0.820 0.408 0.800 0.600 CB 0.633 Z: 9 6.852 1.746 0.140 0.421 1.000 0.750 CA 1.322 9 residues pruned to eliminate duplicates Z: 8 17.515 1.953 1.015 0.761 0.857 0.714 CB 1.557 7 residues pruned to eliminate duplicates Z: 6 3.973 1.547 0.643 0.374 0.800 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 11 6.169 1.719 0.158 0.340 0.900 0.500 CB 1.296 Z: 19 24.076 2.073 0.410 0.918 0.944 0.944 CB 1.450 19 residues pruned to eliminate duplicates Z: 11 7.670 1.812 0.635 0.345 0.900 0.500 CB 1.076 9 residues pruned to eliminate duplicates Z: 21 8.388 1.838 0.355 0.351 0.750 0.400 CB 1.180 27 residues pruned to eliminate duplicates Z: 8 7.917 1.587 0.800 0.773 0.857 0.571 N 0.960 Z: 8 7.993 1.844 0.240 0.598 0.857 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 19 29.666 1.976 0.733 0.897 1.000 0.667 CA 1.462 19 residues pruned to eliminate duplicates Z: 18 32.004 2.083 0.729 0.873 1.000 0.706 CA 1.570 18 residues pruned to eliminate duplicates Z: 9 7.286 1.658 0.587 0.791 1.000 0.375 CB 0.758 Z: 15 18.499 1.787 0.423 0.880 1.000 0.929 CB 1.408 14 residues pruned to eliminate duplicates Z: 13 11.541 1.902 0.566 0.614 0.750 0.583 CB 1.338 13 residues pruned to eliminate duplicates Z: 12 6.601 1.612 0.695 0.496 0.818 0.636 CB 0.894 Z: 9 8.944 1.693 0.428 0.866 1.000 0.750 CB 0.957 9 residues pruned to eliminate duplicates Z: 11 8.586 1.980 0.521 0.332 0.800 0.500 CB 1.354 11 residues pruned to eliminate duplicates Z: 21 25.458 1.989 0.589 0.840 1.000 0.850 CB 1.343 21 residues pruned to eliminate duplicates Z: 8 5.577 1.763 0.208 0.545 0.714 0.571 N 1.326 Z: 6 2.198 1.544 -0.295 0.361 1.000 0.800 C 1.049 Z: 11 8.199 2.008 0.548 0.479 0.700 0.700 CB 1.216 11 residues pruned to eliminate duplicates Z: 10 7.605 1.734 0.252 0.612 0.778 0.667 CA 1.350 Z: 11 9.302 1.810 0.413 0.706 0.900 0.700 CA 1.060 12 residues pruned to eliminate duplicates Z: 10 12.149 2.061 0.108 0.816 0.889 0.778 CB 1.516 10 residues pruned to eliminate duplicates Z: 10 9.336 1.660 0.145 0.656 1.000 0.667 CB 1.416 10 residues pruned to eliminate duplicates Z: 8 4.627 1.502 0.583 0.533 0.714 0.429 CB 0.997 Z: 14 9.592 1.795 0.383 0.361 0.923 0.385 CB 1.347 14 residues pruned to eliminate duplicates Z: 12 6.774 1.711 0.058 0.369 0.909 0.636 CB 1.427 19 residues pruned to eliminate duplicates Z: 7 6.177 1.552 0.693 0.419 0.833 0.500 O 1.253 Z: 13 5.806 1.574 0.096 0.450 0.917 0.667 CB 1.116 13 residues pruned to eliminate duplicates Z: 7 6.990 1.861 0.219 0.420 1.000 0.833 CB 1.368 8 residues pruned to eliminate duplicates Z: 8 4.412 1.547 0.250 0.844 0.857 0.571 CA 0.748 6 residues pruned to eliminate duplicates 6 1.197 1.173 1.020 0.299 0.800 0.400 CB 0.354 ? Z: 9 13.282 1.788 0.601 0.846 1.000 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 6 4.871 1.625 0.345 0.510 0.800 0.600 O 1.233 Z: 11 14.179 1.978 0.645 0.832 0.800 0.700 CB 1.293 11 residues pruned to eliminate duplicates Z: 6 7.650 1.976 0.290 0.746 0.800 0.200 CB 1.346 6 residues pruned to eliminate duplicates Z: 14 22.362 2.012 0.501 0.874 1.000 0.615 CB 1.495 14 residues pruned to eliminate duplicates Z: 15 25.011 2.075 0.630 0.881 1.000 0.929 CB 1.431 15 residues pruned to eliminate duplicates Z: 8 3.447 1.586 0.052 0.495 1.000 0.429 N 0.785 Z: 19 29.367 1.897 0.932 0.902 0.944 0.500 CA 1.426 19 residues pruned to eliminate duplicates Z: 16 10.863 1.907 0.285 0.353 0.867 0.467 CB 1.548 14 residues pruned to eliminate duplicates Z: 10 4.615 1.610 0.324 0.373 0.778 0.444 CB 1.062 10 residues pruned to eliminate duplicates 6 1.059 1.326 0.277 0.241 0.600 0.400 CB 0.629 ? Z: 16 13.534 1.893 0.489 0.349 1.000 0.533 CB 1.461 17 residues pruned to eliminate duplicates Z: 6 3.740 1.579 0.289 0.616 0.800 0.600 CB 0.920 Z: 10 3.837 1.616 0.501 0.244 0.667 0.333 CB 1.063 Z: 6 2.359 1.389 0.385 0.377 0.600 0.400 CB 1.043 Z: 9 9.878 1.793 0.224 0.762 1.000 1.000 CA 1.260 17 residues pruned to eliminate duplicates Z: 18 32.741 2.113 0.825 0.912 0.882 0.588 CB 1.653 18 residues pruned to eliminate duplicates Z: 18 12.525 2.005 0.426 0.413 0.941 0.647 CB 1.237 18 residues pruned to eliminate duplicates Z: 7 5.203 1.572 0.215 0.597 0.833 0.500 CB 1.217 Z: 7 5.464 1.681 0.306 0.382 0.833 0.333 CB 1.382 Z: 14 14.318 1.841 0.674 0.636 0.923 0.615 CB 1.229 14 residues pruned to eliminate duplicates Z: 9 4.865 1.511 0.451 0.358 0.875 0.375 N 1.045 Z: 10 16.604 1.996 0.497 0.834 1.000 0.778 CB 1.389 10 residues pruned to eliminate duplicates Z: 9 5.039 1.601 0.104 0.541 1.000 0.500 CB 0.968 2 residues pruned to eliminate duplicates Z: 19 33.649 2.138 1.189 0.912 0.833 0.389 CB 1.440 19 residues pruned to eliminate duplicates Z: 6 5.761 1.709 0.440 0.447 1.000 0.400 O 1.106 Z: 12 9.627 1.823 0.182 0.679 0.818 0.545 CB 1.396 12 residues pruned to eliminate duplicates Z: 11 5.218 1.601 0.231 0.429 0.800 0.600 CB 1.127 11 residues pruned to eliminate duplicates Z: 6 6.788 1.795 0.145 0.783 1.000 0.800 CB 1.152 6 residues pruned to eliminate duplicates Z: 7 3.162 1.496 0.273 0.365 0.667 0.667 CA 1.177 7 residues pruned to eliminate duplicates Z: 13 14.615 1.829 0.643 0.732 0.833 0.417 CB 1.367 13 residues pruned to eliminate duplicates Z: 10 5.265 1.730 0.560 0.465 0.667 0.333 CB 1.010 7 residues pruned to eliminate duplicates Z: 17 23.674 1.988 0.612 0.843 1.000 0.750 CB 1.375 15 residues pruned to eliminate duplicates Z: 11 4.848 1.699 0.447 0.245 0.800 0.400 CB 1.046 6 residues pruned to eliminate duplicates 6 1.437 1.280 0.172 0.296 0.800 0.600 CB 0.672 ? Z: 11 5.734 1.792 0.308 0.351 0.800 0.600 CA 1.137 11 residues pruned to eliminate duplicates Z: 18 26.532 1.956 0.756 0.868 1.000 0.882 CA 1.370 18 residues pruned to eliminate duplicates Z: 10 2.854 1.356 0.315 0.283 0.778 0.444 N 0.876 Z: 20 16.057 1.956 0.442 0.601 0.947 0.632 CB 1.253 13 residues pruned to eliminate duplicates Z: 9 6.811 1.746 0.080 0.662 0.875 0.500 CB 1.256 9 residues pruned to eliminate duplicates Z: 6 9.262 1.984 0.624 0.674 0.800 0.800 N 1.369 Z: 10 8.426 1.913 0.274 0.388 0.889 0.778 N 1.460 10 residues pruned to eliminate duplicates Z: 6 4.789 1.348 0.705 0.621 0.800 0.600 N 1.039 Z: 16 6.774 1.534 0.410 0.455 0.800 0.600 CB 1.058 16 residues pruned to eliminate duplicates Z: 6 7.033 1.842 0.345 0.693 1.000 0.800 CB 1.064 Z: 6 5.077 1.807 0.209 0.743 1.000 0.600 CB 0.836 6 residues pruned to eliminate duplicates Z: 6 5.012 1.489 0.756 0.786 0.800 0.800 CB 0.833 Z: 10 3.481 1.544 0.347 0.299 0.667 0.444 CB 1.048 Z: 8 3.095 1.423 1.191 0.212 0.571 0.429 N 0.922 Z: 8 2.060 1.471 0.754 0.211 0.571 0.286 CB 0.743 Z: 8 6.044 1.840 0.023 0.503 1.000 0.286 CB 1.210 8 residues pruned to eliminate duplicates Z: 6 3.229 1.106 0.972 0.597 1.000 0.400 O 0.604 Z: 10 13.632 1.987 0.740 0.804 0.889 0.556 CB 1.134 10 residues pruned to eliminate duplicates 6 1.085 1.654 0.098 0.428 0.600 0.400 CB 0.480 ? Z: 7 4.448 1.267 1.205 0.487 1.000 0.500 CB 0.659 Z: 10 16.139 1.807 0.644 0.829 1.000 0.889 CB 1.363 10 residues pruned to eliminate duplicates Z: 9 7.028 1.932 0.226 0.539 0.875 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 10 6.013 1.543 0.606 0.397 0.667 0.444 CB 1.352 7 1.438 1.526 -0.215 0.311 0.667 0.500 CB 0.906 ? Z: 8 2.233 1.284 0.479 0.216 0.857 0.286 O 0.724 Z: 12 5.214 1.746 0.131 0.298 0.909 0.727 CB 1.096 12 residues pruned to eliminate duplicates 6 1.802 1.095 0.389 0.437 0.800 0.600 N 0.707 ? Z: 7 4.768 1.611 0.044 0.667 1.000 0.833 CB 0.992 6 residues pruned to eliminate duplicates Z: 10 4.336 1.522 0.187 0.358 0.778 0.333 N 1.198 Z: 7 9.377 1.727 0.754 0.629 1.000 0.667 N 1.119 7 residues pruned to eliminate duplicates Z: 10 10.444 1.967 0.183 0.533 1.000 0.889 CB 1.448 10 residues pruned to eliminate duplicates Z: 8 4.885 1.735 0.015 0.589 1.000 0.857 CB 0.963 8 residues pruned to eliminate duplicates Z: 6 6.922 1.810 0.108 0.816 1.000 0.600 C 1.173 6 residues pruned to eliminate duplicates Z: 9 3.400 1.437 0.537 0.449 0.750 0.375 CB 0.765 Z: 6 2.466 1.202 0.414 0.526 1.000 0.400 CB 0.633 Z: 7 4.090 1.236 0.902 0.378 0.833 0.667 CA 0.971 Z: 6 4.137 1.457 0.479 0.409 0.800 0.400 N 1.181 Z: 9 3.495 1.299 0.654 0.372 0.750 0.500 CB 0.879 Z: 9 9.525 1.752 0.764 0.748 1.000 0.500 CB 0.873 9 residues pruned to eliminate duplicates Z: 8 3.252 1.537 0.575 0.256 0.714 0.571 CB 0.941 8 residues pruned to eliminate duplicates Z: 26 8.738 1.707 0.552 0.397 0.800 0.400 CB 0.919 26 residues pruned to eliminate duplicates 8 1.898 1.489 0.661 0.264 0.429 0.429 CB 0.886 ? Z: 9 6.100 1.720 0.220 0.308 0.875 0.625 CB 1.454 9 residues pruned to eliminate duplicates 7 1.562 1.092 0.290 0.337 0.667 0.333 CB 0.812 ? Z: 6 4.457 1.421 0.109 0.723 1.000 0.800 C 1.033 Z: 7 4.279 1.278 0.367 0.693 0.833 0.667 CB 1.006 Z: 6 2.971 1.747 0.501 0.649 0.600 0.600 CB 0.735 6 residues pruned to eliminate duplicates Z: 6 4.406 1.615 0.344 0.691 1.000 0.800 CB 0.762 Z: 11 8.351 1.643 0.405 0.550 0.900 0.600 N 1.210 Z: 8 2.725 1.217 0.315 0.544 0.857 0.857 CB 0.719 Z: 7 5.762 1.779 0.193 0.545 1.000 0.833 CB 1.061 7 residues pruned to eliminate duplicates Z: 7 4.536 1.326 0.321 0.482 1.000 0.667 CA 1.076 Z: 6 2.910 1.833 0.317 0.200 1.000 0.600 CB 0.770 6 residues pruned to eliminate duplicates Z: 8 2.648 1.580 0.363 0.227 0.857 0.286 CB 0.746 Z: 9 3.377 1.550 1.231 0.497 0.625 0.250 N 0.554 Z: 7 3.627 1.736 0.550 0.432 0.833 0.667 CB 0.708 7 residues pruned to eliminate duplicates Z: 18 9.023 1.888 0.421 0.405 0.824 0.529 CB 1.095 18 residues pruned to eliminate duplicates Z: 8 9.683 1.782 0.409 0.842 0.857 0.571 CB 1.267 8 residues pruned to eliminate duplicates Z: 6 2.138 1.484 0.071 0.157 0.800 0.000 CB 1.144 Using tripeptides from previous cycle as seeds Z: 6 4.761 1.507 0.239 0.459 1.000 0.400 CA 1.189 6 residues pruned to eliminate duplicates Z: 7 11.585 1.839 0.347 0.805 1.000 1.000 CA 1.463 7 residues pruned to eliminate duplicates 6 1.948 1.403 0.152 0.344 1.000 0.400 CB 0.638 ? Z: 7 4.197 1.402 0.252 0.408 1.000 0.500 O 1.076 Z: 6 4.380 1.448 0.583 0.386 1.000 0.800 CA 0.965 6 residues pruned to eliminate duplicates Z: 11 16.255 1.888 0.420 0.823 1.000 0.600 CB 1.449 11 residues pruned to eliminate duplicates Z: 10 14.415 1.879 0.314 0.870 1.000 0.889 CB 1.420 10 residues pruned to eliminate duplicates Z: 17 16.425 1.852 0.381 0.768 0.938 0.500 CB 1.351 18 residues pruned to eliminate duplicates Z: 11 17.141 1.904 0.416 0.869 1.000 0.700 CB 1.468 11 residues pruned to eliminate duplicates Z: 10 17.165 1.855 0.646 0.829 0.889 0.556 CB 1.586 10 residues pruned to eliminate duplicates Z: 17 12.577 1.741 0.231 0.749 1.000 0.688 CB 1.175 17 residues pruned to eliminate duplicates Z: 13 16.295 1.860 0.332 0.793 1.000 0.667 CB 1.469 13 residues pruned to eliminate duplicates Z: 21 13.720 1.720 0.429 0.614 0.950 0.650 CB 1.179 21 residues pruned to eliminate duplicates Z: 18 16.893 1.746 0.440 0.778 1.000 0.765 CB 1.275 18 residues pruned to eliminate duplicates Z: 11 14.023 1.762 0.499 0.864 0.900 0.300 CB 1.367 10 residues pruned to eliminate duplicates Z: 10 8.262 1.776 0.094 0.770 0.778 0.556 CA 1.435 10 residues pruned to eliminate duplicates Z: 11 14.123 2.015 0.402 0.653 0.900 0.600 CA 1.523 18 residues pruned to eliminate duplicates Z: 10 18.324 2.000 0.671 0.688 1.000 0.444 CB 1.538 11 residues pruned to eliminate duplicates Z: 11 16.077 1.950 0.426 0.743 1.000 0.500 CA 1.470 11 residues pruned to eliminate duplicates Z: 11 14.522 2.028 0.684 0.577 0.800 0.400 CB 1.561 11 residues pruned to eliminate duplicates Z: 11 15.756 2.003 0.505 0.626 0.900 0.600 CA 1.631 11 residues pruned to eliminate duplicates Z: 10 15.610 2.056 0.793 0.611 0.889 0.111 CB 1.429 10 residues pruned to eliminate duplicates Z: 11 16.108 2.077 0.352 0.767 0.900 0.600 CB 1.591 11 residues pruned to eliminate duplicates 7 1.369 1.261 0.256 0.243 0.500 0.333 CB 0.950 ? Z: 7 6.528 1.703 0.653 0.458 1.000 0.667 CB 0.988 7 residues pruned to eliminate duplicates Z: 11 7.616 1.945 0.665 0.415 1.000 0.800 CB 0.813 11 residues pruned to eliminate duplicates Z: 9 10.632 2.140 0.676 0.428 1.000 0.875 CB 1.129 13 residues pruned to eliminate duplicates Z: 7 5.742 1.782 0.904 0.430 0.833 0.333 CB 0.891 5 residues pruned to eliminate duplicates Z: 6 3.337 1.410 0.737 0.505 1.000 0.200 CA 0.606 6 residues pruned to eliminate duplicates Z: 21 26.192 2.031 0.504 0.832 1.000 0.700 CB 1.440 21 residues pruned to eliminate duplicates Z: 21 30.185 2.093 0.699 0.796 1.000 0.700 CB 1.465 21 residues pruned to eliminate duplicates Z: 15 10.272 1.932 0.432 0.412 0.929 0.214 CB 1.172 15 residues pruned to eliminate duplicates Z: 13 10.239 2.040 0.389 0.418 0.917 0.333 CB 1.239 13 residues pruned to eliminate duplicates Z: 26 25.227 1.936 0.565 0.691 1.000 0.640 CB 1.398 35 residues pruned to eliminate duplicates Z: 19 35.930 2.129 1.038 0.900 0.889 0.556 CB 1.568 19 residues pruned to eliminate duplicates Z: 22 26.523 2.048 0.982 0.772 0.857 0.571 CB 1.308 22 residues pruned to eliminate duplicates Z: 21 31.950 2.093 0.904 0.802 0.950 0.600 CB 1.449 21 residues pruned to eliminate duplicates Z: 20 39.350 2.171 0.943 0.874 1.000 0.632 CB 1.559 26 residues pruned to eliminate duplicates Z: 19 35.591 2.133 1.074 0.907 0.944 0.500 CB 1.426 19 residues pruned to eliminate duplicates Z: 27 29.257 1.945 0.813 0.715 1.000 0.538 CB 1.339 20 residues pruned to eliminate duplicates Z: 19 37.394 2.144 1.058 0.908 0.944 0.611 CB 1.502 19 residues pruned to eliminate duplicates Z: 21 31.300 2.116 0.836 0.834 0.950 0.600 CB 1.421 21 residues pruned to eliminate duplicates Z: 19 32.432 2.002 1.123 0.866 0.944 0.444 CB 1.395 19 residues pruned to eliminate duplicates Z: 21 32.406 2.013 1.099 0.870 0.900 0.500 CB 1.391 21 residues pruned to eliminate duplicates Z: 21 36.321 2.109 1.027 0.815 1.000 0.450 CB 1.444 27 residues pruned to eliminate duplicates Z: 19 33.344 2.117 1.132 0.861 0.944 0.556 CB 1.355 19 residues pruned to eliminate duplicates Z: 22 26.860 2.058 0.974 0.805 0.857 0.571 CB 1.290 22 residues pruned to eliminate duplicates Z: 18 10.541 1.851 0.348 0.336 0.824 0.529 CB 1.488 Z: 6 4.533 1.644 0.189 0.463 1.000 0.800 CA 1.078 6 residues pruned to eliminate duplicates Z: 6 4.163 1.653 0.116 0.468 1.000 0.400 CA 1.042 6 residues pruned to eliminate duplicates Z: 18 10.762 1.752 0.375 0.338 0.941 0.529 CB 1.373 20 residues pruned to eliminate duplicates Z: 17 13.900 1.888 0.307 0.410 1.000 0.438 CB 1.546 15 residues pruned to eliminate duplicates Z: 8 8.837 1.707 0.279 0.538 1.000 0.714 CB 1.475 Z: 22 13.410 1.788 0.474 0.419 0.905 0.524 CB 1.336 26 residues pruned to eliminate duplicates Z: 12 5.914 1.622 0.446 0.350 0.727 0.364 O 1.230 12 residues pruned to eliminate duplicates Z: 21 11.742 1.799 0.246 0.391 0.900 0.600 CB 1.461 21 residues pruned to eliminate duplicates Z: 20 10.291 1.823 0.486 0.316 0.789 0.368 CB 1.352 20 residues pruned to eliminate duplicates Z: 21 10.228 1.825 0.386 0.299 0.800 0.450 N 1.414 21 residues pruned to eliminate duplicates Z: 7 3.029 1.580 0.682 0.084 0.667 0.000 C 1.194 5 residues pruned to eliminate duplicates Z: 14 15.145 1.785 0.548 0.698 0.923 0.615 CB 1.375 14 residues pruned to eliminate duplicates Z: 13 13.599 1.714 0.771 0.638 0.833 0.583 CB 1.363 13 residues pruned to eliminate duplicates Z: 15 12.613 1.661 0.719 0.542 0.929 0.500 CB 1.220 13 residues pruned to eliminate duplicates Z: 11 19.141 1.956 0.836 0.847 0.900 0.600 CB 1.390 13 residues pruned to eliminate duplicates Z: 11 24.014 1.919 1.099 0.838 0.900 0.600 CB 1.565 11 residues pruned to eliminate duplicates Z: 10 23.492 1.968 1.033 0.880 1.000 0.889 CB 1.418 10 residues pruned to eliminate duplicates Z: 11 21.166 1.892 1.101 0.830 0.900 0.700 CA 1.407 11 residues pruned to eliminate duplicates Z: 10 19.922 2.000 1.221 0.848 0.778 0.667 CB 1.426 10 residues pruned to eliminate duplicates Z: 11 10.722 1.790 0.825 0.601 0.600 0.600 CB 1.571 11 residues pruned to eliminate duplicates Z: 7 4.040 1.814 0.023 0.397 1.000 0.500 N 0.991 Z: 8 7.470 1.629 0.474 0.717 0.857 0.571 N 1.127 6 residues pruned to eliminate duplicates Z: 12 6.962 1.568 0.206 0.698 0.818 0.545 CB 1.132 10 residues pruned to eliminate duplicates Z: 9 7.878 1.704 0.259 0.646 0.875 0.500 CB 1.295 9 residues pruned to eliminate duplicates Z: 7 4.000 1.643 0.285 0.662 0.833 0.500 CB 0.798 7 residues pruned to eliminate duplicates Z: 9 5.414 1.653 0.391 0.656 0.750 0.500 CB 0.960 9 residues pruned to eliminate duplicates Z: 9 6.565 1.621 0.527 0.666 0.750 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 13 4.576 1.480 0.346 0.492 0.833 0.250 N 0.803 13 residues pruned to eliminate duplicates Z: 17 29.102 2.081 0.810 0.867 1.000 0.875 CB 1.413 18 residues pruned to eliminate duplicates Z: 17 28.653 2.082 0.727 0.854 1.000 0.688 CB 1.472 17 residues pruned to eliminate duplicates Z: 17 24.702 2.091 0.539 0.894 1.000 0.812 CB 1.376 17 residues pruned to eliminate duplicates Z: 15 28.697 2.101 0.869 0.764 1.000 0.643 CB 1.545 15 residues pruned to eliminate duplicates Z: 16 29.404 2.047 0.957 0.830 0.933 0.600 CB 1.527 16 residues pruned to eliminate duplicates Z: 17 24.569 2.098 0.811 0.796 0.938 0.688 CB 1.331 17 residues pruned to eliminate duplicates Z: 15 27.699 2.103 0.915 0.827 0.929 0.643 CB 1.492 15 residues pruned to eliminate duplicates Z: 15 24.527 2.065 0.818 0.816 0.929 0.429 CB 1.428 15 residues pruned to eliminate duplicates Z: 16 24.772 2.047 0.841 0.793 0.867 0.467 CB 1.514 16 residues pruned to eliminate duplicates Z: 14 22.650 2.102 0.820 0.824 0.923 0.769 CB 1.344 14 residues pruned to eliminate duplicates Z: 16 22.423 1.975 0.893 0.689 0.933 0.400 CB 1.396 16 residues pruned to eliminate duplicates Z: 16 27.030 2.072 0.787 0.809 0.933 0.467 CB 1.543 16 residues pruned to eliminate duplicates Z: 19 23.609 1.912 0.920 0.808 0.889 0.444 CB 1.304 18 residues pruned to eliminate duplicates Z: 17 30.063 2.048 0.994 0.866 1.000 0.562 CB 1.347 18 residues pruned to eliminate duplicates Z: 16 25.921 2.040 0.769 0.863 1.000 0.600 CB 1.360 16 residues pruned to eliminate duplicates Z: 15 20.729 1.925 0.587 0.733 1.000 0.571 CA 1.471 15 residues pruned to eliminate duplicates Z: 16 16.277 1.894 0.429 0.639 0.933 0.533 CA 1.461 16 residues pruned to eliminate duplicates Z: 20 29.858 1.919 0.885 0.842 0.947 0.526 CA 1.489 19 residues pruned to eliminate duplicates Z: 19 28.094 1.964 0.654 0.891 1.000 0.722 CA 1.465 19 residues pruned to eliminate duplicates Z: 19 29.435 1.958 0.788 0.888 1.000 0.667 CA 1.428 19 residues pruned to eliminate duplicates Z: 18 25.490 1.918 0.851 0.885 0.941 0.647 CA 1.336 18 residues pruned to eliminate duplicates Z: 19 22.372 1.943 0.627 0.785 0.944 0.667 CA 1.374 19 residues pruned to eliminate duplicates Z: 15 15.543 1.963 0.630 0.685 0.786 0.571 CA 1.394 15 residues pruned to eliminate duplicates Z: 18 23.552 1.989 0.708 0.798 0.824 0.412 CA 1.573 18 residues pruned to eliminate duplicates Z: 19 30.143 1.975 0.875 0.827 0.944 0.556 CB 1.530 19 residues pruned to eliminate duplicates Z: 19 32.713 1.927 1.070 0.903 0.944 0.500 CB 1.459 20 residues pruned to eliminate duplicates Z: 18 30.285 1.980 0.930 0.875 0.941 0.471 CA 1.485 18 residues pruned to eliminate duplicates Z: 20 28.275 1.951 0.833 0.855 0.947 0.474 CA 1.413 20 residues pruned to eliminate duplicates Z: 11 17.852 1.950 1.089 0.671 0.800 0.400 CA 1.479 11 residues pruned to eliminate duplicates Z: 7 3.097 1.847 0.392 0.429 0.500 0.167 CB 1.059 7 residues pruned to eliminate duplicates Z: 18 24.474 1.937 0.994 0.869 0.765 0.294 CA 1.469 18 residues pruned to eliminate duplicates Z: 6 11.566 1.845 0.748 0.781 1.000 0.400 CA 1.252 6 residues pruned to eliminate duplicates Z: 20 30.314 1.957 0.871 0.881 0.947 0.526 CA 1.452 19 residues pruned to eliminate duplicates Z: 7 5.664 1.833 0.381 0.873 0.833 0.833 CB 0.798 7 residues pruned to eliminate duplicates Z: 7 6.427 1.832 0.518 0.515 0.667 0.667 CA 1.395 7 residues pruned to eliminate duplicates Z: 8 5.775 1.758 0.278 0.621 0.857 0.429 CB 1.011 8 residues pruned to eliminate duplicates Z: 10 9.554 1.850 0.466 0.721 0.889 0.556 CB 1.082 10 residues pruned to eliminate duplicates Z: 9 11.834 1.820 0.568 0.728 1.000 0.625 CA 1.194 9 residues pruned to eliminate duplicates Z: 7 8.629 1.762 0.799 0.610 1.000 0.667 CA 1.001 7 residues pruned to eliminate duplicates Z: 9 15.138 1.850 0.855 0.835 1.000 0.625 CB 1.168 9 residues pruned to eliminate duplicates Z: 11 10.568 1.910 0.464 0.644 0.800 0.400 CB 1.306 11 residues pruned to eliminate duplicates Z: 21 10.984 1.806 0.441 0.392 0.750 0.500 N 1.411 29 residues pruned to eliminate duplicates Z: 14 11.712 1.823 0.366 0.624 1.000 0.462 CB 1.161 14 residues pruned to eliminate duplicates Z: 12 17.444 2.041 0.614 0.596 1.000 0.636 CB 1.456 12 residues pruned to eliminate duplicates Z: 12 13.909 2.046 0.669 0.576 0.818 0.364 CB 1.396 12 residues pruned to eliminate duplicates Z: 13 13.010 1.883 0.416 0.592 0.917 0.417 CB 1.407 13 residues pruned to eliminate duplicates Z: 14 13.450 1.955 0.422 0.620 0.923 0.462 CB 1.298 14 residues pruned to eliminate duplicates Z: 13 16.541 2.027 0.557 0.621 1.000 0.417 CB 1.349 13 residues pruned to eliminate duplicates Z: 13 12.288 1.960 0.455 0.598 0.833 0.583 CA 1.358 13 residues pruned to eliminate duplicates Z: 17 13.060 1.869 0.496 0.467 0.938 0.375 CB 1.288 17 residues pruned to eliminate duplicates Z: 22 13.980 1.904 0.526 0.427 0.810 0.524 CB 1.400 22 residues pruned to eliminate duplicates Z: 19 16.317 1.952 0.560 0.554 0.889 0.278 CB 1.349 19 residues pruned to eliminate duplicates Z: 6 4.999 1.430 0.510 0.416 1.000 0.400 N 1.131 6 residues pruned to eliminate duplicates Z: 8 2.454 1.758 0.243 0.349 0.429 0.286 CB 1.166 13 residues pruned to eliminate duplicates Z: 8 3.654 1.262 0.933 0.506 0.571 0.429 O 0.986 8 residues pruned to eliminate duplicates Z: 12 5.703 1.615 0.486 0.438 0.909 0.455 CB 0.841 12 residues pruned to eliminate duplicates Z: 7 6.489 1.490 0.692 0.671 0.833 0.500 CA 1.077 9 residues pruned to eliminate duplicates Z: 12 5.341 1.482 0.251 0.753 0.727 0.364 CA 0.954 12 residues pruned to eliminate duplicates Z: 11 13.005 2.028 0.289 0.704 1.000 0.700 CB 1.307 11 residues pruned to eliminate duplicates Z: 14 12.706 1.982 0.302 0.628 1.000 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 13 13.857 1.983 0.148 0.769 0.917 0.417 CB 1.511 13 residues pruned to eliminate duplicates Z: 10 13.416 2.048 0.461 0.787 1.000 0.667 CB 1.161 10 residues pruned to eliminate duplicates Z: 15 20.114 2.055 0.533 0.775 0.929 0.286 CB 1.442 15 residues pruned to eliminate duplicates Z: 13 19.068 2.137 0.746 0.756 0.750 0.500 CB 1.566 13 residues pruned to eliminate duplicates Z: 16 19.082 1.926 0.730 0.671 0.933 0.200 CB 1.353 16 residues pruned to eliminate duplicates Z: 17 20.246 1.942 0.660 0.745 0.938 0.375 CB 1.345 17 residues pruned to eliminate duplicates Z: 15 20.456 2.074 0.594 0.782 0.929 0.429 CB 1.389 15 residues pruned to eliminate duplicates Z: 18 32.160 2.123 0.846 0.864 0.882 0.353 CB 1.654 18 residues pruned to eliminate duplicates Z: 20 29.228 2.041 0.852 0.870 0.842 0.474 CB 1.538 20 residues pruned to eliminate duplicates Z: 19 34.132 2.123 0.640 0.882 1.000 0.444 CB 1.672 22 residues pruned to eliminate duplicates Z: 20 36.486 2.049 0.873 0.904 1.000 0.789 CB 1.553 20 residues pruned to eliminate duplicates Z: 8 15.649 1.961 0.697 0.705 1.000 0.857 N 1.475 8 residues pruned to eliminate duplicates Z: 20 13.123 1.874 0.544 0.521 0.789 0.158 CB 1.291 20 residues pruned to eliminate duplicates Z: 16 14.129 1.922 0.486 0.531 0.800 0.467 CB 1.550 16 residues pruned to eliminate duplicates Z: 9 7.213 1.941 0.627 0.287 0.750 0.375 N 1.368 8 residues pruned to eliminate duplicates Z: 6 2.708 1.506 0.236 0.164 0.800 0.200 C 1.225 6 residues pruned to eliminate duplicates Z: 23 17.075 1.889 0.668 0.435 0.955 0.455 CB 1.295 20 residues pruned to eliminate duplicates Z: 8 8.793 1.666 0.832 0.479 0.857 0.429 C 1.298 8 residues pruned to eliminate duplicates Z: 10 3.684 1.839 0.489 0.191 0.667 0.111 N 0.975 10 residues pruned to eliminate duplicates Z: 19 14.312 1.990 0.401 0.511 0.833 0.556 CB 1.436 19 residues pruned to eliminate duplicates Z: 20 16.172 1.972 0.462 0.540 0.895 0.579 CA 1.383 24 residues pruned to eliminate duplicates Z: 10 9.662 1.917 0.412 0.527 0.778 0.444 N 1.489 10 residues pruned to eliminate duplicates Z: 19 16.573 2.060 0.546 0.517 0.889 0.500 CB 1.356 19 residues pruned to eliminate duplicates Z: 12 9.449 2.011 0.098 0.792 0.818 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 11 18.116 2.155 0.656 0.779 1.000 0.800 CB 1.256 11 residues pruned to eliminate duplicates Z: 18 12.721 2.082 0.551 0.486 0.824 0.471 CB 1.177 18 residues pruned to eliminate duplicates Z: 18 13.602 2.069 0.473 0.521 0.882 0.529 CB 1.202 18 residues pruned to eliminate duplicates Z: 18 12.693 2.031 0.328 0.574 0.941 0.529 CB 1.129 18 residues pruned to eliminate duplicates Z: 20 15.262 1.949 0.702 0.537 0.895 0.579 CB 1.138 20 residues pruned to eliminate duplicates Z: 12 19.365 2.146 0.588 0.797 1.000 0.909 CB 1.321 12 residues pruned to eliminate duplicates Z: 11 23.468 2.185 0.928 0.797 1.000 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 6 2.287 1.502 0.480 0.246 0.600 0.400 N 1.028 Z: 7 4.374 1.341 0.700 0.368 0.833 0.333 C 1.082 7 residues pruned to eliminate duplicates Z: 16 15.339 2.027 0.467 0.453 1.000 0.600 CB 1.398 16 residues pruned to eliminate duplicates Z: 20 13.444 1.887 0.545 0.390 0.947 0.632 CB 1.254 20 residues pruned to eliminate duplicates Z: 17 12.476 1.905 0.574 0.403 0.938 0.562 CB 1.228 17 residues pruned to eliminate duplicates Z: 18 12.341 1.933 0.403 0.396 0.941 0.529 CB 1.309 18 residues pruned to eliminate duplicates Z: 23 12.306 1.846 0.482 0.352 0.955 0.545 CB 1.179 23 residues pruned to eliminate duplicates Z: 16 11.022 1.993 0.522 0.406 0.800 0.400 CB 1.294 16 residues pruned to eliminate duplicates Z: 21 11.335 1.930 0.542 0.359 0.800 0.600 CB 1.240 18 residues pruned to eliminate duplicates Z: 7 8.545 1.670 0.631 0.578 1.000 0.833 CA 1.188 11 residues pruned to eliminate duplicates Z: 6 5.387 1.601 0.634 0.476 1.000 1.000 CA 0.944 7 residues pruned to eliminate duplicates 260 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 9 D: 7 E: 18 F: 9 G: 11 H: 21 I: 18 J: 11 K: 11 L: 17 M: 20 N: 9 O: 25 P: 18 Q: 19 R: 22 CC for partial structure against native data = 23.07 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.453, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.567, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3263 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 628 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 26.174 2.028 0.500 0.881 1.000 0.750 CB 1.393 B: 8 8.179 1.978 -0.152 0.897 1.000 0.714 CB 1.320 C: 18 10.785 1.820 0.456 0.348 0.941 0.647 CB 1.236 D: 9 5.593 1.716 0.318 0.324 0.750 0.375 N 1.415 E: 11 12.520 1.983 0.179 0.809 0.900 0.900 CB 1.437 8 residues pruned to eliminate duplicates F: 10 10.087 1.881 0.191 0.786 1.000 0.778 CB 1.167 9 residues pruned to eliminate duplicates G: 21 23.584 1.933 0.569 0.813 0.950 0.800 CB 1.394 21 residues pruned to eliminate duplicates H: 10 7.916 1.925 0.437 0.361 1.000 0.667 CB 1.108 I: 12 15.583 2.124 0.175 0.880 0.818 0.364 CB 1.668 10 residues pruned to eliminate duplicates J: 15 18.507 1.858 0.291 0.899 1.000 0.857 CB 1.475 14 residues pruned to eliminate duplicates K: 11 11.943 1.994 0.458 0.789 0.800 0.700 CB 1.260 L: 19 28.745 2.138 0.602 0.892 0.944 0.778 CB 1.504 21 residues pruned to eliminate duplicates M: 10 12.849 1.941 0.186 0.919 1.000 0.889 CB 1.311 10 residues pruned to eliminate duplicates N: 15 28.761 2.115 0.777 0.872 1.000 0.857 CB 1.490 O: 7 8.969 1.978 0.322 0.854 1.000 1.000 CB 1.033 P: 10 15.856 2.023 0.271 0.848 1.000 1.000 CB 1.524 Q: 15 22.979 1.937 0.709 0.880 0.929 0.786 CA 1.448 R: 11 15.184 2.067 0.454 0.832 1.000 0.900 CB 1.199 11 residues pruned to eliminate duplicates S: 9 17.221 1.968 0.468 0.877 1.000 0.750 CB 1.531 T: 7 6.463 1.710 0.568 0.457 0.833 0.500 N 1.234 U: 7 9.199 2.057 0.356 0.683 1.000 0.667 CB 1.138 7 residues pruned to eliminate duplicates V: 12 15.871 1.980 0.799 0.805 0.818 0.727 CA 1.258 12 residues pruned to eliminate duplicates W: 21 27.127 2.011 0.834 0.878 0.950 0.850 CB 1.256 20 residues pruned to eliminate duplicates X: 21 20.124 1.969 0.246 0.820 1.000 0.750 CB 1.390 21 residues pruned to eliminate duplicates Y: 11 15.650 1.863 0.680 0.836 0.900 0.800 N 1.314 Z: 11 4.358 1.824 0.143 0.309 0.700 0.600 CB 1.168 11 residues pruned to eliminate duplicates Z: 12 14.313 2.039 0.423 0.805 1.000 0.636 CB 1.140 11 residues pruned to eliminate duplicates Z: 20 29.329 2.036 0.921 0.860 0.947 0.368 CB 1.335 21 residues pruned to eliminate duplicates Z: 6 17.514 2.262 0.391 0.832 1.000 1.000 N 1.869 Z: 9 5.854 1.757 0.309 0.432 0.875 0.750 N 1.104 7 residues pruned to eliminate duplicates Z: 15 23.685 1.967 0.566 0.902 1.000 0.786 CB 1.465 15 residues pruned to eliminate duplicates Z: 15 22.611 2.074 0.646 0.876 0.929 0.571 CB 1.385 15 residues pruned to eliminate duplicates Z: 20 35.253 2.072 0.932 0.913 1.000 0.474 CB 1.429 20 residues pruned to eliminate duplicates Z: 19 28.368 2.053 0.477 0.910 1.000 0.833 CB 1.563 20 residues pruned to eliminate duplicates Z: 16 27.590 2.031 0.871 0.858 0.933 0.600 CB 1.479 16 residues pruned to eliminate duplicates Z: 18 25.439 2.015 0.687 0.866 1.000 0.647 CB 1.329 15 residues pruned to eliminate duplicates Z: 11 15.027 1.870 0.261 0.875 1.000 0.800 CB 1.466 11 residues pruned to eliminate duplicates Z: 9 12.035 2.154 0.120 0.795 0.875 0.625 CB 1.556 9 residues pruned to eliminate duplicates Z: 12 13.626 1.805 0.716 0.774 1.000 0.545 CB 1.041 12 residues pruned to eliminate duplicates Z: 9 4.226 1.641 0.366 0.396 0.875 0.625 CB 0.850 Z: 21 21.618 1.975 0.391 0.823 0.950 0.600 CB 1.400 21 residues pruned to eliminate duplicates Z: 6 3.179 1.690 0.112 0.332 0.800 0.600 CB 1.137 Z: 10 10.444 1.981 0.364 0.847 1.000 0.889 CB 0.956 Z: 11 17.277 1.867 0.321 0.880 1.000 0.800 CA 1.606 9 residues pruned to eliminate duplicates Z: 9 12.624 2.161 -0.066 0.866 1.000 0.875 CB 1.619 9 residues pruned to eliminate duplicates Z: 14 9.386 1.930 0.487 0.405 0.923 0.538 CB 1.087 12 residues pruned to eliminate duplicates Z: 19 33.492 2.154 0.733 0.905 0.944 0.722 CB 1.594 19 residues pruned to eliminate duplicates Z: 19 21.967 1.939 0.558 0.813 0.889 0.611 CA 1.469 15 residues pruned to eliminate duplicates Z: 21 22.750 1.793 0.639 0.851 0.950 0.600 CA 1.349 21 residues pruned to eliminate duplicates Z: 20 23.476 1.892 0.637 0.814 0.947 0.526 CB 1.397 20 residues pruned to eliminate duplicates Z: 12 11.312 1.877 0.735 0.366 0.909 0.545 CB 1.330 12 residues pruned to eliminate duplicates Z: 17 18.532 2.061 0.559 0.754 0.812 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 18 29.336 2.104 0.576 0.900 0.882 0.706 CA 1.738 18 residues pruned to eliminate duplicates Z: 20 30.490 2.020 0.638 0.893 1.000 0.684 CB 1.518 20 residues pruned to eliminate duplicates Z: 19 33.918 1.967 0.868 0.927 1.000 0.833 CB 1.525 18 residues pruned to eliminate duplicates Z: 11 13.139 1.777 0.529 0.802 0.800 0.700 CB 1.469 11 residues pruned to eliminate duplicates Z: 10 16.738 1.959 0.545 0.902 1.000 0.778 CB 1.315 10 residues pruned to eliminate duplicates Z: 19 25.685 2.060 0.490 0.920 1.000 0.778 CB 1.389 19 residues pruned to eliminate duplicates Z: 7 6.064 1.747 0.160 0.647 0.833 0.833 CB 1.278 Z: 9 13.537 2.147 0.161 0.868 1.000 1.000 CB 1.403 9 residues pruned to eliminate duplicates Z: 6 2.141 1.519 0.344 0.446 0.800 0.600 CB 0.620 Z: 12 9.050 1.878 0.545 0.417 0.818 0.636 CB 1.254 12 residues pruned to eliminate duplicates Z: 13 22.780 2.152 0.537 0.851 1.000 0.667 CA 1.471 13 residues pruned to eliminate duplicates Z: 9 15.882 2.193 0.117 0.866 1.000 0.875 CB 1.678 9 residues pruned to eliminate duplicates Z: 19 28.645 2.017 0.769 0.821 0.944 0.667 CA 1.516 19 residues pruned to eliminate duplicates Z: 10 10.024 1.800 0.167 0.711 1.000 0.889 CB 1.313 Z: 15 21.535 2.093 0.698 0.815 0.857 0.500 CB 1.437 15 residues pruned to eliminate duplicates Z: 7 11.394 1.793 1.050 0.663 0.833 0.500 CA 1.306 7 residues pruned to eliminate duplicates Z: 19 25.865 2.065 0.515 0.927 0.944 0.778 CB 1.445 19 residues pruned to eliminate duplicates Z: 20 31.953 2.054 0.882 0.916 0.947 0.526 CB 1.414 20 residues pruned to eliminate duplicates Z: 11 8.607 1.695 0.282 0.639 0.900 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 10 6.300 1.873 0.477 0.264 0.889 0.333 CB 1.118 10 residues pruned to eliminate duplicates Z: 11 12.030 1.946 0.564 0.821 0.900 0.600 CB 1.051 10 residues pruned to eliminate duplicates Z: 10 15.742 1.929 0.761 0.865 1.000 0.556 CB 1.132 11 residues pruned to eliminate duplicates Z: 15 13.381 1.798 0.346 0.791 0.929 0.643 CA 1.233 15 residues pruned to eliminate duplicates Z: 19 24.143 1.909 0.675 0.853 0.944 0.444 CA 1.393 19 residues pruned to eliminate duplicates Z: 6 3.277 1.679 0.269 0.351 0.600 0.400 CA 1.346 Z: 6 14.623 2.076 0.631 0.742 1.000 1.000 N 1.555 6 residues pruned to eliminate duplicates Z: 10 11.566 1.805 0.212 0.691 1.000 0.889 N 1.480 10 residues pruned to eliminate duplicates Z: 15 7.614 1.680 0.568 0.372 0.857 0.500 CB 1.033 Z: 20 27.191 2.012 0.554 0.895 0.947 0.684 CB 1.510 20 residues pruned to eliminate duplicates Z: 20 25.641 1.972 0.650 0.874 0.895 0.579 CB 1.470 20 residues pruned to eliminate duplicates Z: 6 2.309 1.260 0.460 0.478 0.800 0.400 CB 0.717 Z: 18 27.084 2.077 0.504 0.925 1.000 0.765 CB 1.475 18 residues pruned to eliminate duplicates Z: 20 33.797 2.074 0.883 0.875 1.000 0.579 CB 1.444 20 residues pruned to eliminate duplicates Z: 6 3.334 1.955 -0.139 0.540 0.800 0.400 CB 1.065 Z: 15 12.457 1.745 0.516 0.429 1.000 0.571 CB 1.355 15 residues pruned to eliminate duplicates Z: 18 21.485 1.937 0.425 0.876 0.941 0.706 CB 1.458 18 residues pruned to eliminate duplicates Z: 7 12.710 1.964 0.513 0.870 1.000 0.833 CB 1.274 8 residues pruned to eliminate duplicates Z: 19 23.231 1.960 0.684 0.850 0.833 0.333 CB 1.475 19 residues pruned to eliminate duplicates Z: 19 32.495 2.073 0.758 0.922 0.944 0.667 CB 1.565 19 residues pruned to eliminate duplicates Z: 6 3.829 1.484 1.017 0.302 0.600 0.400 N 1.189 Z: 20 27.549 1.964 0.784 0.858 0.895 0.526 CB 1.485 20 residues pruned to eliminate duplicates Z: 11 9.183 1.821 0.233 0.653 0.900 0.600 CB 1.246 12 residues pruned to eliminate duplicates Z: 6 3.172 1.777 0.279 0.309 0.600 0.600 CA 1.286 Z: 11 15.286 1.893 0.588 0.795 0.800 0.500 N 1.553 11 residues pruned to eliminate duplicates Z: 13 4.274 1.655 0.252 0.197 0.750 0.417 N 1.139 13 residues pruned to eliminate duplicates Z: 11 13.625 1.924 0.128 0.879 1.000 0.900 CA 1.440 11 residues pruned to eliminate duplicates Z: 16 14.435 2.002 0.597 0.544 0.800 0.333 CB 1.395 16 residues pruned to eliminate duplicates Z: 10 6.531 1.667 0.229 0.583 0.889 0.333 CB 1.103 Z: 10 14.647 2.032 1.086 0.808 0.889 0.556 CB 0.991 10 residues pruned to eliminate duplicates Z: 17 7.155 1.476 0.307 0.394 0.938 0.250 CB 1.106 Z: 20 32.182 2.056 0.850 0.921 0.947 0.526 CB 1.442 20 residues pruned to eliminate duplicates Z: 10 8.226 1.813 0.087 0.606 0.889 0.889 CB 1.414 10 residues pruned to eliminate duplicates Z: 9 16.014 2.101 0.341 0.868 0.875 0.375 N 1.679 9 residues pruned to eliminate duplicates Z: 7 4.099 1.842 -0.058 0.660 0.833 0.667 CB 0.998 Z: 10 7.504 1.977 0.338 0.458 0.778 0.556 CA 1.269 10 residues pruned to eliminate duplicates Z: 15 20.340 1.838 0.653 0.856 0.929 0.714 CA 1.421 15 residues pruned to eliminate duplicates Z: 10 4.145 1.628 -0.028 0.542 0.889 0.667 CB 0.943 10 residues pruned to eliminate duplicates Z: 7 5.085 1.635 0.366 0.393 0.833 0.667 CB 1.250 6 residues pruned to eliminate duplicates Z: 6 5.362 1.585 0.859 0.748 0.800 0.400 CA 0.815 Z: 9 7.111 1.846 0.026 0.774 0.875 0.625 CB 1.190 Z: 12 21.605 2.071 0.441 0.910 1.000 0.727 CB 1.548 12 residues pruned to eliminate duplicates Z: 12 18.910 1.681 0.978 0.851 1.000 1.000 CA 1.269 10 residues pruned to eliminate duplicates Z: 6 4.042 1.913 -0.098 0.573 0.800 0.600 CB 1.220 7 residues pruned to eliminate duplicates Z: 12 15.310 1.858 0.234 0.823 0.909 0.636 C 1.674 12 residues pruned to eliminate duplicates Z: 12 5.153 1.686 0.415 0.254 0.818 0.182 CB 1.056 Z: 9 9.240 1.806 0.706 0.684 0.875 0.500 CB 1.024 9 residues pruned to eliminate duplicates Z: 11 16.423 1.949 0.847 0.552 1.000 0.700 CB 1.372 12 residues pruned to eliminate duplicates Z: 12 13.307 1.816 0.690 0.481 1.000 0.818 CB 1.332 12 residues pruned to eliminate duplicates Z: 8 7.593 2.020 0.156 0.569 0.857 0.714 CB 1.342 7 residues pruned to eliminate duplicates Z: 13 4.564 1.453 0.509 0.197 0.750 0.583 CB 1.149 6 residues pruned to eliminate duplicates Z: 10 13.482 1.890 0.538 0.831 1.000 0.667 CB 1.162 10 residues pruned to eliminate duplicates 6 1.330 1.518 0.383 0.406 0.600 0.600 CB 0.521 ? Z: 6 2.211 1.294 0.237 0.294 1.000 0.400 CB 0.778 Z: 14 18.813 1.927 0.466 0.906 1.000 0.923 CB 1.314 14 residues pruned to eliminate duplicates Z: 14 8.522 1.726 0.540 0.417 0.846 0.692 CB 1.145 15 residues pruned to eliminate duplicates Z: 7 2.045 1.258 0.300 0.410 0.833 0.833 CB 0.673 Z: 9 4.735 1.634 0.554 0.239 0.750 0.500 N 1.188 Z: 9 11.120 1.935 0.597 0.833 1.000 0.375 CB 0.955 9 residues pruned to eliminate duplicates Z: 7 2.290 1.559 -0.020 0.249 0.667 0.333 CB 1.225 9 1.874 1.788 0.281 0.451 1.000 0.500 CB 0.304 ? Z: 19 25.970 2.096 0.472 0.929 0.944 0.833 CB 1.470 19 residues pruned to eliminate duplicates Z: 10 10.056 1.957 0.226 0.721 1.000 0.667 CB 1.144 10 residues pruned to eliminate duplicates Z: 10 8.122 1.722 0.281 0.459 0.889 0.556 CB 1.439 Z: 10 7.541 1.787 0.206 0.626 0.889 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 7 12.236 2.080 0.227 0.851 1.000 0.833 CB 1.449 7 residues pruned to eliminate duplicates Z: 9 5.165 1.597 0.361 0.682 1.000 0.625 CB 0.711 Z: 9 8.790 1.670 0.338 0.842 1.000 1.000 CB 1.036 8 residues pruned to eliminate duplicates Z: 7 4.957 1.664 0.318 0.530 1.000 0.333 CB 0.896 Z: 10 7.190 1.620 0.273 0.885 1.000 0.889 CB 0.839 Z: 6 6.679 1.968 0.248 0.712 1.000 0.800 CB 1.003 Z: 20 30.155 2.033 0.817 0.873 0.947 0.579 CB 1.440 20 residues pruned to eliminate duplicates Z: 15 17.481 1.933 0.626 0.857 0.857 0.357 CB 1.278 15 residues pruned to eliminate duplicates Z: 19 24.376 1.956 0.719 0.905 0.833 0.611 CA 1.460 19 residues pruned to eliminate duplicates Z: 10 10.316 1.781 0.343 0.582 1.000 0.667 CB 1.328 9 residues pruned to eliminate duplicates Z: 10 9.916 2.146 0.135 0.554 0.778 0.778 CB 1.655 8 residues pruned to eliminate duplicates Z: 8 7.130 1.794 0.272 0.810 0.857 0.571 CB 1.052 8 residues pruned to eliminate duplicates Z: 6 3.967 1.752 0.159 0.409 0.800 0.400 CB 1.201 Z: 10 5.389 1.447 0.437 0.382 0.778 0.333 O 1.259 Z: 9 3.317 1.462 0.038 0.554 1.000 0.625 CB 0.734 Z: 7 17.508 1.930 0.601 0.847 1.000 0.833 CA 1.717 7 residues pruned to eliminate duplicates Z: 6 6.193 1.757 0.512 0.759 0.800 0.800 CB 1.035 8 0.667 1.285 0.460 0.194 0.571 0.571 CB 0.339 ? Z: 12 17.136 2.053 0.772 0.857 1.000 0.818 CB 1.047 12 residues pruned to eliminate duplicates Z: 8 15.616 2.075 0.393 0.885 1.000 1.000 CB 1.475 8 residues pruned to eliminate duplicates Z: 16 10.080 1.671 0.255 0.592 1.000 0.733 CB 1.136 16 residues pruned to eliminate duplicates 7 1.660 1.545 0.524 0.348 0.333 0.333 CB 1.018 ? Z: 19 26.187 1.975 0.629 0.884 1.000 0.500 CB 1.386 19 residues pruned to eliminate duplicates Z: 10 6.676 1.512 0.345 0.885 1.000 0.889 CB 0.790 10 residues pruned to eliminate duplicates Z: 11 10.768 1.804 0.146 0.764 0.900 0.500 CB 1.448 11 residues pruned to eliminate duplicates Z: 10 5.450 1.687 0.385 0.287 0.778 0.556 CB 1.270 7 residues pruned to eliminate duplicates Z: 9 5.086 1.422 0.400 0.561 0.875 0.500 CB 0.973 6 1.671 1.404 0.891 0.375 0.800 0.400 CB 0.402 ? Z: 11 5.339 1.567 0.272 0.464 0.800 0.400 CB 1.098 11 residues pruned to eliminate duplicates Z: 11 3.909 1.480 0.350 0.518 0.800 0.400 CB 0.759 Z: 6 3.600 1.328 0.170 0.536 1.000 0.800 C 1.000 Z: 10 20.652 2.042 0.696 0.813 1.000 0.778 CB 1.515 10 residues pruned to eliminate duplicates Z: 8 6.534 1.758 0.190 0.515 1.000 0.429 CB 1.163 13 residues pruned to eliminate duplicates Z: 11 6.949 1.620 0.512 0.532 0.800 0.600 CB 1.086 11 residues pruned to eliminate duplicates Z: 10 7.169 1.722 0.438 0.796 0.778 0.444 CB 0.958 9 residues pruned to eliminate duplicates Z: 8 8.801 1.957 -0.103 0.891 1.000 1.000 CB 1.362 8 residues pruned to eliminate duplicates Z: 9 15.806 2.170 0.364 0.838 0.875 0.500 CA 1.613 9 residues pruned to eliminate duplicates Z: 7 3.192 1.655 -0.023 0.392 0.833 0.333 CB 1.085 Z: 9 2.845 1.488 0.010 0.374 0.750 0.500 CB 1.021 Z: 9 5.427 1.635 0.072 0.686 0.875 0.750 CB 1.055 10 residues pruned to eliminate duplicates Z: 6 3.679 1.298 0.598 0.741 0.600 0.400 CB 1.066 Z: 8 15.283 1.792 0.943 0.841 1.000 1.000 CB 1.237 8 residues pruned to eliminate duplicates Z: 12 9.286 1.607 0.273 0.584 1.000 0.636 CB 1.263 10 residues pruned to eliminate duplicates Z: 20 27.637 1.986 0.728 0.879 0.947 0.474 CB 1.414 20 residues pruned to eliminate duplicates Z: 6 3.123 1.556 0.592 0.453 0.600 0.400 CB 0.986 Z: 13 17.934 1.977 0.823 0.802 0.917 0.583 N 1.203 13 residues pruned to eliminate duplicates Z: 14 10.516 1.721 0.379 0.857 0.846 0.692 CB 1.071 14 residues pruned to eliminate duplicates Z: 9 17.734 1.936 0.633 0.826 1.000 0.625 CB 1.496 10 residues pruned to eliminate duplicates Z: 12 5.223 1.586 0.265 0.305 0.818 0.364 CB 1.192 12 residues pruned to eliminate duplicates Z: 8 5.314 1.721 0.664 0.856 1.000 0.857 CB 0.517 4 residues pruned to eliminate duplicates Z: 6 2.592 1.581 0.424 0.294 0.600 0.400 CB 1.081 6 1.735 1.550 0.793 0.338 0.600 0.600 CB 0.555 ? Z: 21 24.477 1.951 0.694 0.799 1.000 0.500 CB 1.274 21 residues pruned to eliminate duplicates Z: 11 8.159 1.653 0.239 0.486 0.900 0.600 CB 1.419 11 residues pruned to eliminate duplicates Z: 8 2.739 1.414 0.162 0.402 0.857 0.429 CB 0.815 Z: 16 14.178 1.748 0.785 0.413 0.867 0.600 CA 1.483 21 residues pruned to eliminate duplicates Z: 8 11.336 2.050 0.511 0.381 1.000 0.571 CB 1.571 8 residues pruned to eliminate duplicates Z: 10 16.970 2.023 0.728 0.503 1.000 0.778 CB 1.612 10 residues pruned to eliminate duplicates Z: 9 12.104 1.876 0.543 0.806 1.000 0.750 CB 1.132 9 residues pruned to eliminate duplicates Z: 11 4.771 1.649 0.609 0.190 0.800 0.300 CB 1.031 Z: 11 3.264 1.451 0.044 0.418 0.900 0.400 CB 0.824 Z: 6 5.060 1.577 0.761 0.292 0.800 0.400 CA 1.287 Z: 6 3.326 1.425 0.544 0.384 0.600 0.600 CB 1.274 Z: 18 22.178 1.890 0.803 0.802 0.824 0.588 N 1.472 18 residues pruned to eliminate duplicates Z: 10 11.944 2.006 0.630 0.732 0.889 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 13 7.782 1.661 0.273 0.545 0.833 0.583 CB 1.220 13 residues pruned to eliminate duplicates Z: 19 10.855 1.703 0.574 0.567 0.889 0.556 CB 1.007 19 residues pruned to eliminate duplicates 6 1.313 0.958 0.855 0.696 1.000 0.600 CB 0.276 ? Z: 7 3.651 1.553 0.607 0.281 0.667 0.667 CA 1.147 Z: 7 3.528 1.545 0.581 0.668 0.833 0.667 CB 0.606 Z: 8 8.058 1.806 0.405 0.573 0.857 0.857 CB 1.305 8 residues pruned to eliminate duplicates Z: 21 22.776 1.835 0.389 0.878 0.950 0.700 CA 1.526 21 residues pruned to eliminate duplicates Z: 8 7.138 1.533 0.751 0.566 0.714 0.571 N 1.321 8 residues pruned to eliminate duplicates Z: 8 2.553 1.242 0.468 0.247 0.714 0.571 CB 0.991 8 1.669 1.442 0.027 0.204 0.714 0.429 CB 0.847 ? Z: 6 2.734 1.022 0.861 0.626 1.000 0.600 O 0.571 Z: 18 22.393 1.937 0.745 0.852 0.824 0.471 CA 1.444 18 residues pruned to eliminate duplicates Z: 18 26.845 2.020 0.598 0.855 1.000 0.765 CA 1.488 18 residues pruned to eliminate duplicates Z: 15 26.038 2.104 0.678 0.898 1.000 0.857 CB 1.410 15 residues pruned to eliminate duplicates Z: 11 5.846 1.712 0.684 0.383 0.800 0.700 CB 0.908 11 residues pruned to eliminate duplicates Z: 10 10.918 1.756 0.315 0.878 0.889 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 6 4.561 1.463 0.379 0.465 1.000 0.600 C 1.048 Z: 15 23.858 2.000 0.947 0.798 0.929 0.714 CB 1.358 15 residues pruned to eliminate duplicates Z: 8 7.530 1.871 0.829 0.420 0.857 0.714 CB 1.055 Z: 19 23.583 1.861 0.766 0.860 0.944 0.556 CB 1.317 19 residues pruned to eliminate duplicates 8 1.753 1.541 0.180 0.467 0.714 0.571 CB 0.528 ? Z: 13 13.303 1.830 0.567 0.507 0.917 0.500 CB 1.451 13 residues pruned to eliminate duplicates Z: 13 9.886 1.814 0.732 0.516 0.750 0.333 CB 1.192 13 residues pruned to eliminate duplicates Z: 10 4.976 1.531 0.537 0.484 0.778 0.333 CB 0.921 Z: 6 6.448 1.787 0.653 0.506 0.800 0.600 CA 1.213 6 residues pruned to eliminate duplicates Z: 8 2.693 1.181 0.488 0.278 0.857 0.571 CA 0.868 Z: 19 24.058 1.901 0.621 0.900 1.000 0.778 CA 1.315 19 residues pruned to eliminate duplicates Z: 10 3.273 1.749 0.521 0.236 0.778 0.444 CB 0.717 10 residues pruned to eliminate duplicates Z: 7 2.468 1.234 0.869 0.592 0.667 0.500 N 0.601 Z: 12 11.288 1.754 0.645 0.665 0.818 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 8 6.624 1.739 0.369 0.731 1.000 0.857 CB 0.854 8 residues pruned to eliminate duplicates Z: 12 5.891 1.517 0.535 0.284 0.909 0.455 CB 1.070 Z: 17 21.480 1.931 0.831 0.887 1.000 0.562 CB 1.095 17 residues pruned to eliminate duplicates Z: 15 17.682 1.958 0.624 0.799 0.857 0.571 CB 1.336 15 residues pruned to eliminate duplicates Z: 14 2.726 1.659 -0.078 0.232 0.692 0.308 CB 0.975 12 residues pruned to eliminate duplicates Z: 16 8.846 1.802 0.511 0.435 0.800 0.533 CB 1.121 16 residues pruned to eliminate duplicates Z: 6 2.125 1.343 -0.158 0.292 1.000 0.600 C 1.062 Z: 6 2.985 1.266 0.889 0.465 1.000 0.400 CB 0.578 7 1.234 1.466 -0.043 0.235 0.667 0.167 CA 0.732 ? Z: 19 33.346 2.120 0.990 0.888 0.889 0.500 CB 1.510 19 residues pruned to eliminate duplicates Z: 20 25.504 1.962 0.623 0.857 0.895 0.579 CA 1.512 20 residues pruned to eliminate duplicates Z: 10 3.189 1.386 0.160 0.527 0.667 0.444 CB 0.966 Z: 13 16.545 1.957 0.912 0.811 0.833 0.500 CB 1.169 13 residues pruned to eliminate duplicates 7 1.323 1.393 -0.323 0.162 0.833 0.333 N 1.039 ? Z: 7 3.223 1.402 0.667 0.380 0.833 0.500 CA 0.768 Z: 22 19.066 1.855 0.582 0.639 0.857 0.619 CB 1.452 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.480 2.107 0.142 0.596 0.833 0.667 CB 1.018 7 residues pruned to eliminate duplicates Z: 9 7.031 1.846 0.114 0.502 0.875 0.750 CB 1.378 9 residues pruned to eliminate duplicates Z: 13 7.281 1.775 0.083 0.494 0.833 0.583 CB 1.320 8 residues pruned to eliminate duplicates Z: 7 3.931 1.369 0.384 0.487 1.000 0.667 CB 0.858 7 residues pruned to eliminate duplicates Z: 9 9.907 1.883 0.154 0.760 0.875 0.875 CA 1.462 9 residues pruned to eliminate duplicates Z: 11 5.720 1.756 0.089 0.468 0.800 0.500 CB 1.221 11 residues pruned to eliminate duplicates Z: 11 8.602 1.733 0.195 0.635 0.900 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 8 9.474 1.739 0.399 0.536 1.000 0.857 N 1.421 7 residues pruned to eliminate duplicates Z: 6 2.725 1.683 0.381 0.359 0.600 0.400 CB 1.018 Z: 13 15.111 1.861 0.191 0.764 1.000 0.583 CB 1.557 16 residues pruned to eliminate duplicates Z: 10 14.716 1.922 0.334 0.865 0.889 0.778 N 1.577 10 residues pruned to eliminate duplicates Z: 19 13.847 1.736 0.256 0.722 0.944 0.667 CB 1.297 19 residues pruned to eliminate duplicates Z: 8 11.389 1.966 0.293 0.673 0.857 0.429 C 1.684 8 residues pruned to eliminate duplicates Z: 19 15.613 1.742 0.368 0.717 0.889 0.722 CB 1.427 18 residues pruned to eliminate duplicates Z: 10 13.514 1.887 0.111 0.881 1.000 0.778 CB 1.557 10 residues pruned to eliminate duplicates Z: 23 11.635 1.724 0.197 0.520 0.864 0.409 CB 1.365 23 residues pruned to eliminate duplicates Z: 17 19.723 1.856 0.513 0.788 0.938 0.812 CB 1.454 19 residues pruned to eliminate duplicates Z: 10 17.523 1.858 0.746 0.874 0.889 0.333 C 1.474 10 residues pruned to eliminate duplicates Z: 9 18.192 1.925 0.369 0.896 1.000 1.000 C 1.748 9 residues pruned to eliminate duplicates Z: 16 16.058 1.810 0.380 0.792 1.000 0.800 CB 1.284 16 residues pruned to eliminate duplicates Z: 6 11.030 2.128 0.498 0.652 0.800 0.400 O 1.679 6 residues pruned to eliminate duplicates Z: 9 20.564 2.154 0.589 0.760 1.000 0.500 N 1.685 9 residues pruned to eliminate duplicates Z: 9 20.334 2.188 0.420 0.857 1.000 0.625 CB 1.705 10 residues pruned to eliminate duplicates Z: 9 17.721 2.133 0.463 0.834 1.000 0.750 CB 1.506 9 residues pruned to eliminate duplicates Z: 11 14.809 1.925 0.503 0.711 0.900 0.500 CB 1.485 11 residues pruned to eliminate duplicates Z: 10 16.546 2.006 0.475 0.801 0.889 0.556 CB 1.611 10 residues pruned to eliminate duplicates Z: 9 19.524 2.178 0.376 0.784 1.000 0.750 CB 1.794 9 residues pruned to eliminate duplicates Z: 6 3.190 1.753 0.146 0.282 0.800 0.600 CA 1.135 6 residues pruned to eliminate duplicates Z: 11 9.161 1.863 0.873 0.371 0.800 0.500 CB 1.191 12 residues pruned to eliminate duplicates Z: 8 9.616 1.511 0.963 0.541 1.000 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 10 6.634 1.906 0.710 0.294 0.889 0.667 CB 0.961 10 residues pruned to eliminate duplicates Z: 15 6.231 1.746 0.338 0.310 0.857 0.571 CB 1.027 15 residues pruned to eliminate duplicates Z: 10 8.608 1.884 0.610 0.436 0.889 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 15 7.303 1.630 0.469 0.386 0.857 0.357 CB 1.073 12 residues pruned to eliminate duplicates Z: 22 25.895 2.028 0.695 0.813 0.905 0.714 CB 1.384 22 residues pruned to eliminate duplicates Z: 11 10.315 1.940 0.496 0.433 0.800 0.400 CB 1.506 11 residues pruned to eliminate duplicates Z: 14 17.043 2.087 0.480 0.678 0.923 0.462 CB 1.408 14 residues pruned to eliminate duplicates Z: 16 8.407 1.703 0.719 0.325 0.733 0.267 CB 1.226 26 residues pruned to eliminate duplicates Z: 19 31.842 2.170 0.713 0.899 0.944 0.722 CB 1.528 26 residues pruned to eliminate duplicates Z: 20 30.934 2.068 0.866 0.893 0.895 0.632 CB 1.475 20 residues pruned to eliminate duplicates Z: 19 37.851 2.167 0.966 0.891 0.944 0.556 CB 1.594 19 residues pruned to eliminate duplicates Z: 21 29.145 1.988 0.826 0.831 0.950 0.650 CB 1.420 21 residues pruned to eliminate duplicates Z: 21 30.811 2.105 0.779 0.835 0.950 0.600 CB 1.451 21 residues pruned to eliminate duplicates Z: 21 30.240 2.098 0.812 0.785 0.950 0.600 CB 1.457 19 residues pruned to eliminate duplicates Z: 19 31.459 2.137 0.894 0.905 0.889 0.500 CB 1.467 19 residues pruned to eliminate duplicates Z: 19 22.643 1.982 0.982 0.662 0.833 0.333 CB 1.403 19 residues pruned to eliminate duplicates Z: 21 32.710 2.103 0.951 0.827 0.950 0.450 CB 1.414 21 residues pruned to eliminate duplicates Z: 22 23.473 2.053 0.762 0.750 0.810 0.381 CB 1.400 22 residues pruned to eliminate duplicates Z: 23 31.914 2.011 1.006 0.778 0.955 0.500 CB 1.383 23 residues pruned to eliminate duplicates Z: 21 35.395 2.117 0.925 0.840 1.000 0.500 CB 1.450 21 residues pruned to eliminate duplicates Z: 18 38.974 2.137 1.165 0.922 0.941 0.412 CB 1.527 19 residues pruned to eliminate duplicates Z: 20 31.678 2.063 0.928 0.885 0.895 0.421 CB 1.474 20 residues pruned to eliminate duplicates Z: 21 33.539 2.089 1.108 0.820 0.900 0.550 CB 1.434 22 residues pruned to eliminate duplicates Z: 6 3.784 1.635 0.453 0.163 0.800 0.400 N 1.344 Z: 14 9.468 1.804 0.330 0.437 0.923 0.615 N 1.266 6 residues pruned to eliminate duplicates Z: 8 6.134 1.697 0.456 0.413 0.714 0.429 N 1.439 8 residues pruned to eliminate duplicates Z: 18 8.503 1.773 0.291 0.359 0.824 0.471 N 1.274 17 residues pruned to eliminate duplicates Z: 14 8.388 1.759 0.496 0.324 0.769 0.462 N 1.394 14 residues pruned to eliminate duplicates Z: 17 8.054 1.763 0.439 0.299 0.875 0.500 N 1.135 17 residues pruned to eliminate duplicates Z: 9 4.179 1.580 0.510 0.301 0.875 0.500 N 0.884 9 residues pruned to eliminate duplicates Z: 12 7.149 1.652 0.231 0.458 0.818 0.545 N 1.351 6 residues pruned to eliminate duplicates Z: 8 6.512 1.347 0.239 0.706 1.000 0.571 C 1.223 7 residues pruned to eliminate duplicates Z: 7 7.211 1.584 0.259 0.728 1.000 0.667 O 1.203 7 residues pruned to eliminate duplicates Z: 6 12.541 1.971 0.694 0.857 0.800 0.600 CB 1.548 6 residues pruned to eliminate duplicates Z: 9 11.559 1.858 0.736 0.773 0.750 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 12 16.751 1.850 0.724 0.751 0.909 0.545 CB 1.393 12 residues pruned to eliminate duplicates Z: 12 16.389 1.850 0.965 0.744 0.818 0.545 CB 1.336 12 residues pruned to eliminate duplicates Z: 12 14.395 1.851 0.770 0.741 0.818 0.455 CB 1.305 12 residues pruned to eliminate duplicates Z: 12 16.542 1.851 0.708 0.721 0.909 0.727 CB 1.421 12 residues pruned to eliminate duplicates Z: 12 13.367 1.757 0.839 0.686 0.818 0.727 CB 1.287 12 residues pruned to eliminate duplicates Z: 12 14.048 1.808 1.029 0.636 0.818 0.364 CB 1.243 12 residues pruned to eliminate duplicates Z: 12 14.702 1.867 0.703 0.706 0.818 0.455 CB 1.413 12 residues pruned to eliminate duplicates Z: 8 5.281 1.704 0.044 0.439 0.857 0.286 N 1.394 7 residues pruned to eliminate duplicates Z: 9 7.297 1.698 0.467 0.851 0.750 0.500 N 1.022 12 residues pruned to eliminate duplicates Z: 6 7.661 1.822 0.833 0.738 0.800 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 9 9.438 1.744 0.631 0.542 0.875 0.250 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 7.924 1.696 0.563 0.711 0.778 0.333 CB 1.058 10 residues pruned to eliminate duplicates Z: 12 7.952 1.697 0.483 0.586 0.727 0.364 CB 1.207 12 residues pruned to eliminate duplicates Z: 12 10.682 1.698 0.465 0.616 0.909 0.455 CB 1.276 11 residues pruned to eliminate duplicates Z: 8 10.607 1.774 0.699 0.830 0.857 0.571 N 1.167 9 residues pruned to eliminate duplicates Z: 17 23.646 2.068 0.674 0.877 0.938 0.625 CB 1.323 17 residues pruned to eliminate duplicates Z: 17 17.079 1.878 0.572 0.731 0.875 0.438 CB 1.342 17 residues pruned to eliminate duplicates Z: 17 27.131 1.952 0.738 0.874 1.000 0.750 N 1.455 17 residues pruned to eliminate duplicates Z: 16 32.476 2.105 0.912 0.875 1.000 0.667 CB 1.516 17 residues pruned to eliminate duplicates Z: 16 28.073 2.095 0.927 0.837 0.867 0.533 CB 1.550 16 residues pruned to eliminate duplicates Z: 16 28.201 2.066 0.866 0.779 1.000 0.600 CA 1.476 16 residues pruned to eliminate duplicates Z: 17 24.948 2.019 0.824 0.734 0.938 0.562 CB 1.464 17 residues pruned to eliminate duplicates Z: 16 32.821 2.052 1.015 0.786 1.000 0.533 N 1.593 16 residues pruned to eliminate duplicates Z: 16 29.514 2.095 0.972 0.861 0.867 0.733 N 1.564 16 residues pruned to eliminate duplicates Z: 16 31.445 2.058 1.007 0.779 1.000 0.600 CB 1.536 16 residues pruned to eliminate duplicates Z: 16 28.955 2.070 0.761 0.796 1.000 0.733 CB 1.582 16 residues pruned to eliminate duplicates Z: 17 30.475 2.043 0.861 0.867 0.938 0.812 CA 1.563 17 residues pruned to eliminate duplicates Z: 18 24.032 1.999 0.908 0.758 0.941 0.765 CB 1.291 18 residues pruned to eliminate duplicates Z: 16 24.801 2.066 0.841 0.810 0.867 0.533 CA 1.483 16 residues pruned to eliminate duplicates Z: 17 16.933 1.916 0.786 0.778 0.812 0.438 CB 1.191 17 residues pruned to eliminate duplicates Z: 15 10.557 1.816 0.548 0.478 0.786 0.357 CB 1.305 15 residues pruned to eliminate duplicates Z: 7 10.288 1.984 0.290 0.723 0.833 0.500 CB 1.609 7 residues pruned to eliminate duplicates Z: 15 12.787 1.826 0.370 0.643 0.857 0.571 CA 1.394 15 residues pruned to eliminate duplicates Z: 8 6.291 1.889 0.254 0.724 0.571 0.429 CB 1.436 8 residues pruned to eliminate duplicates Z: 8 12.116 1.907 0.584 0.855 0.857 0.143 CB 1.306 8 residues pruned to eliminate duplicates Z: 18 22.272 1.973 0.684 0.812 0.882 0.529 CA 1.404 18 residues pruned to eliminate duplicates Z: 18 29.075 2.005 0.742 0.812 1.000 0.588 CB 1.540 19 residues pruned to eliminate duplicates Z: 19 29.243 1.970 0.756 0.863 1.000 0.611 CB 1.461 19 residues pruned to eliminate duplicates Z: 19 27.564 2.005 0.702 0.858 0.944 0.556 CB 1.485 19 residues pruned to eliminate duplicates Z: 12 22.145 2.034 0.891 0.783 0.909 0.818 CA 1.489 12 residues pruned to eliminate duplicates Z: 19 28.562 1.981 0.941 0.891 0.833 0.444 CA 1.511 19 residues pruned to eliminate duplicates Z: 19 30.599 1.995 0.828 0.837 0.944 0.500 CB 1.566 19 residues pruned to eliminate duplicates Z: 20 27.272 1.927 0.827 0.895 0.895 0.526 CB 1.424 20 residues pruned to eliminate duplicates Z: 18 30.843 2.020 0.875 0.845 0.941 0.471 CB 1.561 18 residues pruned to eliminate duplicates Z: 19 25.601 1.974 0.719 0.838 0.889 0.611 CB 1.495 19 residues pruned to eliminate duplicates Z: 22 22.163 1.842 0.730 0.816 0.857 0.476 CA 1.346 21 residues pruned to eliminate duplicates Z: 20 27.545 1.883 0.897 0.858 0.895 0.316 CA 1.456 20 residues pruned to eliminate duplicates Z: 12 15.228 1.878 0.938 0.749 0.727 0.364 CA 1.389 12 residues pruned to eliminate duplicates Z: 7 8.447 1.992 0.357 0.793 0.833 0.167 CB 1.185 7 residues pruned to eliminate duplicates Z: 7 6.975 1.880 0.458 0.589 0.833 0.167 CA 1.144 7 residues pruned to eliminate duplicates Z: 8 12.735 1.986 0.474 0.789 1.000 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 8 8.688 1.990 0.515 0.832 0.714 0.143 CB 1.145 8 residues pruned to eliminate duplicates Z: 9 11.879 1.925 0.512 0.724 1.000 0.875 CB 1.179 9 residues pruned to eliminate duplicates Z: 9 14.727 1.947 0.690 0.834 1.000 0.875 CB 1.186 9 residues pruned to eliminate duplicates Z: 9 17.165 1.943 0.822 0.833 1.000 0.375 CB 1.286 10 residues pruned to eliminate duplicates Z: 10 12.044 1.915 0.700 0.709 0.778 0.333 CB 1.311 10 residues pruned to eliminate duplicates Z: 11 9.174 1.963 0.783 0.729 0.800 0.400 CB 0.843 11 residues pruned to eliminate duplicates Z: 11 8.792 1.803 0.588 0.635 0.800 0.300 CB 1.069 10 residues pruned to eliminate duplicates Z: 11 14.330 1.915 0.785 0.728 0.900 0.400 CB 1.200 12 residues pruned to eliminate duplicates Z: 10 14.636 2.045 0.724 0.784 1.000 0.556 CB 1.077 10 residues pruned to eliminate duplicates Z: 21 13.804 1.914 0.493 0.553 0.750 0.350 CB 1.367 21 residues pruned to eliminate duplicates Z: 11 12.095 1.950 0.656 0.729 0.900 0.500 CB 1.071 11 residues pruned to eliminate duplicates Z: 20 12.449 1.850 0.338 0.504 0.842 0.421 CB 1.365 20 residues pruned to eliminate duplicates Z: 17 14.846 1.949 0.460 0.571 0.938 0.375 CB 1.299 17 residues pruned to eliminate duplicates Z: 21 11.604 1.881 0.302 0.403 0.900 0.300 CB 1.304 20 residues pruned to eliminate duplicates Z: 13 17.240 1.992 0.669 0.665 0.917 0.583 CB 1.401 14 residues pruned to eliminate duplicates Z: 11 4.539 1.634 0.228 0.567 0.700 0.100 CB 0.958 11 residues pruned to eliminate duplicates Z: 22 13.672 1.936 0.562 0.438 0.857 0.333 CB 1.227 22 residues pruned to eliminate duplicates Z: 7 5.741 1.579 1.121 0.790 0.500 0.333 O 1.085 7 residues pruned to eliminate duplicates Z: 6 5.064 1.696 0.814 0.596 0.600 0.400 CB 1.119 6 residues pruned to eliminate duplicates Z: 9 6.090 1.615 0.761 0.607 0.750 0.625 CB 0.912 8 residues pruned to eliminate duplicates Z: 7 7.094 1.495 0.521 0.836 1.000 0.667 CB 0.953 10 residues pruned to eliminate duplicates Z: 8 10.241 1.606 0.725 0.824 0.857 0.714 O 1.231 8 residues pruned to eliminate duplicates Z: 14 18.707 2.116 0.297 0.909 1.000 0.692 CB 1.341 14 residues pruned to eliminate duplicates Z: 8 13.504 2.243 0.182 0.885 1.000 0.571 CB 1.391 8 residues pruned to eliminate duplicates Z: 20 17.546 1.873 0.604 0.629 0.789 0.579 N 1.502 20 residues pruned to eliminate duplicates Z: 12 25.047 2.227 0.580 0.832 0.909 0.636 CB 1.773 12 residues pruned to eliminate duplicates Z: 17 13.384 1.941 0.352 0.606 0.812 0.438 CB 1.418 17 residues pruned to eliminate duplicates Z: 16 14.250 1.838 0.488 0.675 0.867 0.333 CA 1.322 16 residues pruned to eliminate duplicates Z: 15 20.060 2.095 0.623 0.774 0.786 0.143 N 1.575 15 residues pruned to eliminate duplicates Z: 17 20.385 1.964 0.648 0.688 0.938 0.375 CB 1.414 17 residues pruned to eliminate duplicates Z: 13 13.730 2.115 0.481 0.754 0.750 0.583 CB 1.345 13 residues pruned to eliminate duplicates Z: 18 30.357 2.151 0.708 0.831 0.941 0.412 CB 1.601 18 residues pruned to eliminate duplicates Z: 17 30.314 2.167 0.713 0.862 0.938 0.750 CB 1.599 17 residues pruned to eliminate duplicates Z: 19 26.524 2.115 0.537 0.779 0.944 0.556 CB 1.591 19 residues pruned to eliminate duplicates Z: 22 26.263 1.964 0.727 0.750 0.952 0.571 CB 1.419 22 residues pruned to eliminate duplicates Z: 16 15.551 2.026 0.617 0.524 0.800 0.467 CB 1.496 16 residues pruned to eliminate duplicates Z: 9 12.926 1.959 0.613 0.587 0.875 0.500 CB 1.521 9 residues pruned to eliminate duplicates Z: 6 14.309 2.079 1.032 0.708 0.800 0.400 N 1.568 6 residues pruned to eliminate duplicates Z: 8 5.781 1.839 0.720 0.433 0.571 0.286 CB 1.296 9 residues pruned to eliminate duplicates Z: 7 6.409 1.851 0.487 0.376 0.833 0.500 CB 1.302 8 residues pruned to eliminate duplicates Z: 15 15.525 2.041 0.289 0.706 0.929 0.714 CB 1.409 27 residues pruned to eliminate duplicates Z: 11 9.210 1.985 0.390 0.523 0.800 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 11 13.110 2.019 0.371 0.804 1.000 0.800 CA 1.149 11 residues pruned to eliminate duplicates Z: 20 15.788 1.948 0.524 0.627 0.947 0.474 CB 1.143 20 residues pruned to eliminate duplicates Z: 11 19.446 2.109 0.659 0.844 1.000 0.500 CA 1.308 11 residues pruned to eliminate duplicates Z: 17 11.933 2.044 0.451 0.541 0.812 0.625 CB 1.190 17 residues pruned to eliminate duplicates Z: 12 9.368 2.081 0.421 0.686 0.727 0.545 CB 1.107 12 residues pruned to eliminate duplicates Z: 18 14.605 1.998 0.576 0.599 0.824 0.588 CB 1.243 18 residues pruned to eliminate duplicates Z: 19 12.470 1.902 0.600 0.572 0.889 0.611 CB 1.014 19 residues pruned to eliminate duplicates Z: 13 13.203 2.017 0.741 0.796 1.000 0.750 CB 0.838 13 residues pruned to eliminate duplicates Z: 12 12.374 1.998 0.348 0.761 0.909 0.636 CB 1.209 12 residues pruned to eliminate duplicates 6 1.160 1.949 0.306 0.100 0.400 0.200 CB 0.849 ? Z: 6 4.976 1.818 0.600 0.417 0.800 0.400 CB 1.043 7 residues pruned to eliminate duplicates Z: 6 4.780 1.477 0.609 0.370 1.000 0.600 CA 1.034 Z: 6 4.247 1.742 0.170 0.319 1.000 0.800 CA 1.138 Z: 6 10.169 1.786 0.820 0.390 1.000 0.600 CA 1.572 Z: 6 8.776 1.731 1.170 0.382 1.000 0.800 CB 1.185 6 residues pruned to eliminate duplicates Z: 12 14.336 1.974 0.594 0.468 1.000 0.545 CB 1.418 12 residues pruned to eliminate duplicates Z: 11 15.016 2.057 0.577 0.447 1.000 0.600 CB 1.546 23 residues pruned to eliminate duplicates Z: 8 7.938 1.581 0.363 0.574 1.000 0.571 C 1.297 8 residues pruned to eliminate duplicates Z: 13 12.662 1.882 0.552 0.500 1.000 0.667 CB 1.252 13 residues pruned to eliminate duplicates Z: 18 11.188 1.894 0.657 0.371 0.882 0.294 CB 1.126 18 residues pruned to eliminate duplicates Z: 12 16.273 2.000 0.632 0.609 1.000 0.636 CB 1.356 12 residues pruned to eliminate duplicates 268 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 12 E: 6 F: 11 G: 8 H: 17 I: 9 J: 14 K: 19 L: 22 M: 11 N: 17 O: 20 P: 9 Q: 20 R: 20 S: 18 T: 14 CC for partial structure against native data = 22.72 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.459, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.561, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3281 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 604 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 16.511 1.999 0.059 0.880 0.929 0.643 CB 1.627 B: 20 24.834 2.012 0.303 0.912 1.000 0.895 CB 1.538 C: 11 21.680 2.092 0.558 0.807 1.000 0.700 CA 1.609 11 residues pruned to eliminate duplicates D: 9 3.913 1.845 0.046 0.357 0.625 0.375 CB 1.338 E: 19 6.631 1.668 0.565 0.233 0.778 0.278 CB 1.051 F: 21 22.375 1.910 0.397 0.900 0.900 0.850 CB 1.488 16 residues pruned to eliminate duplicates G: 21 28.186 1.970 0.743 0.826 0.900 0.700 CB 1.539 20 residues pruned to eliminate duplicates H: 19 24.057 2.096 0.229 0.914 0.944 0.722 CB 1.647 19 residues pruned to eliminate duplicates I: 9 9.968 1.748 0.336 0.750 1.000 0.750 N 1.207 9 residues pruned to eliminate duplicates J: 7 14.239 2.171 0.494 0.716 1.000 0.667 CA 1.474 7 residues pruned to eliminate duplicates K: 20 21.912 1.911 0.297 0.932 0.947 0.789 CB 1.495 20 residues pruned to eliminate duplicates L: 20 24.669 2.004 0.460 0.890 0.947 0.789 CB 1.469 20 residues pruned to eliminate duplicates M: 10 10.390 1.896 -0.087 0.847 1.000 0.778 CB 1.486 N: 11 6.491 1.764 0.337 0.332 1.000 0.600 CB 1.046 O: 7 8.177 1.886 0.150 0.772 0.833 0.500 N 1.453 P: 11 12.902 1.953 0.541 0.882 1.000 0.900 CB 0.981 Q: 15 19.662 2.015 0.266 0.894 1.000 0.643 CB 1.478 15 residues pruned to eliminate duplicates R: 10 12.879 2.061 0.506 0.799 1.000 0.667 CB 1.064 10 residues pruned to eliminate duplicates S: 15 20.150 2.000 0.547 0.901 0.929 0.786 CB 1.338 T: 14 16.106 2.042 0.168 0.919 1.000 0.462 CB 1.320 14 residues pruned to eliminate duplicates U: 16 26.430 2.042 0.757 0.837 0.933 0.467 CB 1.524 15 residues pruned to eliminate duplicates V: 8 6.047 1.946 0.235 0.479 0.857 0.714 CB 1.133 11 residues pruned to eliminate duplicates W: 6 9.616 1.991 0.257 0.821 1.000 0.800 CB 1.301 X: 8 11.138 2.026 0.009 0.846 1.000 0.571 N 1.530 8 residues pruned to eliminate duplicates Y: 15 18.026 1.979 0.301 0.879 0.929 0.714 CB 1.461 15 residues pruned to eliminate duplicates Z: 7 11.236 1.968 0.493 0.609 1.000 0.500 CB 1.409 13 residues pruned to eliminate duplicates Z: 16 24.466 1.997 0.687 0.872 0.933 0.667 CB 1.464 16 residues pruned to eliminate duplicates Z: 15 25.344 2.075 0.586 0.869 1.000 0.571 CB 1.504 15 residues pruned to eliminate duplicates Z: 15 23.085 2.071 0.662 0.831 0.929 0.643 CB 1.450 15 residues pruned to eliminate duplicates Z: 17 27.815 2.065 0.987 0.889 0.875 0.562 CB 1.394 17 residues pruned to eliminate duplicates Z: 20 31.811 2.039 0.905 0.906 0.947 0.684 CB 1.410 21 residues pruned to eliminate duplicates Z: 16 23.200 2.049 0.331 0.845 1.000 0.667 CA 1.633 7 residues pruned to eliminate duplicates Z: 10 11.782 1.812 0.469 0.811 0.778 0.667 CB 1.447 Z: 11 12.279 2.014 0.369 0.830 1.000 0.900 CB 1.059 11 residues pruned to eliminate duplicates Z: 18 28.070 1.970 0.832 0.897 0.941 0.529 CA 1.435 16 residues pruned to eliminate duplicates Z: 19 30.936 2.112 0.972 0.875 0.833 0.556 CB 1.528 20 residues pruned to eliminate duplicates Z: 18 21.511 1.868 0.615 0.910 1.000 0.706 CA 1.227 18 residues pruned to eliminate duplicates Z: 9 15.889 2.088 0.253 0.846 1.000 0.625 N 1.595 10 residues pruned to eliminate duplicates Z: 16 21.613 2.018 0.662 0.788 0.867 0.600 CA 1.491 16 residues pruned to eliminate duplicates Z: 17 24.493 1.954 0.598 0.917 1.000 1.000 CA 1.384 17 residues pruned to eliminate duplicates Z: 19 31.332 2.091 0.579 0.908 1.000 0.722 CB 1.588 20 residues pruned to eliminate duplicates Z: 18 22.559 1.940 0.460 0.867 1.000 0.765 CA 1.413 18 residues pruned to eliminate duplicates Z: 9 20.033 1.899 0.831 0.851 1.000 0.875 CB 1.508 Z: 18 21.487 1.898 0.480 0.873 0.941 0.471 CB 1.435 18 residues pruned to eliminate duplicates Z: 17 25.860 1.983 0.720 0.843 1.000 0.438 CA 1.411 17 residues pruned to eliminate duplicates Z: 7 5.216 1.822 0.127 0.462 1.000 0.500 N 1.078 Z: 7 5.564 1.717 0.364 0.544 0.833 0.833 N 1.115 Z: 19 32.456 2.119 0.634 0.930 1.000 0.889 CB 1.545 18 residues pruned to eliminate duplicates Z: 19 29.874 2.100 0.602 0.888 0.944 0.722 CB 1.597 19 residues pruned to eliminate duplicates Z: 19 34.873 2.074 0.894 0.910 1.000 0.722 CB 1.484 19 residues pruned to eliminate duplicates Z: 18 21.027 1.917 0.567 0.854 0.882 0.529 CB 1.421 18 residues pruned to eliminate duplicates Z: 9 12.611 1.846 0.395 0.788 1.000 0.875 CB 1.345 Z: 11 14.336 1.867 0.874 0.551 1.000 0.600 CB 1.233 6 residues pruned to eliminate duplicates Z: 17 21.852 1.964 0.644 0.857 0.938 0.375 CA 1.330 17 residues pruned to eliminate duplicates Z: 17 23.173 1.920 0.709 0.830 0.938 0.625 CA 1.416 17 residues pruned to eliminate duplicates Z: 7 6.781 1.725 0.798 0.679 0.667 0.667 CA 1.135 7 residues pruned to eliminate duplicates Z: 9 2.112 1.439 0.537 0.191 0.625 0.375 CB 0.781 Z: 12 15.819 1.955 0.627 0.765 0.909 0.727 N 1.304 12 residues pruned to eliminate duplicates Z: 10 8.383 1.914 0.367 0.780 0.889 0.556 CB 0.939 Z: 15 10.148 1.493 0.319 0.781 0.929 0.500 CB 1.158 11 residues pruned to eliminate duplicates Z: 6 3.373 2.048 0.026 0.436 1.000 0.600 CB 0.767 Z: 6 4.120 1.830 0.386 0.298 0.800 0.600 N 1.138 Z: 11 10.800 2.002 0.288 0.493 0.900 0.700 CB 1.482 9 residues pruned to eliminate duplicates Z: 6 2.377 1.669 0.074 0.474 0.600 0.600 CB 1.016 Z: 11 16.655 1.761 0.355 0.870 1.000 0.600 CB 1.611 11 residues pruned to eliminate duplicates Z: 6 2.453 1.877 0.384 0.385 0.600 0.400 CB 0.796 Z: 19 25.295 2.036 0.542 0.896 0.944 0.778 CB 1.440 19 residues pruned to eliminate duplicates Z: 8 6.303 1.778 0.258 0.428 0.857 0.571 CB 1.339 7 residues pruned to eliminate duplicates Z: 6 8.089 2.053 0.141 0.808 0.800 0.800 N 1.476 6 residues pruned to eliminate duplicates Z: 16 21.761 2.035 0.431 0.858 1.000 0.800 CA 1.421 16 residues pruned to eliminate duplicates Z: 6 5.197 1.662 0.363 0.693 1.000 0.600 CA 0.860 6 residues pruned to eliminate duplicates Z: 9 7.812 1.917 0.557 0.705 0.875 0.500 CB 0.878 9 residues pruned to eliminate duplicates Z: 16 20.366 2.104 0.338 0.847 0.867 0.667 CB 1.601 18 residues pruned to eliminate duplicates Z: 14 15.980 2.030 0.444 0.839 0.846 0.769 CB 1.334 14 residues pruned to eliminate duplicates Z: 11 19.089 1.876 0.900 0.798 1.000 0.600 CB 1.305 11 residues pruned to eliminate duplicates Z: 7 12.546 1.934 0.524 0.840 0.833 0.667 N 1.556 7 residues pruned to eliminate duplicates Z: 18 28.459 1.935 0.870 0.872 0.941 0.412 N 1.476 18 residues pruned to eliminate duplicates Z: 19 10.784 1.719 0.415 0.396 0.889 0.500 CB 1.312 Z: 17 23.115 1.978 0.700 0.837 0.875 0.688 CA 1.469 17 residues pruned to eliminate duplicates Z: 12 16.996 1.919 0.821 0.807 1.000 0.636 CB 1.122 9 residues pruned to eliminate duplicates Z: 10 15.757 1.983 0.878 0.868 0.889 0.222 CB 1.159 9 residues pruned to eliminate duplicates 6 1.431 1.535 0.175 0.297 0.800 0.400 CB 0.556 ? Z: 11 7.759 1.965 0.466 0.781 0.800 0.800 CB 0.831 10 residues pruned to eliminate duplicates Z: 6 4.856 1.959 0.282 0.571 0.800 0.600 CB 1.010 Z: 19 31.769 2.113 0.590 0.898 1.000 0.667 CB 1.594 20 residues pruned to eliminate duplicates Z: 7 3.756 1.428 0.288 0.358 0.833 0.667 CB 1.166 Z: 7 5.683 1.555 0.799 0.545 0.833 0.500 CB 0.952 Z: 6 4.391 1.822 -0.167 0.818 1.000 1.000 CB 0.981 Z: 6 9.532 2.043 0.273 0.748 1.000 0.800 CB 1.314 6 residues pruned to eliminate duplicates Z: 11 17.170 1.925 1.023 0.730 0.800 0.600 N 1.417 11 residues pruned to eliminate duplicates Z: 8 13.245 1.707 0.833 0.792 1.000 0.571 N 1.238 8 residues pruned to eliminate duplicates Z: 19 32.963 2.144 0.725 0.916 0.944 0.667 CB 1.571 19 residues pruned to eliminate duplicates Z: 9 15.456 1.846 0.730 0.849 1.000 1.000 CB 1.269 Z: 19 25.256 2.076 0.547 0.879 0.944 0.611 CB 1.424 19 residues pruned to eliminate duplicates Z: 7 5.030 1.747 0.434 0.546 0.833 0.667 CB 0.941 6 residues pruned to eliminate duplicates Z: 6 2.310 1.670 0.196 0.292 0.800 0.400 CB 0.817 Z: 7 4.039 1.509 0.006 0.669 0.833 0.500 CB 1.115 Z: 6 4.259 1.754 0.420 0.378 0.800 0.400 N 1.090 7 residues pruned to eliminate duplicates Z: 10 6.153 1.667 0.403 0.318 0.889 0.333 N 1.205 Z: 11 11.560 1.678 0.394 0.872 0.800 0.400 C 1.423 11 residues pruned to eliminate duplicates Z: 11 16.812 1.868 0.484 0.848 1.000 0.900 CB 1.423 11 residues pruned to eliminate duplicates Z: 7 6.134 1.877 0.017 0.854 1.000 0.667 CB 0.969 7 residues pruned to eliminate duplicates Z: 8 13.497 2.208 0.243 0.721 1.000 0.857 CA 1.523 8 residues pruned to eliminate duplicates Z: 6 2.965 1.648 -0.215 0.291 1.000 0.600 CB 1.296 4 residues pruned to eliminate duplicates Z: 10 9.133 1.802 0.421 0.590 0.889 0.667 CB 1.228 10 residues pruned to eliminate duplicates Z: 13 6.766 1.592 0.172 0.479 0.917 0.417 CB 1.166 Z: 10 17.854 1.922 1.090 0.853 0.889 0.556 CA 1.231 9 residues pruned to eliminate duplicates Z: 10 3.717 1.431 0.585 0.117 0.778 0.333 CA 1.139 Z: 6 7.671 1.900 0.159 0.522 1.000 1.000 CB 1.523 6 residues pruned to eliminate duplicates 6 1.960 1.295 0.593 0.293 0.600 0.600 N 0.893 ? Z: 15 19.786 2.024 0.704 0.869 0.929 0.571 CB 1.206 15 residues pruned to eliminate duplicates Z: 20 32.917 1.993 0.665 0.908 1.000 0.842 CB 1.617 20 residues pruned to eliminate duplicates Z: 18 20.870 1.879 0.661 0.821 0.882 0.588 CA 1.391 18 residues pruned to eliminate duplicates Z: 8 2.085 1.409 0.901 0.264 0.857 0.429 CB 0.449 Z: 19 30.443 2.091 0.606 0.936 0.944 0.667 CB 1.576 19 residues pruned to eliminate duplicates Z: 6 4.083 1.607 0.437 0.408 0.800 0.200 CB 1.088 Z: 16 24.511 2.031 0.438 0.882 1.000 0.733 CA 1.568 16 residues pruned to eliminate duplicates Z: 9 3.388 1.484 0.167 0.251 0.875 0.375 CB 1.053 Z: 7 3.950 1.480 0.704 0.375 0.667 0.333 O 1.097 6 residues pruned to eliminate duplicates Z: 8 4.766 1.613 0.184 0.567 0.714 0.429 CA 1.238 8 residues pruned to eliminate duplicates Z: 8 6.366 1.699 0.462 0.802 0.857 0.857 CB 0.868 Z: 9 10.140 1.902 0.311 0.699 0.875 0.750 CA 1.371 8 residues pruned to eliminate duplicates Z: 8 4.295 1.571 0.628 0.293 0.714 0.429 CB 1.120 8 residues pruned to eliminate duplicates Z: 9 7.011 1.739 0.292 0.407 0.875 0.500 CB 1.391 7 residues pruned to eliminate duplicates Z: 9 2.384 1.446 0.434 0.421 0.625 0.250 CB 0.706 Z: 7 4.422 1.218 0.809 0.846 1.000 1.000 CB 0.609 Z: 6 6.653 1.659 0.605 0.694 1.000 0.600 CB 0.935 Z: 15 9.096 1.806 0.407 0.391 0.786 0.500 CB 1.367 15 residues pruned to eliminate duplicates Z: 10 3.063 1.532 -0.113 0.259 1.000 0.444 CB 0.990 Z: 17 24.053 2.005 0.705 0.910 0.875 0.438 CA 1.426 17 residues pruned to eliminate duplicates Z: 6 10.702 2.099 0.398 0.854 1.000 0.800 CB 1.205 7 residues pruned to eliminate duplicates Z: 19 36.364 2.108 0.973 0.922 0.944 0.722 CB 1.534 19 residues pruned to eliminate duplicates Z: 9 2.115 1.502 0.375 0.238 0.625 0.375 CB 0.785 Z: 10 14.033 1.784 0.690 0.871 0.889 0.667 N 1.272 10 residues pruned to eliminate duplicates Z: 18 27.870 1.984 0.776 0.880 0.941 0.647 CA 1.477 18 residues pruned to eliminate duplicates Z: 12 14.305 1.934 0.885 0.686 0.818 0.545 CB 1.219 12 residues pruned to eliminate duplicates Z: 20 32.394 2.014 0.553 0.889 1.000 0.789 CB 1.711 20 residues pruned to eliminate duplicates Z: 19 30.549 2.070 0.787 0.872 0.944 0.667 CB 1.502 19 residues pruned to eliminate duplicates Z: 6 4.213 1.490 0.683 0.618 0.800 0.800 C 0.840 Z: 16 20.185 2.029 0.917 0.778 0.800 0.467 CB 1.310 16 residues pruned to eliminate duplicates Z: 9 10.520 1.683 0.364 0.776 1.000 1.000 CA 1.269 9 residues pruned to eliminate duplicates Z: 10 9.752 1.789 0.082 0.803 1.000 0.667 CB 1.289 10 residues pruned to eliminate duplicates Z: 8 6.462 1.425 0.745 0.778 0.857 0.571 CB 0.896 8 residues pruned to eliminate duplicates Z: 10 11.778 1.857 0.267 0.689 1.000 0.778 CB 1.403 9 residues pruned to eliminate duplicates Z: 15 8.302 1.793 0.465 0.357 0.786 0.429 CB 1.254 18 residues pruned to eliminate duplicates 8 1.829 1.912 -0.184 0.404 0.857 0.429 CB 0.572 ? Z: 6 5.227 1.605 0.159 0.661 1.000 0.600 CB 1.082 Z: 8 5.909 1.852 0.471 0.416 0.714 0.571 CB 1.253 8 residues pruned to eliminate duplicates Z: 8 9.532 2.000 -0.068 0.847 1.000 0.571 N 1.434 8 residues pruned to eliminate duplicates Z: 9 7.935 1.724 0.152 0.664 1.000 0.750 CB 1.214 Z: 7 5.713 1.770 0.399 0.383 0.833 0.500 CB 1.280 Z: 18 25.794 1.870 0.932 0.865 1.000 0.824 CA 1.269 17 residues pruned to eliminate duplicates Z: 9 7.078 1.441 0.449 0.554 1.000 0.500 CB 1.137 Z: 6 6.154 1.550 0.397 0.736 1.000 0.600 CB 1.028 5 residues pruned to eliminate duplicates Z: 18 30.350 2.160 0.773 0.921 0.882 0.529 CB 1.533 18 residues pruned to eliminate duplicates Z: 14 18.752 1.972 0.556 0.858 0.846 0.538 CA 1.476 14 residues pruned to eliminate duplicates Z: 12 5.651 1.549 0.410 0.425 0.818 0.364 N 1.031 Z: 16 25.421 2.053 0.594 0.808 1.000 0.733 CA 1.534 16 residues pruned to eliminate duplicates Z: 8 9.360 2.003 0.184 0.836 0.857 0.714 N 1.303 8 residues pruned to eliminate duplicates Z: 11 11.718 1.788 0.620 0.496 0.900 0.600 CB 1.427 11 residues pruned to eliminate duplicates Z: 12 7.228 1.766 0.443 0.461 0.818 0.727 CB 1.088 11 residues pruned to eliminate duplicates Z: 6 2.287 1.506 0.142 0.587 0.800 0.400 CB 0.684 Z: 10 11.672 1.799 0.589 0.499 1.000 0.667 CB 1.362 10 residues pruned to eliminate duplicates Z: 11 4.337 1.409 0.612 0.177 0.900 0.600 N 0.991 7 1.608 1.431 0.854 0.233 0.500 0.333 C 0.676 ? 6 0.121 1.959 0.763 0.842 1.000 1.000 CB 0.012 ? Z: 9 12.862 1.852 0.369 0.821 0.875 0.625 N 1.551 13 residues pruned to eliminate duplicates Z: 6 2.148 1.475 0.673 0.298 0.600 0.400 N 0.813 Z: 7 4.301 1.775 -0.161 0.534 1.000 0.667 CB 1.141 Z: 7 7.088 1.534 0.349 0.779 1.000 0.833 CB 1.094 Z: 14 12.593 1.922 0.578 0.418 0.846 0.538 CB 1.483 14 residues pruned to eliminate duplicates Z: 16 19.948 1.991 0.625 0.799 0.867 0.667 CB 1.414 16 residues pruned to eliminate duplicates Z: 12 9.237 1.768 0.790 0.377 0.909 0.364 CB 1.104 12 residues pruned to eliminate duplicates Z: 6 3.019 1.047 0.516 0.573 1.000 0.400 C 0.793 Z: 8 8.152 1.778 0.292 0.644 1.000 0.571 CA 1.173 8 residues pruned to eliminate duplicates Z: 20 30.142 2.034 1.035 0.820 0.842 0.474 CB 1.502 19 residues pruned to eliminate duplicates Z: 12 5.901 1.576 0.414 0.401 0.727 0.273 N 1.218 12 residues pruned to eliminate duplicates Z: 20 28.687 1.976 0.521 0.901 0.947 0.789 CA 1.649 20 residues pruned to eliminate duplicates Z: 9 4.401 1.497 0.908 0.784 0.625 0.500 CB 0.679 Z: 19 8.854 1.906 0.184 0.547 0.833 0.667 CB 1.061 12 residues pruned to eliminate duplicates Z: 10 13.981 1.924 0.334 0.858 1.000 0.889 CB 1.338 10 residues pruned to eliminate duplicates 6 1.376 1.608 0.062 0.760 0.600 0.600 CB 0.477 ? Z: 15 16.049 1.929 0.757 0.736 0.786 0.357 CB 1.304 15 residues pruned to eliminate duplicates Z: 7 2.651 1.455 0.295 0.609 0.833 0.333 CB 0.621 Z: 11 7.178 1.754 0.322 0.422 0.900 0.700 CA 1.180 11 residues pruned to eliminate duplicates Z: 12 3.812 1.711 0.216 0.172 0.636 0.182 CB 1.292 9 residues pruned to eliminate duplicates Z: 16 22.187 1.990 0.597 0.797 0.933 0.733 CA 1.489 16 residues pruned to eliminate duplicates Z: 8 7.542 1.672 0.628 0.758 0.714 0.571 CB 1.165 Z: 9 9.447 1.818 0.216 0.666 1.000 0.875 CA 1.295 9 residues pruned to eliminate duplicates Z: 18 25.666 1.964 0.804 0.849 0.882 0.412 CA 1.477 18 residues pruned to eliminate duplicates Z: 8 4.467 1.674 0.303 0.405 0.857 0.571 CB 0.998 8 residues pruned to eliminate duplicates Z: 7 7.020 1.925 0.256 0.472 0.833 0.500 CB 1.463 7 residues pruned to eliminate duplicates Z: 14 4.819 1.512 0.401 0.330 0.692 0.308 CB 1.099 14 residues pruned to eliminate duplicates 6 1.385 1.166 0.499 0.299 0.800 0.400 CB 0.554 ? 6 0.817 1.132 0.091 0.296 0.600 0.400 CB 0.619 ? Z: 14 5.285 1.681 0.183 0.409 0.846 0.538 CB 0.958 8 residues pruned to eliminate duplicates Z: 8 4.497 1.628 0.461 0.413 0.714 0.571 N 1.096 Z: 6 2.936 1.459 0.200 0.388 0.800 0.400 O 1.056 Z: 11 4.280 1.418 0.205 0.405 0.900 0.600 CB 0.972 10 residues pruned to eliminate duplicates Z: 11 2.912 1.594 0.427 0.143 0.800 0.300 CB 0.787 Z: 12 3.900 1.400 0.547 0.372 0.818 0.364 CB 0.761 Z: 7 2.589 1.771 0.713 0.837 0.833 0.833 CB 0.313 7 residues pruned to eliminate duplicates Z: 14 6.867 1.531 0.397 0.468 0.769 0.462 O 1.196 9 residues pruned to eliminate duplicates Z: 8 5.288 1.695 0.156 0.587 0.857 0.714 CB 1.095 9 residues pruned to eliminate duplicates Z: 8 2.524 1.324 0.255 0.470 0.857 0.429 CB 0.691 Z: 6 4.803 1.253 1.066 0.409 1.000 0.600 O 0.913 6 1.290 1.192 0.204 0.436 0.800 0.600 CB 0.537 ? Z: 10 7.086 1.533 0.325 0.677 0.889 0.667 CB 1.111 10 residues pruned to eliminate duplicates 6 1.119 1.198 0.144 0.299 1.000 0.600 CB 0.457 ? Z: 9 2.553 1.367 0.848 0.271 0.625 0.500 CB 0.742 Z: 8 4.728 1.395 0.715 0.443 0.714 0.429 CB 1.108 Z: 19 33.254 2.128 0.754 0.905 0.944 0.611 CB 1.582 19 residues pruned to eliminate duplicates Z: 10 7.414 1.758 0.290 0.660 0.778 0.778 CB 1.209 10 residues pruned to eliminate duplicates Z: 12 8.306 1.892 0.583 0.379 0.818 0.545 CB 1.162 12 residues pruned to eliminate duplicates Z: 9 3.382 1.446 0.343 0.438 0.750 0.375 N 0.876 Z: 12 12.298 1.759 0.557 0.770 0.909 0.818 CB 1.172 12 residues pruned to eliminate duplicates Z: 12 17.476 1.765 0.522 0.889 0.909 0.727 CA 1.554 10 residues pruned to eliminate duplicates Z: 11 2.281 1.352 0.774 0.221 0.500 0.500 CB 0.834 7 1.789 1.336 0.487 0.252 0.667 0.500 CB 0.734 ? Z: 6 2.700 1.376 0.069 0.461 1.000 0.600 CB 0.854 Z: 9 13.384 2.014 0.833 0.770 0.875 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 9 3.817 1.563 0.422 0.240 0.625 0.125 CB 1.314 7 1.980 1.409 0.528 0.244 0.667 0.333 CB 0.757 ? 7 1.305 1.546 0.282 0.646 0.833 0.500 CB 0.282 ? Z: 6 2.483 1.343 0.401 0.332 0.800 0.600 CB 0.887 Z: 7 4.205 1.669 0.096 0.822 0.833 0.833 CB 0.852 Z: 16 19.082 1.893 0.458 0.862 0.867 0.733 CB 1.512 16 residues pruned to eliminate duplicates Z: 7 3.313 1.393 0.398 0.321 0.833 0.500 O 1.016 Z: 10 3.985 1.545 0.239 0.394 0.778 0.556 CB 0.998 10 residues pruned to eliminate duplicates Z: 7 2.659 1.381 0.446 0.606 0.833 0.333 N 0.589 Z: 9 5.401 1.564 0.182 0.627 1.000 0.625 CB 0.917 9 residues pruned to eliminate duplicates Z: 7 4.062 1.491 -0.139 0.473 1.000 0.833 CB 1.327 Z: 7 6.184 1.963 0.331 0.378 0.833 0.667 CA 1.321 7 residues pruned to eliminate duplicates Z: 14 10.856 1.794 0.431 0.476 0.923 0.692 CB 1.302 14 residues pruned to eliminate duplicates Z: 6 3.539 1.263 0.611 0.469 0.800 0.400 O 1.004 10 1.921 1.601 0.490 0.234 0.444 0.333 CB 0.823 ? Z: 7 2.736 1.939 0.215 0.878 1.000 0.833 CB 0.344 6 1.977 1.158 0.125 0.509 0.800 0.400 O 0.841 ? Using tripeptides from previous cycle as seeds Z: 10 10.274 1.832 0.352 0.667 0.889 0.667 CB 1.333 17 residues pruned to eliminate duplicates Z: 6 2.126 1.325 0.245 0.300 0.800 0.800 CA 0.901 Z: 6 3.735 1.392 0.712 0.259 1.000 0.800 CA 0.923 12 residues pruned to eliminate duplicates Z: 11 8.245 1.760 0.372 0.565 0.800 0.600 CB 1.268 11 residues pruned to eliminate duplicates Z: 8 9.454 1.879 0.265 0.632 1.000 0.714 CB 1.328 8 residues pruned to eliminate duplicates Z: 9 5.421 1.749 0.291 0.524 0.625 0.125 CB 1.327 Z: 10 7.785 1.445 0.434 0.592 1.000 0.333 CB 1.147 15 residues pruned to eliminate duplicates Z: 11 11.033 1.886 0.392 0.702 0.800 0.500 CB 1.383 11 residues pruned to eliminate duplicates Z: 12 12.496 1.832 0.644 0.718 0.727 0.545 CB 1.412 12 residues pruned to eliminate duplicates Z: 9 11.628 2.081 0.251 0.698 1.000 0.500 CB 1.319 10 residues pruned to eliminate duplicates Z: 9 17.757 2.008 0.657 0.871 1.000 1.000 CB 1.376 9 residues pruned to eliminate duplicates Z: 8 11.875 2.042 0.388 0.738 0.857 0.571 CB 1.493 9 residues pruned to eliminate duplicates Z: 11 18.236 1.979 0.764 0.805 0.900 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 11 14.184 1.792 0.530 0.830 0.900 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 9 12.718 1.724 0.827 0.689 0.875 0.625 CB 1.372 9 residues pruned to eliminate duplicates Z: 13 14.259 1.819 0.745 0.649 0.833 0.500 CB 1.354 13 residues pruned to eliminate duplicates Z: 10 19.162 1.987 0.759 0.833 0.889 0.778 CB 1.542 10 residues pruned to eliminate duplicates Z: 6 3.484 1.417 0.807 0.316 0.600 0.600 N 1.242 Z: 7 4.260 1.463 0.369 0.334 1.000 0.667 C 1.041 7 residues pruned to eliminate duplicates Z: 12 5.310 1.623 0.356 0.299 0.727 0.545 N 1.252 10 residues pruned to eliminate duplicates Z: 16 13.052 1.640 0.309 0.753 1.000 0.533 CB 1.253 17 residues pruned to eliminate duplicates Z: 12 17.056 1.798 0.382 0.892 1.000 0.727 CB 1.487 12 residues pruned to eliminate duplicates Z: 12 14.706 1.754 0.187 0.896 1.000 0.909 N 1.525 12 residues pruned to eliminate duplicates Z: 15 8.604 1.761 0.269 0.520 0.786 0.429 CB 1.284 15 residues pruned to eliminate duplicates Z: 14 12.597 1.785 0.382 0.633 0.846 0.615 CB 1.477 14 residues pruned to eliminate duplicates Z: 11 18.560 1.887 0.502 0.900 1.000 0.600 CB 1.480 12 residues pruned to eliminate duplicates Z: 11 15.127 1.750 0.495 0.859 0.900 0.500 C 1.495 11 residues pruned to eliminate duplicates Z: 15 15.364 1.792 0.372 0.777 1.000 0.500 CB 1.307 15 residues pruned to eliminate duplicates Z: 14 8.241 1.678 0.389 0.558 0.692 0.462 CB 1.339 14 residues pruned to eliminate duplicates Z: 20 15.768 1.734 0.482 0.693 0.895 0.474 CB 1.318 18 residues pruned to eliminate duplicates Z: 11 14.842 1.626 0.654 0.888 1.000 0.600 CB 1.258 11 residues pruned to eliminate duplicates Z: 9 14.853 2.137 0.300 0.707 0.875 0.750 N 1.791 10 residues pruned to eliminate duplicates Z: 11 12.075 1.801 0.314 0.764 0.900 0.500 CB 1.419 11 residues pruned to eliminate duplicates Z: 18 6.316 1.632 0.258 0.286 0.824 0.588 N 1.152 18 residues pruned to eliminate duplicates Z: 10 13.019 1.928 0.349 0.685 1.000 0.444 CB 1.408 10 residues pruned to eliminate duplicates Z: 12 9.207 1.778 0.360 0.594 0.818 0.545 CB 1.283 12 residues pruned to eliminate duplicates Z: 9 19.266 2.133 0.380 0.789 1.000 0.750 N 1.795 9 residues pruned to eliminate duplicates Z: 10 14.996 1.913 0.337 0.799 1.000 0.667 CB 1.504 10 residues pruned to eliminate duplicates Z: 12 7.347 1.809 0.316 0.321 1.000 0.455 CB 1.134 10 residues pruned to eliminate duplicates Z: 8 2.101 1.093 0.373 0.462 0.714 0.429 O 0.770 8 residues pruned to eliminate duplicates Z: 12 6.161 1.881 0.224 0.311 0.909 0.636 CB 1.095 12 residues pruned to eliminate duplicates Z: 11 8.027 1.895 0.565 0.397 0.900 0.700 CB 1.061 7 residues pruned to eliminate duplicates Z: 9 4.516 1.548 0.435 0.298 0.875 0.500 CB 1.029 9 residues pruned to eliminate duplicates Z: 14 27.415 2.159 0.648 0.838 1.000 0.692 CB 1.597 14 residues pruned to eliminate duplicates Z: 7 12.422 2.110 0.449 0.818 0.833 0.333 N 1.510 7 residues pruned to eliminate duplicates Z: 16 10.390 1.894 0.201 0.432 0.867 0.467 CB 1.461 29 residues pruned to eliminate duplicates Z: 7 15.785 2.283 0.524 0.855 0.667 0.333 CB 2.050 7 residues pruned to eliminate duplicates Z: 22 23.806 2.028 0.684 0.611 0.857 0.667 CB 1.597 22 residues pruned to eliminate duplicates Z: 18 29.087 2.086 0.869 0.714 0.941 0.647 CB 1.584 18 residues pruned to eliminate duplicates Z: 18 29.024 2.091 0.953 0.711 0.941 0.588 CB 1.512 18 residues pruned to eliminate duplicates Z: 24 28.569 2.017 0.857 0.738 0.913 0.478 CB 1.407 24 residues pruned to eliminate duplicates Z: 19 29.125 2.129 0.901 0.879 0.833 0.444 CB 1.475 19 residues pruned to eliminate duplicates Z: 29 25.708 1.876 0.936 0.640 0.893 0.429 CB 1.314 29 residues pruned to eliminate duplicates Z: 21 34.391 2.097 0.863 0.826 1.000 0.450 CB 1.485 21 residues pruned to eliminate duplicates Z: 15 19.890 1.861 1.152 0.762 0.857 0.429 CB 1.227 15 residues pruned to eliminate duplicates Z: 21 33.870 2.089 0.928 0.821 0.950 0.600 CB 1.498 21 residues pruned to eliminate duplicates Z: 21 32.328 2.062 1.018 0.796 0.900 0.450 CB 1.490 21 residues pruned to eliminate duplicates Z: 20 39.332 2.142 0.965 0.869 1.000 0.474 CB 1.566 26 residues pruned to eliminate duplicates Z: 7 4.970 1.523 0.606 0.673 1.000 0.667 CB 0.707 7 residues pruned to eliminate duplicates Z: 23 30.476 1.995 0.982 0.783 0.909 0.545 CB 1.408 23 residues pruned to eliminate duplicates Z: 17 9.777 1.696 0.484 0.362 0.938 0.500 CA 1.202 Z: 6 2.925 1.371 0.790 0.299 1.000 0.200 CA 0.667 6 residues pruned to eliminate duplicates Z: 18 10.866 1.739 0.555 0.358 0.882 0.412 CA 1.287 17 residues pruned to eliminate duplicates Z: 8 7.178 1.692 0.078 0.573 1.000 0.714 N 1.386 Z: 22 10.821 1.762 0.268 0.344 0.952 0.476 N 1.315 25 residues pruned to eliminate duplicates Z: 27 8.999 1.733 0.380 0.273 0.769 0.500 N 1.242 50 residues pruned to eliminate duplicates Z: 6 5.828 1.615 0.450 0.535 1.000 0.800 CB 1.076 Z: 8 4.113 1.550 0.209 0.454 0.714 0.429 CB 1.217 4 residues pruned to eliminate duplicates Z: 12 9.613 1.657 0.610 0.700 0.727 0.545 CB 1.245 7 residues pruned to eliminate duplicates Z: 11 11.327 1.687 0.535 0.750 1.000 0.400 CB 1.107 12 residues pruned to eliminate duplicates Z: 10 7.600 1.556 0.457 0.854 0.778 0.556 CB 1.061 10 residues pruned to eliminate duplicates Z: 9 11.285 1.831 0.599 0.583 1.000 0.250 N 1.259 9 residues pruned to eliminate duplicates Z: 7 7.176 1.820 0.532 0.748 0.667 0.333 N 1.263 7 residues pruned to eliminate duplicates Z: 12 9.489 1.715 0.529 0.633 0.818 0.364 CB 1.177 12 residues pruned to eliminate duplicates Z: 7 4.595 1.756 0.248 0.589 0.833 0.500 CB 0.943 7 residues pruned to eliminate duplicates Z: 11 7.444 1.684 0.359 0.567 0.800 0.400 N 1.204 11 residues pruned to eliminate duplicates Z: 17 25.550 2.109 0.802 0.793 0.938 0.562 CB 1.387 17 residues pruned to eliminate duplicates Z: 17 22.751 2.094 0.727 0.756 0.938 0.438 CB 1.336 17 residues pruned to eliminate duplicates Z: 17 24.796 2.051 0.703 0.726 0.938 0.562 CB 1.545 17 residues pruned to eliminate duplicates Z: 16 26.547 2.098 0.675 0.822 0.933 0.667 CB 1.581 16 residues pruned to eliminate duplicates Z: 17 27.466 2.010 1.043 0.735 0.875 0.625 CB 1.547 17 residues pruned to eliminate duplicates Z: 17 24.468 2.036 0.905 0.735 0.875 0.438 N 1.459 17 residues pruned to eliminate duplicates Z: 15 26.188 2.104 0.976 0.777 0.857 0.500 CB 1.537 15 residues pruned to eliminate duplicates Z: 16 25.504 2.057 0.865 0.823 0.867 0.600 CA 1.497 16 residues pruned to eliminate duplicates Z: 16 26.845 2.053 0.882 0.784 0.933 0.667 N 1.498 16 residues pruned to eliminate duplicates Z: 15 28.403 2.050 1.107 0.794 0.929 0.500 CB 1.463 15 residues pruned to eliminate duplicates Z: 16 24.221 2.027 0.999 0.724 0.867 0.467 CB 1.455 16 residues pruned to eliminate duplicates Z: 16 29.044 2.083 0.956 0.789 0.933 0.467 CB 1.530 16 residues pruned to eliminate duplicates Z: 16 28.652 2.100 0.824 0.792 0.933 0.600 CA 1.602 16 residues pruned to eliminate duplicates Z: 16 26.490 2.081 0.806 0.822 0.933 0.600 CA 1.475 16 residues pruned to eliminate duplicates Z: 15 19.860 2.051 0.616 0.752 0.857 0.500 CB 1.493 15 residues pruned to eliminate duplicates Z: 8 10.455 1.924 0.257 0.706 0.857 0.143 CB 1.581 8 residues pruned to eliminate duplicates Z: 11 11.686 1.706 0.522 0.786 0.900 0.500 N 1.229 11 residues pruned to eliminate duplicates Z: 9 11.227 1.989 0.216 0.708 0.875 0.375 CB 1.553 9 residues pruned to eliminate duplicates Z: 10 10.327 1.812 0.535 0.612 0.778 0.222 CA 1.431 10 residues pruned to eliminate duplicates Z: 15 13.525 1.834 0.452 0.623 0.857 0.500 CB 1.410 15 residues pruned to eliminate duplicates Z: 14 26.783 1.996 0.765 0.868 1.000 0.615 N 1.541 14 residues pruned to eliminate duplicates Z: 16 20.680 1.918 0.767 0.715 0.933 0.800 CA 1.390 16 residues pruned to eliminate duplicates Z: 17 27.747 2.020 0.828 0.817 0.938 0.562 CA 1.521 17 residues pruned to eliminate duplicates Z: 17 26.044 1.962 0.834 0.863 0.938 0.625 CA 1.417 19 residues pruned to eliminate duplicates Z: 19 33.720 1.962 0.989 0.920 1.000 0.611 CA 1.434 18 residues pruned to eliminate duplicates Z: 19 25.071 1.938 0.816 0.845 0.889 0.444 CA 1.405 19 residues pruned to eliminate duplicates Z: 17 32.462 1.985 0.942 0.906 1.000 0.500 N 1.497 17 residues pruned to eliminate duplicates Z: 17 15.180 1.758 0.901 0.554 0.812 0.562 CA 1.326 17 residues pruned to eliminate duplicates Z: 18 34.568 2.039 0.850 0.914 1.000 0.588 CA 1.573 17 residues pruned to eliminate duplicates Z: 17 25.589 1.982 0.799 0.895 0.875 0.375 CA 1.470 17 residues pruned to eliminate duplicates Z: 16 13.980 1.753 0.941 0.586 0.867 0.467 CA 1.128 16 residues pruned to eliminate duplicates Z: 16 27.288 2.032 0.921 0.869 0.933 0.533 CA 1.413 16 residues pruned to eliminate duplicates Z: 21 24.268 1.847 0.817 0.809 0.900 0.500 CA 1.373 21 residues pruned to eliminate duplicates Z: 8 9.431 1.998 0.566 0.773 0.857 0.000 CB 1.044 8 residues pruned to eliminate duplicates Z: 9 11.746 1.870 0.662 0.859 0.875 0.500 CB 1.124 9 residues pruned to eliminate duplicates Z: 9 10.111 1.941 0.740 0.724 0.750 0.125 CB 1.153 9 residues pruned to eliminate duplicates Z: 13 7.567 1.805 0.542 0.596 0.833 0.417 CB 0.859 13 residues pruned to eliminate duplicates Z: 9 14.990 1.936 0.722 0.797 1.000 0.625 CB 1.225 9 residues pruned to eliminate duplicates Z: 9 15.807 1.956 0.949 0.809 0.875 0.500 CB 1.280 9 residues pruned to eliminate duplicates Z: 10 12.203 1.819 0.879 0.749 1.000 0.444 CB 0.953 10 residues pruned to eliminate duplicates Z: 10 11.883 1.995 0.373 0.724 1.000 0.111 CB 1.181 10 residues pruned to eliminate duplicates Z: 9 14.982 2.092 0.675 0.810 1.000 0.500 CB 1.155 9 residues pruned to eliminate duplicates Z: 11 9.884 1.926 0.519 0.671 0.800 0.300 CB 1.140 10 residues pruned to eliminate duplicates Z: 12 12.263 1.850 0.649 0.633 0.818 0.455 CB 1.307 12 residues pruned to eliminate duplicates Z: 9 13.787 2.108 0.660 0.780 0.875 0.500 CB 1.244 9 residues pruned to eliminate duplicates Z: 17 16.442 1.997 0.553 0.542 0.875 0.312 CB 1.454 11 residues pruned to eliminate duplicates Z: 9 17.378 2.131 0.724 0.828 1.000 0.625 CB 1.259 10 residues pruned to eliminate duplicates Z: 10 14.346 2.034 0.783 0.814 0.889 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 18 17.528 2.033 0.635 0.554 0.882 0.353 CB 1.374 16 residues pruned to eliminate duplicates Z: 12 15.339 2.047 0.518 0.649 0.818 0.273 N 1.584 12 residues pruned to eliminate duplicates Z: 18 7.718 1.759 0.329 0.311 0.706 0.412 CB 1.400 18 residues pruned to eliminate duplicates Z: 18 12.146 2.017 0.244 0.528 0.824 0.471 CB 1.388 18 residues pruned to eliminate duplicates Z: 23 13.178 1.908 0.346 0.475 0.864 0.409 CB 1.299 23 residues pruned to eliminate duplicates Z: 20 16.595 1.972 0.437 0.506 0.947 0.421 CB 1.410 18 residues pruned to eliminate duplicates Z: 7 5.564 1.821 0.522 0.502 0.667 0.000 CB 1.227 8 residues pruned to eliminate duplicates Z: 12 11.522 1.795 0.307 0.780 0.818 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 12 10.082 1.909 0.498 0.587 0.818 0.727 CA 1.194 12 residues pruned to eliminate duplicates Z: 14 22.249 2.110 0.276 0.913 1.000 0.923 CB 1.622 14 residues pruned to eliminate duplicates Z: 16 14.865 1.921 0.220 0.741 0.867 0.600 CB 1.523 16 residues pruned to eliminate duplicates Z: 17 19.523 1.953 0.508 0.722 0.875 0.750 CB 1.550 17 residues pruned to eliminate duplicates Z: 22 24.195 1.997 0.403 0.848 0.952 0.762 CB 1.468 22 residues pruned to eliminate duplicates Z: 15 22.726 2.018 0.650 0.854 0.929 0.357 CB 1.451 15 residues pruned to eliminate duplicates Z: 18 27.993 2.080 0.715 0.829 0.882 0.588 CB 1.624 18 residues pruned to eliminate duplicates Z: 19 29.469 2.099 0.488 0.881 1.000 0.611 CB 1.611 19 residues pruned to eliminate duplicates Z: 16 15.447 1.929 0.429 0.722 0.800 0.533 CB 1.480 16 residues pruned to eliminate duplicates Z: 16 16.758 1.981 0.434 0.718 0.933 0.600 CB 1.339 16 residues pruned to eliminate duplicates Z: 23 26.963 1.937 0.632 0.861 0.955 0.727 CB 1.399 23 residues pruned to eliminate duplicates Z: 19 34.912 2.112 0.724 0.929 1.000 0.667 CB 1.582 19 residues pruned to eliminate duplicates Z: 21 29.297 1.933 0.597 0.884 1.000 0.600 CB 1.533 21 residues pruned to eliminate duplicates Z: 20 34.275 2.086 0.798 0.897 0.947 0.684 CB 1.584 20 residues pruned to eliminate duplicates Z: 19 28.184 2.093 0.452 0.908 1.000 0.833 CB 1.553 19 residues pruned to eliminate duplicates Z: 20 29.025 2.019 0.593 0.931 1.000 0.737 CB 1.446 20 residues pruned to eliminate duplicates Z: 11 7.101 2.015 0.190 0.345 0.800 0.400 N 1.385 13 residues pruned to eliminate duplicates Z: 6 8.556 2.200 0.507 0.517 0.800 0.600 N 1.419 6 residues pruned to eliminate duplicates Z: 9 6.124 1.842 0.082 0.435 0.875 0.500 CB 1.327 9 residues pruned to eliminate duplicates Z: 10 9.693 2.113 0.450 0.397 0.778 0.444 CB 1.511 10 residues pruned to eliminate duplicates Z: 14 12.156 1.967 0.377 0.661 0.923 0.615 CB 1.162 14 residues pruned to eliminate duplicates Z: 15 11.921 1.978 0.231 0.535 0.929 0.500 CB 1.361 27 residues pruned to eliminate duplicates Z: 12 10.775 1.874 0.211 0.754 1.000 0.818 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 7.701 1.867 0.372 0.852 1.000 0.500 CB 0.908 7 residues pruned to eliminate duplicates Z: 8 5.790 1.935 -0.061 0.717 0.857 0.714 CB 1.155 8 residues pruned to eliminate duplicates Z: 9 8.583 1.786 0.803 0.588 0.750 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 12 13.188 1.999 0.576 0.799 0.909 0.727 CB 1.069 12 residues pruned to eliminate duplicates Z: 11 10.630 1.988 0.427 0.749 0.900 0.900 CB 1.054 11 residues pruned to eliminate duplicates Z: 19 12.042 1.967 0.355 0.545 0.889 0.667 CB 1.147 19 residues pruned to eliminate duplicates Z: 18 11.778 1.944 0.559 0.630 0.882 0.647 CB 0.945 18 residues pruned to eliminate duplicates Z: 7 12.254 1.851 0.940 0.782 0.833 0.833 CA 1.303 7 residues pruned to eliminate duplicates Z: 14 9.526 1.911 0.501 0.402 0.846 0.462 CB 1.206 15 residues pruned to eliminate duplicates Z: 6 3.001 1.387 0.154 0.430 1.000 0.600 CB 0.902 6 residues pruned to eliminate duplicates Z: 14 11.386 1.932 0.517 0.427 0.923 0.538 CB 1.260 14 residues pruned to eliminate duplicates Z: 6 7.243 1.774 0.666 0.349 1.000 0.600 O 1.291 6 residues pruned to eliminate duplicates Z: 10 10.370 2.077 0.675 0.465 0.778 0.667 CB 1.323 10 residues pruned to eliminate duplicates Z: 10 15.201 2.053 0.663 0.557 0.889 0.556 CA 1.579 10 residues pruned to eliminate duplicates Z: 15 12.220 1.915 0.410 0.395 1.000 0.429 CB 1.351 15 residues pruned to eliminate duplicates Z: 16 11.631 1.819 0.540 0.385 0.933 0.467 CB 1.298 14 residues pruned to eliminate duplicates 258 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 13 D: 11 E: 10 F: 11 G: 19 H: 9 I: 12 J: 20 K: 10 L: 11 M: 16 N: 20 O: 9 P: 19 Q: 20 R: 18 S: 16 CC for partial structure against native data = 22.06 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.450, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.564, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.561, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.560, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3268 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 620 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 31.381 1.998 0.640 0.917 1.000 0.842 CA 1.550 B: 20 28.064 1.987 0.470 0.926 1.000 0.842 CB 1.546 20 residues pruned to eliminate duplicates C: 19 26.634 2.033 0.340 0.902 1.000 0.889 CB 1.644 19 residues pruned to eliminate duplicates D: 7 5.243 1.848 0.441 0.510 1.000 0.333 CB 0.796 E: 9 12.322 1.898 0.137 0.858 1.000 0.875 CB 1.487 F: 8 11.682 1.936 0.389 0.815 1.000 0.714 CA 1.249 G: 10 8.818 1.876 0.068 0.831 1.000 0.889 CB 1.102 10 residues pruned to eliminate duplicates H: 14 20.038 2.097 0.497 0.790 0.923 0.538 CA 1.487 I: 11 13.549 1.803 0.266 0.829 1.000 0.800 CA 1.412 8 residues pruned to eliminate duplicates J: 18 23.574 2.079 0.263 0.866 1.000 0.647 CA 1.594 11 residues pruned to eliminate duplicates K: 20 25.846 2.031 0.576 0.875 0.895 0.684 CB 1.506 19 residues pruned to eliminate duplicates L: 17 22.734 2.040 0.471 0.870 1.000 0.625 CB 1.383 14 residues pruned to eliminate duplicates M: 8 8.207 2.094 0.401 0.881 1.000 0.857 CB 0.766 N: 16 22.304 2.028 0.529 0.839 0.933 0.600 CB 1.486 16 residues pruned to eliminate duplicates O: 18 27.650 1.973 0.735 0.898 0.941 0.647 CA 1.489 P: 12 6.630 1.804 0.283 0.306 1.000 0.545 CB 1.072 Q: 12 10.022 1.927 0.616 0.441 0.818 0.545 CB 1.260 R: 17 28.133 2.154 0.356 0.940 1.000 0.750 CB 1.673 17 residues pruned to eliminate duplicates S: 20 27.826 1.957 0.475 0.893 1.000 0.789 CA 1.587 20 residues pruned to eliminate duplicates T: 6 10.779 1.773 0.664 0.776 1.000 0.600 N 1.281 6 residues pruned to eliminate duplicates U: 9 7.062 1.764 0.486 0.831 1.000 0.625 CB 0.715 7 residues pruned to eliminate duplicates V: 11 13.857 1.886 0.355 0.841 0.800 0.800 CA 1.598 W: 11 18.593 1.911 0.624 0.900 0.900 0.800 CA 1.503 11 residues pruned to eliminate duplicates X: 15 12.076 1.594 0.135 0.852 1.000 0.786 CA 1.319 12 residues pruned to eliminate duplicates Y: 19 20.667 1.978 0.228 0.891 1.000 0.833 CB 1.442 19 residues pruned to eliminate duplicates Z: 16 34.320 2.178 0.951 0.922 0.933 0.667 CB 1.571 19 residues pruned to eliminate duplicates Z: 19 28.157 1.954 0.711 0.901 0.944 0.833 CA 1.500 18 residues pruned to eliminate duplicates Z: 20 31.534 2.060 0.542 0.886 1.000 0.842 CB 1.643 17 residues pruned to eliminate duplicates Z: 11 17.025 1.898 0.234 0.896 1.000 0.900 CB 1.647 14 residues pruned to eliminate duplicates Z: 17 15.975 1.943 0.755 0.837 0.688 0.438 CB 1.274 17 residues pruned to eliminate duplicates Z: 9 8.966 1.888 0.397 0.598 0.750 0.750 CB 1.459 Z: 18 28.197 2.098 0.535 0.884 1.000 0.765 CB 1.534 18 residues pruned to eliminate duplicates Z: 6 3.728 1.999 0.058 0.432 1.000 0.800 CB 0.846 Z: 11 18.913 1.811 0.756 0.846 1.000 0.800 CB 1.397 Z: 11 18.700 1.922 0.772 0.872 1.000 0.900 CB 1.265 11 residues pruned to eliminate duplicates Z: 11 14.473 1.797 0.363 0.860 0.900 0.600 CB 1.526 11 residues pruned to eliminate duplicates Z: 10 12.255 2.006 0.093 0.852 1.000 0.889 CB 1.379 9 residues pruned to eliminate duplicates Z: 12 4.664 1.571 0.545 0.249 0.727 0.364 CB 1.064 Z: 6 6.912 1.843 0.653 0.806 1.000 0.800 CB 0.777 5 residues pruned to eliminate duplicates Z: 6 5.890 1.844 0.273 0.467 1.000 0.800 CB 1.160 4 residues pruned to eliminate duplicates Z: 6 11.228 1.931 0.567 0.577 1.000 0.600 CB 1.541 6 residues pruned to eliminate duplicates Z: 13 8.536 1.840 0.456 0.389 1.000 0.333 CB 1.035 12 residues pruned to eliminate duplicates Z: 7 7.846 1.689 0.921 0.772 0.833 0.500 CA 0.931 7 residues pruned to eliminate duplicates Z: 9 11.266 1.985 0.404 0.920 1.000 1.000 CB 1.007 Z: 8 12.518 1.897 0.271 0.887 1.000 0.857 CA 1.415 8 residues pruned to eliminate duplicates Z: 11 13.072 1.944 0.400 0.862 0.900 0.700 CB 1.239 11 residues pruned to eliminate duplicates Z: 17 25.733 1.977 0.689 0.877 0.938 0.625 CB 1.493 17 residues pruned to eliminate duplicates Z: 18 26.656 1.949 0.684 0.906 0.941 0.647 N 1.488 18 residues pruned to eliminate duplicates Z: 9 9.748 1.806 0.436 0.400 1.000 0.625 CB 1.477 Z: 7 10.268 1.991 0.391 0.548 1.000 1.000 CB 1.445 7 residues pruned to eliminate duplicates Z: 8 10.565 1.968 0.374 0.493 1.000 0.857 CB 1.488 9 residues pruned to eliminate duplicates Z: 6 2.828 2.020 -0.154 0.422 1.000 0.800 CB 0.803 6 residues pruned to eliminate duplicates Z: 11 15.894 1.945 0.751 0.788 0.900 0.800 CB 1.273 10 residues pruned to eliminate duplicates Z: 7 4.492 1.954 0.063 0.520 0.667 0.333 CB 1.299 Z: 13 13.915 1.879 0.605 0.742 1.000 0.833 CB 1.072 12 residues pruned to eliminate duplicates Z: 7 7.210 1.879 0.399 0.421 1.000 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 8 5.277 1.716 0.322 0.403 1.000 0.429 O 0.974 8 residues pruned to eliminate duplicates Z: 6 5.116 1.595 0.643 0.496 1.000 0.800 CB 0.877 Z: 7 4.432 1.581 0.629 0.752 0.833 0.500 CB 0.673 Z: 13 16.782 1.858 0.567 0.901 1.000 0.833 CA 1.188 13 residues pruned to eliminate duplicates Z: 14 12.313 1.915 0.610 0.366 0.923 0.538 CB 1.386 12 residues pruned to eliminate duplicates Z: 11 12.163 1.995 0.228 0.851 1.000 0.700 CB 1.161 11 residues pruned to eliminate duplicates Z: 14 20.715 1.954 0.633 0.911 1.000 0.923 CB 1.276 14 residues pruned to eliminate duplicates Z: 8 15.635 1.825 1.061 0.833 1.000 0.286 CB 1.178 8 residues pruned to eliminate duplicates Z: 11 18.040 1.942 0.448 0.863 0.900 0.700 CA 1.654 11 residues pruned to eliminate duplicates Z: 12 15.786 1.726 0.316 0.902 1.000 0.909 CA 1.495 10 residues pruned to eliminate duplicates Z: 18 27.307 2.033 0.860 0.915 0.882 0.588 CB 1.403 18 residues pruned to eliminate duplicates Z: 19 24.684 1.930 0.708 0.904 0.889 0.611 CA 1.413 19 residues pruned to eliminate duplicates Z: 18 21.959 1.887 0.601 0.886 0.882 0.529 CB 1.441 18 residues pruned to eliminate duplicates Z: 6 5.006 1.934 0.384 0.540 0.600 0.600 CB 1.341 7 residues pruned to eliminate duplicates Z: 16 25.252 1.894 0.756 0.876 0.933 0.667 N 1.526 16 residues pruned to eliminate duplicates Z: 17 21.811 1.922 0.559 0.817 1.000 0.688 CA 1.383 17 residues pruned to eliminate duplicates Z: 11 8.174 1.874 0.327 0.716 0.900 0.300 CB 0.950 10 residues pruned to eliminate duplicates Z: 7 6.600 1.827 0.658 0.598 0.833 0.667 CB 0.972 7 residues pruned to eliminate duplicates Z: 7 3.002 1.541 0.294 0.449 0.833 0.833 CB 0.777 6 residues pruned to eliminate duplicates Z: 10 16.185 1.919 0.387 0.860 0.889 0.778 C 1.676 10 residues pruned to eliminate duplicates Z: 19 28.938 2.083 0.952 0.888 0.889 0.667 CB 1.359 19 residues pruned to eliminate duplicates Z: 10 3.442 1.626 0.404 0.177 0.667 0.444 CB 1.114 Z: 6 2.447 1.450 0.090 0.357 0.800 0.800 N 1.009 Z: 14 17.250 1.624 0.550 0.892 1.000 0.692 CB 1.366 13 residues pruned to eliminate duplicates Z: 10 13.008 1.894 0.531 0.835 0.889 0.667 CB 1.260 10 residues pruned to eliminate duplicates Z: 6 8.170 1.804 0.341 0.586 1.000 0.800 CA 1.391 6 residues pruned to eliminate duplicates Z: 6 2.319 1.706 -0.063 0.409 1.000 0.400 O 0.714 Z: 11 8.312 1.654 0.071 0.752 1.000 0.800 CB 1.185 Z: 19 31.582 2.074 0.842 0.900 0.944 0.333 CB 1.474 19 residues pruned to eliminate duplicates Z: 19 20.719 1.935 0.443 0.868 0.944 0.722 CB 1.354 19 residues pruned to eliminate duplicates Z: 6 4.150 1.389 0.009 0.707 1.000 0.600 CB 1.097 Z: 18 26.241 1.953 0.620 0.891 0.941 0.824 CA 1.537 18 residues pruned to eliminate duplicates Z: 8 14.229 1.858 1.172 0.811 0.857 0.429 CB 1.186 8 residues pruned to eliminate duplicates Z: 16 6.887 1.547 0.340 0.505 0.800 0.467 CB 1.067 16 residues pruned to eliminate duplicates Z: 16 19.788 1.943 0.471 0.850 0.933 0.600 CB 1.419 16 residues pruned to eliminate duplicates Z: 18 23.560 1.964 0.607 0.881 0.882 0.647 CA 1.486 18 residues pruned to eliminate duplicates Z: 8 3.564 1.714 -0.099 0.349 0.714 0.429 CB 1.438 8 residues pruned to eliminate duplicates Z: 17 26.297 1.937 0.878 0.901 0.938 0.375 N 1.376 17 residues pruned to eliminate duplicates Z: 14 5.370 1.417 0.370 0.374 0.846 0.385 CB 1.037 5 residues pruned to eliminate duplicates Z: 10 18.055 1.882 0.665 0.823 1.000 0.778 CB 1.452 10 residues pruned to eliminate duplicates Z: 17 20.664 1.900 0.693 0.895 0.812 0.562 CB 1.417 17 residues pruned to eliminate duplicates Z: 11 7.405 1.728 0.058 0.691 0.900 0.800 CB 1.195 11 residues pruned to eliminate duplicates Z: 6 5.484 1.818 0.254 0.574 0.800 0.800 CB 1.253 Z: 7 2.362 1.287 0.006 0.432 1.000 0.667 CB 0.798 Z: 10 8.291 1.929 0.586 0.789 0.889 0.667 CB 0.789 11 residues pruned to eliminate duplicates Z: 14 14.260 2.001 0.023 0.843 0.923 0.615 CB 1.559 14 residues pruned to eliminate duplicates Z: 19 33.756 2.112 0.768 0.909 0.944 0.722 CB 1.601 20 residues pruned to eliminate duplicates Z: 7 6.481 1.685 0.606 0.845 1.000 0.500 CB 0.727 7 residues pruned to eliminate duplicates Z: 14 18.038 1.961 0.418 0.901 1.000 0.846 CB 1.284 14 residues pruned to eliminate duplicates Z: 10 18.235 1.961 0.713 0.744 1.000 0.556 CA 1.455 9 residues pruned to eliminate duplicates Z: 11 4.651 1.716 0.188 0.305 0.700 0.300 CB 1.279 Z: 8 9.787 1.773 0.573 0.853 1.000 0.714 CB 0.980 Z: 8 7.946 1.670 0.523 0.754 1.000 0.571 CB 0.941 Z: 11 15.277 1.842 0.328 0.890 1.000 0.700 CB 1.421 11 residues pruned to eliminate duplicates Z: 10 12.985 1.952 0.169 0.876 1.000 0.889 CB 1.378 10 residues pruned to eliminate duplicates Z: 18 23.194 1.854 0.650 0.864 1.000 0.588 CB 1.347 18 residues pruned to eliminate duplicates Z: 7 2.246 1.523 0.430 0.407 0.667 0.500 CB 0.696 8 1.843 1.791 -0.146 0.433 0.714 0.429 CB 0.683 ? Z: 9 7.739 1.926 -0.129 0.839 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 14 24.530 1.994 1.063 0.932 0.923 0.538 CB 1.252 14 residues pruned to eliminate duplicates Z: 16 24.557 2.044 0.595 0.882 0.933 0.800 N 1.508 16 residues pruned to eliminate duplicates Z: 19 32.834 2.043 0.808 0.906 1.000 0.556 CB 1.490 19 residues pruned to eliminate duplicates Z: 10 8.315 1.890 0.266 0.754 0.778 0.444 CB 1.188 10 residues pruned to eliminate duplicates Z: 11 13.708 1.874 0.245 0.873 1.000 0.700 CB 1.354 11 residues pruned to eliminate duplicates Z: 18 25.510 1.959 0.684 0.876 1.000 0.706 CA 1.362 18 residues pruned to eliminate duplicates Z: 15 28.292 2.137 0.718 0.907 0.929 0.857 CB 1.577 15 residues pruned to eliminate duplicates Z: 9 8.481 2.046 0.248 0.821 0.875 0.500 CB 1.015 9 residues pruned to eliminate duplicates Z: 9 9.961 1.818 0.304 0.845 1.000 0.875 CB 1.105 8 residues pruned to eliminate duplicates Z: 7 4.746 1.721 -0.378 0.864 1.000 1.000 CB 1.326 Z: 7 3.449 1.613 0.268 0.406 0.833 0.500 CB 0.912 Z: 12 12.693 1.845 0.478 0.806 0.909 0.636 CA 1.183 12 residues pruned to eliminate duplicates Z: 11 16.160 1.952 0.797 0.825 1.000 0.900 CA 1.099 10 residues pruned to eliminate duplicates Z: 7 7.296 1.716 0.630 0.785 0.833 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 9 10.218 1.866 0.169 0.761 1.000 0.875 CA 1.313 9 residues pruned to eliminate duplicates Z: 9 3.485 1.273 0.700 0.270 0.750 0.375 CA 0.987 Z: 9 12.298 2.001 0.201 0.786 1.000 0.500 CB 1.407 9 residues pruned to eliminate duplicates Z: 12 4.885 1.460 0.448 0.364 0.909 0.636 CB 0.887 Z: 9 5.202 1.391 0.300 0.550 1.000 0.625 CB 0.969 9 residues pruned to eliminate duplicates Z: 12 18.406 2.034 1.006 0.775 0.818 0.636 N 1.305 12 residues pruned to eliminate duplicates Z: 10 11.101 1.928 0.281 0.798 1.000 0.667 CB 1.155 10 residues pruned to eliminate duplicates Z: 18 7.188 1.507 0.332 0.454 0.824 0.471 CB 1.105 Z: 19 27.546 1.962 0.640 0.897 1.000 0.722 CB 1.444 19 residues pruned to eliminate duplicates Z: 7 8.698 1.846 0.422 0.806 0.833 0.500 CB 1.242 7 residues pruned to eliminate duplicates Z: 8 2.014 1.280 0.227 0.214 0.714 0.429 CA 0.952 Z: 19 25.229 1.985 0.466 0.880 0.944 0.722 CB 1.569 19 residues pruned to eliminate duplicates 6 1.861 1.594 -0.297 0.483 0.800 0.800 CB 0.945 ? Z: 15 7.928 1.607 0.438 0.525 0.857 0.571 CB 1.044 15 residues pruned to eliminate duplicates Z: 10 14.569 1.846 0.355 0.869 1.000 1.000 CB 1.418 12 residues pruned to eliminate duplicates Z: 10 14.520 1.886 0.434 0.872 1.000 0.889 CB 1.304 10 residues pruned to eliminate duplicates Z: 7 4.777 1.476 0.553 0.405 0.833 0.500 O 1.129 Z: 16 22.838 2.098 0.327 0.867 0.933 0.733 CB 1.661 16 residues pruned to eliminate duplicates Z: 20 31.592 2.007 0.778 0.834 1.000 0.579 CB 1.523 20 residues pruned to eliminate duplicates Z: 15 19.193 2.060 0.542 0.850 1.000 0.643 CB 1.196 15 residues pruned to eliminate duplicates Z: 10 12.072 1.740 0.769 0.788 0.778 0.556 CB 1.305 10 residues pruned to eliminate duplicates Z: 6 4.409 1.848 0.234 0.592 0.800 0.800 CB 0.989 6 residues pruned to eliminate duplicates Z: 11 6.577 1.680 0.080 0.652 1.000 0.700 CB 0.995 11 residues pruned to eliminate duplicates Z: 8 5.061 1.639 0.370 0.452 0.857 0.571 N 1.044 Z: 10 13.757 1.951 0.168 0.902 1.000 0.667 CB 1.435 10 residues pruned to eliminate duplicates 6 1.902 1.405 0.064 0.377 0.600 0.400 O 1.082 ? Z: 15 17.528 2.079 0.318 0.791 0.857 0.714 CB 1.546 15 residues pruned to eliminate duplicates Z: 6 2.730 1.285 0.319 0.371 1.000 0.600 CB 0.827 Z: 6 3.515 1.390 0.741 0.384 0.800 0.400 C 0.919 Z: 14 20.377 2.086 0.593 0.858 0.923 0.615 CB 1.357 14 residues pruned to eliminate duplicates Z: 6 2.590 1.702 0.304 0.288 0.800 0.400 CB 0.828 Z: 9 4.268 1.790 0.370 0.317 0.750 0.375 CB 1.005 Z: 9 3.405 1.689 0.364 0.491 0.875 0.625 CB 0.602 Z: 6 2.080 1.429 -0.177 0.422 1.000 0.400 CA 0.857 Z: 10 15.522 1.901 0.615 0.829 0.889 0.556 CB 1.427 10 residues pruned to eliminate duplicates Z: 19 12.893 1.845 0.481 0.514 0.778 0.444 N 1.410 18 residues pruned to eliminate duplicates Z: 10 10.382 1.780 0.874 0.448 0.778 0.444 CB 1.406 10 residues pruned to eliminate duplicates Z: 9 11.569 1.997 0.016 0.876 1.000 0.750 CB 1.465 9 residues pruned to eliminate duplicates Z: 15 24.855 2.087 0.715 0.828 0.929 0.429 CB 1.505 15 residues pruned to eliminate duplicates Z: 14 18.789 2.019 0.813 0.853 0.923 0.538 CB 1.140 14 residues pruned to eliminate duplicates Z: 6 4.551 1.465 0.835 0.299 0.800 0.600 CB 1.185 Z: 7 10.754 1.967 0.347 0.894 1.000 1.000 CB 1.188 7 residues pruned to eliminate duplicates Z: 11 12.375 1.709 0.365 0.833 1.000 0.900 CA 1.258 11 residues pruned to eliminate duplicates Z: 12 3.375 1.705 0.137 0.279 0.636 0.455 CB 1.058 9 residues pruned to eliminate duplicates Z: 20 12.046 1.819 0.718 0.473 0.947 0.368 CB 0.960 20 residues pruned to eliminate duplicates Z: 10 4.675 1.581 0.152 0.458 1.000 0.444 CB 0.893 Z: 6 4.379 1.468 0.612 0.619 0.800 0.600 N 0.924 Z: 10 19.993 1.983 0.391 0.892 1.000 0.444 CB 1.735 17 residues pruned to eliminate duplicates Z: 11 2.934 1.583 0.337 0.515 0.600 0.500 CB 0.720 Z: 16 17.651 2.000 0.326 0.864 0.933 0.733 CA 1.350 16 residues pruned to eliminate duplicates Z: 11 15.521 1.666 1.055 0.837 0.900 0.700 CB 1.191 11 residues pruned to eliminate duplicates Z: 7 9.279 1.865 0.638 0.586 1.000 0.667 CB 1.142 Z: 11 12.542 1.882 0.691 0.742 0.800 0.700 CB 1.254 11 residues pruned to eliminate duplicates Z: 20 27.765 2.009 0.445 0.913 1.000 0.737 CB 1.553 27 residues pruned to eliminate duplicates Z: 10 6.415 1.763 0.093 0.637 0.889 0.778 CB 1.098 10 residues pruned to eliminate duplicates Z: 18 20.942 1.924 0.499 0.825 0.941 0.647 CB 1.412 18 residues pruned to eliminate duplicates Z: 6 5.427 1.562 0.477 0.457 0.800 0.400 N 1.373 Z: 7 2.491 1.745 -0.069 0.177 0.833 0.500 CB 1.109 5 residues pruned to eliminate duplicates Z: 6 4.666 1.748 0.563 0.399 0.800 0.600 CA 1.062 6 residues pruned to eliminate duplicates Z: 7 5.860 1.510 0.301 0.679 1.000 0.667 CB 1.033 8 residues pruned to eliminate duplicates Z: 9 17.649 2.036 0.770 0.842 1.000 0.750 CB 1.290 9 residues pruned to eliminate duplicates Z: 11 8.525 1.729 0.529 0.382 0.900 0.700 CB 1.285 Z: 9 4.138 1.595 0.227 0.303 0.875 0.500 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 3.129 1.613 0.573 0.459 0.800 0.600 CB 0.719 Z: 10 11.390 1.658 1.071 0.662 0.889 0.667 CB 1.071 10 residues pruned to eliminate duplicates Z: 6 3.665 1.494 0.573 0.298 0.800 0.600 O 1.092 Z: 6 2.765 1.150 0.244 0.680 1.000 0.400 O 0.733 Z: 8 3.617 1.888 0.536 0.340 0.571 0.429 CB 0.982 8 residues pruned to eliminate duplicates Z: 7 10.965 1.878 0.648 0.646 1.000 0.667 CB 1.262 5 residues pruned to eliminate duplicates Z: 10 6.203 1.689 0.112 0.618 0.889 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 10 7.576 1.755 0.685 0.512 0.889 0.444 CB 0.949 10 residues pruned to eliminate duplicates Z: 6 4.122 1.116 0.550 0.590 1.000 0.600 CA 0.978 Z: 7 5.485 1.746 0.240 0.576 0.833 0.500 CB 1.154 Z: 7 3.667 1.577 0.569 0.206 0.833 0.500 N 1.028 Z: 6 2.788 1.948 0.010 0.288 0.800 0.800 CB 1.005 6 residues pruned to eliminate duplicates Z: 7 8.681 1.945 0.532 0.657 1.000 0.667 CB 1.028 7 residues pruned to eliminate duplicates Z: 11 7.505 1.735 0.108 0.604 0.900 0.600 CB 1.242 11 residues pruned to eliminate duplicates Z: 18 22.750 1.899 0.578 0.883 0.941 0.765 CA 1.415 18 residues pruned to eliminate duplicates Z: 6 2.478 1.536 0.328 0.326 0.600 0.400 N 1.096 Z: 10 15.029 1.793 0.863 0.720 1.000 0.667 CB 1.230 10 residues pruned to eliminate duplicates Z: 6 2.865 1.120 0.181 0.808 1.000 0.600 C 0.741 Z: 11 5.177 1.604 0.253 0.488 0.800 0.400 CB 1.031 Z: 10 2.462 1.328 0.129 0.175 0.889 0.444 CB 0.912 Z: 19 26.899 1.992 0.454 0.918 1.000 0.833 CB 1.544 19 residues pruned to eliminate duplicates 7 1.757 1.340 0.215 0.436 0.667 0.500 CB 0.706 ? Z: 13 8.088 1.650 0.385 0.486 0.833 0.500 CA 1.243 9 residues pruned to eliminate duplicates Z: 8 3.829 1.435 0.260 0.297 0.857 0.571 C 1.173 Z: 15 22.888 1.961 0.670 0.856 1.000 0.786 CA 1.378 15 residues pruned to eliminate duplicates Z: 11 12.632 1.739 0.546 0.656 1.000 0.900 N 1.285 11 residues pruned to eliminate duplicates Z: 11 5.495 1.678 0.225 0.392 0.900 0.700 N 1.053 11 residues pruned to eliminate duplicates Z: 15 4.780 1.541 0.447 0.367 0.786 0.357 CB 0.841 10 residues pruned to eliminate duplicates Z: 9 14.642 1.951 0.652 0.755 1.000 0.375 CB 1.279 9 residues pruned to eliminate duplicates Z: 8 13.534 1.886 0.245 0.845 1.000 0.857 CB 1.620 8 residues pruned to eliminate duplicates Z: 9 3.875 1.411 0.313 0.523 0.875 0.625 N 0.826 19 residues pruned to eliminate duplicates Z: 11 9.946 1.826 0.728 0.521 0.800 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 8 5.346 1.318 0.784 0.632 0.857 0.857 CB 0.885 Z: 7 5.798 1.544 0.580 0.834 0.667 0.667 CB 1.091 Z: 7 3.386 1.168 0.390 0.640 1.000 0.667 CB 0.747 Z: 7 6.405 1.666 0.346 0.666 0.833 0.667 CB 1.200 6 residues pruned to eliminate duplicates Z: 13 16.473 1.953 0.753 0.729 0.917 0.667 N 1.233 13 residues pruned to eliminate duplicates Z: 17 4.788 1.506 0.381 0.268 0.875 0.250 N 0.856 17 residues pruned to eliminate duplicates 7 1.956 1.370 0.024 0.283 0.667 0.667 CB 1.091 ? Z: 6 2.718 1.420 0.105 0.519 0.800 0.800 C 0.950 Z: 6 3.624 1.475 0.297 0.456 1.000 0.600 N 0.886 6 residues pruned to eliminate duplicates Z: 20 4.959 1.394 0.789 0.240 0.684 0.368 CB 0.900 11 residues pruned to eliminate duplicates Z: 12 2.374 1.434 -0.020 0.504 0.818 0.364 CB 0.620 Z: 6 4.607 1.526 0.675 0.289 0.800 0.400 O 1.277 Z: 8 9.962 1.672 0.257 0.752 1.000 0.857 CA 1.431 8 residues pruned to eliminate duplicates Z: 7 3.589 1.457 0.595 0.284 0.667 0.333 C 1.207 7 1.769 1.484 0.394 0.229 0.500 0.167 CB 0.957 ? Z: 13 6.362 1.636 0.631 0.347 0.750 0.417 CB 1.083 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.991 1.725 0.157 0.573 1.000 0.600 CB 1.042 Z: 8 5.209 1.546 0.440 0.555 0.714 0.429 CB 1.174 Z: 6 3.814 1.691 0.220 0.224 1.000 0.400 CB 1.142 Z: 6 3.847 1.667 0.425 0.167 0.800 0.400 N 1.358 6 residues pruned to eliminate duplicates Z: 11 7.240 1.827 0.407 0.405 0.700 0.400 CB 1.406 15 residues pruned to eliminate duplicates Z: 6 2.845 1.550 0.382 0.266 0.800 0.400 CA 0.970 6 residues pruned to eliminate duplicates Z: 11 7.797 1.710 0.159 0.712 0.900 0.600 CB 1.140 11 residues pruned to eliminate duplicates Z: 9 9.270 1.877 0.267 0.712 1.000 0.625 CB 1.136 9 residues pruned to eliminate duplicates Z: 10 11.428 1.836 0.198 0.807 1.000 0.778 N 1.324 15 residues pruned to eliminate duplicates Z: 12 18.248 1.924 0.688 0.791 1.000 0.727 CB 1.313 12 residues pruned to eliminate duplicates Z: 10 18.366 1.991 0.764 0.846 0.889 0.778 CB 1.458 10 residues pruned to eliminate duplicates Z: 11 14.207 1.881 0.431 0.781 0.900 0.400 CB 1.448 11 residues pruned to eliminate duplicates Z: 10 10.074 1.898 0.238 0.645 0.889 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 10 9.684 2.004 0.225 0.624 0.889 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 10 14.371 1.936 0.700 0.699 0.778 0.556 CB 1.560 10 residues pruned to eliminate duplicates Z: 9 19.130 2.011 0.836 0.809 0.875 0.625 CB 1.599 9 residues pruned to eliminate duplicates Z: 10 18.958 2.006 0.667 0.810 0.889 0.667 CB 1.623 10 residues pruned to eliminate duplicates Z: 6 2.034 1.436 0.203 0.260 0.600 0.200 CA 1.155 6 residues pruned to eliminate duplicates Z: 7 11.732 2.026 0.313 0.598 1.000 1.000 CB 1.638 7 residues pruned to eliminate duplicates Z: 8 10.142 1.974 0.252 0.496 1.000 0.714 CB 1.558 8 residues pruned to eliminate duplicates Z: 14 17.966 1.774 0.532 0.818 1.000 0.538 CB 1.391 12 residues pruned to eliminate duplicates Z: 13 16.131 1.804 0.347 0.824 1.000 0.667 CB 1.448 13 residues pruned to eliminate duplicates Z: 16 15.168 1.840 0.311 0.750 1.000 0.533 CB 1.299 20 residues pruned to eliminate duplicates Z: 10 13.158 1.940 0.199 0.873 1.000 0.778 CB 1.374 10 residues pruned to eliminate duplicates Z: 20 15.189 1.752 0.250 0.677 0.947 0.526 CB 1.427 30 residues pruned to eliminate duplicates Z: 11 16.151 1.961 0.409 0.870 1.000 0.500 CB 1.350 11 residues pruned to eliminate duplicates Z: 20 13.714 1.780 0.410 0.618 0.895 0.632 CB 1.252 20 residues pruned to eliminate duplicates Z: 16 13.469 1.817 0.286 0.747 0.933 0.733 CB 1.279 16 residues pruned to eliminate duplicates Z: 17 18.083 1.821 0.396 0.699 1.000 0.562 CB 1.483 20 residues pruned to eliminate duplicates Z: 9 16.206 1.971 0.297 0.855 1.000 1.000 CB 1.654 9 residues pruned to eliminate duplicates Z: 17 17.299 1.831 0.471 0.639 0.938 0.750 CB 1.503 17 residues pruned to eliminate duplicates Z: 6 3.561 1.819 -0.108 0.570 0.800 0.200 O 1.146 6 residues pruned to eliminate duplicates Z: 10 14.124 1.954 0.497 0.617 0.889 0.444 N 1.621 10 residues pruned to eliminate duplicates Z: 9 12.338 1.927 0.246 0.835 1.000 1.000 CB 1.360 9 residues pruned to eliminate duplicates Z: 11 11.745 1.897 0.388 0.585 0.900 0.400 CB 1.444 11 residues pruned to eliminate duplicates Z: 11 12.562 1.947 0.520 0.671 0.800 0.600 CB 1.432 10 residues pruned to eliminate duplicates Z: 11 14.554 1.848 0.391 0.805 1.000 0.700 CB 1.372 11 residues pruned to eliminate duplicates Z: 12 12.951 1.728 0.260 0.795 1.000 0.818 CA 1.384 12 residues pruned to eliminate duplicates Z: 9 7.380 1.849 0.245 0.396 0.875 0.250 CB 1.446 9 residues pruned to eliminate duplicates Z: 11 4.792 1.784 0.158 0.245 0.700 0.300 CA 1.406 11 residues pruned to eliminate duplicates Z: 9 6.455 1.812 0.244 0.429 0.875 0.375 CB 1.244 9 residues pruned to eliminate duplicates Z: 6 10.826 2.190 0.248 0.651 1.000 0.600 CB 1.538 6 residues pruned to eliminate duplicates Z: 7 8.510 1.994 0.479 0.543 0.833 0.500 CB 1.355 7 residues pruned to eliminate duplicates Z: 12 8.187 1.859 0.495 0.316 1.000 0.455 CB 1.088 15 residues pruned to eliminate duplicates Z: 7 4.731 1.454 0.634 0.395 0.833 0.500 N 1.090 7 residues pruned to eliminate duplicates Z: 12 7.683 1.829 0.391 0.410 0.818 0.364 CB 1.223 12 residues pruned to eliminate duplicates Z: 11 9.024 1.799 0.386 0.573 1.000 0.600 CB 1.067 9 residues pruned to eliminate duplicates Z: 10 13.563 2.175 0.411 0.694 0.889 0.667 CB 1.389 10 residues pruned to eliminate duplicates Z: 20 30.224 2.090 0.726 0.827 1.000 0.632 CB 1.449 20 residues pruned to eliminate duplicates Z: 18 27.488 2.073 0.685 0.735 1.000 0.529 CB 1.545 18 residues pruned to eliminate duplicates Z: 22 26.164 1.986 0.699 0.784 0.952 0.810 CB 1.385 22 residues pruned to eliminate duplicates Z: 13 12.593 2.055 0.242 0.592 0.917 0.583 CB 1.423 13 residues pruned to eliminate duplicates Z: 17 29.586 2.131 0.691 0.753 1.000 0.562 CB 1.638 17 residues pruned to eliminate duplicates Z: 21 28.913 2.070 0.609 0.826 1.000 0.800 CB 1.464 21 residues pruned to eliminate duplicates Z: 20 32.984 2.071 0.916 0.814 1.000 0.579 CB 1.451 24 residues pruned to eliminate duplicates Z: 20 33.898 2.020 0.774 0.905 1.000 0.789 CB 1.545 21 residues pruned to eliminate duplicates Z: 22 27.164 1.841 0.934 0.841 0.952 0.476 CB 1.303 22 residues pruned to eliminate duplicates Z: 20 32.336 2.062 0.925 0.828 1.000 0.579 CB 1.407 21 residues pruned to eliminate duplicates Z: 12 19.295 1.838 0.945 0.807 1.000 0.636 CB 1.245 12 residues pruned to eliminate duplicates Z: 12 21.178 1.952 1.019 0.879 0.909 0.636 CB 1.292 11 residues pruned to eliminate duplicates Z: 11 17.276 1.713 1.008 0.852 1.000 1.000 CB 1.175 11 residues pruned to eliminate duplicates Z: 11 19.213 1.971 0.970 0.676 0.900 0.600 CB 1.479 11 residues pruned to eliminate duplicates Z: 12 19.860 1.774 1.122 0.830 0.909 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 20 19.257 1.933 0.861 0.560 0.895 0.579 CB 1.295 20 residues pruned to eliminate duplicates Z: 12 15.106 1.793 1.094 0.681 0.727 0.455 CB 1.413 12 residues pruned to eliminate duplicates Z: 8 4.012 1.533 0.275 0.419 1.000 0.429 CB 0.844 8 residues pruned to eliminate duplicates Z: 7 6.779 1.709 0.174 0.760 1.000 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 6 4.811 1.750 0.330 0.517 0.800 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 8 5.467 1.622 0.335 0.514 0.714 0.429 CB 1.318 8 residues pruned to eliminate duplicates Z: 9 6.409 1.649 0.417 0.519 0.875 0.375 CB 1.088 6 residues pruned to eliminate duplicates Z: 7 3.580 1.460 -0.001 0.611 0.833 0.500 N 1.082 5 residues pruned to eliminate duplicates Z: 10 8.482 1.740 0.136 0.699 0.889 0.667 CB 1.342 11 residues pruned to eliminate duplicates Z: 6 3.240 1.621 0.276 0.591 0.600 0.400 CB 1.070 6 residues pruned to eliminate duplicates Z: 8 6.276 1.641 0.234 0.600 1.000 0.571 CB 1.065 Z: 8 7.822 1.733 0.456 0.855 0.857 0.571 N 1.009 5 residues pruned to eliminate duplicates Z: 8 10.650 1.689 1.160 0.842 0.857 0.286 N 0.959 7 residues pruned to eliminate duplicates Z: 7 5.537 1.618 0.321 0.793 0.833 0.333 CB 0.982 7 residues pruned to eliminate duplicates Z: 6 4.994 1.865 0.112 0.784 1.000 0.400 CB 0.839 6 residues pruned to eliminate duplicates Z: 6 3.168 1.647 0.668 0.547 0.800 0.200 CB 0.616 5 residues pruned to eliminate duplicates Z: 6 7.733 1.755 0.292 0.832 1.000 0.600 CB 1.145 6 residues pruned to eliminate duplicates Z: 15 10.956 1.843 0.766 0.455 0.714 0.286 N 1.319 15 residues pruned to eliminate duplicates Z: 16 25.317 2.135 0.610 0.781 1.000 0.400 CB 1.484 16 residues pruned to eliminate duplicates Z: 16 33.509 2.159 0.896 0.776 1.000 0.600 CB 1.656 17 residues pruned to eliminate duplicates Z: 16 32.038 2.110 0.844 0.842 1.000 0.667 CA 1.584 16 residues pruned to eliminate duplicates Z: 20 18.546 1.900 0.828 0.584 0.789 0.421 CB 1.431 20 residues pruned to eliminate duplicates Z: 15 28.021 2.152 0.864 0.846 0.857 0.500 CB 1.618 15 residues pruned to eliminate duplicates Z: 16 24.315 2.058 0.968 0.693 0.867 0.400 CB 1.499 16 residues pruned to eliminate duplicates Z: 15 32.369 2.106 1.050 0.767 1.000 0.429 CA 1.582 15 residues pruned to eliminate duplicates Z: 15 24.330 2.071 0.758 0.806 0.929 0.429 CA 1.473 15 residues pruned to eliminate duplicates Z: 16 24.396 2.056 0.882 0.726 0.933 0.333 CB 1.423 16 residues pruned to eliminate duplicates Z: 16 16.535 2.044 0.689 0.764 0.733 0.467 CB 1.335 16 residues pruned to eliminate duplicates Z: 19 21.636 1.941 0.697 0.612 1.000 0.333 CB 1.392 19 residues pruned to eliminate duplicates Z: 16 19.363 2.019 0.792 0.715 0.800 0.400 CB 1.422 16 residues pruned to eliminate duplicates Z: 17 25.284 2.108 0.667 0.837 0.938 0.625 CB 1.435 16 residues pruned to eliminate duplicates Z: 10 18.021 1.868 0.492 0.848 1.000 0.444 N 1.600 10 residues pruned to eliminate duplicates Z: 16 11.258 1.820 0.424 0.479 0.933 0.333 CB 1.227 16 residues pruned to eliminate duplicates Z: 18 23.655 1.982 0.537 0.805 0.941 0.529 CA 1.534 18 residues pruned to eliminate duplicates Z: 18 14.320 1.822 0.374 0.703 0.882 0.529 CB 1.307 18 residues pruned to eliminate duplicates Z: 20 21.397 1.884 0.458 0.803 1.000 0.684 CB 1.371 20 residues pruned to eliminate duplicates Z: 16 19.966 1.905 0.472 0.800 1.000 0.467 CA 1.414 16 residues pruned to eliminate duplicates Z: 17 23.583 1.988 0.693 0.840 1.000 0.688 CA 1.307 17 residues pruned to eliminate duplicates Z: 19 19.361 1.894 0.466 0.679 0.944 0.500 CB 1.476 19 residues pruned to eliminate duplicates Z: 19 24.725 1.948 0.693 0.842 0.944 0.500 CB 1.395 19 residues pruned to eliminate duplicates Z: 18 24.868 1.979 0.887 0.788 0.882 0.706 CB 1.421 17 residues pruned to eliminate duplicates Z: 17 29.977 1.968 1.091 0.888 0.938 0.500 N 1.400 18 residues pruned to eliminate duplicates Z: 17 20.836 1.913 0.939 0.883 0.688 0.500 CA 1.477 17 residues pruned to eliminate duplicates Z: 19 24.713 1.957 0.809 0.900 0.833 0.667 CA 1.410 19 residues pruned to eliminate duplicates Z: 21 21.956 1.884 0.596 0.785 0.900 0.550 CB 1.412 21 residues pruned to eliminate duplicates Z: 19 28.200 1.956 0.897 0.904 0.889 0.667 CB 1.435 19 residues pruned to eliminate duplicates Z: 15 17.195 1.875 0.784 0.598 0.929 0.500 N 1.348 15 residues pruned to eliminate duplicates Z: 20 25.864 1.939 0.763 0.895 0.895 0.526 CA 1.391 20 residues pruned to eliminate duplicates Z: 19 26.447 1.968 0.696 0.882 0.944 0.556 CA 1.430 19 residues pruned to eliminate duplicates Z: 11 6.279 1.762 0.385 0.644 0.800 0.500 CB 0.889 11 residues pruned to eliminate duplicates Z: 8 7.145 1.973 0.637 0.780 0.857 0.143 CB 0.762 8 residues pruned to eliminate duplicates Z: 8 6.618 2.025 0.227 0.784 0.714 0.143 CB 1.098 8 residues pruned to eliminate duplicates Z: 10 13.121 1.891 0.816 0.665 0.889 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 10 10.204 1.824 0.685 0.702 0.889 0.444 CB 1.035 10 residues pruned to eliminate duplicates Z: 10 12.269 1.826 0.717 0.781 1.000 0.556 CB 1.018 10 residues pruned to eliminate duplicates Z: 10 10.916 1.825 0.684 0.716 0.889 0.333 CB 1.095 10 residues pruned to eliminate duplicates Z: 11 16.473 1.897 0.789 0.692 0.900 0.500 CA 1.431 11 residues pruned to eliminate duplicates Z: 7 15.460 2.129 0.638 0.794 1.000 0.500 CA 1.400 7 residues pruned to eliminate duplicates Z: 10 9.097 1.977 0.470 0.743 0.889 0.222 CB 0.944 10 residues pruned to eliminate duplicates Z: 9 14.342 2.089 0.581 0.698 0.875 0.125 CB 1.465 9 residues pruned to eliminate duplicates Z: 20 14.155 1.914 0.258 0.563 0.895 0.368 N 1.418 18 residues pruned to eliminate duplicates Z: 13 12.786 1.970 0.369 0.656 0.917 0.583 CB 1.292 13 residues pruned to eliminate duplicates Z: 12 15.916 2.055 0.460 0.597 1.000 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 19 15.527 1.991 0.345 0.523 0.944 0.333 CB 1.414 20 residues pruned to eliminate duplicates Z: 12 13.498 2.003 0.554 0.639 0.909 0.545 CB 1.263 12 residues pruned to eliminate duplicates Z: 17 14.730 1.999 0.364 0.563 0.938 0.438 CB 1.356 17 residues pruned to eliminate duplicates Z: 18 14.771 1.973 0.284 0.615 0.941 0.529 CB 1.348 18 residues pruned to eliminate duplicates Z: 17 16.537 2.032 0.500 0.545 0.875 0.438 N 1.484 17 residues pruned to eliminate duplicates Z: 18 18.616 2.020 0.436 0.583 1.000 0.588 CB 1.438 19 residues pruned to eliminate duplicates Z: 7 4.385 1.432 0.245 0.599 0.833 0.333 CB 1.097 7 residues pruned to eliminate duplicates Z: 22 10.263 1.776 0.411 0.415 0.810 0.190 CB 1.207 15 residues pruned to eliminate duplicates Z: 11 11.586 1.903 0.480 0.874 1.000 0.800 CB 0.946 11 residues pruned to eliminate duplicates Z: 11 15.501 2.103 0.249 0.824 0.900 0.800 CB 1.566 11 residues pruned to eliminate duplicates Z: 17 16.347 1.894 0.402 0.730 0.875 0.438 CB 1.430 17 residues pruned to eliminate duplicates Z: 15 19.299 2.024 0.547 0.781 0.929 0.786 CB 1.385 15 residues pruned to eliminate duplicates Z: 12 15.695 2.020 0.425 0.745 1.000 0.545 CB 1.321 12 residues pruned to eliminate duplicates Z: 14 8.307 2.011 0.035 0.485 0.769 0.692 CB 1.460 14 residues pruned to eliminate duplicates Z: 17 24.584 2.151 0.407 0.819 0.938 0.750 CB 1.642 17 residues pruned to eliminate duplicates Z: 18 27.526 2.107 0.488 0.888 0.941 0.647 CB 1.630 18 residues pruned to eliminate duplicates Z: 18 26.879 2.118 0.620 0.811 0.882 0.647 CB 1.642 18 residues pruned to eliminate duplicates Z: 13 26.821 2.094 0.805 0.829 0.917 0.833 N 1.681 13 residues pruned to eliminate duplicates Z: 21 20.889 1.977 0.506 0.739 0.900 0.600 CB 1.407 21 residues pruned to eliminate duplicates Z: 19 27.306 2.051 0.720 0.783 0.889 0.556 CA 1.600 18 residues pruned to eliminate duplicates Z: 20 29.760 2.034 0.602 0.904 0.947 0.684 CB 1.575 20 residues pruned to eliminate duplicates Z: 14 18.315 1.959 0.600 0.611 0.923 0.692 CA 1.580 14 residues pruned to eliminate duplicates Z: 18 30.455 2.106 0.517 0.871 1.000 0.588 CB 1.686 18 residues pruned to eliminate duplicates Z: 19 29.941 2.067 0.746 0.891 1.000 0.667 CB 1.406 18 residues pruned to eliminate duplicates Z: 20 27.129 2.006 0.441 0.890 1.000 0.684 CB 1.549 20 residues pruned to eliminate duplicates Z: 18 26.725 2.080 0.672 0.837 0.882 0.588 CB 1.579 19 residues pruned to eliminate duplicates Z: 9 7.905 1.738 0.435 0.537 1.000 0.500 N 1.081 9 residues pruned to eliminate duplicates Z: 14 10.037 1.939 0.365 0.449 0.846 0.462 N 1.310 25 residues pruned to eliminate duplicates Z: 14 14.924 2.028 0.780 0.626 0.846 0.538 CA 1.204 14 residues pruned to eliminate duplicates Z: 10 6.911 2.001 0.312 0.518 0.889 0.667 CB 0.969 10 residues pruned to eliminate duplicates Z: 19 13.491 1.954 0.440 0.476 0.889 0.722 CB 1.303 19 residues pruned to eliminate duplicates Z: 17 10.723 1.961 0.266 0.620 0.750 0.562 CB 1.285 17 residues pruned to eliminate duplicates Z: 10 9.575 2.012 0.243 0.784 0.889 0.889 CB 1.118 10 residues pruned to eliminate duplicates Z: 9 10.500 2.053 0.383 0.705 0.875 0.875 CB 1.240 9 residues pruned to eliminate duplicates Z: 21 12.975 1.898 0.238 0.561 0.900 0.750 CB 1.293 21 residues pruned to eliminate duplicates Z: 11 13.243 2.049 0.380 0.779 1.000 0.700 CB 1.158 10 residues pruned to eliminate duplicates Z: 6 8.041 1.976 0.705 0.682 0.800 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 17 8.321 1.941 0.364 0.496 0.750 0.438 CB 1.052 18 residues pruned to eliminate duplicates Z: 6 10.123 1.857 0.802 0.721 1.000 0.800 CB 1.109 5 residues pruned to eliminate duplicates Z: 7 6.576 1.613 0.835 0.391 0.833 0.667 N 1.222 Z: 6 7.854 1.812 0.716 0.313 1.000 0.600 CB 1.390 13 residues pruned to eliminate duplicates Z: 9 9.829 2.039 0.404 0.368 0.875 0.500 CB 1.600 9 residues pruned to eliminate duplicates Z: 10 15.665 2.049 0.650 0.436 1.000 0.667 O 1.650 12 residues pruned to eliminate duplicates Z: 6 3.479 1.361 0.638 0.450 1.000 0.600 CA 0.735 5 residues pruned to eliminate duplicates 268 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 10 E: 12 F: 8 G: 17 H: 11 I: 17 J: 20 K: 10 L: 13 M: 17 N: 19 O: 9 P: 22 Q: 20 R: 20 S: 20 CC for partial structure against native data = 23.08 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.453, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.570, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.565, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3263 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 601 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.396 1.942 0.209 0.436 1.000 0.333 CB 1.189 B: 19 23.349 1.969 0.314 0.918 1.000 0.889 CB 1.500 C: 11 15.647 1.962 0.391 0.840 0.900 0.800 CB 1.503 D: 18 26.111 1.984 0.633 0.897 0.941 0.941 CA 1.487 19 residues pruned to eliminate duplicates E: 10 10.602 1.719 0.124 0.883 1.000 1.000 N 1.323 F: 19 27.492 2.042 0.499 0.906 1.000 0.778 CA 1.505 11 residues pruned to eliminate duplicates G: 19 16.066 1.896 0.124 0.838 0.944 0.778 CA 1.406 19 residues pruned to eliminate duplicates H: 12 8.987 1.703 0.115 0.657 1.000 0.727 CB 1.233 12 residues pruned to eliminate duplicates I: 20 29.737 2.018 0.587 0.906 0.947 0.895 CA 1.599 18 residues pruned to eliminate duplicates J: 16 27.082 2.017 0.868 0.832 0.933 0.667 CB 1.493 K: 19 39.635 2.088 1.297 0.903 0.944 0.389 CB 1.470 19 residues pruned to eliminate duplicates L: 20 32.912 2.040 0.700 0.914 1.000 0.737 CB 1.539 20 residues pruned to eliminate duplicates M: 16 25.497 2.064 0.707 0.845 0.933 0.600 CA 1.489 16 residues pruned to eliminate duplicates N: 12 9.100 1.829 -0.034 0.869 0.909 0.818 CB 1.247 12 residues pruned to eliminate duplicates O: 22 23.917 1.878 0.656 0.775 0.905 0.810 CB 1.454 22 residues pruned to eliminate duplicates P: 12 5.685 1.826 0.496 0.295 0.818 0.455 CB 0.965 Q: 13 9.182 1.794 0.607 0.714 0.667 0.583 CB 1.136 R: 9 11.275 1.831 0.157 0.793 1.000 0.750 CB 1.455 S: 17 29.887 2.089 0.691 0.859 1.000 0.500 CB 1.557 16 residues pruned to eliminate duplicates T: 17 26.964 2.155 0.578 0.888 0.938 0.625 CB 1.523 17 residues pruned to eliminate duplicates U: 10 10.364 1.929 -0.219 0.887 1.000 0.889 CB 1.653 10 residues pruned to eliminate duplicates V: 11 16.541 1.825 0.283 0.887 1.000 0.700 CA 1.610 W: 8 5.170 1.908 0.148 0.422 0.857 0.714 CB 1.129 X: 8 12.825 2.081 0.393 0.751 0.857 0.857 CB 1.559 8 residues pruned to eliminate duplicates Y: 8 7.087 1.869 0.497 0.436 0.857 0.571 CB 1.193 Z: 8 11.868 2.032 0.392 0.719 0.857 0.714 N 1.518 8 residues pruned to eliminate duplicates Z: 15 6.422 1.572 0.181 0.470 0.714 0.571 N 1.334 Z: 6 10.107 1.993 0.302 0.814 1.000 1.000 CB 1.326 Z: 19 24.377 1.853 0.864 0.912 0.944 0.667 CB 1.247 9 residues pruned to eliminate duplicates Z: 15 8.446 1.645 0.343 0.427 0.857 0.571 N 1.286 16 residues pruned to eliminate duplicates Z: 18 26.548 1.897 0.732 0.882 1.000 0.882 CA 1.418 18 residues pruned to eliminate duplicates Z: 8 4.308 1.838 0.549 0.492 0.571 0.429 CB 1.009 Z: 6 12.074 1.896 0.664 0.823 1.000 0.800 CB 1.293 Z: 15 27.600 2.203 0.509 0.892 0.929 0.714 CB 1.716 15 residues pruned to eliminate duplicates Z: 18 17.481 1.862 0.502 0.826 0.882 0.647 CA 1.296 18 residues pruned to eliminate duplicates Z: 7 5.608 2.024 0.105 0.618 0.833 0.667 CB 1.099 8 residues pruned to eliminate duplicates Z: 10 9.639 1.731 0.258 0.721 0.889 0.667 N 1.359 10 residues pruned to eliminate duplicates Z: 9 7.425 1.911 0.351 0.338 0.750 0.375 CA 1.617 Z: 15 23.698 2.038 0.558 0.836 1.000 0.429 CA 1.493 15 residues pruned to eliminate duplicates Z: 13 7.068 1.852 -0.030 0.822 1.000 0.917 CB 0.858 6 residues pruned to eliminate duplicates Z: 10 14.248 1.826 0.529 0.874 0.889 0.667 N 1.393 10 residues pruned to eliminate duplicates Z: 17 14.577 2.001 0.197 0.836 0.750 0.625 CA 1.518 17 residues pruned to eliminate duplicates Z: 19 27.544 1.889 0.829 0.891 1.000 0.667 CB 1.351 19 residues pruned to eliminate duplicates Z: 9 7.258 1.814 0.223 0.422 0.875 0.750 CB 1.434 8 residues pruned to eliminate duplicates Z: 20 30.460 2.011 0.747 0.868 1.000 0.579 CB 1.454 20 residues pruned to eliminate duplicates Z: 12 13.221 1.881 0.655 0.745 0.818 0.545 CB 1.256 13 residues pruned to eliminate duplicates Z: 11 11.723 1.888 0.263 0.579 1.000 0.500 CA 1.441 12 residues pruned to eliminate duplicates Z: 8 2.842 1.515 0.063 0.346 0.714 0.286 CB 1.103 Z: 6 3.080 1.702 0.137 0.572 0.800 0.800 CB 0.830 Z: 20 31.489 2.008 0.961 0.861 1.000 0.579 CB 1.348 20 residues pruned to eliminate duplicates Z: 22 28.422 1.901 0.723 0.772 1.000 0.524 CB 1.488 21 residues pruned to eliminate duplicates Z: 6 3.590 1.727 0.477 0.480 0.600 0.600 CB 1.071 Z: 18 22.451 2.072 0.305 0.886 0.941 0.706 CB 1.543 18 residues pruned to eliminate duplicates Z: 6 2.221 1.812 0.130 0.410 1.000 0.400 CB 0.533 Z: 6 3.987 1.866 0.588 0.491 0.800 0.800 N 0.759 8 residues pruned to eliminate duplicates Z: 10 13.771 1.856 0.092 0.891 1.000 0.889 CB 1.628 10 residues pruned to eliminate duplicates Z: 19 24.617 2.027 0.486 0.823 1.000 0.611 CA 1.456 19 residues pruned to eliminate duplicates Z: 7 6.442 1.675 0.682 0.740 0.833 0.667 CB 0.903 7 residues pruned to eliminate duplicates Z: 20 26.224 2.036 0.573 0.879 0.947 0.895 CB 1.437 20 residues pruned to eliminate duplicates Z: 11 4.983 1.612 0.147 0.524 0.900 0.400 N 0.925 6 residues pruned to eliminate duplicates Z: 8 15.167 2.027 0.554 0.827 1.000 1.000 CA 1.372 8 residues pruned to eliminate duplicates Z: 11 15.587 1.770 0.265 0.904 1.000 0.800 CA 1.567 10 residues pruned to eliminate duplicates Z: 13 15.300 1.936 0.565 0.821 0.833 0.583 CB 1.324 13 residues pruned to eliminate duplicates Z: 10 5.195 1.728 -0.048 0.423 0.778 0.333 CB 1.466 Z: 13 11.824 1.939 0.323 0.786 0.917 0.750 CB 1.128 13 residues pruned to eliminate duplicates Z: 13 13.958 1.632 0.467 0.863 0.917 0.333 N 1.347 13 residues pruned to eliminate duplicates Z: 10 17.940 2.013 0.301 0.866 1.000 0.889 N 1.671 10 residues pruned to eliminate duplicates Z: 6 10.647 2.035 0.173 0.871 1.000 1.000 CB 1.454 6 residues pruned to eliminate duplicates Z: 10 11.980 1.875 0.324 0.822 1.000 0.889 CB 1.217 10 residues pruned to eliminate duplicates Z: 10 13.813 1.940 0.791 0.879 0.889 0.667 CB 1.081 Z: 12 9.798 1.844 0.661 0.411 0.818 0.455 CB 1.294 6 residues pruned to eliminate duplicates Z: 11 10.754 1.786 0.111 0.849 0.800 0.500 CB 1.589 11 residues pruned to eliminate duplicates Z: 8 4.167 1.905 0.088 0.515 0.857 0.571 CB 0.873 8 residues pruned to eliminate duplicates Z: 19 22.877 1.920 0.388 0.887 1.000 0.556 CB 1.459 19 residues pruned to eliminate duplicates Z: 19 31.731 2.093 0.560 0.919 1.000 0.889 CB 1.615 19 residues pruned to eliminate duplicates Z: 11 15.538 1.808 0.783 0.822 0.900 0.800 CB 1.282 12 residues pruned to eliminate duplicates Z: 17 5.277 1.666 0.601 0.246 0.625 0.438 CB 1.061 17 residues pruned to eliminate duplicates Z: 6 4.594 1.663 0.113 0.488 1.000 0.600 O 1.124 Z: 10 3.161 1.347 0.378 0.373 0.667 0.556 C 0.976 Z: 8 15.177 1.973 0.250 0.883 1.000 0.714 CA 1.682 8 residues pruned to eliminate duplicates Z: 20 15.933 1.749 0.565 0.846 0.842 0.474 CB 1.178 20 residues pruned to eliminate duplicates 6 1.087 1.563 0.318 0.417 0.800 0.400 CB 0.322 ? Z: 11 13.216 1.911 0.421 0.786 0.800 0.600 CB 1.496 11 residues pruned to eliminate duplicates Z: 11 13.896 2.043 0.645 0.619 0.800 0.400 CB 1.461 10 residues pruned to eliminate duplicates Z: 19 32.914 2.093 0.988 0.858 0.889 0.333 CB 1.545 19 residues pruned to eliminate duplicates Z: 9 13.216 1.980 0.495 0.747 0.875 0.500 CB 1.446 9 residues pruned to eliminate duplicates Z: 8 8.735 1.682 0.416 0.720 1.000 0.286 CB 1.137 8 residues pruned to eliminate duplicates Z: 12 16.528 1.960 0.305 0.828 1.000 0.545 CA 1.467 12 residues pruned to eliminate duplicates Z: 15 6.292 1.663 0.679 0.356 0.786 0.429 CB 0.895 6 residues pruned to eliminate duplicates Z: 14 4.175 1.669 0.175 0.243 0.692 0.308 CB 1.147 9 residues pruned to eliminate duplicates Z: 8 6.832 1.828 0.246 0.509 0.857 0.714 CB 1.312 8 residues pruned to eliminate duplicates Z: 10 5.576 1.481 0.121 0.546 1.000 0.333 O 1.070 Z: 7 3.537 1.759 0.402 0.235 0.667 0.333 N 1.195 Z: 10 8.585 1.744 0.419 0.397 0.889 0.556 CB 1.449 9 residues pruned to eliminate duplicates Z: 17 26.593 2.094 0.669 0.848 0.938 0.688 CB 1.505 17 residues pruned to eliminate duplicates Z: 15 25.723 1.964 0.917 0.876 0.929 0.571 CB 1.429 15 residues pruned to eliminate duplicates Z: 6 3.110 1.366 0.080 0.754 1.000 0.800 O 0.752 Z: 6 5.861 1.872 -0.047 0.589 1.000 0.600 CB 1.350 7 residues pruned to eliminate duplicates Z: 19 24.450 1.925 0.702 0.822 0.889 0.500 CB 1.496 19 residues pruned to eliminate duplicates Z: 6 5.678 1.852 0.205 0.863 1.000 0.800 N 0.835 6 residues pruned to eliminate duplicates Z: 14 19.809 2.126 0.731 0.868 0.769 0.615 CB 1.419 14 residues pruned to eliminate duplicates Z: 19 19.889 1.929 0.434 0.894 1.000 0.778 CB 1.215 19 residues pruned to eliminate duplicates Z: 19 35.915 2.102 1.045 0.912 0.944 0.500 CB 1.476 19 residues pruned to eliminate duplicates 6 1.734 1.374 0.323 0.268 1.000 0.600 CB 0.555 ? Z: 8 4.480 1.820 -0.190 0.557 0.857 0.429 CB 1.268 8 residues pruned to eliminate duplicates Z: 20 38.048 2.041 0.980 0.915 1.000 0.684 CB 1.527 20 residues pruned to eliminate duplicates Z: 20 28.132 1.992 0.588 0.888 1.000 0.684 CB 1.470 20 residues pruned to eliminate duplicates Z: 18 22.235 1.981 0.512 0.832 0.882 0.647 CB 1.532 18 residues pruned to eliminate duplicates Z: 6 11.428 1.715 1.108 0.821 1.000 0.600 CB 1.070 6 residues pruned to eliminate duplicates Z: 10 3.338 1.621 0.111 0.218 0.667 0.333 N 1.291 6 1.704 1.553 -0.034 0.292 0.600 0.600 O 1.069 ? Z: 10 14.403 1.844 0.333 0.853 0.889 0.556 CB 1.625 10 residues pruned to eliminate duplicates Z: 8 5.016 1.765 0.422 0.245 0.714 0.571 N 1.420 6 residues pruned to eliminate duplicates Z: 11 7.116 1.615 0.306 0.446 0.900 0.400 N 1.253 6 residues pruned to eliminate duplicates Z: 7 5.558 1.909 0.460 0.819 0.667 0.667 CB 0.926 Z: 11 7.437 1.614 0.246 0.409 0.900 0.300 O 1.430 14 residues pruned to eliminate duplicates Z: 6 3.127 1.549 0.457 0.506 0.600 0.600 CB 1.027 Z: 6 7.981 1.733 0.403 0.795 1.000 0.800 CB 1.134 7 residues pruned to eliminate duplicates 6 1.223 1.362 0.521 0.300 0.600 0.400 CB 0.550 ? 6 1.200 1.500 -0.048 0.445 0.600 0.400 CB 0.663 ? 7 1.657 1.535 0.349 0.250 0.500 0.333 N 0.871 ? Z: 8 8.330 1.989 0.073 0.793 0.857 0.714 CB 1.331 8 residues pruned to eliminate duplicates Z: 15 25.787 2.031 0.773 0.845 1.000 0.357 CB 1.423 15 residues pruned to eliminate duplicates Z: 12 6.242 1.944 0.049 0.433 0.727 0.545 CB 1.360 9 residues pruned to eliminate duplicates Z: 7 6.812 1.661 0.486 0.836 1.000 0.833 CA 0.844 Z: 10 18.122 1.886 0.362 0.894 1.000 0.889 CB 1.687 10 residues pruned to eliminate duplicates Z: 8 2.966 1.340 0.362 0.496 0.714 0.429 CB 0.863 Z: 8 14.617 1.858 0.999 0.822 0.857 0.571 CB 1.313 8 residues pruned to eliminate duplicates 6 1.623 1.443 0.154 0.541 0.800 0.600 CB 0.523 ? Z: 7 8.385 1.915 0.409 0.414 1.000 0.000 CA 1.389 Z: 17 13.525 1.849 0.711 0.422 0.938 0.500 CB 1.237 18 residues pruned to eliminate duplicates Z: 10 8.818 1.740 0.331 0.731 0.889 0.667 CB 1.161 10 residues pruned to eliminate duplicates Z: 12 14.420 1.718 0.308 0.889 1.000 0.727 CA 1.394 12 residues pruned to eliminate duplicates Z: 7 2.511 1.546 0.174 0.400 0.667 0.500 CA 0.941 Z: 12 16.985 1.841 0.502 0.892 0.909 0.818 CA 1.463 12 residues pruned to eliminate duplicates Z: 11 12.432 1.900 0.930 0.447 0.900 0.200 CB 1.259 11 residues pruned to eliminate duplicates Z: 9 6.687 1.463 0.529 0.725 0.750 0.500 CA 1.150 Z: 6 3.313 1.787 0.473 0.803 0.800 0.800 CB 0.540 Z: 13 16.220 2.002 0.833 0.715 0.750 0.417 N 1.399 13 residues pruned to eliminate duplicates Z: 18 21.118 1.902 0.413 0.845 1.000 0.588 CA 1.417 18 residues pruned to eliminate duplicates 7 0.112 1.584 0.471 0.582 0.833 0.500 CB 0.022 ? Z: 7 4.730 1.672 0.514 0.555 0.833 0.667 CB 0.867 Z: 9 5.816 1.667 0.202 0.484 0.875 0.500 CA 1.192 9 residues pruned to eliminate duplicates Z: 6 3.167 1.662 -0.170 0.577 0.800 0.600 CB 1.191 Z: 6 2.828 1.909 0.148 0.601 0.800 0.800 CB 0.655 6 residues pruned to eliminate duplicates Z: 6 11.879 1.814 0.543 0.849 1.000 0.600 CA 1.408 6 residues pruned to eliminate duplicates Z: 10 15.152 2.124 0.494 0.725 1.000 0.333 CB 1.300 10 residues pruned to eliminate duplicates Z: 6 2.910 1.476 0.430 0.299 0.800 0.600 CA 0.964 Z: 11 17.509 1.882 0.489 0.881 1.000 0.600 CB 1.430 12 residues pruned to eliminate duplicates Z: 11 13.084 1.816 0.789 0.777 0.800 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 6 3.752 1.580 0.527 0.388 0.800 0.600 CB 0.979 Z: 7 14.685 1.902 0.951 0.789 1.000 0.500 CB 1.253 7 residues pruned to eliminate duplicates Z: 6 2.625 1.058 0.532 0.710 0.800 0.400 O 0.747 Z: 7 3.647 1.333 0.609 0.426 1.000 0.667 CB 0.749 Z: 6 3.623 1.861 -0.144 0.436 0.800 0.600 N 1.359 Z: 11 7.754 1.821 0.497 0.467 0.900 0.600 CB 1.033 11 residues pruned to eliminate duplicates Z: 15 10.352 1.736 0.171 0.657 0.929 0.357 CB 1.266 11 residues pruned to eliminate duplicates Z: 6 2.865 1.472 0.141 0.489 0.800 0.600 CB 0.964 Z: 10 3.621 1.484 0.409 0.345 0.889 0.444 CB 0.769 Z: 17 9.469 1.647 0.251 0.612 0.812 0.562 CB 1.272 17 residues pruned to eliminate duplicates Z: 11 3.002 1.656 0.031 0.278 0.800 0.400 CB 0.893 11 residues pruned to eliminate duplicates Z: 6 3.086 1.517 0.166 0.631 1.000 0.600 CB 0.690 6 residues pruned to eliminate duplicates Z: 9 4.869 1.641 0.257 0.438 0.750 0.500 CA 1.187 7 residues pruned to eliminate duplicates Z: 20 30.769 2.000 0.724 0.906 1.000 0.526 CB 1.457 20 residues pruned to eliminate duplicates Z: 20 24.940 1.920 0.483 0.927 0.947 0.842 CA 1.486 20 residues pruned to eliminate duplicates Z: 8 3.267 1.672 0.062 0.278 1.000 0.429 CB 0.894 Z: 12 5.126 1.537 0.261 0.436 0.818 0.636 CB 1.041 Z: 10 6.772 1.472 0.339 0.469 1.000 0.556 CB 1.182 Z: 11 2.893 1.446 0.186 0.268 0.700 0.400 C 0.992 Z: 9 5.661 1.679 0.202 0.618 0.750 0.500 CA 1.183 9 residues pruned to eliminate duplicates Z: 6 7.399 2.007 0.289 0.730 0.800 0.800 CB 1.301 6 residues pruned to eliminate duplicates Z: 7 4.906 1.804 0.130 0.552 1.000 0.667 N 0.934 7 residues pruned to eliminate duplicates Z: 18 23.133 1.893 0.774 0.768 0.941 0.647 CA 1.400 18 residues pruned to eliminate duplicates Z: 10 12.792 1.854 0.231 0.899 1.000 0.778 CB 1.336 10 residues pruned to eliminate duplicates Z: 11 4.848 1.295 0.685 0.516 0.700 0.500 CB 0.988 Z: 9 4.636 1.608 0.261 0.725 0.750 0.750 CB 0.880 6 1.562 1.438 0.082 0.295 0.600 0.400 CA 0.941 ? Z: 20 31.914 2.027 0.967 0.912 0.895 0.632 CB 1.454 20 residues pruned to eliminate duplicates Z: 20 12.930 1.810 0.370 0.568 0.789 0.421 N 1.419 22 residues pruned to eliminate duplicates Z: 6 3.847 1.295 0.364 0.651 1.000 1.000 CA 0.846 Z: 8 3.830 1.336 0.753 0.212 0.857 0.714 CB 1.012 Z: 13 3.949 1.330 0.145 0.329 0.917 0.250 CB 0.986 Z: 6 4.150 1.505 1.043 0.361 0.800 0.600 CB 0.877 Z: 6 6.809 1.570 0.624 0.612 1.000 1.000 CB 1.074 Z: 7 9.410 1.763 0.520 0.755 1.000 0.667 CA 1.142 7 residues pruned to eliminate duplicates 6 1.334 1.583 0.223 0.389 0.400 0.400 C 0.866 ? Z: 11 6.129 1.602 0.231 0.462 0.800 0.600 CB 1.277 11 residues pruned to eliminate duplicates Z: 16 14.058 1.782 0.580 0.552 0.867 0.467 CA 1.414 23 residues pruned to eliminate duplicates Z: 7 6.722 1.696 0.369 0.754 0.833 0.667 CA 1.131 7 residues pruned to eliminate duplicates Z: 7 4.439 1.445 0.176 0.556 1.000 0.333 CB 1.010 10 residues pruned to eliminate duplicates Z: 6 4.216 1.548 0.345 0.655 1.000 0.800 CB 0.785 Z: 12 14.411 1.673 0.357 0.834 1.000 0.727 CB 1.435 12 residues pruned to eliminate duplicates Z: 7 3.091 1.398 0.330 0.295 0.667 0.333 CB 1.280 Z: 10 3.129 1.447 -0.035 0.418 1.000 0.556 CB 0.813 Z: 10 2.178 1.537 0.490 0.163 0.667 0.444 CB 0.717 Z: 9 3.863 1.479 0.679 0.368 0.500 0.375 C 1.267 Z: 10 3.393 1.436 0.676 0.462 0.667 0.222 CB 0.732 Z: 6 8.006 1.878 0.492 0.840 0.800 0.600 CB 1.192 6 residues pruned to eliminate duplicates 6 1.172 1.212 -0.176 0.652 0.800 0.600 CB 0.569 ? Z: 11 9.183 1.885 0.398 0.557 0.800 0.700 CB 1.303 11 residues pruned to eliminate duplicates Z: 6 6.149 1.452 0.196 0.732 1.000 0.400 O 1.285 Z: 6 6.227 1.419 0.754 0.458 1.000 0.400 N 1.169 Z: 7 3.976 1.491 0.434 0.209 0.833 0.500 C 1.286 Z: 6 2.984 1.216 0.360 0.608 0.800 0.400 N 0.911 Z: 10 15.595 1.807 0.826 0.744 0.889 0.778 CA 1.424 10 residues pruned to eliminate duplicates Z: 10 10.910 1.918 0.425 0.748 0.778 0.556 CB 1.371 10 residues pruned to eliminate duplicates Z: 7 3.413 1.388 0.094 0.471 0.833 0.333 CA 1.134 6 1.639 1.100 0.280 0.549 0.800 0.400 CB 0.620 ? Z: 23 20.004 1.822 0.490 0.608 0.955 0.727 CB 1.486 23 residues pruned to eliminate duplicates Z: 13 8.658 1.725 0.386 0.611 0.750 0.667 CB 1.255 13 residues pruned to eliminate duplicates Z: 14 12.172 1.683 0.774 0.530 0.923 0.692 CB 1.189 14 residues pruned to eliminate duplicates Z: 7 4.874 1.669 0.135 0.566 0.833 0.500 C 1.182 Z: 7 3.037 1.392 0.500 0.535 0.833 0.833 CB 0.689 8 residues pruned to eliminate duplicates Z: 9 6.159 1.773 0.345 0.473 0.750 0.375 CB 1.251 9 residues pruned to eliminate duplicates Z: 9 3.400 1.399 0.506 0.302 0.750 0.500 CB 0.948 Z: 6 4.450 1.658 0.335 0.285 1.000 0.600 CB 1.145 Z: 9 17.623 2.203 0.147 0.863 1.000 0.750 CB 1.810 10 residues pruned to eliminate duplicates Z: 7 2.725 1.457 0.457 0.201 0.667 0.333 N 1.121 Z: 13 6.458 1.433 0.361 0.437 0.833 0.333 CA 1.225 10 residues pruned to eliminate duplicates Z: 6 5.442 1.709 0.247 0.469 1.000 0.800 N 1.179 Z: 8 5.156 1.419 0.590 0.635 0.714 0.429 CA 1.065 10 residues pruned to eliminate duplicates Z: 6 2.419 1.275 -0.024 0.370 1.000 0.600 O 1.000 Z: 10 3.864 1.340 0.075 0.499 0.889 0.444 CB 1.007 Z: 10 4.715 1.696 0.223 0.306 0.778 0.556 CB 1.208 8 residues pruned to eliminate duplicates Z: 16 22.516 1.965 0.660 0.807 1.000 0.600 CA 1.363 16 residues pruned to eliminate duplicates Z: 8 3.011 1.532 0.316 0.284 0.714 0.429 CB 1.009 Z: 12 4.546 1.551 0.292 0.458 0.727 0.545 CB 0.982 8 residues pruned to eliminate duplicates Z: 20 26.210 1.879 0.702 0.864 0.947 0.789 CA 1.455 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.117 1.916 -0.069 0.460 0.833 0.667 CB 1.178 6 residues pruned to eliminate duplicates Z: 6 4.483 1.561 0.069 0.459 1.000 0.400 O 1.252 6 residues pruned to eliminate duplicates Z: 8 3.664 1.627 0.115 0.229 0.857 0.286 CB 1.221 Z: 6 3.632 1.506 0.239 0.349 1.000 0.600 CA 1.026 6 residues pruned to eliminate duplicates Z: 12 7.013 1.730 0.307 0.554 0.727 0.455 CB 1.220 20 residues pruned to eliminate duplicates Z: 6 4.168 1.491 0.428 0.558 0.800 0.600 O 1.034 4 residues pruned to eliminate duplicates Z: 8 13.405 1.926 0.428 0.772 1.000 0.714 CB 1.448 9 residues pruned to eliminate duplicates Z: 12 10.758 1.672 0.333 0.805 0.909 0.636 CB 1.227 10 residues pruned to eliminate duplicates Z: 10 16.964 1.946 0.602 0.846 1.000 0.667 CB 1.348 10 residues pruned to eliminate duplicates Z: 8 10.766 1.856 0.626 0.633 0.857 0.571 CB 1.388 8 residues pruned to eliminate duplicates Z: 9 14.319 1.973 0.561 0.712 1.000 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 9 14.978 1.995 0.723 0.690 0.875 0.625 CB 1.479 9 residues pruned to eliminate duplicates Z: 12 13.850 1.794 0.646 0.655 0.909 0.545 CB 1.348 12 residues pruned to eliminate duplicates Z: 13 15.869 1.834 0.768 0.712 0.917 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 15 9.349 1.657 0.542 0.491 0.786 0.571 CB 1.256 15 residues pruned to eliminate duplicates Z: 8 11.592 1.959 0.444 0.522 1.000 0.857 CB 1.516 10 residues pruned to eliminate duplicates Z: 7 3.934 1.562 0.201 0.409 0.833 0.667 CB 1.131 7 residues pruned to eliminate duplicates Z: 9 9.170 1.787 0.303 0.476 1.000 0.625 N 1.426 9 residues pruned to eliminate duplicates Z: 8 9.936 1.936 0.489 0.497 1.000 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 9 9.398 1.837 0.297 0.509 1.000 0.750 CB 1.382 8 residues pruned to eliminate duplicates Z: 13 13.787 1.834 0.063 0.799 1.000 0.667 N 1.572 13 residues pruned to eliminate duplicates Z: 8 4.673 1.657 0.013 0.392 1.000 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 19 7.202 1.590 0.130 0.481 0.833 0.389 CB 1.156 19 residues pruned to eliminate duplicates Z: 16 7.696 1.638 0.305 0.465 0.867 0.333 CB 1.111 11 residues pruned to eliminate duplicates Z: 10 16.801 1.877 0.270 0.884 1.000 0.556 C 1.696 10 residues pruned to eliminate duplicates Z: 11 14.003 1.932 0.279 0.759 0.900 0.500 CB 1.582 11 residues pruned to eliminate duplicates Z: 17 14.283 1.782 0.242 0.708 1.000 0.500 CB 1.336 21 residues pruned to eliminate duplicates Z: 12 14.603 1.638 0.493 0.896 1.000 0.545 CA 1.289 12 residues pruned to eliminate duplicates Z: 18 16.519 1.781 0.517 0.676 0.941 0.471 CB 1.339 16 residues pruned to eliminate duplicates Z: 19 15.785 1.739 0.397 0.644 0.944 0.778 CB 1.418 19 residues pruned to eliminate duplicates Z: 22 14.365 1.712 0.314 0.557 0.952 0.571 CB 1.384 22 residues pruned to eliminate duplicates Z: 6 5.057 1.790 0.495 0.340 0.800 0.600 CB 1.258 6 residues pruned to eliminate duplicates Z: 19 14.909 1.741 0.352 0.652 1.000 0.667 CB 1.295 19 residues pruned to eliminate duplicates Z: 10 15.920 1.973 0.235 0.804 1.000 0.889 CA 1.670 10 residues pruned to eliminate duplicates Z: 11 13.523 1.959 0.264 0.616 1.000 0.500 CB 1.548 11 residues pruned to eliminate duplicates Z: 11 12.803 1.933 0.148 0.753 1.000 0.500 CB 1.456 11 residues pruned to eliminate duplicates Z: 11 13.289 1.989 0.135 0.684 1.000 0.500 CB 1.572 11 residues pruned to eliminate duplicates Z: 10 17.784 1.955 0.479 0.695 1.000 0.333 CB 1.715 10 residues pruned to eliminate duplicates Z: 11 12.278 1.923 0.464 0.637 0.800 0.500 CB 1.516 11 residues pruned to eliminate duplicates Z: 8 20.213 2.126 0.607 0.792 1.000 0.429 CA 1.731 8 residues pruned to eliminate duplicates Z: 10 16.095 2.017 0.328 0.788 1.000 0.556 CB 1.555 10 residues pruned to eliminate duplicates Z: 9 19.345 2.180 0.363 0.770 1.000 0.750 CB 1.812 9 residues pruned to eliminate duplicates Z: 12 6.422 1.804 0.350 0.287 0.909 0.455 CB 1.112 16 residues pruned to eliminate duplicates Z: 6 3.026 1.285 0.318 0.498 1.000 0.600 N 0.800 6 residues pruned to eliminate duplicates Z: 12 5.280 1.793 0.279 0.560 0.636 0.455 CB 1.029 12 residues pruned to eliminate duplicates Z: 9 6.992 1.809 0.653 0.441 0.750 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 20 32.228 2.028 0.604 0.893 1.000 0.737 CB 1.631 20 residues pruned to eliminate duplicates Z: 18 20.873 1.996 0.768 0.707 0.882 0.706 CB 1.347 18 residues pruned to eliminate duplicates Z: 10 13.863 2.089 0.486 0.682 1.000 0.444 CB 1.259 10 residues pruned to eliminate duplicates Z: 16 26.667 2.069 0.846 0.716 1.000 0.533 CB 1.482 16 residues pruned to eliminate duplicates Z: 16 29.879 2.157 0.732 0.793 1.000 0.800 CA 1.596 16 residues pruned to eliminate duplicates Z: 18 21.015 1.998 0.656 0.724 0.882 0.588 CB 1.427 18 residues pruned to eliminate duplicates Z: 17 30.319 2.095 0.901 0.740 1.000 0.750 CA 1.535 17 residues pruned to eliminate duplicates Z: 17 28.592 2.031 0.827 0.780 1.000 0.438 CB 1.504 17 residues pruned to eliminate duplicates Z: 18 23.837 2.036 0.974 0.699 0.941 0.588 CB 1.274 18 residues pruned to eliminate duplicates Z: 20 27.575 1.988 0.849 0.722 1.000 0.737 CB 1.408 20 residues pruned to eliminate duplicates Z: 10 16.866 2.058 1.155 0.696 1.000 0.111 CB 1.060 10 residues pruned to eliminate duplicates Z: 21 31.045 2.027 0.964 0.829 0.950 0.550 CB 1.381 21 residues pruned to eliminate duplicates Z: 14 27.116 2.015 1.038 0.920 1.000 0.462 CB 1.289 14 residues pruned to eliminate duplicates Z: 10 21.962 1.868 0.974 0.834 1.000 0.889 CA 1.488 10 residues pruned to eliminate duplicates Z: 19 39.056 2.131 0.962 0.918 1.000 0.667 CB 1.553 19 residues pruned to eliminate duplicates Z: 15 26.336 1.958 1.171 0.845 0.929 0.500 CB 1.326 15 residues pruned to eliminate duplicates Z: 8 7.620 1.761 0.483 0.629 0.857 0.286 CB 1.139 8 residues pruned to eliminate duplicates Z: 10 15.634 1.872 0.680 0.792 0.889 0.667 CA 1.443 10 residues pruned to eliminate duplicates Z: 10 3.727 1.416 0.342 0.300 0.889 0.556 CB 0.920 Z: 8 5.343 1.634 0.265 0.448 0.714 0.429 O 1.443 9 residues pruned to eliminate duplicates Z: 7 3.758 1.564 0.403 0.525 0.667 0.500 C 1.023 7 residues pruned to eliminate duplicates Z: 8 6.403 1.798 0.319 0.453 0.714 0.429 CB 1.498 9 residues pruned to eliminate duplicates Z: 7 10.497 1.752 0.362 0.743 1.000 0.500 CB 1.445 7 residues pruned to eliminate duplicates Z: 9 3.884 1.489 -0.065 0.622 0.750 0.500 CB 1.173 6 residues pruned to eliminate duplicates Z: 7 2.571 1.594 0.147 0.474 0.667 0.167 CB 0.884 7 residues pruned to eliminate duplicates Z: 7 3.850 1.475 0.052 0.370 1.000 0.333 O 1.164 Z: 7 6.448 1.738 0.615 0.750 0.667 0.500 CB 1.125 Z: 8 12.120 1.696 0.687 0.859 1.000 0.429 CA 1.179 7 residues pruned to eliminate duplicates Z: 8 10.488 1.717 0.836 0.834 0.857 0.429 N 1.099 8 residues pruned to eliminate duplicates Z: 6 4.540 1.853 0.913 0.705 0.800 0.800 CB 0.594 6 residues pruned to eliminate duplicates Z: 11 9.815 1.634 0.615 0.672 0.900 0.400 CA 1.115 15 residues pruned to eliminate duplicates Z: 16 22.518 2.036 0.497 0.840 0.933 0.600 CB 1.525 16 residues pruned to eliminate duplicates Z: 7 2.020 1.526 0.780 0.136 0.500 0.333 N 0.955 7 residues pruned to eliminate duplicates Z: 15 25.979 2.186 0.684 0.764 0.929 0.643 CB 1.606 15 residues pruned to eliminate duplicates Z: 15 23.811 2.091 0.607 0.802 0.929 0.714 CB 1.566 15 residues pruned to eliminate duplicates Z: 19 21.359 2.015 0.907 0.614 0.833 0.333 CB 1.412 19 residues pruned to eliminate duplicates Z: 18 23.245 2.049 0.863 0.634 0.882 0.353 CB 1.477 18 residues pruned to eliminate duplicates Z: 15 28.829 2.136 0.877 0.768 1.000 0.357 CB 1.516 15 residues pruned to eliminate duplicates Z: 17 22.666 1.991 0.801 0.656 0.938 0.375 CB 1.458 17 residues pruned to eliminate duplicates Z: 21 21.014 1.938 0.884 0.589 0.850 0.450 CB 1.391 21 residues pruned to eliminate duplicates Z: 16 28.580 2.092 0.906 0.778 0.933 0.467 CB 1.551 16 residues pruned to eliminate duplicates Z: 20 16.840 1.894 0.651 0.598 0.842 0.368 CB 1.336 20 residues pruned to eliminate duplicates Z: 16 21.956 2.043 0.791 0.647 0.933 0.333 CA 1.448 16 residues pruned to eliminate duplicates Z: 17 17.453 2.009 0.722 0.637 0.812 0.188 CB 1.365 17 residues pruned to eliminate duplicates Z: 15 26.513 2.124 0.905 0.749 0.929 0.500 CB 1.510 15 residues pruned to eliminate duplicates Z: 16 30.472 2.057 1.018 0.766 1.000 0.400 CB 1.498 16 residues pruned to eliminate duplicates Z: 13 11.039 1.904 0.321 0.712 0.917 0.417 CB 1.140 13 residues pruned to eliminate duplicates Z: 13 9.854 1.903 0.228 0.570 0.917 0.583 CB 1.240 13 residues pruned to eliminate duplicates Z: 13 11.923 1.904 0.230 0.596 0.917 0.250 CB 1.462 13 residues pruned to eliminate duplicates Z: 20 26.818 1.915 0.569 0.868 1.000 0.632 CB 1.496 20 residues pruned to eliminate duplicates Z: 8 11.910 2.004 0.550 0.744 0.857 0.714 CB 1.359 8 residues pruned to eliminate duplicates Z: 13 12.487 1.852 0.547 0.701 0.833 0.333 N 1.257 13 residues pruned to eliminate duplicates Z: 21 16.688 1.723 0.492 0.777 0.900 0.550 CB 1.263 21 residues pruned to eliminate duplicates Z: 18 23.007 1.932 0.576 0.832 0.941 0.647 CA 1.462 18 residues pruned to eliminate duplicates Z: 20 25.057 1.911 0.860 0.843 0.895 0.579 CB 1.346 20 residues pruned to eliminate duplicates Z: 17 24.074 1.972 0.726 0.785 0.875 0.500 CA 1.574 17 residues pruned to eliminate duplicates Z: 11 12.990 1.731 0.712 0.628 1.000 0.600 CA 1.229 11 residues pruned to eliminate duplicates Z: 20 19.663 1.841 0.720 0.744 0.895 0.421 CB 1.280 20 residues pruned to eliminate duplicates Z: 20 22.466 1.835 0.658 0.813 0.947 0.421 CB 1.362 20 residues pruned to eliminate duplicates Z: 19 20.438 1.912 0.511 0.777 0.944 0.500 CA 1.383 19 residues pruned to eliminate duplicates Z: 17 21.811 1.941 0.657 0.765 0.875 0.438 CB 1.532 17 residues pruned to eliminate duplicates Z: 19 11.862 1.660 0.583 0.491 0.889 0.500 N 1.208 19 residues pruned to eliminate duplicates Z: 22 19.574 1.800 0.631 0.781 0.905 0.429 CB 1.255 22 residues pruned to eliminate duplicates Z: 10 4.812 1.735 0.477 0.602 0.778 0.111 CB 0.730 10 residues pruned to eliminate duplicates Z: 6 8.484 2.034 0.570 0.705 1.000 0.200 CB 0.986 5 residues pruned to eliminate duplicates Z: 8 5.909 1.856 0.658 0.813 0.857 0.571 CB 0.645 8 residues pruned to eliminate duplicates Z: 7 8.808 2.041 0.611 0.762 0.833 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 8 12.626 1.866 0.789 0.787 1.000 0.571 CB 1.111 6 residues pruned to eliminate duplicates Z: 9 14.480 1.867 0.816 0.823 1.000 0.250 CB 1.141 9 residues pruned to eliminate duplicates Z: 8 11.024 1.851 0.758 0.804 1.000 0.286 CB 0.982 8 residues pruned to eliminate duplicates Z: 20 15.668 1.889 0.576 0.545 0.895 0.474 CB 1.291 30 residues pruned to eliminate duplicates Z: 12 19.210 2.027 0.639 0.700 1.000 0.818 N 1.454 12 residues pruned to eliminate duplicates Z: 9 18.340 2.082 0.708 0.855 1.000 1.000 CB 1.346 9 residues pruned to eliminate duplicates Z: 22 14.413 1.927 0.443 0.507 0.810 0.476 CB 1.388 22 residues pruned to eliminate duplicates Z: 9 12.547 2.098 0.298 0.744 0.875 0.500 CB 1.498 9 residues pruned to eliminate duplicates Z: 20 15.854 2.023 0.517 0.499 0.789 0.316 CB 1.502 20 residues pruned to eliminate duplicates Z: 20 10.600 1.905 0.388 0.451 0.737 0.579 CB 1.312 20 residues pruned to eliminate duplicates Z: 20 12.919 1.846 0.515 0.432 0.842 0.368 CB 1.350 20 residues pruned to eliminate duplicates Z: 20 17.105 1.979 0.561 0.458 0.842 0.421 CB 1.576 20 residues pruned to eliminate duplicates Z: 11 5.435 1.502 0.659 0.357 0.900 0.300 CA 0.895 11 residues pruned to eliminate duplicates Z: 19 15.874 1.999 0.488 0.568 0.889 0.500 CB 1.325 19 residues pruned to eliminate duplicates Z: 18 14.077 1.958 0.624 0.529 0.824 0.353 CB 1.267 17 residues pruned to eliminate duplicates Z: 6 5.334 1.411 0.522 0.553 1.000 0.400 CA 1.055 6 residues pruned to eliminate duplicates Z: 10 8.702 1.924 0.185 0.411 0.889 0.333 N 1.571 10 residues pruned to eliminate duplicates Z: 22 13.261 1.988 0.501 0.471 0.714 0.238 N 1.398 20 residues pruned to eliminate duplicates Z: 6 2.523 1.884 0.520 0.296 0.400 0.000 N 1.239 6 residues pruned to eliminate duplicates Z: 13 16.770 1.902 0.296 0.846 1.000 0.667 CB 1.458 13 residues pruned to eliminate duplicates Z: 8 13.007 1.958 0.277 0.845 1.000 0.714 CA 1.462 8 residues pruned to eliminate duplicates Z: 8 9.537 1.950 0.148 0.618 1.000 0.714 CB 1.441 8 residues pruned to eliminate duplicates Z: 7 11.550 2.031 0.236 0.711 1.000 0.833 CB 1.551 7 residues pruned to eliminate duplicates Z: 15 11.875 1.863 0.381 0.652 0.786 0.643 CB 1.364 15 residues pruned to eliminate duplicates Z: 21 12.928 1.874 0.146 0.612 0.850 0.500 CA 1.424 21 residues pruned to eliminate duplicates Z: 17 30.216 2.101 0.533 0.902 1.000 0.750 CA 1.672 17 residues pruned to eliminate duplicates Z: 21 24.896 1.986 0.449 0.804 0.950 0.650 CB 1.561 21 residues pruned to eliminate duplicates Z: 21 24.980 2.001 0.535 0.819 0.900 0.750 CB 1.532 21 residues pruned to eliminate duplicates Z: 12 23.805 2.081 0.707 0.727 1.000 0.636 CA 1.646 12 residues pruned to eliminate duplicates Z: 12 20.466 2.177 0.532 0.741 0.909 0.727 N 1.640 12 residues pruned to eliminate duplicates Z: 13 16.501 2.048 0.526 0.680 0.833 0.833 CA 1.549 13 residues pruned to eliminate duplicates Z: 13 20.169 1.995 0.682 0.761 0.917 0.750 N 1.500 13 residues pruned to eliminate duplicates Z: 13 13.412 1.987 0.651 0.576 0.833 0.583 N 1.316 13 residues pruned to eliminate duplicates Z: 18 30.291 2.150 0.554 0.824 1.000 0.765 CB 1.660 18 residues pruned to eliminate duplicates Z: 20 20.633 2.032 0.642 0.739 0.842 0.684 CB 1.360 20 residues pruned to eliminate duplicates Z: 12 23.497 2.040 0.922 0.829 0.909 0.727 CA 1.495 11 residues pruned to eliminate duplicates Z: 13 23.173 1.884 0.900 0.817 0.917 0.417 CA 1.547 13 residues pruned to eliminate duplicates Z: 13 6.854 2.028 0.228 0.315 0.750 0.500 N 1.299 14 residues pruned to eliminate duplicates Z: 6 5.709 1.934 0.086 0.395 1.000 0.600 N 1.359 6 residues pruned to eliminate duplicates Z: 11 3.903 1.894 0.121 0.265 0.600 0.400 CB 1.266 11 residues pruned to eliminate duplicates Z: 10 6.184 1.962 0.156 0.345 0.778 0.444 N 1.383 10 residues pruned to eliminate duplicates Z: 9 2.695 1.931 0.277 0.326 0.625 0.375 N 0.749 9 residues pruned to eliminate duplicates Z: 19 14.778 1.943 0.507 0.445 0.889 0.611 CB 1.416 23 residues pruned to eliminate duplicates Z: 15 11.066 1.994 0.417 0.613 0.857 0.643 CB 1.097 15 residues pruned to eliminate duplicates Z: 19 17.305 2.056 0.444 0.607 0.944 0.722 CB 1.315 19 residues pruned to eliminate duplicates Z: 16 9.146 1.927 0.469 0.299 0.733 0.600 CB 1.424 16 residues pruned to eliminate duplicates Z: 12 15.865 1.994 0.817 0.762 1.000 0.818 CB 1.046 12 residues pruned to eliminate duplicates Z: 12 14.279 1.991 0.645 0.801 1.000 0.545 CB 1.010 12 residues pruned to eliminate duplicates Z: 9 9.870 1.955 0.530 0.780 0.875 0.625 CB 1.042 9 residues pruned to eliminate duplicates Z: 12 14.448 1.991 0.625 0.784 1.000 0.727 CB 1.049 12 residues pruned to eliminate duplicates Z: 13 10.352 1.943 0.337 0.688 0.917 0.750 CB 1.056 13 residues pruned to eliminate duplicates Z: 12 11.385 1.775 0.688 0.692 0.909 0.636 CB 1.058 12 residues pruned to eliminate duplicates Z: 6 6.718 1.831 1.164 0.596 0.800 0.600 CB 0.865 6 residues pruned to eliminate duplicates Z: 16 10.842 1.833 0.644 0.623 0.933 0.600 CB 0.887 16 residues pruned to eliminate duplicates Z: 6 2.530 1.125 0.949 0.439 1.000 0.800 N 0.550 Z: 8 4.529 1.487 0.344 0.450 0.857 0.429 CA 1.052 8 residues pruned to eliminate duplicates Z: 20 14.914 1.823 0.692 0.372 1.000 0.632 CB 1.272 16 residues pruned to eliminate duplicates Z: 7 7.098 1.539 0.838 0.435 1.000 0.667 CA 1.095 7 residues pruned to eliminate duplicates Z: 7 5.415 1.440 0.679 0.489 1.000 0.833 CA 0.924 6 residues pruned to eliminate duplicates 278 residues left after pruning, divided into chains as follows: A: 17 B: 6 C: 6 D: 9 E: 8 F: 11 G: 14 H: 9 I: 18 J: 11 K: 20 L: 11 M: 11 N: 19 O: 9 P: 23 Q: 21 R: 22 S: 21 T: 12 CC for partial structure against native data = 22.87 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 7 used as input for final density modification = 0.300, Contrast = 0.447, Connect. = 0.647 for dens.mod. cycle 1 = 0.303, Contrast = 0.509, Connect. = 0.674 for dens.mod. cycle 2 = 0.305, Contrast = 0.570, Connect. = 0.712 for dens.mod. cycle 3 = 0.304, Contrast = 0.564, Connect. = 0.716 for dens.mod. cycle 4 = 0.305, Contrast = 0.565, Connect. = 0.721 for dens.mod. cycle 5 = 0.304, Contrast = 0.562, Connect. = 0.724 for dens.mod. cycle 6 = 0.305, Contrast = 0.562, Connect. = 0.727 for dens.mod. cycle 7 = 0.305, Contrast = 0.562, Connect. = 0.730 for dens.mod. cycle 8 = 0.305, Contrast = 0.562, Connect. = 0.732 for dens.mod. cycle 9 = 0.305, Contrast = 0.562, Connect. = 0.733 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.11 - 4.01 - 3.49 - 3.16 - 2.93 - 2.75 - 2.61 - 2.49 - 2.36 - 2.21 0.672 0.703 0.672 0.645 0.637 0.603 0.574 0.559 0.501 0.426 0.902 0.887 0.838 0.821 0.813 0.780 0.757 0.739 0.679 0.600 N 3387 3392 3373 3409 3368 3432 3321 3311 3592 3125 Estimated mean FOM = 0.600 Pseudo-free CC = 62.78 % Best trace (cycle 7 with CC 26.69%) was saved as ./2a9v-2.2-parrot-hancs/2a9v-2.2-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 33.3 - FFTs and peak-searches 76.8 - Sphere of influence 2.2 - Rest of density modification 0.0 - Alpha-helix search 8239.1 - Tripeptide search 16615.5 - Chain tracing 0.0 - NCS analysis 139.9 - B-value refinement for trace 1.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:37:19 Total time: 25109.26 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 422.36 Used memory is bytes: 50155328