null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:57:49 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: ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.ins Phases from ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.phi Native data from ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.hkl Listing output to ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.lst Phases output to ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.phs Poly-Ala trace output to ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 21657 Reflections read from file ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.phi 21657 Reflections read from file ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.hkl 21657 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000128h^2 -0.000151k^2 +0.000286l^2 +0.000000kl +0.000319hl +0.000000hk 2420 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 49 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|> = 0.725 = 0.300, Contrast = 0.295, Connect. = 0.562 for dens.mod. cycle 1 = 0.300, Contrast = 0.355, Connect. = 0.581 for dens.mod. cycle 2 = 0.300, Contrast = 0.432, Connect. = 0.627 for dens.mod. cycle 3 = 0.300, Contrast = 0.459, Connect. = 0.641 for dens.mod. cycle 4 = 0.300, Contrast = 0.476, Connect. = 0.650 for dens.mod. cycle 5 = 0.300, Contrast = 0.489, Connect. = 0.656 for dens.mod. cycle 6 = 0.300, Contrast = 0.498, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.505, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.510, Connect. = 0.665 for dens.mod. cycle 9 = 0.300, Contrast = 0.514, Connect. = 0.666 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2422 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 737 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.761 1.661 0.265 0.759 0.800 0.800 CB 1.006 B: 6 3.232 1.659 0.111 0.769 0.600 0.200 CB 1.030 6 residues pruned to eliminate duplicates C: 11 6.486 1.350 0.413 0.793 0.900 0.500 CB 0.924 D: 6 3.142 1.671 0.185 0.269 0.800 0.600 CB 1.153 E: 6 4.711 1.636 0.023 0.650 1.000 0.600 CB 1.095 F: 8 2.795 1.553 0.116 0.266 0.714 0.286 N 1.114 G: 6 4.513 1.683 0.244 0.350 1.000 0.400 CB 1.134 H: 7 6.637 1.485 1.352 0.749 0.667 0.667 N 0.932 I: 7 2.446 1.389 0.344 0.402 0.667 0.500 CB 0.889 J: 9 8.056 1.658 0.265 0.790 1.000 0.750 CB 1.053 K: 14 4.195 1.439 0.488 0.186 0.692 0.308 N 1.144 6 1.124 1.575 0.377 0.100 0.400 0.200 CB 0.966 ? L: 7 7.989 1.726 0.133 0.759 1.000 0.500 CB 1.325 7 residues pruned to eliminate duplicates M: 20 9.687 1.635 0.299 0.594 0.842 0.579 CB 1.135 N: 7 2.763 1.604 0.375 0.234 0.667 0.333 N 1.045 O: 9 2.642 1.516 0.108 0.276 0.625 0.250 CB 1.146 P: 12 4.212 1.433 0.356 0.213 0.818 0.545 N 1.120 8 residues pruned to eliminate duplicates Q: 7 3.906 1.520 0.434 0.283 0.833 0.500 CB 1.121 R: 6 3.790 1.678 0.194 0.344 0.800 0.600 N 1.252 S: 7 4.796 1.807 0.157 0.857 0.833 0.833 CB 0.828 7 residues pruned to eliminate duplicates T: 8 3.920 1.562 0.619 0.438 0.714 0.571 CB 0.874 U: 12 5.959 1.586 0.312 0.350 0.818 0.364 CB 1.242 9 residues pruned to eliminate duplicates V: 15 6.922 1.598 0.381 0.841 0.857 0.714 CB 0.729 16 residues pruned to eliminate duplicates W: 7 2.058 1.640 0.038 0.312 0.667 0.333 CB 0.911 X: 14 4.132 1.595 0.540 0.205 0.615 0.308 CB 1.074 Y: 6 3.299 1.514 0.128 0.402 0.800 0.600 N 1.197 Z: 14 5.737 1.439 0.371 0.355 0.923 0.385 CB 1.021 Z: 6 3.430 1.517 0.785 0.581 0.800 0.800 CB 0.655 Z: 6 6.088 1.623 0.652 0.357 1.000 0.800 CB 1.185 Z: 7 4.016 1.381 0.551 0.455 0.667 0.667 CB 1.202 Z: 6 4.796 1.129 0.718 0.701 1.000 0.600 N 0.921 Z: 8 4.260 1.556 0.423 0.325 0.714 0.429 CB 1.233 Z: 13 3.753 1.485 0.228 0.340 0.667 0.417 O 1.061 Z: 6 2.148 1.416 0.295 0.232 0.800 0.200 N 0.895 Z: 7 2.952 1.520 0.657 0.741 1.000 0.667 CB 0.386 7 residues pruned to eliminate duplicates Z: 11 2.286 1.333 0.115 0.293 0.700 0.300 CB 0.876 Z: 10 3.883 1.513 0.102 0.392 0.889 0.667 CB 0.980 Z: 6 4.068 1.453 0.516 0.748 0.600 0.600 N 1.103 Z: 9 4.838 1.551 0.597 0.259 0.750 0.375 N 1.213 Z: 6 3.344 1.587 -0.039 0.293 1.000 0.600 CB 1.236 Z: 10 2.081 1.285 0.212 0.218 0.778 0.333 CB 0.797 Z: 6 4.016 1.699 0.501 0.784 1.000 0.800 CB 0.549 Z: 6 3.500 1.632 -0.003 0.650 0.800 0.800 CB 1.045 Z: 8 5.421 1.330 0.491 0.760 0.857 0.571 O 0.957 8 residues pruned to eliminate duplicates Z: 6 4.026 1.580 0.431 0.469 0.800 0.400 CB 1.027 Z: 8 5.238 1.422 0.290 0.481 1.000 0.857 CB 1.100 Z: 6 2.069 1.427 0.712 0.330 0.800 0.400 CB 0.570 Z: 14 5.450 1.147 0.565 0.709 0.769 0.538 O 0.905 Z: 12 10.006 1.695 0.519 0.540 0.818 0.545 CB 1.377 12 residues pruned to eliminate duplicates Z: 11 4.156 1.392 0.210 0.371 0.900 0.500 CB 0.995 Z: 6 4.302 1.435 0.416 0.676 0.800 0.600 O 1.007 Z: 9 4.046 1.412 0.197 0.511 0.875 0.375 N 0.957 Z: 6 8.920 1.426 0.716 0.866 1.000 1.000 O 1.194 Z: 9 4.463 1.511 0.770 0.231 0.750 0.625 CB 1.075 Z: 6 3.416 1.444 0.382 0.467 0.600 0.600 N 1.319 Z: 7 3.439 1.322 -0.016 0.623 1.000 0.667 N 0.961 Z: 6 3.754 1.553 -0.025 0.433 1.000 0.400 O 1.189 Z: 8 5.966 1.466 0.358 0.436 1.000 0.571 CB 1.210 Z: 9 3.443 1.434 0.560 0.436 0.750 0.500 O 0.775 Z: 6 4.573 1.495 0.398 0.836 1.000 0.800 CB 0.733 6 0.783 1.369 0.033 0.236 0.400 0.400 O 0.841 ? Z: 11 8.787 1.682 0.399 0.850 0.800 0.700 CB 1.093 11 residues pruned to eliminate duplicates Z: 9 3.598 1.509 0.178 0.503 0.750 0.375 CB 0.952 Z: 6 3.995 1.613 0.487 0.381 0.600 0.400 N 1.409 Z: 6 5.083 1.397 0.617 0.668 0.800 0.400 N 1.077 Z: 6 2.712 1.549 0.347 0.299 0.600 0.600 CB 1.212 Z: 6 4.870 1.686 0.498 0.571 0.600 0.400 CB 1.343 Z: 10 5.502 1.442 0.757 0.363 0.667 0.556 N 1.259 Z: 8 3.527 1.413 0.017 0.473 0.857 0.571 CB 1.113 6 1.959 1.395 -0.075 0.289 0.800 0.600 O 1.076 ? Z: 6 2.890 1.202 0.412 0.621 0.800 0.400 N 0.849 Z: 10 4.524 1.316 0.372 0.514 0.778 0.778 N 1.059 Z: 8 4.285 1.674 -0.030 0.667 1.000 0.429 CB 0.854 14 residues pruned to eliminate duplicates Z: 6 3.239 1.149 0.589 0.593 1.000 0.800 N 0.726 Z: 6 4.130 1.602 0.042 0.523 1.000 0.400 CB 1.081 Z: 7 2.779 1.248 0.286 0.337 0.833 0.500 N 1.014 Z: 6 3.754 1.704 0.646 0.772 1.000 0.800 CB 0.470 Z: 6 2.911 1.285 0.723 0.426 0.600 0.400 O 1.058 Z: 6 2.420 1.200 0.326 0.392 1.000 0.400 O 0.763 Z: 11 5.616 1.451 0.379 0.475 0.800 0.200 CB 1.138 Z: 6 5.055 1.457 0.386 0.568 0.800 0.400 N 1.310 Z: 9 4.265 1.522 1.180 0.378 0.500 0.375 N 1.035 Z: 8 4.118 1.195 0.511 0.490 0.857 0.714 O 1.016 Z: 7 5.696 1.484 0.452 0.543 0.833 0.500 N 1.242 Z: 9 2.276 1.202 0.626 0.226 0.625 0.250 N 0.907 8 1.863 1.323 0.406 0.208 0.571 0.429 CB 0.935 ? Z: 11 3.209 1.560 0.388 0.303 0.600 0.500 CB 0.973 6 residues pruned to eliminate duplicates Z: 9 2.072 1.383 0.506 0.252 0.625 0.375 CB 0.748 Z: 7 4.513 1.559 0.334 0.748 0.833 0.833 CB 0.852 Z: 8 2.636 1.415 0.145 0.335 0.714 0.571 CB 1.031 Z: 10 4.589 1.518 0.575 0.722 0.667 0.444 CB 0.785 Z: 14 6.964 1.470 0.721 0.462 0.769 0.538 N 1.032 Z: 6 2.852 1.192 0.046 0.476 1.000 0.600 O 1.048 Z: 9 4.528 1.379 -0.044 0.489 1.000 0.500 O 1.228 Z: 8 3.739 1.434 0.569 0.284 0.714 0.286 O 1.122 Z: 6 2.457 1.344 0.098 0.443 0.800 0.600 CB 0.987 Z: 6 3.333 1.429 0.085 0.638 0.800 0.400 N 1.057 6 1.603 1.243 0.347 0.431 0.800 0.400 CB 0.575 ? Z: 6 3.242 1.411 0.422 0.330 0.800 0.600 N 1.089 Z: 6 2.488 1.324 0.354 0.273 0.800 0.800 CB 1.003 6 1.715 1.307 0.445 0.318 0.800 0.600 CB 0.621 ? Z: 11 4.950 1.393 0.501 0.394 0.800 0.400 N 1.047 8 1.596 1.137 0.180 0.254 0.714 0.571 O 0.836 ? Z: 6 4.039 1.519 0.752 0.488 0.600 0.600 N 1.145 Z: 11 7.856 1.369 0.602 0.656 0.900 0.500 N 1.089 6 residues pruned to eliminate duplicates Z: 7 2.982 1.363 0.466 0.366 0.667 0.333 N 1.055 6 1.865 1.227 0.433 0.381 0.600 0.400 CB 0.897 ? Z: 8 5.526 1.355 0.577 0.760 0.857 0.429 CB 0.905 Z: 6 3.355 1.465 0.642 0.321 0.600 0.600 O 1.266 Z: 6 9.079 1.514 0.583 0.832 1.000 0.800 CB 1.271 3 residues pruned to eliminate duplicates Z: 6 3.044 1.241 0.412 0.557 0.800 0.400 CB 0.920 Z: 9 3.107 1.378 0.300 0.316 0.625 0.250 O 1.203 Z: 8 2.828 1.466 0.040 0.358 0.714 0.571 N 1.143 Z: 19 4.410 1.582 0.237 0.405 0.667 0.278 CB 0.881 Z: 6 3.223 1.331 0.360 0.806 0.800 0.600 CB 0.762 Z: 8 7.268 1.461 0.523 0.857 1.000 0.714 CB 0.909 Z: 7 2.912 1.161 0.567 0.688 0.667 0.500 CB 0.825 7 1.280 1.197 0.239 0.229 0.667 0.500 O 0.726 ? Z: 9 10.100 1.454 1.059 0.662 0.875 0.375 CB 1.173 6 1.522 1.606 0.416 0.148 0.400 0.200 CB 1.155 ? Z: 6 2.697 1.445 -0.079 0.394 1.000 0.400 O 1.014 Z: 7 8.297 1.420 0.812 0.809 1.000 0.833 N 1.006 6 1.071 1.182 0.157 0.297 0.800 0.600 CB 0.549 ? Z: 7 2.659 1.522 0.475 0.323 0.500 0.500 O 1.175 6 residues pruned to eliminate duplicates Z: 7 3.349 1.438 0.234 0.348 0.833 0.667 CB 1.090 Z: 7 4.143 1.504 0.418 0.364 0.833 0.333 CB 1.101 Z: 11 3.399 1.276 0.275 0.307 0.900 0.700 N 0.910 Z: 6 6.031 1.412 0.760 0.647 0.800 0.600 N 1.183 6 residues pruned to eliminate duplicates Z: 7 4.445 1.702 0.229 0.521 0.833 0.333 CB 1.020 Z: 7 2.977 1.315 0.256 0.462 0.833 0.500 N 0.918 Z: 7 2.961 1.360 0.228 0.429 0.833 0.500 CB 0.936 7 1.972 1.245 0.369 0.251 1.000 0.500 CB 0.629 ? Z: 7 4.843 1.423 1.155 0.250 1.000 0.500 CB 0.860 Z: 6 3.131 1.416 0.305 0.309 0.800 0.600 O 1.171 Z: 8 2.340 1.389 0.447 0.179 0.857 0.143 CB 0.756 7 1.530 1.565 0.122 0.365 0.333 0.167 N 1.234 ? Z: 11 3.260 1.428 0.488 0.377 0.800 0.300 CB 0.692 Z: 6 5.132 1.442 0.477 0.629 0.800 0.400 N 1.193 Z: 7 4.106 1.422 0.568 0.363 0.833 0.333 CB 1.046 Z: 6 4.012 1.298 0.872 0.470 0.800 0.600 N 0.952 Z: 7 2.728 1.471 0.086 0.276 0.667 0.333 N 1.347 Z: 11 3.616 1.327 0.494 0.305 0.600 0.400 CB 1.194 Z: 8 3.547 1.476 0.165 0.389 0.714 0.571 CB 1.228 Z: 6 3.284 1.219 0.088 0.826 1.000 1.000 CB 0.835 Z: 7 2.473 1.361 -0.082 0.486 0.667 0.333 CB 1.229 Z: 6 2.226 1.351 0.422 0.456 0.600 0.200 N 0.903 Z: 7 7.127 1.537 0.388 0.848 1.000 0.833 CB 1.011 8 residues pruned to eliminate duplicates Z: 6 2.066 1.287 0.240 0.441 0.800 0.600 CB 0.769 Z: 9 4.227 1.580 0.274 0.401 0.750 0.625 N 1.099 6 residues pruned to eliminate duplicates Z: 9 4.588 1.555 0.341 0.413 0.875 0.375 CB 0.973 Z: 7 2.876 1.424 0.303 0.383 0.667 0.500 N 1.075 Z: 6 3.125 1.337 0.367 0.478 0.800 0.600 CB 0.978 Z: 10 4.173 1.275 0.465 0.600 0.778 0.556 CB 0.870 6 1.574 1.183 0.551 0.167 0.600 0.600 CB 0.958 ? Z: 7 4.178 1.384 0.316 0.484 0.833 0.667 N 1.142 Z: 10 3.337 1.397 0.244 0.382 0.667 0.444 N 1.088 Z: 7 2.320 1.496 -0.091 0.397 0.667 0.333 N 1.165 Z: 7 3.602 1.606 0.355 0.509 0.667 0.667 CB 1.005 Z: 8 2.137 1.308 0.358 0.248 0.571 0.571 N 1.063 Z: 6 3.244 1.330 0.197 0.721 0.800 0.800 N 0.933 7 1.912 1.469 0.481 0.296 0.500 0.333 CB 0.902 ? Z: 6 2.873 1.314 0.238 0.284 1.000 0.800 C 1.008 Z: 8 2.068 1.404 0.488 0.214 0.571 0.429 CB 0.917 Z: 6 4.474 1.461 0.535 0.473 0.800 0.600 CB 1.147 300 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 7 D: 7 E: 6 F: 7 G: 6 H: 6 I: 8 J: 14 K: 19 L: 8 M: 9 N: 6 O: 8 P: 6 Q: 6 R: 11 S: 8 T: 7 U: 14 V: 6 W: 11 X: 8 Y: 10 Z: 16 Z: 8 Z: 9 Z: 7 Z: 6 Z: 6 Z: 6 Z: 6 Z: 6 Z: 9 Z: 6 CC for partial structure against native data = 14.02 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.357, Connect. = 0.558 for dens.mod. cycle 1 = 0.300, Contrast = 0.424, Connect. = 0.581 for dens.mod. cycle 2 = 0.300, Contrast = 0.496, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.517, Connect. = 0.643 for dens.mod. cycle 4 = 0.300, Contrast = 0.530, Connect. = 0.652 for dens.mod. cycle 5 = 0.300, Contrast = 0.538, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.546, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2481 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 685 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.171 1.737 0.113 0.833 0.833 0.667 CB 1.173 B: 8 8.699 1.627 0.617 0.848 1.000 0.714 CB 0.927 C: 8 8.083 1.625 0.780 0.799 0.857 0.714 CB 0.949 8 residues pruned to eliminate duplicates D: 10 6.305 1.672 0.286 0.840 1.000 0.778 CB 0.729 E: 10 5.782 1.563 0.434 0.443 0.778 0.444 N 1.173 F: 7 2.121 1.681 0.085 0.348 0.500 0.500 CB 1.120 G: 7 7.146 1.637 0.616 0.873 0.667 0.667 N 1.205 8 residues pruned to eliminate duplicates H: 8 3.141 1.408 0.071 0.659 0.714 0.571 CB 0.952 6 residues pruned to eliminate duplicates I: 6 4.170 1.565 0.571 0.387 0.800 0.800 N 1.068 J: 10 6.190 1.459 0.194 0.830 0.889 0.778 CB 1.002 6 residues pruned to eliminate duplicates K: 13 3.626 1.726 0.132 0.372 0.750 0.333 CB 0.819 L: 9 3.788 1.677 0.456 0.208 0.625 0.250 CB 1.240 M: 7 3.950 1.758 0.427 0.667 0.667 0.500 CB 0.826 N: 10 6.806 1.700 0.146 0.751 0.778 0.667 CB 1.197 O: 12 4.969 1.755 0.222 0.458 0.727 0.273 CB 1.003 10 residues pruned to eliminate duplicates P: 12 4.965 1.438 0.609 0.253 0.818 0.455 N 1.050 Q: 7 2.933 1.583 0.273 0.223 0.833 0.333 CB 0.986 R: 9 4.484 1.702 0.281 0.259 0.750 0.500 N 1.278 S: 10 3.392 1.350 0.476 0.357 0.667 0.556 N 0.993 T: 8 8.266 1.592 0.547 0.602 1.000 0.429 CB 1.152 U: 8 14.948 1.834 0.532 0.782 1.000 0.429 O 1.568 10 residues pruned to eliminate duplicates V: 9 8.172 1.605 0.311 0.762 0.875 0.625 O 1.244 W: 7 5.083 1.668 0.700 0.852 1.000 1.000 CB 0.541 X: 10 13.367 1.746 0.854 0.799 0.889 0.556 CB 1.192 8 residues pruned to eliminate duplicates Y: 13 4.621 1.619 0.036 0.353 0.750 0.583 O 1.243 6 1.376 1.724 0.395 0.100 0.600 0.200 CB 0.710 ? Z: 8 9.140 1.668 0.446 0.857 1.000 0.857 CB 1.055 Z: 7 5.823 1.803 0.176 0.762 0.833 0.667 CB 1.066 Z: 11 3.656 1.652 0.040 0.323 0.800 0.300 N 1.022 Z: 9 3.710 1.497 0.437 0.416 0.625 0.125 CB 1.064 Z: 13 4.640 1.687 0.056 0.337 0.750 0.417 N 1.197 Z: 6 3.584 1.543 0.318 0.618 0.600 0.400 N 1.175 Z: 6 2.372 1.651 0.101 0.297 0.600 0.600 N 1.220 Z: 7 4.238 1.503 0.690 0.365 0.667 0.333 CB 1.181 6 0.926 1.522 0.048 0.299 0.400 0.400 CB 0.813 ? Z: 7 6.687 1.475 0.662 0.741 0.833 0.667 N 1.077 Z: 6 2.163 1.622 0.279 0.211 0.800 0.400 CB 0.819 Z: 6 3.039 1.232 0.142 0.646 1.000 0.800 N 0.843 Z: 9 4.435 1.652 0.428 0.268 0.625 0.625 O 1.385 6 residues pruned to eliminate duplicates Z: 8 3.061 1.409 0.275 0.339 0.857 0.286 N 0.895 Z: 13 12.666 1.878 0.479 0.887 0.917 0.833 CB 1.035 Z: 8 3.026 1.635 -0.119 0.502 0.714 0.429 CB 1.110 12 residues pruned to eliminate duplicates Z: 10 7.318 1.527 0.498 0.838 1.000 0.778 CB 0.797 7 residues pruned to eliminate duplicates 7 1.710 1.517 0.391 0.373 0.500 0.333 CB 0.758 ? Z: 13 2.749 1.463 0.324 0.139 0.583 0.417 CB 1.098 Z: 9 4.161 1.610 0.179 0.311 0.750 0.500 CB 1.275 Z: 7 3.569 1.668 0.208 0.302 0.667 0.333 O 1.352 6 residues pruned to eliminate duplicates Z: 11 4.488 1.464 0.271 0.356 0.800 0.600 N 1.113 Z: 9 4.364 1.525 0.217 0.754 0.875 0.750 CB 0.758 9 residues pruned to eliminate duplicates Z: 7 2.963 1.453 0.149 0.356 0.833 0.333 N 1.016 Z: 11 7.115 1.677 0.618 0.342 0.800 0.700 CB 1.232 Z: 12 3.278 1.608 0.405 0.205 0.545 0.273 CB 1.138 Z: 7 4.115 1.359 0.155 0.606 0.833 0.833 O 1.160 Z: 6 3.627 1.365 0.514 0.478 0.800 0.600 O 1.003 Z: 8 3.469 1.631 -0.252 0.562 0.857 0.571 N 1.181 Z: 6 4.081 1.605 -0.015 0.608 0.800 0.800 N 1.303 7 residues pruned to eliminate duplicates Z: 6 2.818 1.637 -0.008 0.397 0.800 0.600 CB 1.082 Z: 8 5.845 1.587 0.375 0.408 0.857 0.714 CB 1.302 Z: 6 3.648 1.695 0.477 0.590 0.800 0.600 CB 0.747 Z: 14 3.359 1.500 0.212 0.228 0.769 0.231 CB 0.915 Z: 6 2.034 1.556 -0.250 0.369 0.800 0.600 CB 1.122 Z: 7 6.503 1.731 -0.030 0.728 1.000 0.500 CB 1.288 Z: 6 4.388 1.441 0.297 0.718 1.000 0.600 N 0.862 Z: 10 6.086 1.560 0.173 0.762 0.778 0.444 CB 1.130 Z: 10 7.627 1.667 0.611 0.598 0.778 0.556 CB 1.109 Z: 6 2.091 1.479 0.398 0.299 0.600 0.600 CB 0.943 Z: 6 4.848 1.519 0.288 0.650 0.800 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 8 2.279 1.489 0.409 0.208 0.571 0.286 CB 1.015 Z: 8 5.715 1.601 0.220 0.839 0.857 0.714 CB 0.964 Z: 6 2.964 1.639 0.339 0.204 0.600 0.200 CB 1.430 Z: 12 5.664 1.595 0.305 0.432 0.727 0.545 CB 1.210 Z: 6 2.327 1.541 0.528 0.375 0.400 0.200 N 1.262 Z: 10 4.310 1.665 0.155 0.461 0.667 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 8 5.683 1.644 0.341 0.797 0.857 0.714 CB 0.876 Z: 6 2.651 1.484 0.000 0.387 1.000 0.600 O 0.901 Z: 6 2.747 1.543 0.465 0.288 0.600 0.600 CB 1.149 Z: 9 3.809 1.427 0.094 0.494 1.000 0.625 N 0.868 Z: 9 5.597 1.571 0.173 0.803 1.000 0.875 CB 0.824 9 residues pruned to eliminate duplicates Z: 11 3.900 1.462 0.119 0.635 0.700 0.500 O 0.949 11 residues pruned to eliminate duplicates Z: 9 5.324 1.601 0.237 0.451 0.750 0.375 CB 1.332 13 residues pruned to eliminate duplicates 7 1.661 1.392 0.183 0.230 0.833 0.500 N 0.677 ? Z: 6 2.386 0.912 0.845 0.771 0.800 0.600 CB 0.624 Z: 14 4.016 1.450 0.388 0.339 0.769 0.462 N 0.857 Z: 7 3.586 1.519 0.238 0.237 0.833 0.500 O 1.267 Z: 6 5.616 1.569 0.360 0.683 0.800 0.400 N 1.244 Z: 13 11.215 1.877 0.210 0.769 0.833 0.667 O 1.348 13 residues pruned to eliminate duplicates Z: 8 5.228 1.571 0.615 0.808 0.857 0.571 CB 0.695 8 residues pruned to eliminate duplicates Z: 6 3.344 1.542 0.261 0.443 0.600 0.400 O 1.358 Z: 9 6.373 1.656 0.285 0.776 1.000 0.500 CB 0.830 8 residues pruned to eliminate duplicates Z: 6 3.579 1.524 0.398 0.680 0.800 0.800 CB 0.796 Z: 7 7.339 1.757 0.196 0.719 1.000 0.833 CB 1.169 Z: 6 6.383 1.587 0.136 0.777 1.000 0.800 N 1.241 Z: 6 5.229 1.517 0.305 0.583 0.800 0.600 CB 1.364 Z: 12 7.928 1.490 0.206 0.778 1.000 0.636 O 1.041 10 residues pruned to eliminate duplicates Z: 8 2.884 1.444 0.361 0.257 0.714 0.429 N 1.027 Z: 7 2.378 1.428 -0.037 0.490 0.833 0.500 CB 0.856 Z: 8 4.175 1.392 0.585 0.313 0.714 0.429 N 1.232 8 residues pruned to eliminate duplicates Z: 7 3.549 1.336 0.852 0.247 0.667 0.500 N 1.177 Z: 10 6.388 1.581 0.127 0.443 1.000 0.444 CB 1.268 Z: 13 6.296 1.504 0.688 0.460 0.750 0.500 CB 0.994 Z: 6 3.720 1.429 0.761 0.803 0.800 0.600 CB 0.634 6 residues pruned to eliminate duplicates Z: 6 4.212 1.744 0.068 0.408 0.800 0.400 CB 1.392 6 1.338 1.296 0.190 0.299 0.600 0.400 O 0.809 ? Z: 8 4.397 1.594 0.390 0.300 0.857 0.571 N 1.093 Z: 15 4.566 1.352 0.893 0.153 0.643 0.357 N 1.135 Z: 7 3.950 1.507 0.696 0.256 0.667 0.500 N 1.251 Z: 10 5.338 1.739 0.174 0.420 0.889 0.556 N 1.066 Z: 7 2.577 1.308 0.506 0.281 0.833 0.333 CB 0.820 10 1.805 1.392 0.066 0.384 0.667 0.444 CB 0.688 ? Z: 7 4.301 1.332 0.918 0.560 0.833 0.500 N 0.778 Z: 7 2.854 1.551 0.055 0.475 0.667 0.333 CB 1.096 Z: 11 5.172 1.424 0.723 0.620 0.800 0.700 CB 0.744 Z: 9 3.026 1.391 0.460 0.243 0.750 0.375 N 0.946 Z: 9 3.377 1.652 0.124 0.358 0.750 0.500 CB 0.998 Z: 12 5.505 1.773 0.451 0.223 0.636 0.364 CB 1.403 Z: 16 7.900 1.709 0.426 0.681 0.800 0.533 CB 0.886 16 residues pruned to eliminate duplicates Z: 8 5.056 1.439 0.477 0.453 0.857 0.429 CB 1.100 Z: 8 3.242 1.583 0.184 0.207 0.857 0.429 N 1.079 6 1.112 1.373 0.223 0.100 0.600 0.400 CB 0.823 ? Z: 7 5.266 1.579 0.364 0.528 0.833 0.500 CB 1.165 5 residues pruned to eliminate duplicates Z: 7 6.075 1.487 0.648 0.708 0.667 0.500 CB 1.256 Z: 7 4.620 1.411 0.188 0.508 1.000 0.333 N 1.117 Z: 9 2.519 1.459 0.039 0.184 0.750 0.500 C 1.144 Z: 6 2.491 1.361 -0.086 0.640 0.800 0.600 CB 0.982 Z: 6 8.481 1.324 1.229 0.871 1.000 0.800 N 0.938 Z: 7 3.025 1.395 0.299 0.253 0.833 0.667 N 1.086 Z: 6 5.146 1.483 0.200 0.682 1.000 0.800 N 1.094 Z: 8 5.730 1.590 0.465 0.437 0.857 0.286 N 1.158 Z: 7 3.718 1.640 0.476 0.239 0.667 0.500 N 1.273 8 1.543 1.334 0.190 0.214 0.714 0.429 O 0.720 ? Z: 7 2.627 1.496 0.143 0.234 0.667 0.500 CB 1.281 Z: 7 3.809 1.501 0.291 0.330 1.000 0.667 CB 0.967 Z: 6 2.042 1.504 0.531 0.297 0.600 0.400 CB 0.829 Z: 6 3.540 1.337 0.844 0.517 0.800 0.600 CB 0.789 Z: 6 3.003 1.575 0.213 0.410 1.000 0.400 CB 0.772 Z: 8 7.172 1.700 0.873 0.428 0.714 0.571 N 1.285 Z: 6 5.882 1.335 0.616 0.812 1.000 0.800 CB 0.929 Z: 6 2.010 1.288 0.771 0.356 0.800 0.400 CB 0.575 Z: 7 3.739 1.312 0.419 0.743 0.833 0.667 CB 0.792 Z: 20 8.431 1.668 0.455 0.412 0.789 0.316 CB 1.107 7 residues pruned to eliminate duplicates 6 1.788 1.184 0.487 0.295 0.600 0.600 N 0.952 ? Z: 9 4.002 1.555 0.583 0.206 0.750 0.375 CB 1.086 6 residues pruned to eliminate duplicates 7 1.350 1.296 0.317 0.350 0.833 0.833 CB 0.455 ? Z: 9 3.178 1.449 0.419 0.225 0.625 0.500 CB 1.206 Z: 8 7.316 1.594 0.439 0.638 0.857 0.714 CB 1.236 Z: 6 2.409 1.308 0.619 0.299 0.600 0.400 CB 1.061 Z: 7 2.873 1.476 0.330 0.324 0.667 0.333 CB 1.087 Z: 6 7.024 1.572 0.757 0.479 0.800 0.600 CB 1.452 Z: 7 10.003 1.394 0.998 0.850 1.000 1.000 CB 1.087 Z: 7 3.334 1.417 0.229 0.364 0.833 0.333 O 1.085 Z: 6 3.518 1.557 -0.098 0.571 0.800 0.600 O 1.306 Z: 9 4.825 1.601 0.529 0.336 0.750 0.250 CB 1.111 Z: 6 2.879 1.782 0.363 0.302 0.600 0.600 CB 1.101 Z: 6 3.920 1.652 0.228 0.425 0.800 0.400 CB 1.169 Z: 7 5.064 1.426 0.036 0.847 1.000 0.833 O 1.038 5 residues pruned to eliminate duplicates Z: 12 7.242 1.473 0.570 0.562 0.818 0.636 CB 1.087 7 residues pruned to eliminate duplicates Z: 7 2.202 1.455 0.112 0.386 0.667 0.333 N 0.940 Z: 17 6.839 1.716 0.139 0.463 0.812 0.562 CB 1.118 17 residues pruned to eliminate duplicates Z: 6 3.846 1.416 0.388 0.296 1.000 0.600 CB 1.100 Z: 6 2.377 1.193 0.617 0.341 0.800 0.400 N 0.819 Z: 6 2.166 1.474 0.407 0.198 0.600 0.400 CB 1.116 Z: 6 2.187 1.329 0.684 0.285 0.600 0.400 O 0.928 Z: 9 3.086 1.328 0.666 0.187 0.750 0.375 N 0.958 Z: 7 5.416 1.595 0.183 0.551 1.000 1.000 CB 1.116 Z: 6 4.019 1.472 0.868 0.412 0.800 0.400 CB 0.896 Z: 6 3.888 1.443 0.763 0.677 0.800 0.400 CB 0.726 Z: 9 4.887 1.549 0.553 0.457 0.750 0.625 CB 1.000 6 residues pruned to eliminate duplicates Z: 11 2.610 1.347 0.249 0.252 0.600 0.400 CB 1.089 6 1.607 1.448 0.429 0.157 0.600 0.400 N 0.881 ? Z: 13 4.812 1.590 0.405 0.382 0.750 0.333 CB 0.940 Z: 7 2.770 1.585 0.064 0.544 0.833 0.333 CB 0.771 Z: 11 4.109 1.306 0.420 0.369 0.800 0.500 N 1.008 Z: 8 6.502 1.498 0.291 0.727 0.857 0.571 CB 1.208 7 residues pruned to eliminate duplicates Z: 7 5.381 1.851 0.137 0.607 0.833 0.333 CB 1.132 7 residues pruned to eliminate duplicates Z: 6 2.874 1.624 0.316 0.352 0.600 0.400 O 1.177 Z: 6 3.234 1.528 0.121 0.296 1.000 0.600 CB 1.060 Z: 11 4.035 1.576 0.121 0.282 0.700 0.400 CB 1.319 7 residues pruned to eliminate duplicates Z: 6 5.990 1.337 0.903 0.817 1.000 1.000 CB 0.800 5 residues pruned to eliminate duplicates Z: 7 3.828 1.524 0.403 0.298 0.833 0.333 N 1.099 6 1.493 1.305 0.602 0.303 1.000 0.600 CB 0.397 ? Z: 7 4.647 1.715 0.454 0.246 0.833 0.167 N 1.224 8 residues pruned to eliminate duplicates Z: 15 4.598 1.386 0.283 0.240 0.857 0.286 N 1.090 Z: 7 3.811 1.489 0.412 0.355 0.833 0.333 CB 1.039 6 1.423 1.316 -0.031 0.409 0.800 0.800 CB 0.686 ? Z: 9 7.929 1.723 0.614 0.591 0.875 0.500 O 1.056 10 residues pruned to eliminate duplicates Z: 17 5.142 1.544 0.397 0.186 0.750 0.438 CB 1.158 Z: 6 3.543 1.476 0.115 0.481 1.000 0.400 CB 0.982 Z: 8 2.558 1.343 0.699 0.325 0.714 0.429 CB 0.720 Using tripeptides from previous cycle as seeds Z: 7 4.221 1.766 -0.084 0.682 0.667 0.333 CB 1.351 Z: 9 6.008 1.749 0.169 0.597 0.750 0.500 CB 1.262 23 residues pruned to eliminate duplicates Z: 16 6.216 1.696 0.067 0.475 0.800 0.333 CB 1.137 13 residues pruned to eliminate duplicates Z: 7 8.456 1.939 0.190 0.833 0.833 0.667 CB 1.347 7 residues pruned to eliminate duplicates Z: 8 7.270 1.734 0.244 0.801 0.857 0.714 CB 1.142 8 residues pruned to eliminate duplicates Z: 11 7.330 1.617 0.784 0.513 0.800 0.400 CB 0.992 11 residues pruned to eliminate duplicates Z: 10 10.573 1.564 0.670 0.731 0.889 0.444 N 1.234 8 residues pruned to eliminate duplicates Z: 9 6.833 1.576 0.582 0.765 0.750 0.250 CB 1.021 9 residues pruned to eliminate duplicates Z: 7 4.144 1.664 0.236 0.394 0.833 0.167 N 1.104 Z: 6 3.667 1.654 0.314 0.245 1.000 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 8 3.734 1.716 0.104 0.234 0.857 0.143 CB 1.184 7 residues pruned to eliminate duplicates Z: 8 7.394 1.700 0.681 0.666 0.714 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 8.184 1.720 0.792 0.512 0.875 0.250 CB 1.060 9 residues pruned to eliminate duplicates Z: 7 10.014 1.828 0.714 0.500 1.000 0.500 N 1.305 7 residues pruned to eliminate duplicates Z: 9 6.284 1.699 0.485 0.316 0.875 0.500 O 1.233 Z: 9 7.788 1.623 0.869 0.728 0.875 0.625 CB 0.845 18 residues pruned to eliminate duplicates Z: 13 5.056 1.603 0.057 0.264 0.833 0.583 CB 1.353 Z: 6 4.151 1.569 0.413 0.492 0.800 0.400 N 1.055 6 residues pruned to eliminate duplicates Z: 24 7.874 1.606 0.352 0.242 0.783 0.391 CB 1.303 21 residues pruned to eliminate duplicates Z: 7 3.299 1.250 1.009 0.508 0.667 0.167 N 0.798 Z: 11 5.122 1.437 0.336 0.445 0.800 0.400 N 1.115 Z: 8 2.984 1.329 0.525 0.330 0.714 0.286 O 0.939 Z: 7 6.875 1.593 0.235 0.858 1.000 1.000 O 1.051 7 residues pruned to eliminate duplicates Z: 7 4.707 1.551 -0.008 0.765 0.833 0.500 O 1.185 13 residues pruned to eliminate duplicates Z: 7 6.092 1.641 -0.074 0.843 1.000 1.000 O 1.218 7 residues pruned to eliminate duplicates Z: 10 4.499 1.568 -0.127 0.552 0.889 0.667 CB 1.171 10 residues pruned to eliminate duplicates Z: 10 5.315 1.540 0.352 0.522 0.778 0.556 O 1.071 10 residues pruned to eliminate duplicates Z: 9 3.335 1.538 0.548 0.464 0.500 0.125 CB 1.027 9 residues pruned to eliminate duplicates Z: 11 4.343 1.458 0.379 0.331 0.700 0.200 N 1.174 Z: 7 7.896 1.484 0.709 0.688 0.833 0.333 O 1.285 15 residues pruned to eliminate duplicates Z: 10 4.486 1.296 0.606 0.630 0.667 0.444 N 0.953 10 residues pruned to eliminate duplicates Z: 9 2.320 1.285 0.394 0.274 0.625 0.000 O 0.946 Z: 8 9.851 1.763 0.618 0.619 0.857 0.857 CB 1.361 Z: 15 14.731 1.890 0.405 0.787 0.857 0.714 CB 1.344 40 residues pruned to eliminate duplicates Z: 12 12.190 1.889 0.361 0.886 1.000 0.727 CB 1.032 12 residues pruned to eliminate duplicates Z: 14 9.458 1.877 0.435 0.612 0.769 0.462 CB 1.139 14 residues pruned to eliminate duplicates Z: 19 12.026 1.804 0.256 0.562 0.889 0.611 CB 1.325 16 residues pruned to eliminate duplicates Z: 17 11.082 1.824 0.317 0.808 0.875 0.812 CB 1.008 17 residues pruned to eliminate duplicates Z: 14 12.807 1.990 0.355 0.634 0.846 0.615 CB 1.372 14 residues pruned to eliminate duplicates Z: 14 18.797 1.913 0.648 0.697 0.923 0.615 CB 1.496 14 residues pruned to eliminate duplicates Z: 20 12.982 1.824 0.447 0.642 0.842 0.474 CB 1.173 20 residues pruned to eliminate duplicates Z: 22 13.794 1.855 0.372 0.625 0.857 0.524 CB 1.227 22 residues pruned to eliminate duplicates Z: 20 15.489 1.878 0.431 0.631 0.842 0.579 CB 1.389 20 residues pruned to eliminate duplicates Z: 13 14.042 2.022 0.337 0.777 0.917 0.750 CB 1.281 13 residues pruned to eliminate duplicates Z: 8 8.094 1.848 0.243 0.644 1.000 0.571 CB 1.164 8 residues pruned to eliminate duplicates Z: 20 18.343 1.825 0.536 0.722 0.947 0.474 CB 1.297 19 residues pruned to eliminate duplicates Z: 7 8.370 1.411 0.588 0.849 1.000 0.833 N 1.131 7 residues pruned to eliminate duplicates Z: 8 6.545 1.541 0.508 0.729 0.857 0.429 N 1.011 8 residues pruned to eliminate duplicates Z: 9 7.552 1.515 0.526 0.779 0.875 0.500 N 1.032 7 residues pruned to eliminate duplicates Z: 7 9.862 1.656 0.870 0.829 0.833 0.833 N 1.174 8 residues pruned to eliminate duplicates Z: 8 8.704 1.647 0.640 0.867 1.000 0.857 CB 0.891 21 residues pruned to eliminate duplicates Z: 8 8.000 1.606 0.728 0.840 1.000 0.857 CB 0.813 8 residues pruned to eliminate duplicates Z: 8 5.944 1.643 0.586 0.867 1.000 0.857 CB 0.631 8 residues pruned to eliminate duplicates Z: 7 7.787 1.781 0.555 0.692 0.833 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 8 7.689 1.676 0.629 0.391 0.857 0.571 CB 1.394 Z: 7 4.716 1.438 0.633 0.813 0.667 0.333 CB 0.937 6 residues pruned to eliminate duplicates Z: 10 5.021 1.481 0.593 0.660 0.667 0.444 CB 0.918 9 residues pruned to eliminate duplicates Z: 8 7.638 1.633 0.597 0.432 0.857 0.429 CB 1.386 Z: 6 4.567 1.537 0.342 0.487 1.000 0.600 CB 1.003 6 residues pruned to eliminate duplicates Z: 6 4.392 1.393 0.739 0.435 0.800 0.600 O 1.083 6 residues pruned to eliminate duplicates Z: 6 5.158 1.752 0.359 0.347 0.800 0.400 CB 1.429 6 residues pruned to eliminate duplicates Z: 15 3.945 1.432 0.363 0.309 0.786 0.500 CB 0.850 Z: 11 7.261 1.631 0.434 0.566 0.800 0.400 CB 1.151 20 residues pruned to eliminate duplicates Z: 9 5.304 1.329 0.539 0.625 0.750 0.250 CB 1.086 9 residues pruned to eliminate duplicates Z: 7 5.206 1.723 0.363 0.486 0.667 0.333 N 1.377 7 residues pruned to eliminate duplicates Z: 6 4.349 1.819 0.568 0.558 0.400 0.200 CB 1.612 6 residues pruned to eliminate duplicates Z: 9 5.179 1.586 0.377 0.300 0.875 0.500 CB 1.198 Z: 6 7.473 1.582 0.642 0.640 0.800 0.600 O 1.411 9 residues pruned to eliminate duplicates Z: 7 3.974 1.824 0.185 0.629 0.667 0.333 CB 0.997 Z: 10 7.396 1.704 0.109 0.715 0.778 0.667 N 1.381 17 residues pruned to eliminate duplicates Z: 6 4.220 1.631 0.586 0.599 0.800 0.600 CB 0.830 6 1.895 1.714 0.043 0.640 0.800 0.800 CB 0.519 ? Z: 7 3.300 1.670 0.083 0.380 0.667 0.167 O 1.270 2 residues pruned to eliminate duplicates Z: 6 3.542 1.789 -0.055 0.525 0.800 0.600 CB 1.143 7 residues pruned to eliminate duplicates 7 1.975 1.675 0.002 0.090 0.667 0.167 CB 1.222 ? Z: 6 2.053 1.437 0.041 0.238 0.800 0.400 CB 1.039 5 residues pruned to eliminate duplicates Z: 8 3.934 1.726 0.645 0.530 0.714 0.286 CB 0.712 8 residues pruned to eliminate duplicates Z: 11 3.736 1.873 0.207 0.314 0.600 0.200 CB 1.069 11 residues pruned to eliminate duplicates Z: 12 5.199 1.835 0.369 0.284 0.727 0.182 CB 1.094 25 residues pruned to eliminate duplicates Z: 7 3.755 1.869 0.489 0.654 0.833 0.333 CB 0.573 7 residues pruned to eliminate duplicates Z: 12 5.946 1.774 0.565 0.566 0.636 0.455 CB 0.952 13 residues pruned to eliminate duplicates Z: 6 2.723 1.651 0.401 0.469 0.800 0.200 CB 0.679 6 residues pruned to eliminate duplicates Z: 17 6.191 1.637 0.276 0.417 0.750 0.438 CB 1.078 22 residues pruned to eliminate duplicates Z: 6 2.710 1.569 0.195 0.460 0.600 0.200 CB 1.122 6 residues pruned to eliminate duplicates Z: 10 7.750 1.453 0.324 0.891 1.000 1.000 CB 0.965 10 residues pruned to eliminate duplicates Z: 9 7.098 1.564 0.320 0.852 1.000 0.750 CB 0.900 9 residues pruned to eliminate duplicates Z: 9 5.319 1.632 0.403 0.625 1.000 0.750 CB 0.730 9 residues pruned to eliminate duplicates Z: 10 6.298 1.707 0.347 0.716 0.889 0.667 CB 0.845 10 residues pruned to eliminate duplicates Z: 9 4.469 1.812 0.036 0.719 0.750 0.750 CB 0.920 9 residues pruned to eliminate duplicates Z: 16 6.375 1.527 0.629 0.376 0.800 0.333 CB 0.944 7 residues pruned to eliminate duplicates Z: 7 7.886 1.842 0.924 0.634 0.667 0.667 CB 1.201 8 residues pruned to eliminate duplicates Z: 10 11.362 1.710 0.913 0.700 0.778 0.778 CB 1.241 9 residues pruned to eliminate duplicates Z: 8 11.097 1.855 0.548 0.732 0.857 0.571 CB 1.383 8 residues pruned to eliminate duplicates Z: 7 7.207 1.836 0.584 0.739 0.833 0.667 CB 0.980 7 residues pruned to eliminate duplicates Z: 7 4.431 1.800 0.583 0.596 0.833 0.667 CB 0.695 7 residues pruned to eliminate duplicates Z: 8 4.374 1.867 0.578 0.484 0.714 0.429 CB 0.799 8 residues pruned to eliminate duplicates 6 1.375 1.600 0.955 0.267 0.600 0.200 CB 0.428 ? Z: 6 7.795 1.859 0.180 0.697 1.000 1.000 CB 1.327 7 residues pruned to eliminate duplicates Z: 6 7.415 1.812 0.388 0.813 0.800 0.600 CB 1.255 6 residues pruned to eliminate duplicates Z: 6 8.403 1.870 0.539 0.677 0.800 0.600 CB 1.387 7 residues pruned to eliminate duplicates Z: 6 5.598 1.648 0.195 0.573 0.800 0.800 O 1.481 Z: 6 3.222 1.562 0.452 0.591 0.800 0.600 O 0.728 Z: 11 6.772 1.365 0.534 0.762 0.900 0.800 O 0.900 12 residues pruned to eliminate duplicates Z: 7 5.233 1.497 0.250 0.745 0.833 0.833 O 1.101 7 residues pruned to eliminate duplicates Z: 6 4.109 1.769 0.462 0.322 0.600 0.400 N 1.441 Z: 7 6.588 1.595 0.434 0.524 0.833 0.500 N 1.378 6 residues pruned to eliminate duplicates Z: 7 3.279 1.511 0.464 0.458 1.000 0.167 CB 0.632 Z: 6 2.621 1.306 0.101 0.444 0.800 0.600 CB 1.079 Z: 6 4.876 1.809 -0.015 0.608 0.800 0.800 N 1.381 Z: 6 5.903 1.811 0.141 0.679 0.800 0.600 N 1.355 6 residues pruned to eliminate duplicates Z: 6 3.263 1.582 0.029 0.661 0.600 0.600 N 1.287 5 residues pruned to eliminate duplicates 312 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 8 E: 8 F: 6 G: 12 H: 10 I: 13 J: 9 K: 6 L: 8 M: 7 N: 8 O: 9 P: 8 Q: 9 R: 9 S: 27 T: 11 U: 11 V: 7 W: 6 X: 8 Y: 8 Z: 10 Z: 8 Z: 6 Z: 6 Z: 6 Z: 18 Z: 10 Z: 6 Z: 11 CC for partial structure against native data = 16.79 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.410, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.468, Connect. = 0.584 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.544, Connect. = 0.641 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.649 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.654 for dens.mod. cycle 6 = 0.300, Contrast = 0.558, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.662 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2557 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 651 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.723 1.733 0.486 0.346 0.857 0.571 CB 1.362 B: 8 12.488 1.724 0.586 0.841 1.000 0.857 CB 1.287 C: 12 7.017 1.584 0.388 0.746 1.000 0.909 CB 0.773 D: 6 8.154 1.629 0.789 0.702 1.000 0.600 CB 1.041 E: 6 3.841 1.580 0.434 0.280 0.800 0.200 CB 1.215 F: 8 5.718 1.472 0.541 0.586 0.857 0.571 CB 1.024 G: 7 6.031 1.891 -0.012 0.726 0.833 0.667 CB 1.289 H: 6 4.038 1.488 0.250 0.473 1.000 0.800 N 0.998 I: 8 4.776 1.549 0.255 0.553 0.714 0.429 O 1.235 J: 7 3.251 1.587 0.227 0.372 0.667 0.333 N 1.173 K: 7 8.534 1.630 0.506 0.817 1.000 0.500 N 1.077 L: 6 5.350 1.828 -0.036 0.633 0.800 0.600 CB 1.499 6 residues pruned to eliminate duplicates M: 6 3.803 1.786 0.760 0.380 0.600 0.600 CB 1.025 N: 8 8.717 1.860 0.656 0.854 1.000 1.000 CB 0.790 O: 12 8.108 1.672 0.171 0.828 0.909 0.818 CB 1.035 P: 7 2.843 1.422 0.103 0.599 0.833 0.500 CB 0.808 Q: 10 3.126 1.552 0.357 0.223 0.556 0.222 CB 1.233 6 1.802 1.666 0.633 0.198 0.400 0.200 N 1.061 ? R: 14 7.881 1.705 0.154 0.789 1.000 0.615 CB 0.862 11 residues pruned to eliminate duplicates S: 6 2.079 1.572 -0.146 0.448 0.600 0.600 N 1.218 T: 10 11.097 1.652 0.322 0.692 1.000 0.556 CB 1.421 U: 10 7.403 1.743 0.120 0.867 1.000 0.778 CB 0.924 10 residues pruned to eliminate duplicates V: 6 4.823 1.758 0.478 0.289 0.800 0.600 CB 1.314 6 0.866 1.313 0.038 0.100 0.800 0.400 CB 0.592 ? W: 6 4.013 1.745 0.425 0.304 0.800 0.400 CB 1.122 X: 8 3.879 1.477 0.511 0.243 0.857 0.571 CB 1.031 Y: 7 3.245 1.660 0.209 0.488 0.500 0.333 N 1.336 Z: 9 6.208 1.467 0.177 0.785 1.000 0.625 CB 0.988 Z: 6 5.560 1.526 0.414 0.523 1.000 0.400 N 1.127 Z: 6 7.011 1.424 0.911 0.791 1.000 0.800 N 0.893 Z: 6 5.897 1.380 0.701 0.775 1.000 0.800 O 0.881 Z: 15 6.910 1.701 0.554 0.195 0.786 0.571 N 1.279 6 1.923 1.243 0.910 0.606 0.600 0.200 CB 0.546 ? Z: 10 4.854 1.607 0.314 0.254 0.778 0.556 O 1.306 7 residues pruned to eliminate duplicates Z: 6 3.779 1.607 0.530 0.316 0.800 0.400 N 1.053 Z: 8 3.142 1.578 0.338 0.800 0.857 0.571 CB 0.505 Z: 7 7.808 1.591 0.501 0.807 1.000 1.000 CB 1.022 Z: 7 3.696 1.510 0.540 0.322 0.833 0.500 O 0.947 Z: 7 5.958 1.632 -0.164 0.834 1.000 0.833 N 1.336 11 1.704 1.318 0.385 0.197 0.500 0.300 CB 0.848 ? Z: 19 7.536 1.750 0.373 0.512 0.833 0.500 CB 0.877 10 residues pruned to eliminate duplicates Z: 7 4.147 1.423 0.685 0.773 0.667 0.500 CB 0.832 Z: 7 2.462 1.647 0.098 0.416 0.833 0.667 CB 0.728 Z: 10 5.218 1.629 0.429 0.382 0.667 0.222 CB 1.270 Z: 6 3.970 1.234 1.411 0.710 0.800 0.600 CB 0.617 Z: 9 3.947 1.497 0.240 0.468 0.750 0.375 N 1.036 6 1.592 1.600 0.180 0.296 0.800 0.800 CB 0.592 ? Z: 10 5.163 1.704 0.235 0.787 0.889 0.667 CB 0.715 Z: 6 6.365 1.898 0.434 0.819 0.800 0.600 CB 0.991 8 residues pruned to eliminate duplicates 6 1.724 1.453 0.444 0.313 0.600 0.400 CB 0.754 ? Z: 6 6.190 1.686 0.822 0.815 0.800 0.800 CB 0.856 Z: 7 7.655 1.479 0.974 0.630 1.000 0.333 CB 0.948 6 residues pruned to eliminate duplicates Z: 6 7.400 1.715 0.231 0.836 1.000 0.600 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 3.322 1.599 0.151 0.447 0.667 0.333 CB 1.167 Z: 6 2.371 1.209 0.137 0.822 1.000 1.000 CB 0.583 Z: 7 4.307 1.200 0.276 0.637 1.000 0.333 N 1.010 Z: 12 7.236 1.443 0.117 0.832 0.909 0.818 CB 1.118 Z: 6 2.399 1.563 0.035 0.100 1.000 0.400 CB 1.106 Z: 7 9.038 1.609 0.576 0.782 1.000 0.500 CB 1.135 Z: 6 4.900 1.568 0.442 0.639 0.800 0.400 CB 1.064 4 residues pruned to eliminate duplicates Z: 6 5.357 1.601 0.471 0.505 0.800 0.600 CB 1.266 Z: 6 2.410 1.170 0.574 0.515 0.800 0.600 N 0.721 Z: 6 6.855 1.398 0.388 0.836 1.000 0.800 CB 1.184 Z: 11 7.960 1.465 0.870 0.726 0.800 0.400 CB 0.937 5 residues pruned to eliminate duplicates Z: 6 6.903 1.899 0.450 0.804 0.800 0.800 CB 1.075 Z: 11 3.240 1.457 0.760 0.311 0.500 0.300 O 0.985 Z: 12 4.067 1.558 0.371 0.168 0.727 0.455 N 1.181 Z: 8 4.337 1.571 0.216 0.351 1.000 0.429 CB 1.008 Z: 7 4.317 1.605 0.336 0.430 0.833 0.667 CB 1.060 Z: 10 8.319 1.715 0.267 0.790 1.000 0.667 CB 0.989 10 residues pruned to eliminate duplicates Z: 10 2.548 1.368 0.521 0.270 0.667 0.333 CB 0.796 6 1.889 1.286 0.563 0.279 0.600 0.400 CB 0.899 ? Z: 11 3.140 1.361 0.262 0.348 0.800 0.300 CB 0.851 Z: 6 4.773 1.565 0.011 0.617 1.000 0.800 O 1.208 Z: 7 6.911 1.519 0.286 0.708 1.000 0.833 CB 1.195 6 residues pruned to eliminate duplicates Z: 29 8.731 1.766 0.230 0.303 0.714 0.357 N 1.325 21 residues pruned to eliminate duplicates 11 1.865 1.341 0.150 0.318 0.500 0.400 N 0.935 ? 6 1.988 1.505 0.067 0.299 0.600 0.400 O 1.155 ? Z: 13 5.002 1.660 0.352 0.284 0.750 0.250 CB 1.095 Z: 11 3.354 1.323 0.291 0.387 0.900 0.300 CB 0.778 Z: 6 3.686 1.795 0.155 0.274 0.800 0.600 O 1.283 Z: 10 4.917 1.612 0.614 0.351 0.667 0.444 CB 1.109 Z: 12 3.509 1.453 0.199 0.358 0.636 0.364 CB 1.113 Z: 6 2.692 1.381 0.119 0.811 0.800 0.800 O 0.743 6 residues pruned to eliminate duplicates Z: 6 6.097 1.457 0.412 0.742 1.000 1.000 N 1.068 6 residues pruned to eliminate duplicates Z: 9 4.234 1.613 0.439 0.373 0.750 0.500 CB 0.985 Z: 8 5.525 1.282 0.341 0.860 1.000 0.714 N 0.893 8 residues pruned to eliminate duplicates Z: 7 5.635 1.231 0.863 0.785 1.000 0.500 CB 0.780 Z: 16 4.993 1.428 0.464 0.253 0.733 0.467 N 1.117 Z: 7 4.180 1.630 0.315 0.482 0.667 0.500 CB 1.216 6 1.947 1.418 0.066 0.436 0.600 0.400 CB 1.025 ? Z: 9 5.731 1.702 0.824 0.625 0.750 0.625 CB 0.773 Z: 15 3.374 1.415 0.726 0.326 0.429 0.286 CB 1.043 Z: 6 2.202 1.211 0.427 0.498 0.600 0.400 CB 0.952 Z: 7 3.203 1.493 0.810 0.334 0.667 0.500 CB 0.870 Z: 8 3.839 1.617 0.269 0.189 0.857 0.286 CB 1.198 Z: 7 3.616 1.596 0.558 0.494 0.667 0.500 CB 0.896 Z: 9 2.682 1.747 0.329 0.506 0.625 0.500 CB 0.649 6 residues pruned to eliminate duplicates Z: 6 4.046 1.443 0.261 0.608 1.000 0.600 N 0.898 Z: 6 2.427 1.558 0.096 0.326 0.600 0.400 CB 1.283 Z: 6 2.392 1.333 0.398 0.438 0.600 0.400 CB 1.020 Z: 6 2.239 1.525 0.309 0.243 0.600 0.200 CB 1.125 Z: 10 5.053 1.606 0.444 0.390 0.778 0.444 CB 1.049 Z: 7 2.235 1.268 0.692 0.397 0.500 0.500 CB 0.948 Z: 6 2.007 1.595 0.045 0.299 0.600 0.600 N 1.124 Z: 6 3.253 1.461 0.025 0.596 0.800 0.600 CB 1.109 Z: 6 3.932 1.595 0.148 0.552 0.800 0.600 CB 1.141 Z: 11 3.667 1.394 0.383 0.268 0.700 0.400 N 1.119 Z: 7 4.344 1.688 0.402 0.324 0.667 0.333 O 1.365 Z: 8 2.979 1.256 0.492 0.665 0.714 0.714 O 0.722 8 residues pruned to eliminate duplicates Z: 6 2.054 1.420 0.013 0.296 0.600 0.600 O 1.337 8 1.579 1.380 0.254 0.243 0.571 0.286 CB 0.812 ? Z: 7 4.928 1.402 0.400 0.533 0.833 0.833 N 1.190 Z: 8 2.026 1.659 0.360 0.269 0.429 0.429 CB 1.029 Z: 13 5.565 1.434 0.091 0.707 0.833 0.667 CB 1.021 6 residues pruned to eliminate duplicates Z: 6 2.232 1.278 0.278 0.425 0.600 0.400 O 1.100 Z: 19 6.918 1.581 0.403 0.333 0.722 0.389 N 1.221 Z: 7 3.349 1.366 0.488 0.474 0.667 0.500 CB 1.036 Z: 9 5.661 1.704 0.112 0.461 0.875 0.375 O 1.257 Z: 8 6.422 1.790 0.486 0.463 0.857 0.429 CB 1.105 Z: 14 4.388 1.685 -0.046 0.353 0.769 0.462 CB 1.153 14 residues pruned to eliminate duplicates Z: 7 6.521 1.773 0.470 0.647 0.833 0.667 CB 1.069 6 residues pruned to eliminate duplicates 6 1.320 1.361 0.075 0.326 0.600 0.200 CB 0.814 ? Z: 7 4.898 1.446 0.885 0.336 0.833 0.500 CB 1.052 Z: 6 5.816 1.462 0.340 0.701 1.000 0.600 CB 1.106 Z: 7 5.161 1.399 0.682 0.494 0.833 0.667 N 1.082 Z: 6 4.845 1.770 0.120 0.791 0.800 0.400 CB 1.058 Z: 7 2.983 1.527 0.398 0.364 0.667 0.333 O 0.990 Z: 12 3.374 1.547 0.065 0.214 0.727 0.273 CB 1.190 Z: 10 4.136 1.319 0.963 0.265 0.778 0.333 CB 0.895 Z: 7 3.039 1.327 0.994 0.468 0.667 0.500 CB 0.727 Z: 9 4.363 1.457 0.486 0.437 0.875 0.375 CB 0.869 Z: 7 2.917 1.258 0.381 0.465 0.833 0.667 C 0.853 Z: 14 2.725 1.514 0.149 0.145 0.923 0.231 CB 0.730 Z: 14 4.655 1.496 0.362 0.253 0.846 0.615 CB 0.995 Z: 7 5.768 1.833 0.136 0.519 1.000 1.000 CB 1.109 Z: 9 2.766 1.499 0.375 0.273 0.625 0.375 CB 0.982 Z: 13 6.440 1.628 0.851 0.298 0.667 0.333 N 1.159 Z: 6 3.286 1.385 0.573 0.596 0.800 0.400 CB 0.770 6 1.445 1.357 0.213 0.352 0.600 0.400 CB 0.768 ? Z: 8 4.233 1.564 0.390 0.163 0.857 0.429 CB 1.295 7 1.755 1.485 0.103 0.286 0.667 0.500 CB 0.835 ? Z: 6 3.357 1.022 1.055 0.859 1.000 0.600 N 0.526 Z: 11 4.028 1.356 0.197 0.496 0.800 0.600 CB 0.985 Z: 8 3.420 1.406 0.229 0.237 0.857 0.286 N 1.184 Z: 6 6.782 1.521 0.248 0.790 1.000 0.800 CB 1.239 Z: 6 5.780 1.746 0.539 0.279 0.800 0.600 N 1.544 Z: 8 4.150 1.643 0.070 0.287 0.857 0.571 CB 1.321 Z: 8 2.636 1.512 0.362 0.286 0.571 0.286 N 1.077 Z: 7 2.373 1.347 0.063 0.384 0.833 0.500 CB 0.918 Z: 6 2.227 1.415 -0.089 0.319 0.800 0.400 N 1.179 Z: 8 5.839 1.513 0.916 0.257 0.857 0.571 N 1.173 Z: 10 4.495 1.784 0.310 0.371 0.667 0.444 CB 1.104 Z: 11 3.197 1.358 0.203 0.226 0.800 0.300 CB 1.065 Z: 12 4.235 1.478 0.561 0.699 0.636 0.455 CB 0.725 6 1.917 1.299 0.147 0.417 0.800 0.600 CB 0.784 ? Z: 6 5.493 1.363 0.711 0.517 1.000 0.800 CB 1.035 6 1.515 1.355 -0.365 0.524 0.800 0.400 CB 0.961 ? 6 1.389 0.918 0.437 0.646 0.800 0.800 N 0.514 ? Z: 8 4.357 1.453 0.437 0.490 0.857 0.286 CB 0.930 Z: 7 2.202 1.384 0.469 0.248 0.500 0.333 N 1.183 Z: 10 6.374 1.629 -0.030 0.700 1.000 0.778 CB 1.120 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.816 1.677 0.306 0.532 0.667 0.167 N 1.304 Z: 10 8.214 1.663 0.499 0.659 0.889 0.556 CB 1.066 14 residues pruned to eliminate duplicates Z: 8 10.378 1.737 0.625 0.792 1.000 0.857 N 1.076 9 residues pruned to eliminate duplicates Z: 8 9.497 1.714 0.637 0.827 1.000 0.857 N 0.964 8 residues pruned to eliminate duplicates 7 1.337 1.435 -0.168 0.367 0.500 0.167 O 1.054 ? Z: 8 3.124 1.640 0.222 0.378 0.857 0.571 CB 0.783 6 1.907 1.284 0.533 0.250 0.600 0.400 CA 0.963 ? Z: 6 2.938 1.243 0.408 0.410 1.000 0.800 O 0.825 Z: 7 6.179 1.612 0.017 0.848 1.000 0.833 CB 1.142 Z: 6 2.507 1.571 -0.028 0.842 0.800 0.800 CB 0.684 6 residues pruned to eliminate duplicates Z: 6 5.192 1.669 0.032 0.829 1.000 0.800 CB 1.014 5 residues pruned to eliminate duplicates Z: 9 7.382 1.469 0.204 0.869 1.000 0.875 O 1.078 9 residues pruned to eliminate duplicates Z: 8 3.986 1.698 0.208 0.327 0.714 0.429 CB 1.243 Z: 7 3.132 1.595 0.660 0.304 0.500 0.333 O 1.201 Z: 7 7.056 1.959 -0.160 0.859 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 15 6.828 1.779 0.139 0.469 0.786 0.429 CB 1.183 16 residues pruned to eliminate duplicates Z: 9 10.599 1.994 0.136 0.840 1.000 0.875 CB 1.234 8 residues pruned to eliminate duplicates Z: 12 8.975 1.831 -0.035 0.803 0.909 0.636 O 1.292 12 residues pruned to eliminate duplicates Z: 9 8.532 1.924 0.564 0.641 0.750 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 11 7.165 1.976 0.259 0.552 0.700 0.400 CB 1.237 11 residues pruned to eliminate duplicates Z: 8 7.454 2.048 0.102 0.781 0.857 0.714 CB 1.137 8 residues pruned to eliminate duplicates Z: 16 7.656 1.790 0.180 0.435 0.800 0.600 CB 1.251 16 residues pruned to eliminate duplicates Z: 12 8.540 1.888 0.288 0.372 0.818 0.273 N 1.485 12 residues pruned to eliminate duplicates Z: 7 10.718 2.085 0.364 0.828 1.000 1.000 CB 1.159 7 residues pruned to eliminate duplicates Z: 9 2.751 1.427 0.079 0.367 0.750 0.500 O 0.971 17 residues pruned to eliminate duplicates Z: 7 7.939 1.508 0.688 0.818 1.000 0.833 N 0.966 6 residues pruned to eliminate duplicates Z: 6 11.015 1.634 0.734 0.850 1.000 1.000 CB 1.288 6 residues pruned to eliminate duplicates Z: 7 9.787 1.482 0.892 0.799 1.000 0.500 N 1.097 7 residues pruned to eliminate duplicates Z: 7 9.014 1.556 0.867 0.872 0.833 0.833 CB 1.108 7 residues pruned to eliminate duplicates Z: 9 6.075 1.876 0.129 0.374 0.750 0.375 CB 1.548 Z: 6 6.635 1.827 0.485 0.372 0.800 0.400 CB 1.568 7 residues pruned to eliminate duplicates Z: 7 10.497 1.980 0.418 0.781 0.833 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 7 9.708 1.864 0.302 0.784 1.000 0.833 CB 1.273 7 residues pruned to eliminate duplicates Z: 7 10.184 1.926 0.532 0.700 0.833 0.500 CB 1.409 7 residues pruned to eliminate duplicates Z: 6 9.612 1.974 0.541 0.705 0.800 0.600 O 1.466 6 residues pruned to eliminate duplicates Z: 7 9.705 1.766 0.514 0.753 0.833 0.500 O 1.420 7 residues pruned to eliminate duplicates Z: 7 3.443 1.767 0.165 0.281 0.667 0.500 N 1.311 Z: 9 3.710 1.211 0.572 0.420 0.750 0.500 O 0.998 6 residues pruned to eliminate duplicates Z: 6 7.593 1.800 0.366 0.649 1.000 0.200 O 1.201 Z: 6 5.400 1.604 0.261 0.761 1.000 0.800 CB 0.947 4 residues pruned to eliminate duplicates Z: 9 13.871 1.790 0.808 0.808 1.000 0.750 CB 1.159 7 residues pruned to eliminate duplicates Z: 9 17.029 1.814 1.004 0.861 1.000 0.875 CB 1.216 9 residues pruned to eliminate duplicates Z: 9 13.473 1.712 0.675 0.870 1.000 1.000 CB 1.212 9 residues pruned to eliminate duplicates Z: 8 13.813 1.792 0.861 0.819 1.000 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 6.873 1.710 0.318 0.368 0.889 0.444 N 1.318 10 residues pruned to eliminate duplicates Z: 7 10.329 1.838 0.869 0.615 1.000 0.500 CB 1.101 7 residues pruned to eliminate duplicates 6 1.320 1.644 0.013 0.288 1.000 0.200 CB 0.450 ? Z: 6 2.460 1.341 -0.122 0.395 1.000 0.600 O 1.045 Z: 11 11.293 1.755 0.315 0.827 1.000 0.600 CB 1.166 10 residues pruned to eliminate duplicates Z: 8 10.013 1.722 0.471 0.817 0.857 0.571 O 1.324 8 residues pruned to eliminate duplicates Z: 11 8.759 1.787 0.525 0.729 0.900 0.600 CB 0.919 11 residues pruned to eliminate duplicates Z: 9 8.106 1.745 0.419 0.492 0.875 0.500 O 1.334 10 residues pruned to eliminate duplicates Z: 7 9.888 1.774 0.783 0.701 0.833 0.333 CB 1.275 7 residues pruned to eliminate duplicates Z: 9 14.156 1.773 0.527 0.817 1.000 0.750 O 1.403 9 residues pruned to eliminate duplicates Z: 10 8.917 1.698 0.701 0.516 0.889 0.333 CB 1.140 10 residues pruned to eliminate duplicates Z: 7 3.119 1.642 0.082 0.348 0.667 0.167 CB 1.268 Z: 8 9.052 2.101 0.256 0.697 0.714 0.429 CB 1.515 9 residues pruned to eliminate duplicates Z: 8 8.785 2.086 0.117 0.766 0.714 0.571 CB 1.576 7 residues pruned to eliminate duplicates Z: 6 7.108 1.999 0.329 0.793 0.800 0.600 CB 1.157 6 residues pruned to eliminate duplicates Z: 12 6.543 1.758 0.252 0.265 1.000 0.364 CB 1.172 12 residues pruned to eliminate duplicates Z: 10 7.566 1.960 -0.003 0.568 0.889 0.111 CB 1.359 10 residues pruned to eliminate duplicates Z: 18 8.560 1.847 0.243 0.381 0.765 0.471 CB 1.344 21 residues pruned to eliminate duplicates Z: 8 4.721 1.767 0.508 0.562 0.857 0.143 CB 0.736 8 residues pruned to eliminate duplicates Z: 7 6.251 1.614 0.469 0.493 0.833 0.333 O 1.300 7 residues pruned to eliminate duplicates Z: 12 4.443 1.757 0.265 0.139 0.818 0.545 N 1.153 12 residues pruned to eliminate duplicates Z: 12 5.046 1.690 0.375 0.177 0.727 0.273 CB 1.330 12 residues pruned to eliminate duplicates Z: 9 5.020 1.922 0.203 0.230 0.750 0.375 N 1.403 9 residues pruned to eliminate duplicates Z: 12 6.804 1.781 0.186 0.278 0.909 0.273 N 1.373 12 residues pruned to eliminate duplicates Z: 11 3.567 1.487 0.242 0.294 0.800 0.300 O 0.962 Z: 10 5.287 1.418 0.565 0.539 0.889 0.444 N 0.860 Z: 6 5.145 1.763 0.354 0.612 0.600 0.600 CB 1.445 Z: 7 6.668 1.572 0.469 0.644 0.833 0.667 N 1.237 Z: 7 7.497 1.580 0.874 0.716 1.000 0.167 N 0.850 7 residues pruned to eliminate duplicates Z: 7 5.220 1.535 0.659 0.501 0.667 0.167 O 1.255 7 residues pruned to eliminate duplicates Z: 13 5.513 1.481 0.535 0.397 0.750 0.667 N 1.040 35 residues pruned to eliminate duplicates Z: 13 8.182 1.384 0.602 0.722 0.750 0.333 N 1.163 Z: 7 7.339 1.687 0.248 0.816 0.833 0.667 O 1.297 7 residues pruned to eliminate duplicates Z: 11 6.099 1.641 0.544 0.380 0.700 0.400 CB 1.236 11 residues pruned to eliminate duplicates Z: 7 3.749 1.421 0.483 0.418 0.667 0.500 O 1.187 Z: 13 10.183 1.433 0.460 0.799 1.000 0.667 O 1.082 7 residues pruned to eliminate duplicates Z: 14 8.814 1.474 0.232 0.762 0.923 0.692 CB 1.156 13 residues pruned to eliminate duplicates Z: 10 5.734 1.436 0.378 0.726 0.889 0.333 CB 0.887 10 residues pruned to eliminate duplicates Z: 10 4.584 1.600 0.504 0.461 0.556 0.333 CB 1.189 Z: 12 7.435 1.414 0.437 0.778 0.818 0.727 CB 1.055 22 residues pruned to eliminate duplicates Z: 10 5.347 1.736 0.229 0.358 0.889 0.444 CB 1.095 Z: 13 4.798 1.441 0.434 0.726 0.833 0.583 CB 0.656 13 residues pruned to eliminate duplicates Z: 7 2.899 1.478 0.645 0.464 0.500 0.167 CB 1.010 Z: 15 8.781 1.699 0.274 0.853 0.929 0.786 CB 0.862 24 residues pruned to eliminate duplicates Z: 17 10.738 1.731 0.347 0.749 0.875 0.750 CB 1.053 16 residues pruned to eliminate duplicates Z: 8 7.900 1.562 0.341 0.843 0.857 0.714 N 1.238 Z: 6 6.587 1.536 0.517 0.769 0.800 0.600 O 1.245 6 residues pruned to eliminate duplicates Z: 9 8.941 1.484 0.623 0.830 1.000 0.750 N 0.987 9 residues pruned to eliminate duplicates Z: 9 12.589 1.582 0.631 0.883 1.000 1.000 N 1.248 8 residues pruned to eliminate duplicates Z: 8 9.608 1.567 0.606 0.854 0.857 0.857 N 1.243 8 residues pruned to eliminate duplicates Z: 6 6.917 1.839 0.819 0.717 0.800 0.600 CB 0.950 6 residues pruned to eliminate duplicates Z: 6 6.305 1.983 0.230 0.478 0.800 0.400 CB 1.478 11 residues pruned to eliminate duplicates Z: 8 9.071 1.837 0.378 0.850 1.000 0.857 CB 1.003 14 residues pruned to eliminate duplicates Z: 8 8.787 1.759 0.732 0.774 0.857 0.571 O 0.998 8 residues pruned to eliminate duplicates Z: 8 9.364 1.814 0.389 0.771 1.000 1.000 CB 1.105 8 residues pruned to eliminate duplicates Z: 6 5.968 1.661 0.537 0.806 1.000 0.600 CB 0.800 6 residues pruned to eliminate duplicates Z: 6 2.695 1.521 0.559 0.691 0.800 0.600 CB 0.533 Z: 6 4.098 1.357 0.388 0.748 1.000 0.600 N 0.780 6 residues pruned to eliminate duplicates Z: 7 4.702 1.419 0.655 0.412 0.833 0.333 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 4.700 1.480 0.370 0.330 1.000 1.000 O 1.250 5 residues pruned to eliminate duplicates Z: 7 4.428 1.365 0.435 0.470 1.000 0.500 N 0.951 7 residues pruned to eliminate duplicates Z: 12 7.685 1.677 0.376 0.420 0.818 0.545 N 1.334 9 residues pruned to eliminate duplicates Z: 7 3.666 1.554 0.367 0.225 0.833 0.500 N 1.167 8 residues pruned to eliminate duplicates Z: 8 8.297 1.550 0.523 0.783 1.000 0.714 N 1.036 Z: 7 2.708 1.586 0.148 0.228 0.833 0.333 CB 1.002 Z: 11 9.075 1.660 0.523 0.713 0.800 0.600 CB 1.169 14 residues pruned to eliminate duplicates Z: 8 11.663 1.798 0.530 0.723 0.857 0.571 N 1.529 17 residues pruned to eliminate duplicates Z: 12 14.732 1.541 0.798 0.816 1.000 0.727 CB 1.218 12 residues pruned to eliminate duplicates Z: 11 6.145 1.272 0.660 0.695 0.900 0.500 N 0.856 11 residues pruned to eliminate duplicates Z: 9 2.664 1.499 0.403 0.225 0.750 0.375 CB 0.823 Z: 8 6.877 1.262 0.764 0.561 1.000 0.429 N 1.101 Z: 6 6.033 1.908 0.173 0.658 0.800 0.600 CB 1.301 Z: 8 5.829 1.653 0.199 0.888 0.857 0.714 CB 0.935 14 residues pruned to eliminate duplicates Z: 7 7.887 1.848 0.354 0.320 1.000 0.500 N 1.569 6 residues pruned to eliminate duplicates Z: 6 2.993 1.824 -0.082 0.684 0.600 0.000 CB 1.125 6 residues pruned to eliminate duplicates Z: 14 4.499 1.745 0.206 0.263 0.692 0.308 N 1.123 Z: 7 11.286 2.011 0.767 0.818 1.000 0.667 CB 0.984 15 residues pruned to eliminate duplicates Z: 8 6.402 1.884 0.559 0.732 0.857 0.571 CB 0.780 8 residues pruned to eliminate duplicates Z: 9 7.901 1.877 0.778 0.858 0.875 0.750 CB 0.704 10 residues pruned to eliminate duplicates Z: 7 4.478 1.936 0.616 0.721 0.833 0.833 CB 0.574 7 residues pruned to eliminate duplicates Z: 8 12.508 1.936 0.559 0.707 1.000 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 7 4.759 1.786 0.799 0.670 0.667 0.333 CB 0.775 6 residues pruned to eliminate duplicates Z: 6 19.239 2.183 0.592 0.854 1.000 0.800 CB 1.829 13 residues pruned to eliminate duplicates Z: 8 13.428 1.803 0.756 0.846 1.000 0.857 CB 1.190 9 residues pruned to eliminate duplicates Z: 8 12.767 1.857 0.355 0.744 1.000 0.714 CB 1.542 8 residues pruned to eliminate duplicates Z: 9 13.878 1.785 0.855 0.713 1.000 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 9 4.743 1.447 0.227 0.709 1.000 0.750 CB 0.782 Z: 6 2.380 1.224 0.905 0.684 1.000 0.800 CB 0.385 6 residues pruned to eliminate duplicates Z: 8 5.320 1.469 0.560 0.680 1.000 0.857 CB 0.744 8 residues pruned to eliminate duplicates 287 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 6 E: 8 F: 6 G: 7 H: 11 I: 6 J: 9 K: 11 L: 7 M: 8 N: 7 O: 8 P: 9 Q: 15 R: 26 S: 10 T: 14 U: 9 V: 8 W: 11 X: 12 Y: 10 Z: 9 Z: 8 Z: 9 Z: 8 Z: 15 CC for partial structure against native data = 16.13 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.433, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.587 for dens.mod. cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.630 for dens.mod. cycle 3 = 0.300, Contrast = 0.555, Connect. = 0.642 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.651 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.657 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2550 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 647 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.559 1.843 0.233 0.769 0.833 0.667 CB 1.285 B: 9 3.813 1.681 0.449 0.400 0.750 0.500 CB 0.820 C: 7 6.622 1.794 0.039 0.746 0.833 0.667 CB 1.397 5 residues pruned to eliminate duplicates D: 6 7.027 1.884 0.486 0.878 1.000 0.800 CB 0.815 E: 14 5.910 1.782 -0.030 0.369 0.769 0.538 CB 1.420 7 residues pruned to eliminate duplicates F: 11 10.334 1.693 0.546 0.718 0.900 0.600 CB 1.140 G: 9 2.967 1.581 0.545 0.184 0.500 0.250 CB 1.256 H: 18 7.542 1.680 0.301 0.309 0.824 0.412 N 1.255 I: 6 7.165 1.729 0.853 0.514 0.800 0.600 CB 1.233 J: 8 5.458 1.605 0.348 0.874 1.000 0.857 CB 0.694 K: 13 3.734 1.347 0.565 0.178 0.667 0.333 N 1.131 L: 9 5.423 1.568 0.692 0.742 0.625 0.375 CB 0.931 M: 6 2.585 1.449 -0.084 0.295 0.800 0.400 O 1.369 N: 6 2.503 1.551 0.267 0.357 0.800 0.800 CB 0.831 O: 7 2.421 1.655 0.220 0.247 0.500 0.500 CB 1.311 P: 6 2.263 1.724 0.298 0.367 0.600 0.600 CB 0.869 Q: 6 4.860 1.583 0.495 0.797 0.800 0.800 CB 0.885 R: 9 6.972 1.720 0.116 0.798 0.750 0.750 O 1.318 S: 7 4.112 1.450 0.791 0.237 0.833 0.500 CB 1.053 T: 6 2.809 1.918 -0.075 0.291 0.800 0.400 CB 1.120 5 residues pruned to eliminate duplicates U: 7 3.878 1.687 0.210 0.247 0.833 0.667 CB 1.247 V: 8 3.472 1.492 0.609 0.210 0.714 0.429 N 1.078 W: 6 6.737 1.702 0.601 0.798 0.800 0.800 CB 1.065 6 residues pruned to eliminate duplicates X: 11 12.345 1.876 0.391 0.707 0.900 0.600 CB 1.377 9 residues pruned to eliminate duplicates Y: 6 6.817 1.532 0.767 0.734 0.800 0.600 N 1.141 Z: 7 6.150 1.926 -0.019 0.859 1.000 0.667 CB 0.978 Z: 6 6.260 1.564 1.029 0.449 0.800 0.600 CB 1.162 Z: 11 5.056 1.751 0.308 0.174 0.800 0.500 CB 1.295 Z: 8 5.475 1.702 0.617 0.873 1.000 1.000 CB 0.548 Z: 8 2.219 1.462 0.090 0.213 0.714 0.429 N 1.033 Z: 6 7.663 1.534 0.582 0.824 1.000 0.800 N 1.066 Z: 9 6.958 1.842 0.492 0.798 0.875 0.875 CB 0.788 Z: 9 3.748 1.420 0.363 0.389 0.625 0.375 O 1.233 Z: 6 10.625 1.638 0.672 0.821 1.000 0.600 CB 1.314 Z: 12 8.003 1.628 0.346 0.592 0.818 0.636 CB 1.233 12 residues pruned to eliminate duplicates Z: 10 3.727 1.379 0.508 0.217 0.778 0.222 CB 1.071 Z: 8 12.415 1.756 0.697 0.849 1.000 1.000 CB 1.167 Z: 6 4.506 1.469 0.960 0.412 0.800 0.600 O 0.959 Z: 6 6.435 1.636 0.621 0.511 0.800 0.800 O 1.342 Z: 12 3.390 1.511 0.475 0.157 0.636 0.364 CB 1.096 Z: 6 6.106 1.649 0.263 0.764 1.000 0.800 CB 1.038 Z: 7 7.917 1.628 0.427 0.863 1.000 1.000 N 1.021 Z: 12 8.016 1.601 0.570 0.705 0.727 0.545 CB 1.097 Z: 6 2.925 1.532 0.748 0.295 0.600 0.400 O 1.025 Z: 9 6.264 1.377 0.540 0.492 0.875 0.500 O 1.203 6 residues pruned to eliminate duplicates Z: 7 4.942 1.307 0.703 0.562 0.833 0.667 O 1.024 Z: 13 3.039 1.515 0.407 0.211 0.667 0.417 CB 0.868 Z: 6 3.317 1.914 -0.034 0.546 0.600 0.600 CB 1.279 Z: 10 4.079 1.332 0.482 0.754 1.000 0.778 CB 0.549 Z: 13 3.585 1.659 0.296 0.260 0.583 0.250 CB 1.085 Z: 11 5.731 1.649 0.213 0.376 0.900 0.600 CB 1.149 Z: 7 8.021 2.014 0.217 0.730 0.833 0.833 CB 1.304 Z: 9 4.809 1.682 -0.013 0.723 0.875 0.250 CB 0.957 9 residues pruned to eliminate duplicates 6 1.542 1.104 0.076 0.476 1.000 0.600 CB 0.595 ? Z: 12 8.483 1.600 0.446 0.683 0.818 0.636 N 1.142 14 residues pruned to eliminate duplicates Z: 6 4.744 1.431 0.487 0.770 0.800 0.800 CB 0.981 Z: 9 6.776 1.632 0.478 0.427 0.875 0.500 CB 1.224 Z: 12 4.920 1.588 0.454 0.346 0.727 0.364 CB 1.044 Z: 7 3.143 1.408 0.599 0.243 0.833 0.667 N 0.920 Z: 8 3.669 1.683 0.231 0.257 0.714 0.286 CB 1.239 Z: 7 3.041 1.602 0.423 0.372 0.500 0.167 CB 1.249 Z: 6 2.006 1.343 0.556 0.295 0.600 0.400 O 0.901 Z: 6 3.241 1.197 0.745 0.501 0.800 0.600 CB 0.867 Z: 6 9.285 1.786 0.550 0.789 1.000 0.800 CB 1.163 6 residues pruned to eliminate duplicates Z: 6 4.480 1.521 0.653 0.295 0.800 0.400 N 1.252 Z: 6 4.260 1.496 0.267 0.493 1.000 0.800 CB 1.012 Z: 12 3.777 1.279 0.687 0.353 0.818 0.545 N 0.756 Z: 9 6.108 1.967 -0.093 0.420 1.000 0.625 CB 1.316 Z: 9 2.574 1.604 0.206 0.405 0.875 0.500 CB 0.594 Z: 7 3.932 1.422 0.693 0.616 0.833 0.500 CB 0.717 Z: 9 3.304 1.422 0.544 0.334 0.750 0.375 CB 0.851 Z: 10 4.388 1.526 0.763 0.666 0.889 0.556 CB 0.525 7 1.901 1.391 0.289 0.354 1.000 0.167 CB 0.507 ? Z: 6 6.361 1.888 0.154 0.785 0.800 0.600 O 1.270 6 residues pruned to eliminate duplicates Z: 6 4.526 1.445 0.808 0.427 0.800 0.400 O 1.045 4 residues pruned to eliminate duplicates Z: 6 3.013 1.565 0.357 0.402 0.600 0.600 CB 1.173 Z: 8 4.633 1.463 0.277 0.500 0.857 0.429 CB 1.093 Z: 12 7.446 1.746 0.148 0.385 0.909 0.727 N 1.393 8 residues pruned to eliminate duplicates 6 1.466 1.269 -0.181 0.235 1.000 0.400 CB 0.858 ? 6 1.638 1.421 0.223 0.299 0.600 0.400 O 0.879 ? Z: 7 3.839 1.461 0.300 0.322 0.833 0.333 CB 1.205 Z: 11 6.611 1.508 0.710 0.412 0.700 0.700 N 1.270 Z: 6 8.416 1.676 0.897 0.865 1.000 0.600 CB 0.867 8 residues pruned to eliminate duplicates Z: 7 4.915 1.415 0.105 0.632 1.000 0.500 CB 1.133 Z: 6 2.957 1.379 0.285 0.661 0.800 0.600 CB 0.804 Z: 6 4.907 1.461 0.691 0.429 0.800 0.200 N 1.194 Z: 8 4.040 1.436 0.395 0.399 0.714 0.429 N 1.187 Z: 7 3.424 1.344 0.589 0.443 1.000 0.500 CB 0.694 Z: 8 3.020 1.585 0.175 0.222 0.714 0.429 O 1.188 Z: 8 5.639 1.580 0.426 0.771 1.000 0.714 CB 0.744 8 residues pruned to eliminate duplicates Z: 9 3.466 1.290 0.383 0.343 0.750 0.375 O 1.086 Z: 7 2.741 1.535 0.573 0.222 0.500 0.167 CB 1.284 Z: 12 2.911 1.456 0.463 0.230 0.636 0.636 CB 0.886 Z: 6 5.089 1.844 -0.072 0.667 1.000 0.400 CB 1.141 Z: 8 3.589 1.456 0.128 0.632 0.714 0.571 O 1.021 8 residues pruned to eliminate duplicates Z: 6 2.998 1.341 0.515 0.459 0.800 0.400 CB 0.860 Z: 7 5.149 1.415 0.263 0.719 1.000 0.833 CB 0.965 Z: 8 3.610 1.367 0.874 0.280 0.714 0.286 N 0.956 Z: 7 2.294 1.431 0.183 0.256 0.833 0.500 CB 0.878 Z: 7 4.493 1.434 0.545 0.613 0.833 0.500 N 0.892 Z: 7 4.303 1.551 0.573 0.516 0.833 0.667 N 0.850 6 residues pruned to eliminate duplicates Z: 8 5.673 1.618 0.450 0.425 0.714 0.429 O 1.384 Z: 6 2.258 1.446 0.334 0.299 0.600 0.400 CA 1.092 13 residues pruned to eliminate duplicates Z: 7 4.552 1.769 0.355 0.344 0.833 0.333 CB 1.102 6 1.254 1.289 -0.260 0.760 0.800 0.600 O 0.583 ? Z: 6 3.473 1.532 0.188 0.449 0.800 0.400 CB 1.124 Z: 8 3.325 1.485 0.521 0.354 0.714 0.429 O 0.913 Z: 6 4.520 1.469 0.315 0.744 0.800 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 7 3.511 1.605 -0.005 0.690 0.667 0.500 O 1.131 Z: 8 6.691 1.478 0.408 0.755 1.000 0.571 O 0.969 Z: 11 4.901 1.674 0.371 0.294 0.700 0.600 CB 1.216 6 1.513 1.604 -0.183 0.103 0.800 0.800 CB 1.071 ? Z: 7 4.323 1.640 0.333 0.290 0.833 0.667 N 1.226 Z: 10 5.542 1.274 0.637 0.405 0.889 0.333 CB 1.102 7 1.612 1.458 -0.351 0.403 0.833 0.500 O 0.925 ? 6 1.234 1.606 0.110 0.293 0.800 0.400 CB 0.488 ? 6 1.232 1.313 -0.115 0.341 0.600 0.400 CB 0.939 ? Z: 8 2.350 1.204 0.661 0.210 0.857 0.429 CB 0.730 Z: 12 5.770 1.554 0.450 0.307 0.818 0.455 N 1.169 Z: 10 3.333 1.625 0.061 0.213 0.778 0.333 N 1.161 Z: 7 2.837 1.388 0.315 0.334 0.833 0.500 N 0.912 Z: 10 3.152 1.258 0.540 0.349 0.667 0.444 CB 0.958 Z: 6 5.422 1.271 0.431 0.775 1.000 0.800 CB 1.046 6 1.373 1.518 0.321 0.294 0.800 0.600 CB 0.482 ? Z: 7 3.114 1.631 0.569 0.092 0.833 0.500 N 1.007 6 1.154 1.274 0.010 0.587 0.600 0.400 CB 0.615 ? Z: 16 9.426 1.647 0.679 0.327 0.867 0.533 CB 1.229 6 residues pruned to eliminate duplicates Z: 8 4.499 1.680 0.260 0.285 0.857 0.571 O 1.194 Z: 12 4.946 1.699 0.187 0.423 0.727 0.545 O 1.102 12 residues pruned to eliminate duplicates Z: 14 4.569 1.482 0.262 0.334 0.692 0.462 CB 1.174 Z: 7 7.218 1.791 0.694 0.705 1.000 1.000 CB 0.806 Z: 9 3.204 1.642 0.424 0.385 0.625 0.375 CB 0.876 10 residues pruned to eliminate duplicates Z: 9 7.316 1.408 0.700 0.523 0.875 0.500 O 1.208 Z: 7 3.951 1.642 0.670 0.241 0.667 0.333 CB 1.190 6 0.925 1.270 0.870 0.342 0.600 0.600 CB 0.345 ? 7 0.964 1.284 -0.078 0.244 0.500 0.333 CB 0.893 ? Z: 7 3.317 1.502 0.584 0.250 0.833 0.667 CB 0.911 Z: 7 2.114 1.373 0.005 0.273 0.667 0.500 CB 1.214 Z: 8 2.137 1.509 0.386 0.265 0.571 0.429 CB 0.883 Z: 6 3.479 1.628 0.389 0.449 0.600 0.600 CB 1.208 Z: 7 2.456 1.387 0.424 0.246 0.667 0.500 CB 1.021 Z: 9 4.767 1.683 0.243 0.445 0.875 0.750 CB 0.974 7 1.991 1.408 0.481 0.249 0.500 0.500 CB 1.041 ? Z: 10 2.493 1.520 0.211 0.179 0.667 0.667 CB 0.998 Z: 6 2.608 1.276 0.206 0.593 0.600 0.600 O 1.155 Z: 6 3.824 1.301 0.181 0.733 1.000 0.600 O 0.903 Z: 8 3.259 1.540 0.241 0.746 1.000 0.714 CB 0.517 Z: 11 3.131 1.648 0.264 0.304 0.500 0.400 O 1.182 11 residues pruned to eliminate duplicates 6 1.686 1.508 -0.169 0.287 0.600 0.400 O 1.274 ? 6 1.812 1.465 0.340 0.373 0.600 0.400 CB 0.789 ? Z: 7 3.941 1.494 0.341 0.299 0.833 0.500 N 1.207 Z: 7 4.336 1.493 0.284 0.249 1.000 0.333 CB 1.232 Z: 7 5.652 1.778 0.351 0.653 0.667 0.500 CB 1.249 Z: 8 10.855 1.875 0.626 0.647 1.000 0.857 CB 1.173 Z: 8 4.158 1.362 0.924 0.242 0.714 0.286 CB 1.131 Z: 7 3.866 1.461 0.389 0.536 0.833 0.667 CB 0.901 Z: 8 7.058 1.790 0.427 0.653 1.000 0.571 CB 0.905 Z: 6 2.528 1.518 0.269 0.346 0.800 0.600 O 0.868 Z: 9 6.034 1.718 0.383 0.465 0.750 0.500 CB 1.240 Z: 6 4.024 1.881 0.225 0.756 0.600 0.600 CB 1.036 6 residues pruned to eliminate duplicates Z: 8 2.908 1.303 0.353 0.384 0.714 0.286 N 0.988 Using tripeptides from previous cycle as seeds Z: 17 4.633 1.780 0.203 0.147 0.688 0.438 CB 1.216 Z: 6 8.179 1.800 0.537 0.845 1.000 0.800 CB 0.983 Z: 7 6.955 1.819 0.369 0.681 0.833 0.500 CB 1.158 7 residues pruned to eliminate duplicates Z: 7 6.070 1.867 0.141 0.834 1.000 0.833 CB 0.872 7 residues pruned to eliminate duplicates Z: 6 2.475 1.462 0.452 0.158 0.800 0.400 N 0.990 Z: 6 3.317 1.520 0.424 0.292 0.800 0.600 CA 1.082 Z: 6 2.687 1.587 0.593 0.100 0.600 0.600 N 1.320 Z: 7 5.736 1.797 0.159 0.747 1.000 0.500 CB 0.902 Z: 7 8.982 1.874 0.376 0.806 1.000 0.333 CB 1.089 6 residues pruned to eliminate duplicates Z: 9 8.381 1.737 0.115 0.865 1.000 0.875 N 1.120 9 residues pruned to eliminate duplicates Z: 9 6.593 1.573 0.459 0.576 0.875 0.375 CB 1.079 9 residues pruned to eliminate duplicates Z: 8 9.979 1.880 0.327 0.666 0.857 0.714 CB 1.514 7 residues pruned to eliminate duplicates Z: 8 8.510 1.710 0.650 0.878 0.857 0.571 CB 0.965 8 residues pruned to eliminate duplicates Z: 6 8.363 1.762 0.308 0.723 1.000 0.800 N 1.327 6 residues pruned to eliminate duplicates Z: 14 9.099 1.782 0.382 0.568 1.000 0.615 CB 0.960 14 residues pruned to eliminate duplicates Z: 8 8.490 1.809 0.094 0.845 1.000 0.857 CB 1.205 8 residues pruned to eliminate duplicates Z: 16 6.116 1.666 0.366 0.284 0.733 0.533 CB 1.207 16 residues pruned to eliminate duplicates Z: 10 11.438 2.052 0.223 0.644 1.000 0.667 CB 1.328 10 residues pruned to eliminate duplicates Z: 19 8.449 1.679 0.303 0.459 0.889 0.444 CB 1.068 14 residues pruned to eliminate duplicates Z: 10 7.325 1.878 0.223 0.763 0.889 0.667 CB 0.946 10 residues pruned to eliminate duplicates Z: 11 9.669 1.881 0.009 0.687 0.900 0.700 CB 1.509 11 residues pruned to eliminate duplicates Z: 18 5.558 1.770 0.244 0.350 0.647 0.529 CB 1.112 18 residues pruned to eliminate duplicates Z: 10 11.520 2.045 0.402 0.688 0.889 0.556 CB 1.269 16 residues pruned to eliminate duplicates Z: 8 11.027 1.491 0.759 0.853 1.000 0.714 CB 1.175 6 residues pruned to eliminate duplicates Z: 8 7.869 1.574 0.553 0.848 1.000 0.857 N 0.903 8 residues pruned to eliminate duplicates Z: 7 7.519 1.644 0.638 0.687 0.833 0.333 CB 1.152 7 residues pruned to eliminate duplicates Z: 8 11.915 1.602 0.544 0.866 1.000 0.857 O 1.333 8 residues pruned to eliminate duplicates Z: 7 5.738 1.585 0.321 0.644 0.833 0.500 O 1.174 7 residues pruned to eliminate duplicates Z: 12 4.339 1.627 0.199 0.381 0.727 0.545 CB 1.046 Z: 13 4.974 1.336 0.659 0.426 0.583 0.417 O 1.200 12 residues pruned to eliminate duplicates Z: 7 9.160 2.084 0.202 0.759 0.833 0.833 CB 1.423 7 residues pruned to eliminate duplicates Z: 8 8.625 1.861 0.299 0.765 0.857 0.714 CB 1.244 8 residues pruned to eliminate duplicates Z: 7 9.554 2.065 0.205 0.707 0.833 0.667 CB 1.559 7 residues pruned to eliminate duplicates Z: 7 6.758 1.807 0.253 0.590 0.833 0.500 O 1.341 7 residues pruned to eliminate duplicates Z: 10 7.266 1.684 0.329 0.620 0.889 0.556 CB 1.087 9 residues pruned to eliminate duplicates Z: 10 5.401 1.522 0.198 0.684 0.667 0.444 N 1.252 Z: 7 9.259 1.848 0.210 0.745 1.000 0.500 O 1.358 15 residues pruned to eliminate duplicates Z: 8 8.261 1.799 0.112 0.817 1.000 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 6 6.195 1.738 0.530 0.669 0.800 0.800 CB 1.114 6 residues pruned to eliminate duplicates Z: 9 6.883 1.682 0.270 0.612 0.875 0.375 CB 1.171 8 residues pruned to eliminate duplicates Z: 9 6.762 1.607 0.452 0.680 0.750 0.500 CB 1.158 9 residues pruned to eliminate duplicates Z: 7 9.101 1.631 0.753 0.729 0.833 0.500 O 1.269 Z: 10 13.556 1.827 0.652 0.855 1.000 0.778 CB 1.105 15 residues pruned to eliminate duplicates Z: 9 10.367 1.852 0.458 0.806 0.875 0.750 CB 1.188 9 residues pruned to eliminate duplicates Z: 10 14.393 1.774 0.716 0.868 0.889 0.667 CB 1.296 10 residues pruned to eliminate duplicates Z: 10 11.567 1.825 0.729 0.773 0.889 0.667 CB 1.080 10 residues pruned to eliminate duplicates Z: 7 9.869 1.997 0.376 0.486 1.000 0.500 CB 1.487 7 residues pruned to eliminate duplicates Z: 8 7.474 1.744 0.505 0.439 0.857 0.571 N 1.338 8 residues pruned to eliminate duplicates Z: 6 4.689 1.529 0.577 0.668 1.000 0.600 CB 0.745 6 residues pruned to eliminate duplicates 6 1.948 1.654 -0.026 0.581 0.800 0.400 CB 0.625 ? Z: 6 7.588 1.767 0.512 0.830 1.000 1.000 CB 0.955 9 residues pruned to eliminate duplicates Z: 11 10.709 1.824 0.393 0.634 0.800 0.500 CB 1.468 5 residues pruned to eliminate duplicates Z: 7 9.847 2.017 0.010 0.874 1.000 1.000 CB 1.436 7 residues pruned to eliminate duplicates Z: 8 5.961 1.933 0.008 0.665 0.857 0.714 CB 1.158 7 residues pruned to eliminate duplicates Z: 13 13.010 1.797 0.577 0.748 0.917 0.583 CB 1.158 27 residues pruned to eliminate duplicates Z: 14 10.520 1.830 0.424 0.688 0.846 0.615 CB 1.114 14 residues pruned to eliminate duplicates Z: 11 10.821 1.814 0.683 0.755 0.800 0.600 CB 1.117 20 residues pruned to eliminate duplicates Z: 8 4.481 1.629 0.419 0.624 0.714 0.000 N 0.913 8 residues pruned to eliminate duplicates Z: 15 8.497 1.758 0.478 0.528 0.714 0.429 CB 1.190 15 residues pruned to eliminate duplicates Z: 10 6.924 1.816 0.028 0.576 1.000 0.556 CB 1.148 18 residues pruned to eliminate duplicates Z: 7 6.174 1.965 0.185 0.716 0.833 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 6 7.328 2.135 0.260 0.434 1.000 0.800 CB 1.304 6 residues pruned to eliminate duplicates Z: 7 3.360 1.972 0.463 0.527 0.833 0.333 CB 0.556 7 residues pruned to eliminate duplicates Z: 12 7.144 1.859 0.350 0.326 0.818 0.455 CB 1.270 12 residues pruned to eliminate duplicates Z: 17 7.999 1.818 0.207 0.377 0.812 0.625 N 1.279 17 residues pruned to eliminate duplicates Z: 16 4.603 1.723 0.085 0.286 0.600 0.267 N 1.347 16 residues pruned to eliminate duplicates Z: 10 2.202 1.658 0.052 0.174 0.667 0.333 CB 0.937 10 residues pruned to eliminate duplicates Z: 10 3.520 1.724 0.533 0.181 0.556 0.444 N 1.173 10 residues pruned to eliminate duplicates Z: 9 2.952 1.727 0.067 0.213 0.625 0.500 CB 1.271 9 residues pruned to eliminate duplicates Z: 10 4.561 1.649 0.119 0.283 1.000 0.333 CB 1.052 10 residues pruned to eliminate duplicates Z: 20 8.962 1.665 0.437 0.303 0.842 0.579 N 1.271 18 residues pruned to eliminate duplicates Z: 6 2.466 1.486 -0.035 0.406 1.000 0.600 CB 0.849 Z: 8 3.977 1.448 0.414 0.559 0.714 0.571 CB 0.970 8 residues pruned to eliminate duplicates Z: 9 10.223 1.829 0.605 0.561 0.750 0.625 CB 1.547 6 residues pruned to eliminate duplicates Z: 8 7.929 1.529 0.716 0.577 0.857 0.714 N 1.237 8 residues pruned to eliminate duplicates Z: 10 10.318 1.746 0.461 0.547 0.889 0.444 CB 1.448 7 residues pruned to eliminate duplicates Z: 9 10.616 1.710 0.331 0.751 1.000 0.750 O 1.319 6 residues pruned to eliminate duplicates Z: 11 10.083 1.560 0.386 0.849 1.000 1.000 CB 1.093 11 residues pruned to eliminate duplicates Z: 14 8.294 1.672 0.566 0.417 0.769 0.615 CB 1.245 14 residues pruned to eliminate duplicates Z: 8 3.584 1.629 0.392 0.276 0.857 0.571 N 0.898 Z: 8 5.273 1.488 0.149 0.845 0.857 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 9 7.786 1.743 0.674 0.701 0.625 0.625 N 1.258 Z: 12 7.802 1.476 0.502 0.794 0.909 0.636 O 0.902 29 residues pruned to eliminate duplicates Z: 7 4.756 1.541 0.490 0.349 0.833 0.500 CB 1.194 Z: 13 10.731 1.590 0.552 0.734 0.917 0.583 N 1.109 20 residues pruned to eliminate duplicates Z: 12 9.220 1.620 0.607 0.554 0.909 0.545 N 1.115 15 residues pruned to eliminate duplicates Z: 10 9.680 1.612 0.386 0.816 1.000 0.667 N 1.097 10 residues pruned to eliminate duplicates Z: 6 3.855 1.407 0.757 0.454 0.600 0.200 O 1.219 Z: 15 5.290 1.643 0.301 0.268 0.786 0.286 N 1.096 6 residues pruned to eliminate duplicates Z: 8 10.286 1.484 0.746 0.796 1.000 0.571 O 1.158 7 residues pruned to eliminate duplicates Z: 8 9.034 1.402 0.620 0.875 1.000 0.857 N 1.093 7 residues pruned to eliminate duplicates Z: 12 3.278 1.483 0.465 0.239 0.636 0.364 N 0.968 12 residues pruned to eliminate duplicates Z: 8 3.795 1.437 0.631 0.458 0.571 0.571 N 1.118 8 residues pruned to eliminate duplicates Z: 12 6.323 1.383 0.553 0.620 0.818 0.636 CB 0.968 12 residues pruned to eliminate duplicates Z: 7 9.981 1.996 0.552 0.859 1.000 0.833 CB 0.968 6 residues pruned to eliminate duplicates Z: 8 11.557 1.963 0.727 0.846 1.000 0.714 CB 0.958 9 residues pruned to eliminate duplicates Z: 8 10.979 1.866 0.600 0.823 1.000 1.000 CB 1.050 8 residues pruned to eliminate duplicates Z: 9 6.985 1.903 0.503 0.565 0.750 0.500 CB 1.082 9 residues pruned to eliminate duplicates Z: 8 8.246 2.038 0.603 0.657 0.857 0.571 CB 0.962 8 residues pruned to eliminate duplicates Z: 8 12.008 1.927 0.493 0.804 1.000 0.571 CB 1.210 7 residues pruned to eliminate duplicates Z: 7 7.462 1.798 0.293 0.575 1.000 0.500 CB 1.218 Z: 7 4.637 1.558 0.925 0.371 0.667 0.667 CB 1.087 5 residues pruned to eliminate duplicates Z: 6 6.029 1.455 0.815 0.428 1.000 0.800 N 1.100 3 residues pruned to eliminate duplicates Z: 12 9.168 1.414 0.556 0.679 0.909 0.636 O 1.173 Z: 9 9.645 1.554 0.524 0.703 1.000 0.500 CB 1.198 9 residues pruned to eliminate duplicates Z: 11 7.509 1.682 0.336 0.623 0.800 0.400 O 1.176 10 residues pruned to eliminate duplicates Z: 10 8.378 1.682 0.531 0.689 0.778 0.333 CB 1.172 10 residues pruned to eliminate duplicates Z: 8 6.331 1.837 0.507 0.559 0.571 0.286 CB 1.428 8 residues pruned to eliminate duplicates Z: 6 8.974 2.021 0.296 0.772 1.000 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 9 5.977 1.608 0.510 0.426 0.875 0.375 CB 1.074 Z: 11 12.442 1.599 0.653 0.778 0.900 0.700 O 1.294 20 residues pruned to eliminate duplicates Z: 11 10.902 1.690 0.453 0.783 0.900 0.500 CB 1.216 11 residues pruned to eliminate duplicates Z: 6 3.788 1.821 0.053 0.589 1.000 0.400 CB 0.811 6 residues pruned to eliminate duplicates Z: 8 7.989 1.831 0.359 0.717 1.000 0.429 CB 0.997 8 residues pruned to eliminate duplicates Z: 6 8.007 1.896 0.548 0.799 1.000 0.800 CB 0.939 6 residues pruned to eliminate duplicates Z: 10 4.487 1.764 0.353 0.576 0.778 0.222 CB 0.749 10 residues pruned to eliminate duplicates Z: 7 5.236 1.991 0.904 0.334 0.500 0.333 N 1.352 7 residues pruned to eliminate duplicates Z: 7 11.934 1.841 1.043 0.867 0.833 0.833 CB 1.137 9 residues pruned to eliminate duplicates Z: 10 11.246 1.680 0.784 0.865 1.000 0.778 CB 0.917 9 residues pruned to eliminate duplicates Z: 8 13.776 1.932 0.801 0.877 1.000 0.857 CB 1.087 7 residues pruned to eliminate duplicates Z: 10 7.309 1.615 0.529 0.724 0.889 0.667 CB 0.907 8 residues pruned to eliminate duplicates Z: 7 11.458 1.983 0.364 0.811 1.000 1.000 CB 1.319 7 residues pruned to eliminate duplicates Z: 7 3.432 1.629 0.416 0.440 0.833 0.500 CB 0.776 Z: 6 3.948 1.453 0.304 0.782 1.000 0.800 CB 0.727 5 residues pruned to eliminate duplicates 6 1.461 1.394 0.657 0.760 1.000 0.600 CB 0.224 ? 291 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 9 D: 6 E: 6 F: 6 G: 9 H: 7 I: 6 J: 7 K: 7 L: 8 M: 7 N: 7 O: 6 P: 9 Q: 12 R: 8 S: 8 T: 9 U: 10 V: 14 W: 32 X: 12 Y: 16 Z: 9 Z: 12 Z: 13 Z: 11 Z: 8 CC for partial structure against native data = 17.51 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.437, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.584 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.630 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.643 for dens.mod. cycle 4 = 0.300, Contrast = 0.566, Connect. = 0.651 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.657 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2483 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 625 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.576 1.953 0.521 0.884 0.800 0.600 N 1.166 B: 10 8.733 1.471 0.642 0.725 1.000 0.667 CB 0.984 C: 7 5.587 1.463 0.526 0.274 1.000 0.833 O 1.320 D: 6 4.065 1.801 0.234 0.409 0.800 0.600 CB 1.125 E: 7 3.992 1.667 0.206 0.849 1.000 0.667 CB 0.601 F: 6 5.357 1.704 -0.096 0.724 1.000 0.600 CB 1.271 G: 7 3.844 1.996 -0.128 0.411 0.833 0.500 CB 1.187 H: 6 4.577 1.686 0.095 0.436 1.000 0.600 CB 1.184 I: 8 2.875 1.608 0.090 0.292 0.857 0.571 N 0.913 J: 6 2.845 1.580 0.377 0.373 0.600 0.400 CB 1.116 K: 9 4.946 1.521 0.627 0.641 0.625 0.500 CB 0.991 L: 8 9.542 1.690 0.327 0.804 1.000 0.429 CB 1.233 M: 9 3.918 1.514 0.291 0.406 0.875 0.500 N 0.894 N: 6 4.219 1.673 0.179 0.489 0.800 0.600 O 1.209 O: 6 4.125 1.552 0.682 0.341 0.800 0.400 CB 1.051 P: 6 8.558 1.717 0.633 0.597 1.000 0.800 CB 1.244 Q: 6 6.559 1.613 0.327 0.780 1.000 0.800 CB 1.070 R: 7 7.155 1.665 0.439 0.743 0.833 0.667 CB 1.177 5 residues pruned to eliminate duplicates S: 9 8.976 1.433 0.668 0.676 1.000 0.500 CB 1.129 7 1.380 1.367 0.133 0.334 0.667 0.333 CB 0.654 ? T: 13 7.637 1.669 0.428 0.721 0.833 0.750 CB 0.909 U: 7 2.367 1.552 0.005 0.656 0.833 0.667 CB 0.643 7 residues pruned to eliminate duplicates V: 6 2.285 1.476 0.797 0.338 0.600 0.400 CB 0.766 W: 10 4.384 1.554 0.357 0.333 0.778 0.556 CB 1.070 X: 6 3.986 1.649 0.228 0.852 1.000 1.000 CB 0.651 6 residues pruned to eliminate duplicates Y: 9 2.014 1.323 -0.012 0.103 0.875 0.375 CB 1.031 6 1.669 1.630 0.568 0.392 0.800 0.600 CB 0.409 ? Z: 8 3.220 1.630 0.407 0.341 0.714 0.571 CB 0.884 Z: 10 3.211 1.845 0.048 0.279 0.667 0.556 CB 1.065 Z: 12 2.941 1.464 0.098 0.287 0.636 0.455 N 1.101 Z: 6 7.086 1.600 0.688 0.673 0.800 0.400 O 1.250 Z: 6 3.536 1.751 -0.100 0.505 0.800 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 8 7.566 1.744 0.762 0.528 0.714 0.429 N 1.267 Z: 9 4.431 1.632 -0.011 0.848 1.000 0.625 CB 0.720 6 1.559 1.350 0.183 0.441 0.800 0.600 N 0.579 ? Z: 6 5.236 1.697 0.605 0.835 0.800 0.400 CB 0.805 Z: 7 2.782 1.604 -0.100 0.847 1.000 0.833 CB 0.584 7 residues pruned to eliminate duplicates Z: 6 3.781 1.973 0.687 0.172 0.600 0.200 CB 1.259 Z: 9 4.178 1.589 0.214 0.332 0.875 0.375 N 1.052 Z: 7 9.582 1.818 0.544 0.759 0.833 0.667 O 1.328 Z: 6 3.428 1.418 0.246 0.475 0.800 0.400 CB 1.113 Z: 11 6.766 1.799 0.136 0.766 0.900 0.800 CB 0.919 10 residues pruned to eliminate duplicates Z: 7 5.884 1.462 0.538 0.769 0.833 0.833 CB 1.011 Z: 7 6.785 1.695 0.452 0.397 1.000 0.667 CB 1.255 Z: 9 8.183 1.725 0.374 0.790 0.875 0.625 CB 1.081 6 1.725 1.507 0.415 0.393 1.000 0.600 CB 0.405 ? Z: 6 4.367 1.226 0.793 0.856 1.000 0.800 N 0.655 7 1.985 1.546 0.330 0.236 0.667 0.333 CB 0.803 ? Z: 7 5.284 1.216 0.760 0.666 1.000 0.667 CB 0.865 Z: 8 3.989 1.433 0.180 0.504 0.857 0.571 CB 1.036 Z: 8 4.291 1.708 0.059 0.438 0.857 0.571 CB 1.115 Z: 8 4.646 1.335 0.352 0.787 1.000 0.571 N 0.756 Z: 7 3.503 1.604 0.490 0.277 0.667 0.500 CB 1.155 Z: 9 9.631 1.480 0.374 0.816 1.000 0.750 N 1.272 Z: 9 13.555 1.663 0.576 0.908 1.000 0.750 CB 1.298 Z: 6 4.749 1.712 -0.130 0.790 1.000 0.800 CB 1.105 6 1.812 1.068 0.715 0.528 1.000 0.400 CB 0.430 ? Z: 7 6.755 1.547 0.849 0.629 0.833 0.500 CB 1.025 Z: 7 3.366 1.471 0.283 0.448 0.833 0.667 CB 0.921 7 residues pruned to eliminate duplicates Z: 7 4.035 1.480 0.071 0.568 0.833 0.500 O 1.168 Z: 9 5.163 1.694 0.217 0.554 0.625 0.500 CB 1.344 9 residues pruned to eliminate duplicates 7 1.550 1.313 0.084 0.247 0.667 0.500 CB 0.892 ? Z: 10 3.123 1.531 0.484 0.248 0.556 0.444 N 1.103 Z: 7 3.907 1.446 0.565 0.636 0.667 0.667 N 0.930 Z: 6 2.728 1.613 0.669 0.408 0.600 0.400 CB 0.832 7 1.918 1.451 0.126 0.366 0.667 0.500 CB 0.831 ? Z: 13 6.577 1.707 0.359 0.397 0.750 0.333 CB 1.217 Z: 12 5.432 1.423 0.304 0.627 0.727 0.455 O 1.077 8 residues pruned to eliminate duplicates 6 1.533 1.288 0.517 0.256 0.600 0.200 CB 0.773 ? 6 1.764 1.578 -0.149 0.457 0.600 0.600 N 1.024 ? Z: 6 2.685 1.344 0.216 0.644 0.800 0.600 CB 0.803 Z: 14 5.694 1.676 0.137 0.315 0.923 0.538 CB 1.102 Z: 7 8.521 1.486 0.779 0.756 0.833 0.500 N 1.257 Z: 7 3.456 1.451 0.454 0.268 0.833 0.500 N 1.045 Z: 8 3.300 1.680 0.090 0.346 0.714 0.429 N 1.127 8 residues pruned to eliminate duplicates Z: 7 3.338 1.457 0.310 0.244 1.000 0.333 O 0.959 Z: 8 3.577 1.402 0.167 0.597 0.857 0.429 O 0.879 Z: 8 2.866 1.405 0.083 0.332 0.714 0.429 CB 1.199 Z: 6 7.084 1.726 0.496 0.802 1.000 0.800 O 0.942 Z: 6 2.388 1.429 -0.046 0.854 1.000 0.800 CB 0.578 6 residues pruned to eliminate duplicates Z: 7 2.306 1.183 0.323 0.775 1.000 0.667 CB 0.472 Z: 10 5.788 1.560 0.282 0.306 1.000 0.222 CB 1.196 Z: 7 2.103 1.520 0.176 0.259 0.500 0.500 N 1.266 Z: 6 2.501 1.484 0.294 0.733 0.800 0.600 CB 0.591 Z: 11 3.506 1.641 0.913 0.236 0.500 0.300 CB 0.960 6 1.617 1.439 0.223 0.109 0.800 0.400 CB 0.843 ? Z: 6 6.255 1.754 0.368 0.668 1.000 0.800 CB 0.998 6 residues pruned to eliminate duplicates Z: 6 3.370 1.518 0.403 0.459 1.000 0.600 CB 0.738 Z: 9 4.690 1.617 0.335 0.524 0.750 0.375 CB 1.000 Z: 6 7.084 1.742 0.870 0.829 0.800 0.600 CB 0.915 Z: 6 2.858 1.450 0.129 0.419 0.800 0.600 N 1.062 Z: 10 3.105 1.501 0.070 0.271 0.778 0.667 CB 1.075 Z: 8 4.349 1.465 0.652 0.298 0.714 0.429 N 1.192 Z: 8 3.491 1.515 0.436 0.402 1.000 1.000 CB 0.672 Z: 7 2.494 1.590 -0.027 0.203 0.833 0.333 N 1.125 Z: 9 2.204 1.344 0.388 0.178 0.625 0.250 O 0.986 Z: 6 4.193 1.370 0.229 0.723 1.000 0.800 O 0.911 Z: 7 2.960 1.060 0.430 0.670 1.000 0.833 N 0.682 Z: 7 3.449 1.647 -0.052 0.655 0.833 0.167 CB 0.937 Z: 8 7.632 1.481 0.562 0.607 1.000 0.571 CB 1.126 Z: 6 2.277 1.439 0.223 0.266 0.600 0.400 O 1.258 6 1.638 1.392 0.331 0.305 0.600 0.400 CB 0.819 ? Z: 6 3.030 1.518 0.091 0.457 0.600 0.400 CB 1.423 Z: 8 6.967 1.559 0.530 0.645 0.857 0.429 CB 1.125 Z: 7 6.223 1.582 0.923 0.350 0.833 0.333 N 1.179 Z: 12 4.426 1.533 0.629 0.225 0.636 0.273 CB 1.158 Z: 9 3.444 1.335 0.363 0.308 0.875 0.250 CB 0.947 Z: 13 4.356 1.600 0.490 0.201 0.583 0.333 CB 1.291 Z: 8 4.452 1.636 0.286 0.326 0.857 0.429 O 1.130 Z: 7 5.391 1.591 0.477 0.539 0.833 0.667 O 1.082 Z: 7 2.318 1.511 -0.130 0.540 0.833 0.333 CB 0.830 Z: 8 3.983 1.478 0.373 0.196 0.857 0.429 CB 1.243 Z: 7 2.146 1.437 0.237 0.248 0.667 0.500 CB 0.989 Z: 9 5.785 1.638 -0.138 0.802 1.000 0.625 O 1.112 9 residues pruned to eliminate duplicates Z: 10 5.084 1.619 0.667 0.343 0.667 0.556 N 1.117 Z: 7 5.420 1.646 0.571 0.577 0.667 0.667 N 1.191 Z: 10 4.790 1.740 0.480 0.441 0.556 0.333 CB 1.186 10 residues pruned to eliminate duplicates Z: 6 2.668 1.771 0.183 0.297 0.600 0.600 CB 1.191 Z: 8 6.159 1.567 0.760 0.811 0.857 0.857 CB 0.751 7 1.599 1.350 0.392 0.249 0.667 0.333 CB 0.696 ? 6 1.656 1.214 0.306 0.297 0.800 0.600 N 0.732 ? Z: 8 3.690 1.637 0.059 0.263 0.857 0.429 CB 1.230 Z: 7 4.010 1.335 0.639 0.305 0.833 0.667 O 1.115 Z: 13 8.577 1.751 0.427 0.624 0.750 0.667 CB 1.176 Z: 6 2.446 1.506 0.527 0.415 0.800 0.600 CB 0.650 Z: 6 3.585 1.379 0.251 0.468 1.000 0.200 CB 0.961 Z: 7 5.864 1.247 1.151 0.706 0.833 0.833 O 0.888 Z: 6 3.438 1.564 -0.035 0.526 1.000 0.600 CB 0.992 Z: 11 4.900 1.697 0.391 0.288 0.700 0.500 CB 1.190 Z: 7 2.435 1.561 0.505 0.226 0.667 0.500 CB 0.875 Z: 9 3.250 1.556 0.477 0.455 0.625 0.375 CB 0.837 Z: 6 2.730 1.187 0.436 0.312 1.000 0.600 N 0.882 7 1.904 1.294 0.373 0.248 0.833 0.500 CB 0.702 ? Z: 15 8.188 1.649 0.542 0.413 0.786 0.429 CB 1.199 6 residues pruned to eliminate duplicates Z: 19 7.802 1.757 0.204 0.299 0.889 0.611 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 2.631 0.994 0.721 0.549 0.800 0.600 C 0.820 Z: 9 2.852 1.696 0.245 0.187 0.625 0.625 CB 1.112 Z: 6 4.027 1.580 0.173 0.471 0.800 0.800 CB 1.251 Z: 7 3.405 1.160 0.525 0.646 0.833 0.500 O 0.823 Z: 8 2.378 1.266 0.646 0.625 0.714 0.571 CB 0.537 Z: 8 3.325 1.624 0.201 0.516 0.857 0.429 CB 0.739 Z: 9 2.903 1.326 0.941 0.274 0.500 0.375 CB 1.030 Z: 8 8.748 1.647 0.382 0.581 1.000 0.429 CB 1.344 Z: 6 9.116 2.114 0.210 0.793 1.000 0.800 CB 1.233 6 residues pruned to eliminate duplicates 8 1.606 1.599 -0.043 0.295 0.571 0.429 CB 0.873 ? Z: 6 3.910 1.480 0.575 0.529 0.800 0.600 CA 0.911 Z: 12 3.577 1.618 0.354 0.238 0.727 0.545 CB 0.918 Z: 8 2.949 1.374 0.486 0.362 0.714 0.429 CB 0.887 Z: 8 2.121 1.499 0.319 0.315 0.857 0.429 CB 0.580 6 1.443 1.247 0.123 0.100 0.800 0.600 O 0.960 ? Z: 7 3.851 1.736 0.529 0.328 0.667 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 7 5.884 1.310 0.848 0.638 1.000 0.667 N 0.872 Z: 7 5.134 1.168 0.713 0.792 0.833 0.667 O 0.972 Z: 7 7.917 1.475 0.596 0.847 1.000 0.833 N 1.020 Z: 16 15.333 1.861 0.405 0.543 1.000 0.800 CB 1.451 20 residues pruned to eliminate duplicates Z: 12 5.023 1.884 0.020 0.341 0.909 0.273 CB 1.031 19 residues pruned to eliminate duplicates Z: 6 2.360 1.297 0.400 0.293 0.800 0.600 CB 0.916 Z: 8 2.704 1.559 0.466 0.221 0.571 0.429 N 1.085 Z: 6 5.722 1.642 0.452 0.668 1.000 0.800 CB 0.918 Z: 8 4.252 1.556 0.255 0.567 0.714 0.571 CB 1.080 Z: 7 4.250 1.360 0.166 0.791 1.000 0.500 O 0.847 Z: 6 7.701 1.767 0.371 0.592 1.000 0.600 CB 1.301 Z: 9 2.587 1.479 0.493 0.062 0.625 0.250 O 1.178 Z: 9 4.802 1.560 0.366 0.551 0.750 0.375 N 1.011 Z: 6 3.314 1.520 0.139 0.360 0.800 0.400 N 1.243 Z: 6 4.941 1.736 0.164 0.755 0.800 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 8 2.192 1.480 0.294 0.404 0.571 0.429 CB 0.838 Using tripeptides from previous cycle as seeds Z: 8 4.613 1.190 0.552 0.527 1.000 0.714 CB 0.920 Z: 6 3.400 1.563 0.315 0.259 0.800 0.600 O 1.219 Z: 6 6.360 1.712 0.413 0.421 1.000 0.400 O 1.276 Z: 6 2.772 1.170 0.479 0.652 1.000 0.400 CB 0.622 5 residues pruned to eliminate duplicates Z: 6 4.220 1.305 0.362 0.661 1.000 0.800 CA 0.914 6 residues pruned to eliminate duplicates Z: 7 3.223 1.647 0.393 0.263 0.667 0.167 CB 1.127 6 residues pruned to eliminate duplicates Z: 6 3.126 1.730 -0.070 0.521 1.000 0.800 CB 0.851 8 residues pruned to eliminate duplicates Z: 8 3.842 1.602 0.432 0.256 0.714 0.286 N 1.173 5 residues pruned to eliminate duplicates Z: 6 9.281 1.765 0.559 0.834 1.000 1.000 CB 1.131 Z: 9 11.446 1.727 0.726 0.742 0.875 0.625 CB 1.250 5 residues pruned to eliminate duplicates Z: 8 13.035 1.826 0.550 0.774 1.000 0.857 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 7.460 1.849 0.667 0.693 0.833 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 8 9.950 1.664 0.770 0.715 1.000 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 7 6.635 1.966 0.516 0.656 0.833 0.833 CB 0.943 7 residues pruned to eliminate duplicates Z: 10 9.936 1.779 0.248 0.665 1.000 0.667 CB 1.281 21 residues pruned to eliminate duplicates Z: 6 3.982 1.399 0.741 0.443 0.800 0.200 N 0.969 Z: 6 2.231 1.410 0.292 0.528 1.000 0.400 CB 0.533 Z: 12 6.362 1.629 0.492 0.447 0.818 0.273 CB 1.019 6 residues pruned to eliminate duplicates Z: 9 2.850 1.620 0.274 0.126 0.750 0.250 CB 1.039 Z: 8 5.774 1.829 0.309 0.807 1.000 0.714 CB 0.697 8 residues pruned to eliminate duplicates Z: 8 6.309 1.895 0.590 0.662 0.714 0.714 CB 0.954 6 residues pruned to eliminate duplicates Z: 6 9.834 2.008 0.446 0.862 1.000 1.000 CB 1.112 7 residues pruned to eliminate duplicates Z: 6 8.638 2.021 0.299 0.860 1.000 0.800 CB 1.082 6 residues pruned to eliminate duplicates Z: 9 2.882 1.849 0.271 0.500 0.750 0.625 CB 0.579 Z: 8 10.735 1.836 0.419 0.889 1.000 0.857 CB 1.121 17 residues pruned to eliminate duplicates Z: 8 7.223 1.714 0.367 0.682 0.857 0.429 CB 1.150 8 residues pruned to eliminate duplicates Z: 9 8.014 1.871 0.231 0.751 0.875 0.625 CB 1.124 8 residues pruned to eliminate duplicates Z: 8 7.361 1.893 0.181 0.864 1.000 0.714 CB 0.913 8 residues pruned to eliminate duplicates Z: 14 8.886 1.871 0.237 0.535 0.769 0.462 O 1.338 14 residues pruned to eliminate duplicates Z: 6 5.504 1.685 0.515 0.498 0.800 0.400 N 1.207 Z: 8 10.547 1.782 0.396 0.774 1.000 0.714 O 1.257 5 residues pruned to eliminate duplicates Z: 10 6.962 1.560 0.754 0.666 0.778 0.667 CB 0.935 10 residues pruned to eliminate duplicates Z: 12 10.608 1.988 0.262 0.498 0.818 0.545 CB 1.561 21 residues pruned to eliminate duplicates Z: 11 5.823 1.847 0.328 0.463 0.600 0.600 O 1.299 11 residues pruned to eliminate duplicates Z: 12 11.725 2.096 0.242 0.607 0.818 0.545 CB 1.499 12 residues pruned to eliminate duplicates Z: 11 10.211 2.076 0.444 0.544 0.700 0.400 O 1.474 11 residues pruned to eliminate duplicates Z: 14 11.461 1.906 0.251 0.585 0.846 0.615 CB 1.452 14 residues pruned to eliminate duplicates Z: 17 7.983 1.843 0.160 0.471 0.812 0.562 CB 1.183 17 residues pruned to eliminate duplicates Z: 8 5.997 1.782 0.187 0.537 0.857 0.429 CB 1.207 9 residues pruned to eliminate duplicates Z: 9 11.802 1.716 0.390 0.850 1.000 0.875 CB 1.295 8 residues pruned to eliminate duplicates Z: 6 8.160 1.769 0.352 0.822 1.000 0.800 CB 1.154 6 residues pruned to eliminate duplicates Z: 6 5.620 1.745 0.284 0.759 0.800 0.600 N 1.114 6 residues pruned to eliminate duplicates Z: 10 7.375 1.603 0.349 0.564 1.000 0.556 N 1.068 10 residues pruned to eliminate duplicates Z: 6 3.116 1.561 0.430 0.680 0.600 0.600 CB 0.881 6 residues pruned to eliminate duplicates Z: 10 7.320 1.684 0.189 0.523 0.889 0.444 CB 1.340 7 residues pruned to eliminate duplicates Z: 8 8.065 1.662 0.289 0.793 0.857 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 7 7.026 1.783 0.100 0.621 1.000 0.333 CB 1.305 7 residues pruned to eliminate duplicates Z: 6 3.638 1.738 0.307 0.482 0.600 0.200 O 1.216 6 residues pruned to eliminate duplicates Z: 7 9.174 1.790 0.241 0.641 1.000 0.500 N 1.477 7 residues pruned to eliminate duplicates Z: 10 7.924 1.769 0.279 0.495 0.889 0.444 O 1.320 10 residues pruned to eliminate duplicates Z: 7 6.102 1.826 0.416 0.542 0.833 0.167 CB 1.109 7 residues pruned to eliminate duplicates Z: 10 7.063 1.589 0.432 0.691 0.889 0.444 CB 0.977 9 residues pruned to eliminate duplicates Z: 9 6.830 1.691 0.013 0.746 1.000 0.250 CB 1.131 9 residues pruned to eliminate duplicates Z: 9 4.216 1.564 -0.078 0.707 0.875 0.875 O 0.978 9 residues pruned to eliminate duplicates Z: 10 6.876 1.719 0.170 0.391 0.889 0.556 CB 1.439 20 residues pruned to eliminate duplicates Z: 8 10.429 1.659 0.701 0.738 1.000 0.714 CB 1.128 9 residues pruned to eliminate duplicates Z: 8 10.095 1.953 0.449 0.817 0.857 0.714 CB 1.194 14 residues pruned to eliminate duplicates Z: 11 11.300 1.779 0.438 0.745 0.900 0.500 CB 1.246 8 residues pruned to eliminate duplicates Z: 7 7.731 1.904 0.300 0.662 1.000 0.667 CB 1.098 8 residues pruned to eliminate duplicates Z: 11 11.464 1.765 0.391 0.775 0.900 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 10 9.461 1.801 0.601 0.483 0.778 0.222 CB 1.431 Z: 11 12.014 1.762 0.473 0.808 0.900 0.800 O 1.243 20 residues pruned to eliminate duplicates Z: 8 13.384 1.889 0.504 0.882 1.000 0.857 N 1.288 9 residues pruned to eliminate duplicates Z: 9 16.015 1.904 0.416 0.823 1.000 0.750 O 1.587 9 residues pruned to eliminate duplicates Z: 10 4.468 1.558 0.615 0.383 0.667 0.333 CB 1.006 Z: 14 6.861 1.599 0.152 0.796 0.846 0.615 CB 0.942 19 residues pruned to eliminate duplicates Z: 11 7.616 1.616 0.444 0.797 0.700 0.500 CB 1.137 11 residues pruned to eliminate duplicates Z: 8 4.436 1.658 0.166 0.565 0.714 0.429 CB 1.141 8 residues pruned to eliminate duplicates Z: 14 9.011 1.639 0.551 0.539 0.769 0.462 N 1.230 13 residues pruned to eliminate duplicates Z: 7 10.103 1.807 0.218 0.836 1.000 0.833 O 1.402 9 residues pruned to eliminate duplicates Z: 7 6.916 1.686 0.506 0.798 0.833 0.833 CB 1.028 7 residues pruned to eliminate duplicates Z: 8 4.371 1.630 0.467 0.672 0.714 0.571 CB 0.826 8 residues pruned to eliminate duplicates Z: 10 6.572 1.639 0.498 0.739 0.778 0.556 N 0.925 10 residues pruned to eliminate duplicates Z: 12 6.053 1.649 0.273 0.616 0.727 0.455 N 1.072 12 residues pruned to eliminate duplicates Z: 7 5.682 1.981 0.045 0.347 0.833 0.500 CB 1.587 10 residues pruned to eliminate duplicates Z: 7 2.925 1.281 -0.008 0.522 1.000 0.500 CB 0.920 6 residues pruned to eliminate duplicates Z: 7 3.747 1.362 0.493 0.434 1.000 0.667 N 0.805 Z: 6 2.458 1.879 0.200 0.425 0.400 0.400 CB 1.318 6 residues pruned to eliminate duplicates Z: 10 6.244 1.712 0.194 0.437 0.778 0.222 CB 1.398 10 residues pruned to eliminate duplicates Z: 8 7.542 1.890 0.205 0.573 0.857 0.571 O 1.361 14 residues pruned to eliminate duplicates Z: 8 5.713 1.740 -0.026 0.664 0.857 0.857 CB 1.277 17 residues pruned to eliminate duplicates Z: 6 4.463 1.837 -0.028 0.579 0.800 0.400 O 1.295 6 residues pruned to eliminate duplicates 6 0.868 1.479 0.159 0.100 0.400 0.400 N 0.943 ? Z: 14 4.734 1.731 0.049 0.222 0.846 0.615 N 1.183 13 residues pruned to eliminate duplicates Z: 6 3.916 1.828 0.353 0.415 0.600 0.600 O 1.290 6 residues pruned to eliminate duplicates Z: 8 4.066 1.778 0.111 0.308 0.714 0.429 CB 1.348 8 residues pruned to eliminate duplicates Z: 14 4.005 1.551 0.708 0.150 0.615 0.231 N 1.048 14 residues pruned to eliminate duplicates Z: 10 6.032 1.600 0.559 0.387 0.778 0.222 N 1.169 10 residues pruned to eliminate duplicates Z: 7 6.167 1.660 0.269 0.682 1.000 0.833 N 1.012 7 residues pruned to eliminate duplicates Z: 11 4.451 1.617 0.160 0.477 0.800 0.500 N 0.960 11 residues pruned to eliminate duplicates Z: 6 5.411 1.866 -0.083 0.666 1.000 1.000 CB 1.212 7 residues pruned to eliminate duplicates Z: 9 8.619 1.776 0.509 0.573 0.750 0.750 N 1.413 Z: 7 3.049 1.378 0.470 0.446 0.667 0.500 N 0.974 7 residues pruned to eliminate duplicates Z: 12 8.577 1.618 0.613 0.409 0.818 0.545 N 1.333 11 residues pruned to eliminate duplicates Z: 6 6.817 1.593 0.621 0.763 0.800 0.600 O 1.169 6 residues pruned to eliminate duplicates Z: 8 3.666 1.614 0.215 0.485 0.714 0.429 O 1.004 5 residues pruned to eliminate duplicates Z: 7 6.740 1.516 0.543 0.694 1.000 0.500 N 0.984 7 residues pruned to eliminate duplicates Z: 9 7.850 1.596 0.365 0.510 1.000 0.375 CB 1.261 9 residues pruned to eliminate duplicates Z: 8 5.845 1.660 0.036 0.744 0.857 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 7.254 1.723 0.280 0.651 1.000 1.000 CB 1.167 7 residues pruned to eliminate duplicates Z: 16 6.746 1.575 0.397 0.328 0.800 0.400 CB 1.195 14 residues pruned to eliminate duplicates Z: 8 7.809 1.573 0.547 0.669 1.000 0.714 CB 1.038 8 residues pruned to eliminate duplicates Z: 14 4.553 1.450 0.721 0.283 0.615 0.308 CB 1.051 Z: 9 7.702 1.498 0.293 0.784 0.875 0.375 N 1.251 11 residues pruned to eliminate duplicates Z: 7 2.862 1.394 0.546 0.517 0.667 0.500 CB 0.800 Z: 6 3.503 1.149 0.811 0.477 0.800 0.800 CB 0.963 Z: 9 13.119 1.923 0.708 0.796 1.000 0.625 CB 1.090 Z: 9 8.754 1.859 0.490 0.808 0.875 0.750 CB 0.977 9 residues pruned to eliminate duplicates Z: 7 11.262 1.964 0.423 0.900 1.000 1.000 CB 1.175 7 residues pruned to eliminate duplicates Z: 8 12.613 1.946 0.577 0.790 1.000 0.857 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 8.097 1.879 0.884 0.525 0.833 0.333 CB 1.093 7 residues pruned to eliminate duplicates Z: 6 4.155 1.813 0.235 0.383 0.800 0.000 CB 1.174 Z: 6 5.521 1.325 0.417 0.838 1.000 0.800 O 0.983 Z: 6 6.163 1.586 0.435 0.479 1.000 0.800 N 1.237 Z: 8 6.125 1.291 0.688 0.511 1.000 0.571 N 1.051 7 residues pruned to eliminate duplicates Z: 6 2.241 1.129 1.315 0.462 0.600 0.600 N 0.664 Z: 9 8.952 1.780 0.332 0.730 0.750 0.750 CB 1.446 Z: 9 8.846 1.690 0.629 0.640 0.875 0.625 O 1.139 9 residues pruned to eliminate duplicates Z: 7 10.213 1.968 0.156 0.789 1.000 0.667 O 1.423 16 residues pruned to eliminate duplicates Z: 7 13.552 1.962 0.308 0.822 1.000 0.667 O 1.632 7 residues pruned to eliminate duplicates Z: 9 8.315 1.639 0.409 0.784 0.875 0.750 O 1.133 9 residues pruned to eliminate duplicates Z: 7 12.210 1.940 0.306 0.791 1.000 0.833 O 1.523 6 residues pruned to eliminate duplicates Z: 9 7.103 1.714 0.149 0.727 0.875 0.625 O 1.187 9 residues pruned to eliminate duplicates Z: 9 3.278 1.630 0.174 0.469 0.625 0.375 CB 1.000 8 residues pruned to eliminate duplicates Z: 8 8.941 1.707 0.705 0.877 1.000 0.857 CB 0.843 7 residues pruned to eliminate duplicates Z: 8 13.215 1.821 0.758 0.852 1.000 0.857 CB 1.154 8 residues pruned to eliminate duplicates Z: 6 8.403 1.803 0.945 0.868 1.000 1.000 CB 0.783 6 residues pruned to eliminate duplicates Z: 9 4.772 1.718 0.680 0.527 0.500 0.375 CB 1.139 9 residues pruned to eliminate duplicates Z: 9 10.532 1.812 1.020 0.748 0.875 0.750 CB 0.932 8 residues pruned to eliminate duplicates Z: 9 7.609 1.630 0.694 0.837 0.875 0.750 CB 0.833 9 residues pruned to eliminate duplicates Z: 13 6.619 1.566 0.490 0.592 0.917 0.583 CB 0.818 13 residues pruned to eliminate duplicates Z: 6 4.656 1.885 0.611 0.399 0.600 0.000 N 1.272 Z: 7 7.272 1.652 0.579 0.790 1.000 0.500 CB 0.882 6 residues pruned to eliminate duplicates Z: 10 5.509 1.490 0.418 0.707 0.889 0.333 CB 0.811 7 residues pruned to eliminate duplicates Z: 9 8.180 1.521 0.636 0.807 1.000 0.500 CB 0.889 10 residues pruned to eliminate duplicates Z: 8 5.731 1.597 0.612 0.713 0.714 0.571 CB 0.971 8 residues pruned to eliminate duplicates 255 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 6 D: 7 E: 7 F: 16 G: 6 H: 7 I: 10 J: 6 K: 7 L: 9 M: 9 N: 11 O: 9 P: 10 Q: 13 R: 11 S: 13 T: 9 U: 6 V: 11 W: 10 X: 9 Y: 10 Z: 13 Z: 13 CC for partial structure against native data = 13.95 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.445, Connect. = 0.567 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.582 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.624 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.638 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.647 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.654 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2525 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 613 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.893 1.765 0.267 0.305 0.833 0.500 CB 1.332 B: 6 7.265 1.999 0.217 0.384 1.000 0.600 CB 1.510 7 residues pruned to eliminate duplicates C: 10 4.277 1.654 0.392 0.234 0.889 0.444 CB 0.949 10 residues pruned to eliminate duplicates D: 8 9.425 1.733 0.632 0.885 0.714 0.571 CB 1.273 E: 9 8.922 1.765 0.690 0.627 0.750 0.500 CB 1.252 F: 6 5.190 1.758 0.341 0.578 1.000 0.600 CB 0.913 G: 8 6.006 1.815 0.223 0.604 0.714 0.571 CB 1.296 8 residues pruned to eliminate duplicates H: 13 11.755 1.664 0.604 0.679 1.000 0.667 CB 1.078 I: 11 6.821 1.601 0.198 0.826 0.900 0.800 CB 0.942 J: 6 5.289 1.261 0.584 0.668 1.000 0.400 CB 1.014 K: 10 11.714 1.783 0.616 0.810 0.889 0.778 CB 1.164 L: 8 6.806 1.617 0.399 0.712 1.000 0.714 CB 0.939 M: 9 5.648 1.702 0.193 0.359 0.875 0.500 CB 1.308 N: 6 7.951 1.489 0.513 0.826 1.000 0.800 CB 1.190 O: 7 6.183 1.725 0.310 0.611 0.833 0.500 CB 1.206 P: 10 9.685 1.802 0.569 0.825 1.000 0.667 CB 0.862 Q: 8 7.432 1.830 0.492 0.499 0.857 0.571 CB 1.201 R: 6 3.397 1.842 1.111 0.293 0.600 0.400 CB 0.821 6 1.459 1.559 1.082 0.292 0.400 0.400 CB 0.634 ? S: 6 11.433 1.829 0.815 0.757 1.000 0.600 CB 1.225 T: 7 7.283 1.558 0.413 0.634 1.000 0.500 N 1.191 U: 6 3.401 1.504 0.473 0.476 0.600 0.400 O 1.173 V: 7 5.824 1.569 0.379 0.502 0.833 0.500 CB 1.316 W: 8 10.949 2.052 0.304 0.841 1.000 0.857 CB 1.153 X: 6 4.105 1.794 0.130 0.482 0.800 0.400 CB 1.152 Y: 7 11.885 1.949 0.611 0.777 0.833 0.667 CB 1.451 10 residues pruned to eliminate duplicates Z: 8 2.465 1.581 0.253 0.320 0.571 0.571 CB 1.003 Z: 8 2.449 1.362 0.222 0.227 0.857 0.429 CB 0.892 Z: 9 4.012 1.432 0.371 0.331 0.875 0.375 O 0.993 Z: 7 6.449 1.409 0.405 0.872 1.000 1.000 CB 0.969 Z: 6 4.530 1.535 0.278 0.665 1.000 0.800 CB 0.886 6 residues pruned to eliminate duplicates Z: 8 10.889 1.973 0.374 0.808 1.000 0.857 CB 1.161 Z: 7 4.207 1.558 0.446 0.468 0.833 0.500 CB 0.945 Z: 7 6.639 1.892 0.217 0.535 1.000 0.667 CB 1.138 Z: 6 2.740 1.593 0.171 0.456 0.800 0.600 CB 0.858 Z: 6 5.536 1.668 0.558 0.473 0.800 0.600 CB 1.223 Z: 7 4.897 1.598 0.300 0.417 0.833 0.667 O 1.259 Z: 8 3.377 1.381 0.391 0.515 0.857 0.571 CB 0.764 Z: 7 2.362 1.748 0.188 0.401 0.500 0.333 CB 1.031 Z: 11 8.304 1.887 0.182 0.617 0.800 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 8 5.449 1.590 0.572 0.302 0.857 0.429 N 1.199 Z: 9 3.339 1.488 0.253 0.348 0.625 0.250 CB 1.194 Z: 6 3.350 1.742 0.320 0.429 0.600 0.400 O 1.168 Z: 7 3.623 1.427 0.523 0.383 0.667 0.500 O 1.157 Z: 10 3.534 1.482 0.306 0.410 0.667 0.333 N 1.004 Z: 10 2.942 1.704 0.196 0.204 0.667 0.333 CB 1.025 Z: 6 5.419 1.520 0.128 0.643 1.000 0.600 O 1.237 Z: 13 4.559 1.488 0.336 0.311 0.667 0.500 CB 1.225 Z: 12 2.396 1.588 0.388 0.231 0.455 0.364 O 0.987 Z: 6 2.538 1.786 0.197 0.321 0.600 0.400 CB 1.077 Z: 6 3.303 1.649 0.428 0.285 0.800 0.400 CB 0.999 Z: 7 4.752 1.431 0.627 0.514 0.667 0.500 O 1.233 Z: 6 8.092 1.645 0.458 0.766 1.000 1.000 N 1.191 7 residues pruned to eliminate duplicates Z: 8 2.982 1.477 0.657 0.206 0.571 0.571 CB 1.141 Z: 7 6.381 1.740 0.773 0.693 0.833 0.833 CB 0.850 Z: 8 2.207 1.482 0.165 0.214 0.571 0.429 CB 1.184 Z: 6 3.414 1.620 0.711 0.296 0.600 0.600 O 1.153 Z: 6 4.184 1.737 0.052 0.500 0.800 0.600 CB 1.281 7 1.303 1.322 0.186 0.263 0.500 0.500 O 0.889 ? Z: 8 12.668 2.006 0.522 0.875 0.857 0.857 CB 1.331 15 residues pruned to eliminate duplicates Z: 7 5.509 1.301 0.748 0.729 1.000 0.667 CB 0.804 Z: 8 4.592 1.503 0.693 0.796 0.857 0.857 CB 0.614 Z: 7 7.520 1.763 0.334 0.788 1.000 0.833 CB 1.013 Z: 6 3.699 1.478 -0.093 0.490 1.000 0.800 CB 1.247 6 residues pruned to eliminate duplicates Z: 6 2.590 1.621 0.121 0.296 0.600 0.200 CB 1.335 Z: 7 5.465 1.680 0.475 0.716 0.667 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 9 3.767 1.808 0.514 0.316 0.500 0.500 CB 1.193 Z: 9 4.314 1.446 0.565 0.287 0.875 0.500 CB 0.978 Z: 7 3.654 1.694 0.304 0.228 0.667 0.333 CB 1.392 Z: 6 4.252 1.542 0.728 0.622 0.600 0.400 O 1.060 6 1.984 1.164 1.036 0.297 0.800 0.400 CB 0.587 ? Z: 9 8.858 1.752 0.488 0.699 1.000 0.625 CB 1.002 Z: 6 3.608 1.181 1.486 0.341 0.800 0.600 CB 0.816 Z: 9 4.981 1.511 0.488 0.361 0.750 0.375 N 1.213 Z: 9 6.051 1.734 0.365 0.400 0.750 0.625 O 1.339 6 residues pruned to eliminate duplicates Z: 10 2.413 1.412 0.249 0.243 0.667 0.222 CB 0.921 Z: 8 3.264 1.559 0.256 0.258 0.714 0.714 CB 1.164 Z: 9 2.504 1.786 0.730 0.062 0.500 0.125 CB 1.019 Z: 7 4.682 1.494 0.469 0.561 0.833 0.667 CB 0.985 Z: 7 2.615 1.277 0.852 0.246 0.667 0.333 CB 0.907 Z: 6 2.445 1.474 -0.020 0.298 0.800 0.400 CB 1.186 Z: 10 4.577 1.507 0.581 0.230 0.778 0.556 N 1.128 Z: 7 3.900 1.537 0.426 0.479 0.667 0.500 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 3.072 1.669 0.379 0.400 0.600 0.400 CB 1.106 6 1.717 1.301 0.604 0.283 0.600 0.600 CB 0.783 ? Z: 9 3.363 1.548 0.455 0.170 0.625 0.250 CB 1.260 Z: 6 2.172 1.345 0.988 0.421 0.800 0.800 CB 0.493 Z: 7 3.330 1.425 0.347 0.677 0.667 0.500 O 0.902 Z: 8 8.104 1.931 0.175 0.847 1.000 0.857 CB 1.002 Z: 9 3.524 1.478 0.456 0.391 0.750 0.625 CB 0.866 Z: 11 3.450 1.486 0.540 0.145 0.700 0.300 O 1.056 Z: 6 2.260 1.406 -0.071 0.573 0.800 0.400 CB 0.901 Z: 6 3.708 1.422 0.363 0.434 0.800 0.800 O 1.145 Z: 6 6.279 1.796 0.607 0.448 0.800 0.800 N 1.283 6 residues pruned to eliminate duplicates Z: 7 6.234 1.637 0.367 0.565 0.833 0.667 CB 1.281 7 1.148 1.261 0.438 0.396 0.833 0.667 CB 0.346 ? Z: 6 4.057 1.424 0.753 0.523 1.000 0.600 CB 0.711 Z: 6 5.430 1.658 0.621 0.302 0.800 0.400 CB 1.410 Z: 7 2.933 1.325 0.303 0.291 0.833 0.833 CB 1.051 Z: 11 3.173 1.357 0.384 0.277 0.600 0.400 O 1.145 Z: 9 3.384 1.719 0.699 0.216 0.625 0.375 CB 0.916 6 1.883 1.606 1.390 0.434 0.600 0.600 N 0.391 ? Z: 6 5.279 1.217 0.956 0.729 1.000 0.800 CB 0.807 5 residues pruned to eliminate duplicates Z: 9 6.442 1.570 0.573 0.394 0.875 0.375 CB 1.178 Z: 6 2.849 1.437 0.204 0.387 0.800 0.400 O 1.038 Z: 7 3.588 1.273 0.377 0.423 1.000 0.333 CB 0.905 Z: 12 4.268 1.474 0.553 0.426 0.636 0.273 CB 0.954 6 1.563 1.211 0.196 0.296 0.600 0.600 N 1.010 ? Z: 6 3.675 1.603 0.685 0.298 0.600 0.600 O 1.272 6 1.080 1.280 0.667 0.296 0.800 0.400 CB 0.355 ? Z: 7 4.182 1.572 0.315 0.649 0.667 0.500 O 1.079 Z: 9 4.932 1.627 0.215 0.568 0.875 0.625 CB 0.944 8 residues pruned to eliminate duplicates Z: 8 3.320 1.403 0.200 0.553 0.714 0.429 CB 0.991 6 1.748 1.559 0.434 0.273 0.400 0.400 CB 1.131 ? Z: 9 3.009 1.271 0.208 0.306 0.875 0.375 N 0.983 Z: 6 4.092 1.526 0.766 0.274 0.800 0.600 O 1.097 Z: 11 3.070 1.407 0.333 0.238 0.600 0.500 O 1.170 6 1.104 1.146 0.094 0.279 0.600 0.400 CB 0.843 ? Z: 9 3.983 1.438 0.738 0.223 0.750 0.375 N 1.040 7 1.285 1.274 0.178 0.355 0.833 0.500 CB 0.491 ? Z: 10 2.288 1.384 0.124 0.443 0.778 0.556 CB 0.668 Z: 6 3.082 1.292 0.277 0.673 1.000 0.800 CB 0.712 Z: 6 2.798 1.173 0.266 0.432 1.000 1.000 CB 0.904 Z: 6 2.361 1.522 0.133 0.356 0.600 0.600 CB 1.192 Z: 6 2.004 1.232 0.448 0.315 0.600 0.400 O 1.028 Z: 11 3.331 1.443 0.007 0.341 0.800 0.400 N 1.078 Z: 7 2.635 1.461 0.717 0.577 0.667 0.667 CB 0.597 Z: 10 2.498 1.284 0.407 0.248 0.778 0.556 CB 0.792 Z: 8 3.575 1.638 0.465 0.213 0.714 0.286 CB 1.106 Z: 6 2.563 1.377 0.176 0.447 0.800 0.400 CB 0.935 Z: 8 2.197 1.087 0.251 0.451 0.714 0.429 CB 0.899 Z: 7 2.132 1.449 0.373 0.294 0.500 0.500 CB 1.102 Z: 6 2.191 1.376 0.059 0.285 0.800 0.400 CB 1.071 Z: 6 4.516 1.460 0.309 0.851 1.000 0.800 N 0.782 Z: 7 2.040 1.361 0.509 0.249 0.500 0.333 N 1.084 Z: 6 2.663 1.383 0.083 0.480 0.800 0.600 CB 1.015 7 1.822 1.392 0.111 0.229 0.667 0.333 CB 0.989 ? 8 1.775 1.217 0.094 0.266 0.857 0.429 CB 0.767 ? Z: 7 3.091 1.486 0.877 0.083 0.833 0.167 N 0.931 Using tripeptides from previous cycle as seeds Z: 6 2.767 1.613 0.182 0.299 0.800 0.200 CB 1.015 Z: 6 4.956 1.440 0.984 0.337 0.800 0.400 O 1.159 Z: 7 2.905 1.505 0.791 0.212 0.667 0.500 CB 0.927 Z: 6 3.441 1.686 0.165 0.361 1.000 0.000 CB 0.910 6 residues pruned to eliminate duplicates Z: 7 6.336 1.784 0.588 0.498 0.833 0.167 CB 1.098 7 residues pruned to eliminate duplicates Z: 6 6.095 1.566 0.453 0.419 1.000 0.200 N 1.302 Z: 6 4.935 1.326 0.480 0.859 1.000 1.000 CB 0.828 6 residues pruned to eliminate duplicates Z: 9 4.043 1.490 0.727 0.290 0.750 0.500 CB 0.938 Z: 8 3.694 1.390 0.070 0.490 1.000 0.714 N 0.948 Z: 8 3.806 1.337 0.433 0.551 0.857 0.714 N 0.833 5 residues pruned to eliminate duplicates Z: 8 6.529 1.522 0.330 0.743 1.000 0.857 CB 0.980 9 residues pruned to eliminate duplicates Z: 11 8.243 1.781 0.159 0.636 0.900 0.500 CB 1.235 10 residues pruned to eliminate duplicates Z: 11 12.141 1.964 0.252 0.712 1.000 0.700 CB 1.288 13 residues pruned to eliminate duplicates Z: 11 12.057 1.744 0.505 0.861 1.000 0.700 CB 1.067 11 residues pruned to eliminate duplicates Z: 16 7.237 1.699 0.484 0.382 0.867 0.400 CB 0.969 16 residues pruned to eliminate duplicates Z: 7 7.375 1.792 0.389 0.733 0.833 0.833 N 1.178 7 residues pruned to eliminate duplicates Z: 11 11.194 2.051 0.297 0.618 0.900 0.700 CB 1.322 10 residues pruned to eliminate duplicates Z: 11 10.809 1.921 0.199 0.817 1.000 0.800 CB 1.127 11 residues pruned to eliminate duplicates Z: 12 9.667 2.021 0.385 0.516 0.818 0.545 CB 1.252 12 residues pruned to eliminate duplicates Z: 12 10.019 2.011 0.381 0.598 0.818 0.364 CB 1.211 11 residues pruned to eliminate duplicates Z: 14 12.023 1.924 0.338 0.578 0.923 0.538 CB 1.302 13 residues pruned to eliminate duplicates Z: 14 14.968 1.874 0.405 0.600 1.000 0.769 CB 1.433 14 residues pruned to eliminate duplicates Z: 12 5.277 1.790 0.380 0.249 0.909 0.364 CB 0.945 9 residues pruned to eliminate duplicates Z: 7 4.051 1.353 0.312 0.395 1.000 0.500 O 1.041 7 residues pruned to eliminate duplicates Z: 7 5.576 1.592 0.647 0.400 0.667 0.500 N 1.447 6 residues pruned to eliminate duplicates Z: 7 6.174 1.802 0.342 0.468 1.000 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 10 9.328 1.749 0.526 0.853 1.000 0.778 CB 0.861 Z: 7 4.625 1.812 0.226 0.745 0.833 0.500 CB 0.818 7 residues pruned to eliminate duplicates Z: 7 7.623 1.796 0.247 0.818 1.000 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 7 4.967 1.888 0.641 0.160 0.667 0.333 N 1.487 4 residues pruned to eliminate duplicates Z: 6 6.640 1.713 0.361 0.757 0.800 0.400 N 1.266 6 residues pruned to eliminate duplicates Z: 6 3.912 1.750 0.359 0.238 0.800 0.200 CB 1.246 Z: 6 3.686 1.497 0.424 0.548 1.000 0.200 CB 0.738 5 residues pruned to eliminate duplicates Z: 9 10.862 1.885 0.299 0.773 1.000 0.750 CB 1.233 8 residues pruned to eliminate duplicates Z: 9 11.512 1.930 0.420 0.772 1.000 0.625 CB 1.167 18 residues pruned to eliminate duplicates Z: 8 11.865 2.026 0.500 0.849 1.000 1.000 CB 1.094 8 residues pruned to eliminate duplicates Z: 10 5.894 1.846 0.200 0.569 0.667 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 9 10.482 2.007 0.775 0.531 0.750 0.750 CB 1.345 9 residues pruned to eliminate duplicates Z: 7 3.409 1.738 0.409 0.248 0.833 0.833 CB 0.912 Z: 8 5.825 1.803 0.252 0.875 1.000 1.000 CB 0.709 7 residues pruned to eliminate duplicates Z: 6 5.473 1.699 0.201 0.672 1.000 1.000 CB 1.023 5 residues pruned to eliminate duplicates Z: 6 4.693 1.763 0.326 0.804 1.000 0.800 CB 0.688 6 residues pruned to eliminate duplicates Z: 8 7.942 1.693 0.546 0.873 1.000 0.714 CB 0.835 8 residues pruned to eliminate duplicates Z: 8 6.406 1.573 0.539 0.828 0.857 0.571 CB 0.879 7 residues pruned to eliminate duplicates Z: 10 13.191 1.715 0.773 0.755 0.889 0.667 CB 1.297 7 residues pruned to eliminate duplicates Z: 9 13.986 1.791 0.800 0.781 0.875 0.625 CB 1.369 9 residues pruned to eliminate duplicates Z: 12 7.775 1.556 0.658 0.403 0.818 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 9 13.469 1.769 0.805 0.844 1.000 0.875 CB 1.109 9 residues pruned to eliminate duplicates Z: 12 6.039 1.676 0.309 0.434 0.727 0.364 N 1.222 12 residues pruned to eliminate duplicates Z: 9 12.703 1.752 0.810 0.823 0.875 0.625 CB 1.223 9 residues pruned to eliminate duplicates Z: 10 5.411 1.486 0.861 0.242 0.889 0.111 O 0.988 5 residues pruned to eliminate duplicates Z: 7 5.985 1.691 0.042 0.758 1.000 0.667 O 1.102 Z: 6 5.128 1.807 0.013 0.539 0.800 0.600 O 1.507 6 residues pruned to eliminate duplicates Z: 8 6.282 1.568 0.455 0.511 0.857 0.571 O 1.201 7 residues pruned to eliminate duplicates Z: 6 5.400 1.651 0.281 0.782 1.000 0.600 CB 0.891 6 residues pruned to eliminate duplicates Z: 7 4.480 1.595 0.460 0.653 0.667 0.167 N 1.022 7 residues pruned to eliminate duplicates Z: 6 3.554 1.695 0.275 0.619 0.600 0.000 CB 1.094 6 residues pruned to eliminate duplicates Z: 6 9.001 1.947 0.356 0.763 0.800 0.800 O 1.510 6 residues pruned to eliminate duplicates Z: 8 12.668 2.044 0.742 0.577 0.714 0.429 CB 1.747 9 residues pruned to eliminate duplicates Z: 8 13.428 2.064 0.493 0.677 0.857 0.571 CB 1.632 7 residues pruned to eliminate duplicates Z: 8 11.922 2.016 0.245 0.560 1.000 0.429 CB 1.695 8 residues pruned to eliminate duplicates Z: 9 12.709 1.853 0.408 0.708 1.000 0.625 O 1.425 9 residues pruned to eliminate duplicates Z: 9 11.883 1.839 0.645 0.656 0.875 0.625 O 1.374 8 residues pruned to eliminate duplicates Z: 9 11.439 1.918 0.430 0.568 1.000 0.750 CB 1.380 10 residues pruned to eliminate duplicates Z: 8 6.525 1.821 0.799 0.575 0.857 0.571 CB 0.817 Z: 7 17.446 2.031 0.675 0.877 1.000 1.000 N 1.520 14 residues pruned to eliminate duplicates Z: 8 12.918 2.030 0.610 0.848 0.857 0.857 CB 1.293 9 residues pruned to eliminate duplicates Z: 9 16.567 1.973 0.545 0.891 1.000 1.000 CB 1.381 8 residues pruned to eliminate duplicates Z: 7 12.331 2.019 0.500 0.838 0.833 0.833 O 1.490 7 residues pruned to eliminate duplicates Z: 10 13.580 1.973 0.609 0.581 0.889 0.444 N 1.484 9 residues pruned to eliminate duplicates Z: 7 12.546 2.012 0.655 0.826 0.833 0.667 CB 1.392 7 residues pruned to eliminate duplicates Z: 8 9.635 1.994 0.134 0.643 0.857 0.857 N 1.643 8 residues pruned to eliminate duplicates Z: 6 3.666 1.672 0.217 0.502 0.800 0.200 CB 1.005 Z: 6 8.103 1.656 0.327 0.791 1.000 0.800 CB 1.277 Z: 7 7.160 1.497 0.659 0.813 1.000 0.667 CB 0.896 5 residues pruned to eliminate duplicates Z: 11 4.761 1.517 0.314 0.803 1.000 0.800 CB 0.580 8 residues pruned to eliminate duplicates Z: 11 8.010 1.540 0.107 0.821 1.000 0.700 CB 1.124 17 residues pruned to eliminate duplicates Z: 8 9.937 1.613 0.615 0.810 1.000 0.857 O 1.101 8 residues pruned to eliminate duplicates Z: 6 3.906 1.783 -0.191 0.473 0.800 0.600 O 1.556 Z: 7 7.531 1.902 0.137 0.720 1.000 0.667 CB 1.165 7 residues pruned to eliminate duplicates Z: 6 6.243 1.879 -0.024 0.782 1.000 0.800 CB 1.188 6 residues pruned to eliminate duplicates Z: 6 6.835 2.024 0.364 0.641 0.800 0.400 CB 1.213 6 residues pruned to eliminate duplicates Z: 8 6.962 1.711 0.227 0.524 1.000 0.714 N 1.223 7 residues pruned to eliminate duplicates 6 1.658 1.573 0.353 0.421 0.400 0.400 N 0.946 ? Z: 7 3.669 1.592 0.492 0.401 0.667 0.500 N 1.050 Z: 8 5.709 1.696 0.349 0.497 0.714 0.571 N 1.324 7 residues pruned to eliminate duplicates Z: 6 2.817 1.259 0.433 0.603 1.000 0.600 N 0.632 6 residues pruned to eliminate duplicates Z: 7 3.567 1.471 0.439 0.239 1.000 0.167 N 0.930 4 residues pruned to eliminate duplicates Z: 9 2.963 1.523 0.635 0.317 0.625 0.375 CB 0.824 Z: 11 9.132 1.782 0.243 0.888 1.000 1.000 CB 0.940 18 residues pruned to eliminate duplicates Z: 6 9.792 2.072 0.423 0.813 0.800 0.600 O 1.414 8 residues pruned to eliminate duplicates Z: 7 16.780 2.043 0.735 0.826 1.000 0.833 O 1.458 7 residues pruned to eliminate duplicates Z: 10 12.525 1.928 0.489 0.789 1.000 0.778 CB 1.129 10 residues pruned to eliminate duplicates Z: 8 5.826 1.909 0.711 0.379 0.714 0.286 CB 1.073 8 residues pruned to eliminate duplicates Z: 7 8.556 1.870 0.700 0.753 1.000 0.500 CB 0.877 7 residues pruned to eliminate duplicates Z: 7 2.951 1.696 0.552 0.399 0.500 0.333 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 5.654 1.802 0.109 0.489 1.000 0.600 CB 1.280 6 residues pruned to eliminate duplicates Z: 6 8.695 1.852 0.431 0.727 1.000 0.800 CB 1.197 Z: 8 8.125 1.771 0.630 0.548 0.714 0.571 N 1.421 7 residues pruned to eliminate duplicates Z: 6 9.626 1.698 1.057 0.645 0.800 0.600 N 1.346 7 residues pruned to eliminate duplicates Z: 8 8.899 1.812 0.363 0.686 0.857 0.429 CB 1.339 8 residues pruned to eliminate duplicates Z: 6 13.903 2.089 0.441 0.794 1.000 0.600 CB 1.597 5 residues pruned to eliminate duplicates Z: 8 14.553 1.942 0.421 0.810 1.000 0.714 CB 1.523 8 residues pruned to eliminate duplicates Z: 6 16.754 2.079 0.742 0.752 1.000 0.400 CB 1.652 6 residues pruned to eliminate duplicates Z: 8 8.275 1.810 0.328 0.720 0.857 0.857 O 1.244 8 residues pruned to eliminate duplicates Z: 8 3.310 1.701 0.215 0.482 0.571 0.286 CB 1.079 8 residues pruned to eliminate duplicates Z: 9 5.492 1.794 0.287 0.510 0.625 0.250 CB 1.332 9 residues pruned to eliminate duplicates Z: 14 5.931 1.760 0.317 0.401 0.692 0.385 CB 1.138 14 residues pruned to eliminate duplicates Z: 7 7.107 1.877 0.362 0.793 0.833 0.833 CB 1.053 9 residues pruned to eliminate duplicates Z: 9 5.052 1.685 0.430 0.742 0.875 0.750 CB 0.682 7 residues pruned to eliminate duplicates Z: 9 8.205 1.727 0.575 0.756 0.875 0.750 CB 0.971 9 residues pruned to eliminate duplicates Z: 10 9.420 1.771 0.504 0.769 1.000 0.889 CB 0.930 17 residues pruned to eliminate duplicates Z: 11 6.434 1.698 0.301 0.758 0.900 0.800 CB 0.813 11 residues pruned to eliminate duplicates Z: 8 7.465 1.838 0.722 0.419 0.714 0.286 CB 1.359 Z: 7 6.203 1.720 0.630 0.681 0.833 0.500 CB 0.918 7 residues pruned to eliminate duplicates Z: 9 6.099 1.418 0.678 0.720 0.875 0.750 O 0.848 8 residues pruned to eliminate duplicates Z: 9 8.111 1.566 0.622 0.797 0.875 0.500 CB 0.995 9 residues pruned to eliminate duplicates Z: 10 7.687 1.610 0.596 0.807 1.000 0.778 CB 0.763 9 residues pruned to eliminate duplicates Z: 6 5.005 1.531 0.658 0.456 0.800 0.400 CB 1.153 Z: 6 4.901 1.348 0.861 0.730 0.800 0.400 CB 0.887 6 residues pruned to eliminate duplicates Z: 6 4.318 1.428 0.494 0.734 1.000 0.600 CB 0.734 Z: 6 4.334 1.261 0.878 0.319 1.000 0.600 N 1.000 Z: 6 2.040 1.553 -0.076 0.310 0.800 0.000 O 0.981 267 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 11 E: 9 F: 7 G: 6 H: 6 I: 10 J: 18 K: 8 L: 6 M: 7 N: 9 O: 10 P: 8 Q: 9 R: 10 S: 11 T: 11 U: 8 V: 6 W: 8 X: 10 Y: 10 Z: 6 Z: 17 Z: 26 CC for partial structure against native data = 15.68 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.446, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.586 for dens.mod. cycle 2 = 0.300, Contrast = 0.554, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.640 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.648 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.654 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2567 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 620 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.833 1.854 0.061 0.828 1.000 0.600 CB 0.656 B: 13 9.952 1.753 0.319 0.692 0.917 0.750 CB 1.137 C: 7 5.015 1.785 0.369 0.283 0.833 0.500 CB 1.283 D: 6 5.263 1.933 0.306 0.695 0.800 0.400 CB 0.976 E: 8 6.849 1.849 0.194 0.693 0.714 0.429 N 1.376 F: 6 5.245 2.059 0.411 0.325 0.800 0.600 CB 1.224 G: 7 3.953 1.739 -0.091 0.855 1.000 0.833 CB 0.753 H: 6 7.605 1.929 0.021 0.785 1.000 0.600 CB 1.344 5 residues pruned to eliminate duplicates I: 10 14.944 2.090 0.295 0.754 0.889 0.889 CB 1.651 J: 8 5.344 1.487 0.504 0.834 0.714 0.429 O 0.947 K: 12 12.408 1.695 0.721 0.803 0.818 0.545 CB 1.203 12 residues pruned to eliminate duplicates L: 8 3.424 1.661 0.702 0.165 0.571 0.286 CB 1.205 M: 9 3.634 1.481 0.191 0.431 1.000 0.375 CB 0.782 7 1.883 1.622 0.995 0.244 0.333 0.333 N 0.958 ? N: 6 4.594 1.757 0.446 0.286 0.800 0.400 N 1.286 O: 15 12.974 1.773 0.699 0.569 0.857 0.500 CB 1.257 10 residues pruned to eliminate duplicates 6 1.489 1.546 -0.002 0.295 0.600 0.400 CB 0.905 ? P: 10 6.646 1.688 0.395 0.718 0.889 0.778 CB 0.869 Q: 10 7.558 1.849 0.602 0.577 0.889 0.556 CB 0.888 R: 12 7.752 1.570 0.211 0.827 1.000 0.727 CB 0.927 S: 8 3.870 1.637 0.535 0.323 0.714 0.429 CB 0.991 T: 9 12.193 2.009 0.543 0.787 1.000 1.000 CB 1.081 U: 7 5.753 1.732 0.378 0.453 1.000 0.667 CB 1.033 V: 10 10.268 1.914 0.410 0.814 0.778 0.556 CB 1.241 W: 13 13.120 1.744 0.190 0.726 1.000 0.833 CB 1.489 13 residues pruned to eliminate duplicates X: 8 2.480 1.470 0.402 0.290 0.571 0.429 CB 1.007 Y: 7 2.131 1.689 0.221 0.225 0.500 0.500 CB 1.164 Z: 7 3.307 1.560 0.168 0.334 0.833 0.500 N 1.066 Z: 6 2.535 1.496 0.551 0.275 0.600 0.400 CA 1.051 Z: 10 3.881 1.502 0.471 0.369 0.889 0.556 CB 0.758 Z: 7 6.477 1.802 -0.052 0.834 1.000 1.000 N 1.160 6 residues pruned to eliminate duplicates Z: 6 3.304 1.784 0.098 0.298 0.800 0.400 CB 1.181 Z: 8 7.614 1.833 0.464 0.562 0.714 0.286 O 1.414 8 residues pruned to eliminate duplicates Z: 8 3.936 1.843 0.550 0.438 0.571 0.286 CB 0.971 Z: 7 9.553 1.899 0.561 0.798 0.833 0.500 CB 1.216 Z: 6 7.311 1.791 0.237 0.553 1.000 0.800 N 1.402 Z: 8 4.869 1.785 0.509 0.345 0.857 0.429 CB 0.943 6 residues pruned to eliminate duplicates Z: 9 8.456 1.809 0.422 0.785 1.000 0.875 CB 0.905 9 residues pruned to eliminate duplicates Z: 7 3.902 1.784 0.312 0.287 0.667 0.333 CB 1.297 Z: 8 5.917 1.900 0.268 0.382 0.857 0.429 N 1.228 Z: 11 4.215 1.529 0.356 0.393 0.700 0.200 CB 1.029 Z: 7 5.818 1.848 0.306 0.775 0.833 0.667 CB 0.927 7 residues pruned to eliminate duplicates 6 0.928 1.504 0.500 0.340 0.600 0.600 CB 0.365 ? Z: 8 3.209 1.498 0.028 0.359 0.857 0.429 CB 1.070 6 1.791 1.325 0.550 0.438 0.400 0.400 O 1.040 ? Z: 8 11.481 1.783 0.581 0.830 0.857 0.714 CB 1.350 Z: 10 5.748 1.464 0.229 0.756 0.889 0.667 CB 0.954 Z: 8 4.325 1.596 0.401 0.444 0.857 0.571 CB 0.904 Z: 6 3.386 1.493 0.046 0.465 0.800 0.600 N 1.256 Z: 7 3.921 1.298 0.781 0.525 0.833 0.500 N 0.811 Z: 6 4.665 1.781 0.291 0.690 0.600 0.600 O 1.271 6 residues pruned to eliminate duplicates Z: 7 4.723 1.792 0.107 0.356 0.833 0.500 N 1.363 Z: 8 2.101 1.361 0.625 0.213 0.571 0.286 N 0.881 Z: 14 4.117 1.556 0.646 0.289 0.615 0.308 CB 0.918 Z: 6 3.837 1.956 0.047 0.859 1.000 1.000 CB 0.617 6 residues pruned to eliminate duplicates Z: 8 5.557 1.360 0.870 0.869 1.000 0.714 CB 0.603 Z: 8 3.658 1.626 0.514 0.353 0.571 0.429 CB 1.152 Z: 13 9.242 1.737 0.503 0.490 0.833 0.417 CB 1.239 Z: 6 2.563 1.405 0.720 0.668 0.800 0.600 CB 0.508 Z: 12 5.304 1.833 -0.017 0.429 0.909 0.545 CB 1.051 Z: 7 2.398 1.572 0.728 0.280 0.833 0.500 CB 0.554 Z: 7 2.454 1.605 0.055 0.246 0.833 0.667 CB 0.953 Z: 7 3.531 1.581 0.382 0.625 0.833 0.500 N 0.704 7 residues pruned to eliminate duplicates Z: 7 3.113 1.741 0.109 0.255 0.667 0.667 O 1.308 7 residues pruned to eliminate duplicates Z: 6 5.362 1.200 0.581 0.748 1.000 0.800 C 1.013 Z: 8 3.471 1.660 0.569 0.287 0.429 0.429 O 1.493 Z: 10 5.087 1.649 0.026 0.243 1.000 0.889 N 1.350 Z: 9 2.348 1.554 0.623 0.098 0.500 0.375 CB 1.101 Z: 14 5.396 1.437 0.639 0.325 0.769 0.308 CB 1.002 Z: 6 5.454 1.858 -0.061 0.713 0.800 0.600 CB 1.441 Z: 6 6.911 1.748 0.457 0.611 1.000 0.800 CB 1.093 6 residues pruned to eliminate duplicates Z: 7 3.551 1.604 0.382 0.257 0.667 0.333 CB 1.296 Z: 7 3.625 1.308 0.663 0.557 0.833 0.500 O 0.773 Z: 6 2.673 1.254 0.046 0.453 1.000 0.400 O 0.957 Z: 7 3.292 1.376 0.181 0.464 1.000 0.667 N 0.858 Z: 10 2.433 1.234 0.595 0.161 0.667 0.222 CB 0.935 Z: 9 6.712 1.704 0.164 0.716 1.000 0.750 CB 0.983 9 residues pruned to eliminate duplicates 8 1.780 1.700 -0.045 0.212 0.857 0.286 CB 0.679 ? Z: 10 4.858 1.701 0.256 0.404 0.778 0.333 CB 1.079 6 1.466 1.713 0.138 0.100 0.400 0.200 CB 1.400 ? Z: 7 4.431 1.355 1.153 0.351 0.667 0.500 N 1.093 Z: 9 5.010 1.577 0.467 0.379 0.875 0.375 CB 0.995 Z: 13 4.843 1.475 0.521 0.448 0.833 0.667 CB 0.789 Z: 7 7.924 1.819 0.240 0.557 1.000 0.500 O 1.357 7 residues pruned to eliminate duplicates Z: 8 2.947 1.600 0.409 0.203 0.714 0.571 N 0.984 Z: 9 4.216 1.379 0.670 0.319 0.875 0.375 N 0.903 Z: 9 3.582 1.650 0.148 0.357 0.625 0.500 N 1.249 10 residues pruned to eliminate duplicates Z: 7 3.316 1.395 0.776 0.537 0.667 0.500 CB 0.790 6 1.972 1.869 0.135 0.383 0.400 0.400 CB 1.177 ? 7 1.860 1.832 -0.069 0.214 0.500 0.167 CB 1.248 ? Z: 6 4.998 1.623 0.814 0.361 0.800 0.400 CB 1.102 6 residues pruned to eliminate duplicates Z: 9 2.956 1.579 -0.019 0.256 0.875 0.375 CB 1.020 Z: 8 3.151 1.461 0.326 0.310 0.714 0.286 N 1.063 Z: 9 4.113 1.442 0.510 0.405 0.750 0.500 O 0.984 Z: 6 2.410 1.292 0.568 0.449 0.600 0.400 CB 0.935 Z: 6 2.635 1.170 0.737 0.403 0.800 0.400 O 0.802 Z: 6 2.665 1.243 0.494 0.368 0.800 0.200 N 0.924 Z: 13 7.258 1.733 0.370 0.417 0.750 0.333 CB 1.285 7 residues pruned to eliminate duplicates Z: 8 3.621 1.601 0.734 0.486 0.714 0.429 CB 0.700 5 residues pruned to eliminate duplicates Z: 10 7.265 1.305 0.674 0.749 0.889 0.667 N 0.998 Z: 6 4.993 1.727 0.325 0.493 0.800 0.400 CB 1.229 Z: 6 5.867 1.413 0.700 0.799 0.800 0.800 CB 1.051 Z: 6 3.182 1.333 0.453 0.490 0.800 0.600 CB 0.927 6 1.184 1.455 0.279 0.292 0.400 0.400 CB 0.897 ? Z: 9 6.722 1.493 0.726 0.367 1.000 0.500 O 1.064 Z: 6 2.069 1.581 -0.005 0.360 0.600 0.400 CB 1.140 Z: 7 7.592 1.733 0.527 0.793 0.833 0.833 N 1.087 10 residues pruned to eliminate duplicates Z: 6 3.500 1.458 0.521 0.350 0.800 0.400 CB 1.037 6 1.570 1.252 0.577 0.289 1.000 0.400 O 0.450 ? Z: 7 3.009 1.611 0.156 0.595 0.833 0.667 N 0.723 Z: 6 2.394 1.211 0.117 0.582 0.800 0.600 CB 0.914 Z: 6 7.739 1.314 1.156 0.684 1.000 0.600 O 1.031 Z: 10 3.894 1.448 0.390 0.230 0.778 0.444 CB 1.135 Z: 9 3.111 1.545 0.255 0.254 0.750 0.500 O 1.003 Z: 7 5.107 1.729 0.272 0.713 1.000 0.667 CB 0.781 Z: 7 4.466 1.704 0.571 0.589 0.667 0.667 O 0.938 Z: 12 6.612 1.655 0.815 0.270 0.727 0.364 N 1.185 Z: 6 2.603 1.504 0.373 0.299 0.600 0.600 CB 1.175 Z: 7 2.313 1.773 0.147 0.240 0.667 0.333 CB 0.941 Z: 7 2.716 1.370 0.393 0.393 0.833 0.667 CB 0.781 Z: 8 4.558 1.782 0.381 0.324 0.714 0.429 N 1.189 Z: 9 2.510 1.323 0.416 0.266 0.625 0.375 CB 0.989 7 1.946 1.444 0.362 0.107 0.667 0.500 CB 0.998 ? 6 0.455 1.170 -0.077 0.284 0.600 0.400 CB 0.400 ? Z: 8 2.832 1.444 0.816 0.196 0.571 0.143 CB 1.027 Z: 8 3.674 1.486 0.239 0.506 0.714 0.714 CB 1.050 10 1.926 1.521 0.000 0.173 0.667 0.333 CB 0.940 ? Z: 6 2.852 2.083 0.610 0.100 0.400 0.200 CB 1.585 Z: 8 11.376 2.099 0.624 0.735 0.857 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 13 5.058 1.445 0.630 0.406 0.667 0.083 CB 1.026 3 residues pruned to eliminate duplicates Z: 7 2.325 1.573 0.155 0.392 0.667 0.333 CB 0.878 Z: 6 2.358 1.299 -0.066 0.522 1.000 0.400 CB 0.851 Z: 6 5.077 1.505 0.518 0.502 1.000 0.600 CB 0.992 Z: 8 2.730 1.207 0.591 0.458 0.714 0.286 N 0.785 Z: 6 2.374 1.705 0.292 0.344 0.800 0.400 CB 0.714 Z: 7 2.867 1.632 0.809 0.217 0.500 0.333 N 1.105 Z: 6 2.417 1.248 0.680 0.379 0.800 0.600 CB 0.733 Z: 6 3.607 1.490 0.665 0.471 0.800 0.600 N 0.837 6 residues pruned to eliminate duplicates Z: 7 2.829 1.393 0.368 0.317 0.667 0.500 CB 1.113 6 1.587 1.236 0.091 0.265 0.800 0.600 O 0.859 ? Z: 7 3.470 1.503 0.396 0.345 0.667 0.500 CB 1.199 Z: 6 2.517 1.482 0.286 0.493 0.800 0.400 CB 0.744 Z: 10 3.038 1.692 0.413 0.406 0.778 0.444 N 0.601 Z: 11 6.846 1.771 0.383 0.367 0.800 0.400 CB 1.275 Z: 6 4.807 1.765 0.726 0.299 0.600 0.400 CB 1.472 6 1.621 1.453 0.089 0.365 0.600 0.400 CB 0.883 ? Z: 9 3.572 1.540 0.332 0.303 0.625 0.375 N 1.226 Z: 6 2.618 1.318 0.307 0.293 0.800 0.600 CB 1.071 Using tripeptides from previous cycle as seeds Z: 9 4.023 1.807 0.140 0.390 0.625 0.125 N 1.241 14 residues pruned to eliminate duplicates Z: 6 10.812 1.929 0.732 0.652 0.800 0.400 CB 1.571 6 residues pruned to eliminate duplicates Z: 7 16.089 1.835 0.845 0.839 1.000 0.667 CB 1.448 8 residues pruned to eliminate duplicates Z: 6 11.637 2.070 0.620 0.807 0.800 0.600 CB 1.484 7 residues pruned to eliminate duplicates Z: 6 2.818 1.717 -0.098 0.296 0.800 0.600 CB 1.278 Z: 6 2.908 1.650 0.146 0.291 1.000 0.000 CB 0.870 5 residues pruned to eliminate duplicates 6 1.871 1.418 0.494 0.236 0.600 0.200 CB 0.894 ? Z: 7 2.544 1.298 0.409 0.691 0.667 0.667 CB 0.715 4 residues pruned to eliminate duplicates Z: 6 6.188 1.490 0.522 0.749 0.800 0.800 CA 1.221 7 residues pruned to eliminate duplicates Z: 6 3.693 1.530 0.065 0.457 1.000 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 8 5.279 1.749 0.241 0.251 0.857 0.286 N 1.429 8 residues pruned to eliminate duplicates Z: 9 6.296 1.684 0.242 0.410 0.875 0.375 N 1.337 17 residues pruned to eliminate duplicates Z: 6 6.145 1.318 0.853 0.611 1.000 0.400 N 1.012 4 residues pruned to eliminate duplicates Z: 7 6.542 1.469 0.392 0.783 1.000 0.833 CB 1.018 Z: 6 3.766 1.505 -0.076 0.831 1.000 0.800 CB 0.910 6 residues pruned to eliminate duplicates Z: 9 6.101 1.314 0.595 0.829 1.000 0.750 CB 0.775 7 residues pruned to eliminate duplicates Z: 6 3.437 1.507 0.295 0.642 0.800 0.600 CB 0.862 6 residues pruned to eliminate duplicates 6 1.801 1.444 0.354 0.222 0.600 0.400 CB 0.951 ? Z: 8 9.054 2.006 0.451 0.513 0.714 0.143 CB 1.626 Z: 11 12.254 1.914 0.366 0.722 0.900 0.700 CB 1.347 27 residues pruned to eliminate duplicates Z: 15 11.880 1.788 0.411 0.728 0.929 0.500 CB 1.104 15 residues pruned to eliminate duplicates Z: 10 10.278 1.985 0.309 0.600 0.889 0.556 CB 1.347 10 residues pruned to eliminate duplicates Z: 14 7.749 1.983 0.203 0.449 0.692 0.462 CB 1.371 14 residues pruned to eliminate duplicates Z: 12 14.737 1.977 0.498 0.683 0.909 0.727 CB 1.395 17 residues pruned to eliminate duplicates Z: 12 14.736 1.944 0.327 0.715 0.909 0.636 CB 1.560 12 residues pruned to eliminate duplicates Z: 13 12.435 2.089 0.359 0.604 0.917 0.583 CB 1.250 11 residues pruned to eliminate duplicates Z: 10 14.646 2.033 0.346 0.790 0.889 0.667 CB 1.555 24 residues pruned to eliminate duplicates Z: 22 11.920 1.932 0.271 0.424 0.810 0.429 CB 1.416 23 residues pruned to eliminate duplicates Z: 14 13.814 1.870 0.455 0.636 0.923 0.615 CB 1.343 20 residues pruned to eliminate duplicates Z: 14 8.170 1.953 0.470 0.519 0.769 0.538 CB 1.006 15 residues pruned to eliminate duplicates Z: 6 3.902 1.620 0.445 0.293 0.800 0.200 O 1.175 6 residues pruned to eliminate duplicates Z: 7 5.946 2.303 0.474 0.181 0.833 0.500 CB 1.261 5 residues pruned to eliminate duplicates Z: 6 5.987 1.676 0.243 0.478 1.000 1.000 O 1.314 7 residues pruned to eliminate duplicates Z: 7 7.808 2.108 0.122 0.836 1.000 1.000 CB 1.008 Z: 8 11.879 1.998 0.544 0.827 1.000 0.857 CB 1.097 15 residues pruned to eliminate duplicates Z: 8 10.228 1.987 0.408 0.782 1.000 0.714 CB 1.078 8 residues pruned to eliminate duplicates Z: 10 7.092 1.856 0.200 0.655 0.889 0.778 CB 1.034 10 residues pruned to eliminate duplicates Z: 8 9.320 2.060 0.639 0.753 0.857 0.571 CB 0.971 8 residues pruned to eliminate duplicates Z: 9 7.223 1.646 0.622 0.581 0.750 0.375 CB 1.179 9 residues pruned to eliminate duplicates Z: 11 10.157 1.823 0.302 0.653 1.000 0.800 CB 1.174 14 residues pruned to eliminate duplicates Z: 8 3.528 1.585 0.447 0.654 0.571 0.143 CB 0.881 7 residues pruned to eliminate duplicates Z: 8 4.325 1.668 0.412 0.846 0.857 0.714 CB 0.602 Z: 6 8.859 1.773 0.597 0.863 1.000 1.000 CB 1.027 6 residues pruned to eliminate duplicates Z: 6 5.253 1.889 0.629 0.697 1.000 0.800 CB 0.638 6 residues pruned to eliminate duplicates Z: 7 7.408 1.753 0.790 0.730 0.833 0.667 CB 0.940 7 residues pruned to eliminate duplicates Z: 7 2.326 1.455 0.294 0.188 0.667 0.167 N 1.101 7 residues pruned to eliminate duplicates Z: 6 5.504 1.673 0.566 0.556 0.800 0.400 CB 1.112 Z: 6 7.858 1.679 0.379 0.774 1.000 0.800 CB 1.191 6 residues pruned to eliminate duplicates Z: 8 6.970 1.737 0.576 0.600 0.857 0.429 CB 1.021 Z: 11 9.692 1.763 0.288 0.588 0.900 0.500 N 1.378 8 residues pruned to eliminate duplicates Z: 9 11.941 1.925 0.272 0.660 1.000 0.500 O 1.487 10 residues pruned to eliminate duplicates Z: 8 12.186 1.875 0.332 0.896 1.000 0.714 CB 1.321 8 residues pruned to eliminate duplicates Z: 7 4.558 1.899 0.414 0.253 0.833 0.333 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 5.025 1.891 0.606 0.374 0.600 0.400 N 1.412 6 residues pruned to eliminate duplicates Z: 7 7.391 2.118 0.175 0.473 0.833 0.500 CB 1.495 7 residues pruned to eliminate duplicates Z: 12 11.309 1.713 0.510 0.580 0.909 0.455 O 1.342 Z: 8 7.880 1.883 0.543 0.605 0.714 0.571 CB 1.298 8 residues pruned to eliminate duplicates Z: 9 11.683 1.919 0.447 0.735 0.875 0.500 CB 1.376 9 residues pruned to eliminate duplicates Z: 10 13.913 1.968 0.228 0.613 1.000 0.667 O 1.725 10 residues pruned to eliminate duplicates Z: 8 9.901 1.650 0.406 0.890 1.000 1.000 CB 1.160 9 residues pruned to eliminate duplicates Z: 7 11.153 1.920 0.500 0.838 0.833 0.667 CB 1.418 7 residues pruned to eliminate duplicates Z: 11 13.126 1.976 0.316 0.524 1.000 0.500 N 1.559 11 residues pruned to eliminate duplicates Z: 7 8.336 1.887 0.252 0.794 0.833 0.667 N 1.336 7 residues pruned to eliminate duplicates Z: 13 6.096 1.570 0.165 0.478 0.833 0.417 N 1.181 Z: 9 7.680 1.600 0.272 0.822 1.000 0.875 O 1.010 13 residues pruned to eliminate duplicates Z: 7 7.982 1.588 0.323 0.897 1.000 1.000 CB 1.111 8 residues pruned to eliminate duplicates Z: 9 12.847 1.667 0.547 0.804 1.000 0.750 N 1.350 8 residues pruned to eliminate duplicates Z: 10 7.509 1.517 0.268 0.830 1.000 0.556 O 0.979 10 residues pruned to eliminate duplicates Z: 9 10.520 1.695 0.250 0.875 1.000 0.875 N 1.276 9 residues pruned to eliminate duplicates Z: 7 8.545 1.845 0.374 0.644 0.833 0.500 N 1.444 7 residues pruned to eliminate duplicates Z: 10 7.712 1.565 0.696 0.510 0.778 0.444 N 1.233 Z: 6 8.280 1.536 0.721 0.679 1.000 0.600 O 1.189 6 residues pruned to eliminate duplicates Z: 6 5.121 1.478 0.617 0.570 0.800 0.400 N 1.120 Z: 11 11.879 1.755 0.385 0.805 1.000 0.700 CB 1.184 Z: 10 13.159 1.953 0.603 0.570 0.889 0.556 O 1.474 33 residues pruned to eliminate duplicates Z: 10 18.334 1.959 0.726 0.836 0.889 0.667 O 1.522 12 residues pruned to eliminate duplicates Z: 10 17.998 1.902 0.905 0.867 1.000 0.889 CB 1.211 11 residues pruned to eliminate duplicates Z: 8 20.160 2.162 0.828 0.884 1.000 1.000 CB 1.393 9 residues pruned to eliminate duplicates Z: 11 15.477 1.941 0.563 0.765 0.900 0.800 CB 1.418 11 residues pruned to eliminate duplicates Z: 8 3.421 1.685 -0.052 0.521 1.000 0.571 CB 0.793 Z: 9 12.983 1.762 0.806 0.677 1.000 0.500 CB 1.226 Z: 8 13.351 1.928 0.433 0.732 1.000 0.714 CB 1.483 8 residues pruned to eliminate duplicates Z: 7 16.996 2.159 0.695 0.726 0.833 0.500 O 1.856 7 residues pruned to eliminate duplicates Z: 6 18.196 2.054 0.785 0.767 1.000 0.400 O 1.752 6 residues pruned to eliminate duplicates Z: 9 11.482 1.642 0.916 0.746 0.875 0.500 CB 1.183 9 residues pruned to eliminate duplicates Z: 7 8.193 1.747 0.531 0.743 0.833 0.667 CB 1.208 8 residues pruned to eliminate duplicates Z: 6 5.370 1.770 0.199 0.782 0.800 0.600 O 1.104 6 residues pruned to eliminate duplicates Z: 6 5.270 1.963 0.395 0.494 0.800 0.400 N 1.082 6 residues pruned to eliminate duplicates Z: 6 3.195 1.820 0.246 0.630 0.600 0.200 CB 0.929 6 residues pruned to eliminate duplicates Z: 10 7.545 1.932 0.494 0.518 0.778 0.444 CB 1.101 7 residues pruned to eliminate duplicates Z: 8 6.630 1.765 0.208 0.702 1.000 0.571 CB 0.977 7 residues pruned to eliminate duplicates Z: 9 9.694 1.886 0.368 0.729 0.875 0.375 CB 1.235 10 residues pruned to eliminate duplicates Z: 9 13.214 1.885 0.494 0.802 1.000 0.750 CB 1.275 9 residues pruned to eliminate duplicates Z: 6 7.843 1.897 0.251 0.716 1.000 0.800 CB 1.216 Z: 11 9.532 1.723 0.710 0.743 0.900 0.600 CB 0.914 16 residues pruned to eliminate duplicates Z: 11 10.499 1.778 0.489 0.787 1.000 0.700 CB 0.974 19 residues pruned to eliminate duplicates Z: 11 15.877 1.813 0.673 0.813 1.000 0.700 CB 1.261 11 residues pruned to eliminate duplicates Z: 12 11.919 1.741 0.616 0.779 0.909 0.455 CB 1.099 12 residues pruned to eliminate duplicates Z: 8 2.797 1.711 0.088 0.391 0.714 0.143 CB 0.892 8 residues pruned to eliminate duplicates Z: 10 3.348 1.746 0.240 0.171 0.667 0.556 N 1.152 10 residues pruned to eliminate duplicates Z: 6 2.531 1.785 -0.032 0.528 0.800 0.600 CB 0.797 6 residues pruned to eliminate duplicates Z: 9 2.643 1.413 0.631 0.251 0.500 0.000 N 1.080 Z: 6 3.586 1.887 -0.079 0.457 1.000 0.400 CB 0.964 Z: 6 5.321 1.503 0.427 0.572 1.000 0.800 CB 1.035 6 residues pruned to eliminate duplicates Z: 7 4.575 1.484 0.514 0.556 0.667 0.333 N 1.181 3 residues pruned to eliminate duplicates Z: 7 5.064 1.657 0.473 0.637 1.000 0.667 CB 0.745 Z: 7 6.141 1.561 1.039 0.644 0.833 0.667 CB 0.826 7 residues pruned to eliminate duplicates Z: 7 5.936 1.614 0.349 0.816 0.833 0.833 CB 1.015 7 residues pruned to eliminate duplicates Z: 6 9.574 1.676 0.606 0.815 1.000 1.000 N 1.210 7 residues pruned to eliminate duplicates Z: 7 4.381 1.523 0.704 0.533 0.667 0.167 O 1.001 7 residues pruned to eliminate duplicates Z: 7 6.057 1.727 0.869 0.553 0.833 0.167 CB 0.873 4 residues pruned to eliminate duplicates Z: 7 5.091 1.361 0.458 0.691 0.833 0.833 O 1.055 Z: 10 9.299 1.624 0.505 0.756 1.000 0.778 CB 1.009 15 residues pruned to eliminate duplicates Z: 9 3.248 1.376 0.386 0.620 1.000 0.625 CB 0.538 8 residues pruned to eliminate duplicates Z: 9 2.762 1.213 0.714 0.298 0.875 0.375 CB 0.673 244 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 10 D: 6 E: 6 F: 10 G: 8 H: 6 I: 6 J: 15 K: 8 L: 9 M: 17 N: 7 O: 10 P: 8 Q: 6 R: 10 S: 11 T: 9 U: 10 V: 8 W: 9 X: 10 Y: 10 Z: 12 Z: 9 CC for partial structure against native data = 13.08 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.414, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.592 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.645 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.652 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.563, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.565, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2546 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 611 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.929 1.870 0.260 0.835 1.000 0.833 CB 1.029 B: 6 4.794 1.830 0.038 0.781 0.800 0.800 CB 1.101 C: 17 9.424 1.876 0.517 0.263 0.875 0.438 CB 1.239 D: 10 2.973 1.757 0.306 0.208 0.667 0.444 CB 0.915 10 residues pruned to eliminate duplicates E: 6 5.466 1.792 0.515 0.240 1.000 0.600 O 1.216 F: 6 5.795 1.733 0.250 0.797 1.000 0.800 CB 0.923 G: 8 2.569 1.591 0.989 0.213 0.571 0.429 CB 0.753 H: 6 12.890 2.029 0.337 0.801 1.000 0.600 CB 1.634 I: 9 3.344 1.878 0.127 0.328 0.750 0.375 CB 0.900 9 residues pruned to eliminate duplicates J: 9 9.796 1.853 0.187 0.857 0.875 0.875 CB 1.327 K: 11 13.256 1.905 0.308 0.824 0.900 0.600 CB 1.412 L: 10 10.123 1.879 0.257 0.859 1.000 0.778 CB 1.051 M: 12 8.347 1.722 0.369 0.692 1.000 0.545 CB 0.896 N: 6 3.490 1.447 0.428 0.734 0.800 0.800 O 0.766 O: 8 10.857 1.920 0.107 0.686 1.000 0.429 CB 1.628 P: 8 11.369 2.066 0.103 0.845 1.000 0.857 CB 1.402 Q: 8 5.423 2.091 -0.050 0.610 0.571 0.429 O 1.625 8 residues pruned to eliminate duplicates R: 8 11.361 1.832 0.697 0.841 0.857 0.857 O 1.202 S: 11 8.326 1.748 0.459 0.706 0.800 0.600 CB 1.070 11 residues pruned to eliminate duplicates T: 8 5.143 1.915 0.251 0.305 0.714 0.286 CB 1.411 U: 8 9.688 1.734 0.380 0.793 0.857 0.571 N 1.381 7 residues pruned to eliminate duplicates V: 7 6.830 1.774 0.080 0.838 1.000 0.833 CB 1.088 W: 15 10.614 1.960 0.413 0.500 0.786 0.643 CB 1.304 X: 9 9.833 1.972 0.433 0.659 0.750 0.500 O 1.416 Y: 9 4.969 1.886 0.140 0.294 0.750 0.250 N 1.373 Z: 9 2.263 1.578 0.156 0.187 0.750 0.250 CB 0.851 Z: 7 11.526 1.971 0.672 0.848 1.000 0.833 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 10.845 2.074 0.241 0.851 1.000 0.800 CB 1.395 Z: 9 8.905 1.573 0.947 0.609 0.875 0.500 N 1.059 Z: 6 4.521 1.156 0.667 0.829 1.000 0.800 CB 0.790 Z: 7 8.536 1.804 0.665 0.611 0.833 0.667 N 1.254 Z: 8 8.386 2.089 0.126 0.869 0.857 0.857 CB 1.148 8 residues pruned to eliminate duplicates Z: 7 3.568 1.992 0.080 0.389 0.500 0.333 CB 1.521 7 residues pruned to eliminate duplicates Z: 8 12.143 1.616 0.978 0.810 0.857 0.571 CB 1.279 8 residues pruned to eliminate duplicates Z: 8 5.849 1.628 0.298 0.842 0.857 0.857 CB 0.910 6 residues pruned to eliminate duplicates Z: 8 17.819 1.924 0.667 0.838 1.000 1.000 N 1.569 9 residues pruned to eliminate duplicates 6 0.935 1.332 0.596 0.471 0.800 0.600 CB 0.253 ? Z: 6 9.808 1.930 0.756 0.829 0.800 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 10 9.668 1.823 0.116 0.889 1.000 0.778 CB 1.140 9 residues pruned to eliminate duplicates Z: 8 3.298 1.855 0.123 0.243 0.714 0.286 CB 1.127 Z: 7 3.295 1.604 0.354 0.212 0.833 0.333 CB 1.044 Z: 9 3.535 1.817 -0.099 0.354 0.750 0.375 CB 1.191 Z: 6 2.711 1.550 0.477 0.413 0.600 0.600 N 0.967 Z: 7 3.082 1.438 0.635 0.378 0.667 0.333 N 0.914 3 residues pruned to eliminate duplicates Z: 7 3.511 1.481 0.553 0.330 0.833 0.500 CB 0.901 Z: 6 5.658 1.585 0.660 0.669 0.800 0.800 N 1.029 Z: 7 5.212 1.623 0.298 0.599 0.833 0.833 CB 1.104 Z: 6 4.654 1.317 0.632 0.634 1.000 0.200 CB 0.854 Z: 7 5.118 1.767 0.579 0.469 0.667 0.333 CB 1.159 7 residues pruned to eliminate duplicates Z: 7 5.151 1.662 0.992 0.222 0.667 0.167 CB 1.321 Z: 7 2.452 1.422 -0.070 0.528 0.833 0.833 CB 0.884 Z: 6 2.702 1.255 0.457 0.841 1.000 0.800 CB 0.493 Z: 6 8.899 1.871 0.754 0.808 0.800 0.600 CB 1.159 6 residues pruned to eliminate duplicates 6 1.433 1.198 1.092 0.732 0.800 0.800 CB 0.259 ? Z: 8 4.964 1.557 0.526 0.605 0.714 0.571 CB 1.000 Z: 9 5.770 1.611 0.479 0.856 1.000 0.875 CB 0.632 9 residues pruned to eliminate duplicates Z: 10 7.054 1.684 0.206 0.741 0.889 0.778 CB 1.049 Z: 7 5.154 1.754 0.504 0.305 0.667 0.500 N 1.485 Z: 9 7.239 1.737 0.787 0.356 0.875 0.375 CB 1.101 Z: 9 8.262 1.972 0.063 0.491 0.875 0.500 N 1.605 9 residues pruned to eliminate duplicates Z: 10 9.430 1.738 0.388 0.768 0.889 0.778 CB 1.156 10 residues pruned to eliminate duplicates Z: 10 9.620 1.813 0.447 0.677 0.778 0.444 CB 1.335 10 residues pruned to eliminate duplicates Z: 7 8.994 1.574 0.682 0.667 1.000 0.500 CB 1.188 Z: 6 4.690 1.832 0.260 0.357 0.800 0.400 CB 1.326 8 residues pruned to eliminate duplicates Z: 9 7.582 1.685 0.621 0.764 1.000 0.875 CB 0.776 Z: 6 15.873 1.905 0.774 0.872 1.000 0.800 N 1.531 Z: 6 2.800 1.424 0.281 0.478 0.600 0.600 O 1.170 Z: 7 2.629 1.659 0.471 0.258 0.500 0.333 CB 1.161 Z: 7 4.055 1.596 0.678 0.632 0.833 0.833 CB 0.655 Z: 8 2.598 1.661 0.194 0.213 0.571 0.429 CB 1.215 Z: 12 7.157 1.808 0.247 0.791 0.818 0.727 CB 0.907 12 residues pruned to eliminate duplicates Z: 6 2.846 1.422 0.915 0.297 0.600 0.600 CB 0.977 Z: 6 2.544 1.564 -0.122 0.538 0.800 0.400 CB 0.999 Z: 8 2.447 1.504 0.069 0.258 0.714 0.429 N 1.063 Z: 7 2.646 1.471 0.379 0.252 0.833 0.500 CB 0.849 Z: 7 2.567 1.538 0.215 0.366 0.667 0.500 CB 0.972 Z: 9 6.630 1.579 0.585 0.555 0.750 0.625 CB 1.183 6 residues pruned to eliminate duplicates Z: 9 3.330 1.371 0.491 0.185 0.750 0.250 CB 1.121 Z: 9 3.454 1.956 0.307 0.338 0.500 0.250 CB 1.140 8 residues pruned to eliminate duplicates Z: 6 3.576 1.903 -0.050 0.564 1.000 0.600 CB 0.832 Z: 6 3.265 1.489 0.432 0.826 1.000 1.000 CB 0.516 Z: 7 5.316 1.601 0.275 0.514 0.833 0.333 CB 1.258 Z: 9 3.592 1.566 0.188 0.311 0.750 0.375 CB 1.122 Z: 6 8.246 1.616 0.641 0.795 1.000 0.600 CB 1.074 Z: 6 3.166 1.661 0.450 0.714 1.000 0.600 CB 0.484 6 residues pruned to eliminate duplicates Z: 10 3.002 1.587 0.490 0.252 0.667 0.333 CB 0.845 Z: 8 4.562 1.460 0.361 0.538 0.857 0.714 CB 0.976 12 residues pruned to eliminate duplicates Z: 9 13.140 1.929 0.797 0.876 0.750 0.750 CB 1.299 7 residues pruned to eliminate duplicates Z: 6 7.121 1.692 0.649 0.739 0.800 0.600 N 1.152 Z: 10 4.648 1.690 0.116 0.322 0.778 0.444 O 1.284 Z: 9 3.332 1.582 0.162 0.266 0.750 0.250 CB 1.116 Z: 9 13.806 2.029 0.201 0.672 1.000 0.750 CB 1.707 Z: 8 4.011 1.931 -0.056 0.621 0.714 0.429 CB 1.039 6 1.917 1.293 -0.147 0.347 0.800 0.600 N 1.147 ? Z: 8 4.045 1.612 0.223 0.472 0.714 0.429 CB 1.117 Z: 12 5.365 1.783 0.115 0.259 0.727 0.273 CB 1.474 Z: 6 4.084 1.441 0.424 0.510 0.800 0.600 N 1.102 Z: 7 4.097 1.784 0.208 0.318 0.833 0.500 CB 1.138 Z: 7 9.630 1.841 0.213 0.793 1.000 0.833 CB 1.361 7 residues pruned to eliminate duplicates Z: 8 4.428 1.520 -0.056 0.772 1.000 0.857 CB 0.917 Z: 7 3.379 1.478 0.318 0.482 0.833 0.500 CB 0.865 Z: 6 2.555 1.343 0.605 0.363 0.600 0.400 CB 1.023 8 1.926 1.502 0.267 0.288 0.429 0.429 CB 1.133 ? Z: 7 5.148 1.627 0.364 0.792 0.833 0.667 CB 0.879 Z: 8 2.498 1.373 0.123 0.284 0.714 0.429 CB 1.095 Z: 8 4.600 1.235 0.552 0.716 0.857 0.571 N 0.870 6 1.903 1.536 0.139 0.301 0.800 0.400 CB 0.760 ? Z: 11 3.535 1.634 0.040 0.182 0.700 0.300 CB 1.378 Z: 11 3.128 1.579 0.230 0.303 0.600 0.200 N 1.056 Z: 7 5.727 1.682 0.520 0.499 0.667 0.667 CB 1.373 Z: 7 6.476 1.641 0.324 0.783 1.000 1.000 CB 0.949 Z: 9 4.628 1.662 0.343 0.327 0.750 0.500 CB 1.182 Z: 12 7.170 1.696 0.315 0.495 0.727 0.364 O 1.340 8 residues pruned to eliminate duplicates Z: 7 3.400 1.714 -0.066 0.354 0.833 0.500 CB 1.218 Z: 7 4.834 1.387 0.759 0.400 0.833 0.500 C 1.078 Z: 7 4.461 1.552 0.584 0.271 1.000 0.500 N 0.961 Z: 10 2.846 1.506 0.468 0.180 0.667 0.333 CB 0.945 Z: 6 7.742 1.597 0.641 0.604 1.000 0.600 CB 1.197 Z: 7 4.998 1.735 0.454 0.444 0.833 0.500 CB 1.029 Z: 7 4.464 1.660 0.533 0.278 0.667 0.333 C 1.380 Z: 6 7.097 1.622 0.705 0.490 1.000 0.800 CB 1.159 Z: 7 3.023 1.391 0.603 0.238 1.000 0.333 CB 0.750 Z: 8 2.576 1.408 0.674 0.271 0.571 0.286 CB 0.938 Z: 9 2.648 1.382 0.090 0.232 0.875 0.500 O 0.970 Z: 6 3.659 1.431 0.346 0.300 1.000 0.600 N 1.062 7 1.830 1.076 0.268 0.533 0.833 0.167 N 0.636 ? Z: 15 7.189 1.737 0.482 0.386 0.643 0.429 CB 1.311 Z: 10 14.501 1.819 0.492 0.861 1.000 1.000 O 1.308 Z: 7 2.854 1.742 0.168 0.316 0.500 0.333 CB 1.404 6 1.052 1.370 0.443 0.286 0.400 0.400 CB 0.758 ? 6 1.668 1.229 -0.176 0.293 1.000 0.600 CB 0.928 ? Z: 10 3.343 1.321 0.647 0.362 0.667 0.556 CB 0.892 Z: 9 3.267 1.852 0.370 0.202 0.500 0.250 CB 1.297 Z: 6 2.645 1.512 0.156 0.623 0.800 0.600 CB 0.753 Z: 6 3.207 1.358 0.206 0.781 1.000 0.800 CB 0.684 Z: 8 8.898 1.961 0.202 0.862 1.000 1.000 CB 1.047 8 residues pruned to eliminate duplicates 6 1.748 1.428 0.486 0.546 0.400 0.400 CB 0.881 ? 8 1.885 1.190 0.652 0.325 0.714 0.429 CB 0.615 ? Z: 6 3.545 1.306 0.193 0.710 1.000 0.600 O 0.842 Z: 6 3.114 1.405 0.428 0.429 0.800 0.600 CB 0.933 Z: 7 2.823 1.331 0.462 0.249 0.667 0.667 CA 1.186 8 1.223 1.338 0.599 0.217 0.571 0.286 CB 0.528 ? Z: 8 3.256 1.334 0.919 0.393 0.714 0.571 CB 0.753 6 1.235 1.387 0.474 0.123 0.400 0.200 O 1.084 ? Z: 8 3.587 1.460 0.354 0.322 0.857 0.429 CB 0.973 Using tripeptides from previous cycle as seeds Z: 12 3.148 1.580 0.290 0.056 0.818 0.364 CB 1.024 7 1.372 1.666 0.288 0.083 0.500 0.333 CB 0.895 ? Z: 6 2.553 1.526 0.387 0.166 0.800 0.200 CB 1.012 6 1.177 1.618 0.096 0.203 0.400 0.200 N 1.056 ? Z: 7 2.580 1.414 0.383 0.199 0.833 0.167 O 0.925 7 1.537 1.444 0.622 0.253 0.500 0.333 N 0.712 ? Z: 6 4.820 1.540 0.760 0.588 0.800 0.600 CB 0.913 Z: 7 7.709 1.531 0.629 0.533 1.000 0.667 N 1.221 Z: 9 2.005 1.266 0.225 0.340 0.625 0.375 O 0.871 9 residues pruned to eliminate duplicates Z: 11 4.013 1.549 0.426 0.287 0.700 0.500 CB 1.043 8 residues pruned to eliminate duplicates Z: 6 4.151 1.418 0.859 0.286 0.800 0.800 O 1.121 Z: 6 11.450 2.205 0.393 0.838 1.000 1.000 CB 1.246 Z: 8 10.879 1.856 0.885 0.867 1.000 0.571 CB 0.860 15 residues pruned to eliminate duplicates Z: 7 11.264 1.856 0.735 0.890 1.000 1.000 CB 1.027 7 residues pruned to eliminate duplicates Z: 12 6.230 1.589 0.458 0.418 0.727 0.273 CB 1.215 12 residues pruned to eliminate duplicates Z: 7 3.642 1.690 0.338 0.488 0.667 0.667 CB 0.998 Z: 7 6.921 1.424 0.490 0.763 1.000 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 6 5.561 1.640 0.115 0.480 1.000 0.600 N 1.389 6 residues pruned to eliminate duplicates Z: 8 4.222 1.719 -0.005 0.429 0.857 0.429 N 1.171 Z: 6 3.427 1.288 0.483 0.583 0.800 0.600 C 0.926 Z: 7 3.728 1.405 0.644 0.334 0.833 0.167 N 0.948 Z: 7 3.897 1.338 0.470 0.627 0.833 0.500 N 0.861 Z: 8 5.414 1.494 0.520 0.521 0.857 0.286 CB 1.030 5 residues pruned to eliminate duplicates Z: 8 6.926 1.558 0.149 0.649 1.000 0.571 N 1.273 8 residues pruned to eliminate duplicates Z: 6 4.217 1.594 0.630 0.439 0.800 0.400 N 0.967 6 residues pruned to eliminate duplicates Z: 8 7.532 1.652 0.565 0.619 1.000 0.714 CB 0.984 7 residues pruned to eliminate duplicates Z: 6 9.029 1.718 0.353 0.793 1.000 0.800 CB 1.344 6 residues pruned to eliminate duplicates Z: 8 8.020 1.685 0.346 0.718 1.000 1.000 CB 1.098 8 residues pruned to eliminate duplicates Z: 7 7.224 1.687 0.177 0.822 1.000 1.000 CB 1.123 7 residues pruned to eliminate duplicates Z: 8 6.793 1.603 0.386 0.718 0.857 0.857 CB 1.107 8 residues pruned to eliminate duplicates Z: 6 7.592 2.080 0.191 0.498 1.000 0.200 CB 1.374 7 residues pruned to eliminate duplicates Z: 13 13.791 1.903 0.401 0.686 0.917 0.667 CB 1.374 14 residues pruned to eliminate duplicates Z: 11 15.930 1.986 0.232 0.876 1.000 0.700 CB 1.497 11 residues pruned to eliminate duplicates Z: 12 13.283 1.866 0.507 0.854 0.909 0.727 CB 1.157 12 residues pruned to eliminate duplicates Z: 10 12.577 2.142 0.268 0.610 0.889 0.556 CB 1.565 10 residues pruned to eliminate duplicates Z: 13 11.150 1.968 0.260 0.565 0.750 0.583 CB 1.625 12 residues pruned to eliminate duplicates Z: 12 11.298 1.965 0.339 0.667 0.909 0.818 CB 1.220 12 residues pruned to eliminate duplicates Z: 15 17.133 2.110 0.303 0.559 0.929 0.500 CB 1.693 14 residues pruned to eliminate duplicates Z: 8 12.694 2.036 0.743 0.695 1.000 0.571 CB 1.132 10 residues pruned to eliminate duplicates Z: 10 14.933 2.080 0.450 0.738 0.889 0.667 CB 1.500 10 residues pruned to eliminate duplicates Z: 20 11.342 1.962 0.294 0.435 0.842 0.421 CB 1.301 13 residues pruned to eliminate duplicates Z: 13 9.689 1.834 0.346 0.601 1.000 0.667 CB 1.029 13 residues pruned to eliminate duplicates Z: 17 13.492 2.096 0.467 0.415 0.875 0.562 CB 1.370 17 residues pruned to eliminate duplicates Z: 25 13.674 1.885 0.342 0.465 0.792 0.667 CB 1.444 20 residues pruned to eliminate duplicates Z: 6 7.846 1.943 0.253 0.473 1.000 0.600 CB 1.482 6 residues pruned to eliminate duplicates Z: 8 5.425 1.954 0.239 0.373 0.857 0.429 CB 1.131 8 residues pruned to eliminate duplicates Z: 7 3.157 1.900 0.375 0.393 0.833 0.667 CB 0.663 Z: 10 3.612 1.843 0.241 0.249 0.667 0.444 CB 1.054 8 residues pruned to eliminate duplicates Z: 10 10.248 1.922 0.163 0.717 1.000 0.556 CB 1.256 8 residues pruned to eliminate duplicates Z: 9 9.503 2.057 -0.035 0.821 1.000 0.750 CB 1.282 9 residues pruned to eliminate duplicates Z: 11 8.369 1.803 0.566 0.530 0.800 0.500 CB 1.137 11 residues pruned to eliminate duplicates Z: 9 12.890 2.075 0.435 0.728 0.875 0.625 CB 1.423 9 residues pruned to eliminate duplicates Z: 8 12.207 2.115 0.260 0.870 0.857 0.857 CB 1.475 8 residues pruned to eliminate duplicates Z: 10 9.734 2.017 0.273 0.624 0.889 0.667 CB 1.265 10 residues pruned to eliminate duplicates Z: 9 10.557 2.102 0.406 0.669 0.875 0.875 CB 1.235 9 residues pruned to eliminate duplicates Z: 9 11.493 2.049 0.346 0.734 0.875 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 6 3.693 1.907 0.346 0.561 0.800 0.400 CB 0.758 6 residues pruned to eliminate duplicates Z: 6 5.703 1.771 0.684 0.709 1.000 0.800 CB 0.708 5 residues pruned to eliminate duplicates Z: 9 9.224 1.785 0.290 0.888 1.000 1.000 CB 1.021 9 residues pruned to eliminate duplicates Z: 6 10.581 1.830 0.592 0.893 1.000 1.000 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 9.208 1.893 0.372 0.817 1.000 0.800 CB 1.204 6 residues pruned to eliminate duplicates Z: 8 6.656 1.694 0.542 0.450 0.714 0.143 N 1.419 Z: 6 9.136 1.859 0.443 0.716 1.000 0.400 CB 1.253 8 residues pruned to eliminate duplicates Z: 7 8.158 1.665 0.459 0.786 1.000 0.500 CB 1.065 6 residues pruned to eliminate duplicates Z: 6 7.233 1.800 0.226 0.770 1.000 1.000 CB 1.154 6 residues pruned to eliminate duplicates Z: 8 6.303 1.945 0.198 0.541 0.714 0.571 CB 1.374 8 residues pruned to eliminate duplicates Z: 10 10.363 2.054 0.160 0.691 0.778 0.556 CB 1.565 9 residues pruned to eliminate duplicates Z: 10 10.458 1.840 0.324 0.732 0.889 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 9 15.754 2.057 0.314 0.804 1.000 0.750 CB 1.581 9 residues pruned to eliminate duplicates Z: 9 7.166 1.838 0.111 0.530 0.875 0.250 CB 1.376 9 residues pruned to eliminate duplicates Z: 10 15.031 1.969 0.379 0.694 1.000 0.556 CB 1.545 11 residues pruned to eliminate duplicates Z: 11 12.878 1.916 0.490 0.566 0.900 0.400 CB 1.487 11 residues pruned to eliminate duplicates Z: 10 10.173 1.916 0.088 0.723 0.889 0.667 CB 1.497 11 residues pruned to eliminate duplicates Z: 10 4.431 1.542 0.720 0.350 0.556 0.111 O 1.179 Z: 8 7.681 1.981 0.292 0.722 0.571 0.429 CB 1.625 Z: 7 10.294 2.090 0.311 0.766 0.833 0.500 CB 1.453 8 residues pruned to eliminate duplicates Z: 6 10.978 2.129 0.125 0.838 1.000 0.600 CB 1.532 6 residues pruned to eliminate duplicates Z: 13 9.041 1.883 0.068 0.573 0.833 0.583 CB 1.452 19 residues pruned to eliminate duplicates Z: 10 15.600 1.766 0.571 0.840 1.000 0.556 O 1.400 10 residues pruned to eliminate duplicates Z: 12 11.215 1.974 0.198 0.542 0.909 0.364 CB 1.510 12 residues pruned to eliminate duplicates Z: 7 4.458 1.562 0.170 0.665 0.833 0.500 N 1.026 4 residues pruned to eliminate duplicates Z: 9 8.193 1.752 0.227 0.801 0.875 0.750 O 1.183 9 residues pruned to eliminate duplicates Z: 7 12.124 1.928 0.283 0.856 1.000 0.667 O 1.476 7 residues pruned to eliminate duplicates Z: 7 13.704 1.916 0.477 0.813 1.000 0.667 O 1.505 10 residues pruned to eliminate duplicates Z: 8 10.721 1.860 0.330 0.855 0.857 0.571 CB 1.410 8 residues pruned to eliminate duplicates Z: 8 8.920 1.865 0.259 0.792 1.000 0.714 CB 1.111 8 residues pruned to eliminate duplicates Z: 7 8.398 1.885 0.341 0.711 0.833 0.833 CB 1.343 7 residues pruned to eliminate duplicates Z: 10 3.818 1.664 0.456 0.236 0.556 0.111 N 1.285 Z: 8 9.390 1.727 0.662 0.540 1.000 0.714 O 1.189 9 residues pruned to eliminate duplicates Z: 7 10.452 1.926 0.510 0.590 0.833 0.667 N 1.615 7 residues pruned to eliminate duplicates Z: 9 7.931 1.739 0.479 0.421 0.875 0.500 N 1.352 9 residues pruned to eliminate duplicates Z: 10 5.706 1.739 0.419 0.367 0.667 0.444 N 1.333 10 residues pruned to eliminate duplicates Z: 9 7.495 1.878 0.491 0.466 0.625 0.500 N 1.568 9 residues pruned to eliminate duplicates Z: 10 11.106 1.783 0.720 0.523 0.889 0.333 CB 1.327 10 residues pruned to eliminate duplicates Z: 8 17.249 2.081 0.604 0.641 1.000 0.714 CB 1.711 18 residues pruned to eliminate duplicates Z: 9 17.338 2.051 0.484 0.839 1.000 0.875 CB 1.503 10 residues pruned to eliminate duplicates Z: 9 20.990 2.097 0.614 0.863 1.000 0.875 CB 1.608 8 residues pruned to eliminate duplicates Z: 8 23.413 2.018 0.829 0.897 1.000 1.000 CB 1.716 8 residues pruned to eliminate duplicates Z: 9 15.414 2.071 0.327 0.774 1.000 0.625 O 1.557 9 residues pruned to eliminate duplicates Z: 7 21.171 2.230 0.666 0.869 1.000 0.833 CB 1.699 7 residues pruned to eliminate duplicates Z: 8 8.620 1.889 0.873 0.276 0.857 0.286 N 1.385 Z: 8 6.769 1.634 0.682 0.473 0.857 0.429 N 1.116 8 residues pruned to eliminate duplicates Z: 9 11.573 1.923 0.662 0.585 0.750 0.375 O 1.573 15 residues pruned to eliminate duplicates Z: 7 7.635 1.904 0.045 0.807 1.000 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 15.535 2.221 0.782 0.637 0.833 0.333 O 1.692 7 residues pruned to eliminate duplicates Z: 7 10.926 2.043 0.548 0.668 0.833 0.500 CB 1.449 7 residues pruned to eliminate duplicates Z: 7 9.613 1.986 0.848 0.686 0.667 0.500 CB 1.352 6 residues pruned to eliminate duplicates Z: 9 11.808 1.892 0.746 0.832 0.875 0.750 CB 1.084 8 residues pruned to eliminate duplicates Z: 9 9.810 1.775 0.333 0.800 1.000 0.625 CB 1.128 10 residues pruned to eliminate duplicates Z: 11 10.229 1.721 0.439 0.869 1.000 0.700 CB 0.954 9 residues pruned to eliminate duplicates Z: 9 4.425 1.771 0.327 0.679 0.625 0.625 CB 0.904 9 residues pruned to eliminate duplicates Z: 11 9.252 1.884 0.388 0.646 0.900 0.500 CB 1.085 11 residues pruned to eliminate duplicates Z: 9 7.857 1.994 0.386 0.512 0.875 0.375 CB 1.135 9 residues pruned to eliminate duplicates Z: 13 7.675 1.790 0.473 0.513 0.750 0.417 CB 1.105 13 residues pruned to eliminate duplicates Z: 12 5.418 1.570 0.455 0.432 0.727 0.273 N 1.055 10 residues pruned to eliminate duplicates Z: 6 6.125 1.562 0.541 0.751 0.800 0.800 O 1.136 Z: 10 8.962 1.753 0.329 0.875 1.000 0.778 CB 0.932 14 residues pruned to eliminate duplicates Z: 9 9.624 1.794 0.277 0.913 1.000 0.875 CB 1.051 10 residues pruned to eliminate duplicates Z: 11 8.480 1.659 0.238 0.867 0.900 0.700 CB 1.061 11 residues pruned to eliminate duplicates Z: 11 11.660 1.810 0.853 0.691 0.800 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 7 8.161 1.942 0.189 0.554 0.833 0.333 N 1.642 7 residues pruned to eliminate duplicates Z: 8 6.307 1.841 0.543 0.331 0.714 0.143 N 1.414 6 residues pruned to eliminate duplicates Z: 8 3.062 1.532 0.255 0.504 0.714 0.429 CB 0.839 8 residues pruned to eliminate duplicates Z: 8 3.308 1.740 0.638 0.335 0.429 0.143 O 1.226 8 residues pruned to eliminate duplicates Z: 10 10.187 2.061 0.204 0.645 0.889 0.444 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 12.138 1.772 0.445 0.778 1.000 0.727 CB 1.118 11 residues pruned to eliminate duplicates Z: 11 14.506 1.880 0.605 0.788 0.900 0.700 N 1.311 12 residues pruned to eliminate duplicates Z: 11 13.737 1.560 0.747 0.777 1.000 0.700 N 1.248 11 residues pruned to eliminate duplicates Z: 9 14.662 1.965 0.586 0.741 1.000 0.250 CB 1.340 10 residues pruned to eliminate duplicates Z: 10 15.150 1.859 0.468 0.907 1.000 0.889 CB 1.315 10 residues pruned to eliminate duplicates Z: 9 12.730 1.911 0.702 0.788 0.875 0.375 CB 1.228 9 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 6 D: 6 E: 9 F: 8 G: 8 H: 6 I: 6 J: 10 K: 8 L: 7 M: 7 N: 10 O: 25 P: 10 Q: 11 R: 7 S: 9 T: 11 U: 7 V: 9 W: 10 X: 12 Y: 12 Z: 10 Z: 9 Z: 11 CC for partial structure against native data = 16.24 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.431, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.494, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.554, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2549 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 603 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.497 1.645 0.512 0.844 1.000 0.750 CB 0.899 B: 10 10.073 1.826 0.279 0.784 0.889 0.444 CB 1.260 C: 7 5.752 1.756 0.504 0.839 0.833 0.667 CB 0.797 7 residues pruned to eliminate duplicates D: 12 6.357 1.705 0.074 0.736 0.909 0.727 CB 0.931 11 residues pruned to eliminate duplicates E: 7 6.545 1.882 0.088 0.599 0.833 0.667 CB 1.425 F: 9 8.906 1.747 0.555 0.845 0.875 0.500 CB 0.985 G: 10 15.507 1.986 0.552 0.913 1.000 0.889 CB 1.187 H: 10 14.607 1.915 0.525 0.828 1.000 0.778 CB 1.256 10 residues pruned to eliminate duplicates I: 11 9.545 1.760 0.657 0.751 0.800 0.700 CB 1.034 11 residues pruned to eliminate duplicates J: 8 8.288 1.641 0.610 0.851 1.000 0.714 CB 0.877 K: 11 7.220 1.680 0.401 0.713 0.700 0.400 CB 1.142 L: 9 7.279 1.876 -0.045 0.692 0.875 0.625 O 1.377 M: 7 3.914 2.037 0.023 0.305 0.833 0.500 CB 1.142 N: 9 23.315 2.129 0.777 0.814 1.000 0.875 CB 1.658 O: 10 9.540 1.766 0.200 0.811 1.000 0.778 CB 1.145 P: 12 3.572 1.767 0.117 0.283 0.818 0.364 CB 0.852 8 residues pruned to eliminate duplicates Q: 10 11.937 1.920 0.528 0.554 0.889 0.667 CB 1.448 R: 9 7.329 1.725 0.313 0.919 1.000 1.000 CB 0.806 9 residues pruned to eliminate duplicates S: 6 5.470 1.737 0.449 0.718 0.800 0.800 CB 0.997 6 residues pruned to eliminate duplicates T: 7 10.104 1.842 0.493 0.830 0.833 0.833 CB 1.353 U: 8 5.582 1.862 0.537 0.548 0.714 0.286 O 0.985 8 residues pruned to eliminate duplicates V: 8 5.541 1.588 0.420 0.702 1.000 0.714 CB 0.772 W: 9 8.562 1.903 0.086 0.815 1.000 0.625 CB 1.113 X: 10 3.470 1.460 0.881 0.281 0.556 0.222 N 0.970 Y: 12 17.220 1.933 0.425 0.851 1.000 0.818 O 1.395 Z: 9 10.526 2.024 0.384 0.752 1.000 0.750 CB 1.061 9 residues pruned to eliminate duplicates Z: 12 12.580 1.706 0.389 0.714 0.909 0.455 O 1.450 12 residues pruned to eliminate duplicates Z: 6 5.691 1.710 0.095 0.804 1.000 0.800 O 1.043 6 1.785 1.379 0.460 0.306 0.400 0.400 CB 1.230 ? Z: 6 5.253 1.798 0.143 0.794 1.000 0.600 CB 0.884 Z: 7 5.869 1.807 0.420 0.764 0.833 0.833 CB 0.887 Z: 7 11.454 1.626 0.633 0.866 1.000 0.833 CB 1.289 7 residues pruned to eliminate duplicates Z: 9 10.878 2.032 0.272 0.723 0.875 0.500 O 1.391 8 residues pruned to eliminate duplicates Z: 7 4.810 1.609 0.354 0.677 1.000 0.833 CB 0.766 7 residues pruned to eliminate duplicates Z: 8 8.938 1.912 0.507 0.771 1.000 0.571 CB 0.923 8 residues pruned to eliminate duplicates Z: 15 5.812 1.789 0.068 0.320 0.786 0.571 CB 1.262 Z: 11 4.863 1.561 0.474 0.292 0.700 0.300 CB 1.205 Z: 7 3.511 1.756 0.148 0.247 0.833 0.500 N 1.142 Z: 6 3.999 1.391 0.487 0.624 0.800 0.800 O 0.962 Z: 7 5.126 1.967 0.076 0.453 1.000 0.500 CB 1.037 6 1.924 1.533 -0.142 0.349 0.800 0.400 O 0.963 ? Z: 7 7.971 1.753 0.649 0.772 0.667 0.333 N 1.328 Z: 12 3.387 1.497 0.775 0.197 0.545 0.273 CB 1.010 Z: 8 10.827 1.843 0.503 0.786 1.000 0.714 CB 1.149 Z: 6 2.583 1.481 0.066 0.485 0.800 0.600 CB 0.928 7 1.632 1.738 0.388 0.244 0.500 0.500 CB 0.743 ? Z: 6 6.123 1.792 0.546 0.437 0.800 0.800 CB 1.318 Z: 10 7.388 1.864 0.283 0.642 1.000 0.444 CB 0.902 8 residues pruned to eliminate duplicates Z: 8 4.274 1.791 0.517 0.871 0.857 0.429 CB 0.506 Z: 10 7.458 1.798 0.107 0.828 0.889 0.778 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 2.037 1.781 0.174 0.383 0.500 0.333 CB 0.901 Z: 8 8.464 1.464 0.593 0.726 1.000 0.714 N 1.120 Z: 7 8.061 1.686 0.629 0.677 0.833 0.667 CB 1.221 Z: 14 3.866 1.484 0.611 0.274 0.538 0.308 CB 1.077 Z: 8 7.778 1.646 0.453 0.749 0.857 0.714 CB 1.148 Z: 12 4.855 1.570 0.289 0.311 0.727 0.636 N 1.226 Z: 6 7.538 1.715 0.573 0.736 1.000 0.800 CB 1.011 6 1.694 1.461 0.107 0.300 0.600 0.400 CB 0.977 ? Z: 9 2.833 1.595 0.135 0.326 0.875 0.250 CB 0.765 Z: 14 3.834 1.585 0.204 0.274 0.769 0.308 CB 0.936 Z: 8 2.727 1.470 0.332 0.326 0.714 0.286 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 12.871 2.018 0.250 0.762 1.000 0.667 CB 1.650 7 residues pruned to eliminate duplicates Z: 10 3.676 1.603 0.100 0.246 0.889 0.667 CB 1.047 Z: 6 3.441 1.346 0.146 0.607 0.800 0.800 CB 1.126 Z: 12 4.881 1.748 0.449 0.206 0.636 0.273 CB 1.293 Z: 7 5.695 1.819 0.401 0.573 0.667 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 7 4.645 1.822 0.357 0.319 0.833 0.500 CB 1.124 Z: 7 4.849 1.603 0.734 0.363 0.833 0.333 N 0.991 Z: 13 9.876 1.819 0.277 0.487 0.917 0.500 CB 1.357 25 residues pruned to eliminate duplicates Z: 12 5.625 1.775 0.255 0.326 0.818 0.273 CB 1.127 Z: 7 2.063 1.600 -0.258 0.389 0.833 0.667 CB 0.957 Z: 7 4.789 1.385 0.425 0.741 0.833 0.667 CB 0.958 6 residues pruned to eliminate duplicates Z: 7 2.427 1.873 0.011 0.242 1.000 0.667 CB 0.705 Z: 8 6.184 1.810 0.194 0.808 1.000 0.857 CB 0.827 Z: 9 4.067 1.591 0.434 0.284 0.875 0.625 CB 0.919 Z: 6 2.834 1.125 0.403 0.411 1.000 0.400 O 0.881 Z: 7 4.101 1.355 0.397 0.661 0.833 0.667 CB 0.914 7 1.988 1.377 0.528 0.247 0.500 0.333 O 1.032 ? Z: 8 8.307 1.600 0.415 0.767 1.000 0.714 O 1.095 8 residues pruned to eliminate duplicates Z: 11 3.765 1.486 0.389 0.380 0.600 0.300 N 1.093 Z: 6 3.723 1.466 0.267 0.518 0.800 0.400 CB 1.101 Z: 7 2.645 1.651 0.137 0.229 0.667 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 10 7.807 1.900 0.171 0.515 0.889 0.778 CB 1.297 Z: 10 3.686 1.550 0.617 0.243 0.556 0.333 CB 1.187 6 1.713 1.253 0.341 0.289 0.600 0.400 CB 0.962 ? Z: 7 2.450 1.719 0.277 0.337 0.500 0.333 CB 1.089 Z: 8 3.808 1.192 0.701 0.737 0.857 0.429 CB 0.669 Z: 8 5.259 1.601 0.335 0.749 0.857 0.571 CB 0.869 6 residues pruned to eliminate duplicates Z: 11 8.339 1.681 0.500 0.877 0.900 0.800 CB 0.844 11 residues pruned to eliminate duplicates Z: 6 3.547 1.780 0.055 0.411 1.000 0.400 CB 0.928 Z: 7 3.999 1.098 0.713 0.743 1.000 0.333 N 0.698 Z: 6 4.157 1.594 0.350 0.398 0.800 0.400 CB 1.203 Z: 13 7.980 1.647 0.286 0.459 0.917 0.500 CB 1.237 Z: 8 16.256 1.799 0.780 0.881 1.000 1.000 CB 1.389 Z: 10 6.514 1.594 0.425 0.808 1.000 0.556 CB 0.730 10 residues pruned to eliminate duplicates Z: 6 5.231 1.196 1.023 0.750 1.000 0.800 O 0.774 Z: 6 4.774 1.355 0.450 0.637 1.000 0.600 CB 0.955 Z: 7 4.111 1.472 0.682 0.326 0.833 0.500 N 0.985 Z: 14 5.337 1.747 0.188 0.376 0.692 0.308 N 1.175 14 residues pruned to eliminate duplicates Z: 6 4.449 1.667 0.177 0.699 1.000 0.600 CB 0.846 Z: 6 2.447 1.189 0.488 0.792 1.000 0.800 N 0.479 Z: 6 3.552 1.815 0.043 0.671 1.000 0.600 CB 0.717 Z: 11 4.465 1.472 0.777 0.272 0.700 0.300 N 0.999 Z: 14 2.919 1.811 0.288 0.272 0.615 0.308 CB 0.730 Z: 12 5.871 1.670 0.343 0.420 0.727 0.364 CB 1.179 Z: 6 2.814 1.662 0.676 0.380 0.600 0.400 CB 0.856 Z: 9 4.666 1.566 0.431 0.309 0.750 0.375 CB 1.214 Z: 12 4.636 1.453 0.325 0.414 0.727 0.273 CB 1.091 8 1.940 1.624 0.345 0.399 0.571 0.286 CB 0.653 ? Z: 17 6.827 1.889 0.279 0.301 0.688 0.250 CB 1.283 7 residues pruned to eliminate duplicates Z: 8 5.622 1.872 0.821 0.447 0.857 0.714 CB 0.768 8 residues pruned to eliminate duplicates Z: 6 2.153 1.416 0.637 0.395 0.600 0.400 N 0.774 Z: 6 4.878 1.622 0.354 0.346 0.800 0.400 N 1.468 Z: 6 5.051 1.647 0.328 0.624 0.800 0.800 N 1.148 Z: 7 2.608 1.363 0.493 0.409 0.833 0.667 N 0.691 Z: 10 8.553 1.915 0.249 0.591 0.778 0.778 CB 1.404 6 0.592 1.224 0.257 0.296 0.400 0.400 O 0.541 ? Z: 7 3.036 1.424 0.471 0.216 0.833 0.667 N 0.992 Z: 7 3.677 1.459 0.162 0.395 0.833 0.333 CB 1.186 Z: 9 5.011 1.307 0.751 0.271 0.875 0.375 N 1.147 Z: 9 5.219 1.524 0.261 0.590 0.875 0.375 CB 1.007 Z: 9 3.722 1.730 0.251 0.394 0.750 0.750 CB 0.907 9 residues pruned to eliminate duplicates 6 1.729 1.382 0.453 0.296 0.600 0.400 CB 0.807 ? Z: 7 4.828 1.621 0.378 0.680 0.833 0.500 CB 0.897 7 residues pruned to eliminate duplicates Z: 6 2.377 1.537 1.222 0.296 0.600 0.400 N 0.652 Z: 7 4.461 1.439 0.364 0.395 1.000 0.667 N 1.037 6 1.918 1.456 0.140 0.299 0.600 0.400 CB 1.077 ? Z: 7 4.032 1.498 0.257 0.389 1.000 0.667 N 0.983 Z: 8 3.204 1.818 0.006 0.275 0.714 0.286 CB 1.195 8 0.547 1.277 0.563 0.227 0.571 0.571 CB 0.249 ? Z: 6 7.264 1.369 0.636 0.795 1.000 0.600 O 1.120 Z: 7 2.667 1.432 0.284 0.245 0.667 0.500 CB 1.191 6 0.845 1.496 0.008 0.295 0.400 0.400 CB 0.788 ? Z: 7 6.171 1.559 0.605 0.448 0.833 0.333 C 1.275 Z: 8 8.378 1.773 0.703 0.394 0.857 0.286 CB 1.369 Z: 10 3.717 1.405 0.337 0.443 0.889 0.556 CB 0.787 Z: 6 3.095 1.414 -0.019 0.508 0.800 0.600 N 1.238 Z: 6 3.828 1.381 0.534 0.456 0.800 0.600 CB 1.057 Z: 9 3.796 1.327 0.534 0.337 0.750 0.500 CB 1.051 Using tripeptides from previous cycle as seeds Z: 6 2.384 1.308 0.273 0.312 0.800 0.200 N 0.985 6 residues pruned to eliminate duplicates Z: 7 4.655 1.814 0.317 0.415 0.667 0.667 CB 1.304 Z: 6 3.582 1.455 0.231 0.567 0.800 0.400 N 1.047 6 1.823 1.257 0.243 0.549 1.000 0.800 CB 0.497 ? Z: 6 4.793 1.899 0.297 0.231 0.800 0.200 O 1.488 Z: 6 3.958 1.498 0.501 0.383 0.800 0.600 N 1.115 6 residues pruned to eliminate duplicates Z: 8 3.951 1.811 0.183 0.301 0.714 0.429 CB 1.219 8 residues pruned to eliminate duplicates Z: 7 5.787 1.948 0.581 0.333 0.667 0.333 CB 1.382 6 residues pruned to eliminate duplicates Z: 8 15.701 1.845 0.732 0.831 1.000 0.714 CB 1.395 9 residues pruned to eliminate duplicates Z: 8 12.415 1.786 0.575 0.735 1.000 0.857 O 1.350 8 residues pruned to eliminate duplicates Z: 6 10.507 2.032 0.579 0.640 0.800 0.800 O 1.605 6 residues pruned to eliminate duplicates Z: 9 3.788 1.572 0.812 0.308 0.500 0.125 CB 1.163 Z: 7 3.341 1.834 0.123 0.250 0.667 0.500 CB 1.324 Z: 8 5.702 1.737 0.305 0.607 0.857 0.714 N 1.002 7 residues pruned to eliminate duplicates Z: 9 7.806 1.620 0.471 0.636 0.875 0.375 CB 1.165 8 residues pruned to eliminate duplicates Z: 7 3.008 1.604 -0.054 0.510 0.667 0.500 CB 1.201 7 residues pruned to eliminate duplicates Z: 8 3.900 1.644 0.413 0.443 0.571 0.429 N 1.178 8 residues pruned to eliminate duplicates Z: 9 4.892 1.644 0.558 0.283 0.875 0.375 CB 0.985 Z: 10 6.263 1.314 0.797 0.560 0.889 0.778 CB 0.938 8 residues pruned to eliminate duplicates Z: 7 4.681 1.527 0.668 0.389 0.667 0.500 N 1.265 7 residues pruned to eliminate duplicates Z: 10 4.994 1.582 0.645 0.278 0.667 0.333 O 1.233 10 residues pruned to eliminate duplicates Z: 7 4.838 2.004 0.474 0.672 0.500 0.333 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 8.112 2.110 0.345 0.739 1.000 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 8 3.588 1.857 0.514 0.552 0.571 0.429 CB 0.802 9 residues pruned to eliminate duplicates Z: 8 5.775 1.814 0.464 0.861 1.000 0.429 CB 0.604 8 residues pruned to eliminate duplicates Z: 7 7.991 1.887 0.481 0.540 0.833 0.000 CB 1.347 7 residues pruned to eliminate duplicates Z: 6 7.312 2.254 0.301 0.673 0.800 0.400 CB 1.188 6 residues pruned to eliminate duplicates Z: 10 4.130 1.538 0.343 0.284 0.778 0.556 O 1.093 10 residues pruned to eliminate duplicates Z: 8 7.825 1.724 0.211 0.614 1.000 0.571 CB 1.272 8 residues pruned to eliminate duplicates Z: 8 6.561 1.716 0.405 0.603 0.857 0.714 CB 1.088 8 residues pruned to eliminate duplicates Z: 9 5.567 1.649 0.209 0.626 0.875 0.625 CB 1.002 9 residues pruned to eliminate duplicates Z: 6 3.428 1.839 0.208 0.645 0.600 0.400 CB 1.005 6 residues pruned to eliminate duplicates Z: 7 2.709 1.472 0.230 0.381 0.667 0.500 N 1.040 Z: 7 3.857 1.394 0.075 0.457 1.000 0.500 N 1.098 5 residues pruned to eliminate duplicates Z: 6 4.788 1.414 0.382 0.617 1.000 0.600 N 0.981 6 residues pruned to eliminate duplicates Z: 11 5.976 1.502 0.253 0.641 0.800 0.600 N 1.101 11 residues pruned to eliminate duplicates Z: 9 8.978 1.634 0.527 0.661 0.875 0.375 N 1.253 8 residues pruned to eliminate duplicates Z: 10 7.544 1.551 0.386 0.662 0.778 0.556 CB 1.294 10 residues pruned to eliminate duplicates Z: 12 7.826 1.489 0.595 0.630 0.818 0.364 CB 1.075 9 residues pruned to eliminate duplicates Z: 7 4.998 1.472 0.624 0.568 1.000 0.667 CB 0.799 7 residues pruned to eliminate duplicates Z: 11 8.044 2.123 -0.019 0.416 0.900 0.500 CB 1.482 Z: 12 18.293 2.066 0.418 0.756 1.000 0.727 CB 1.499 29 residues pruned to eliminate duplicates Z: 6 4.678 1.581 0.239 0.802 1.000 0.600 N 0.820 6 residues pruned to eliminate duplicates Z: 26 9.822 1.964 0.135 0.399 0.760 0.520 CB 1.289 26 residues pruned to eliminate duplicates Z: 11 5.460 1.791 0.149 0.432 0.800 0.600 CB 1.125 12 residues pruned to eliminate duplicates Z: 13 14.507 1.889 0.451 0.771 1.000 0.667 CB 1.203 13 residues pruned to eliminate duplicates Z: 14 9.962 2.028 0.483 0.438 0.692 0.385 N 1.414 14 residues pruned to eliminate duplicates Z: 12 9.976 2.023 0.512 0.580 0.727 0.636 N 1.252 12 residues pruned to eliminate duplicates Z: 10 4.380 1.992 0.750 0.336 0.333 0.222 CB 1.503 Z: 13 11.834 1.706 0.724 0.684 0.750 0.333 N 1.309 23 residues pruned to eliminate duplicates Z: 17 8.706 1.994 0.153 0.377 0.812 0.500 CB 1.329 29 residues pruned to eliminate duplicates Z: 14 14.536 1.987 0.420 0.620 0.923 0.846 CB 1.383 14 residues pruned to eliminate duplicates Z: 11 5.371 2.057 0.261 0.297 0.600 0.500 CB 1.370 11 residues pruned to eliminate duplicates Z: 17 11.464 2.065 0.210 0.409 0.812 0.438 CB 1.554 17 residues pruned to eliminate duplicates Z: 19 8.268 2.002 0.270 0.405 0.667 0.500 CB 1.271 19 residues pruned to eliminate duplicates Z: 19 6.929 1.909 0.274 0.315 0.667 0.389 CB 1.236 19 residues pruned to eliminate duplicates Z: 7 4.722 1.906 0.305 0.427 0.667 0.500 CB 1.254 7 residues pruned to eliminate duplicates Z: 12 3.639 1.648 0.468 0.300 0.636 0.273 CB 0.891 10 residues pruned to eliminate duplicates Z: 6 6.325 1.427 0.692 0.632 0.800 0.400 C 1.293 5 residues pruned to eliminate duplicates Z: 9 12.348 1.960 0.639 0.779 0.875 0.750 CB 1.215 17 residues pruned to eliminate duplicates Z: 9 16.358 2.000 0.678 0.755 1.000 0.750 CB 1.373 9 residues pruned to eliminate duplicates Z: 9 14.501 2.068 0.533 0.680 0.875 0.625 CB 1.566 9 residues pruned to eliminate duplicates Z: 7 16.136 2.137 0.331 0.867 1.000 0.833 CB 1.694 7 residues pruned to eliminate duplicates Z: 10 13.699 1.989 0.606 0.634 0.778 0.444 CB 1.621 10 residues pruned to eliminate duplicates Z: 9 12.207 2.030 0.501 0.740 0.875 0.750 CB 1.306 9 residues pruned to eliminate duplicates Z: 10 11.622 1.968 0.629 0.729 0.778 0.667 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 12.989 2.002 0.435 0.691 0.889 0.667 CB 1.423 10 residues pruned to eliminate duplicates Z: 6 2.435 1.668 0.023 0.390 0.600 0.400 N 1.196 5 residues pruned to eliminate duplicates Z: 6 3.949 1.786 -0.230 0.666 0.800 0.400 CB 1.377 6 residues pruned to eliminate duplicates Z: 7 7.772 1.802 0.667 0.587 0.833 0.667 CB 1.167 7 residues pruned to eliminate duplicates Z: 12 8.464 1.653 0.190 0.812 0.909 0.727 CB 1.088 11 residues pruned to eliminate duplicates Z: 6 8.581 1.602 1.180 0.886 1.000 0.800 CB 0.792 6 residues pruned to eliminate duplicates Z: 7 7.637 1.644 0.722 0.795 0.833 0.500 O 1.020 Z: 7 5.087 1.746 0.112 0.788 1.000 0.667 CB 0.831 6 residues pruned to eliminate duplicates Z: 6 11.919 1.871 0.588 0.878 1.000 1.000 CB 1.302 12 residues pruned to eliminate duplicates Z: 8 8.044 1.599 0.632 0.794 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 7 6.851 1.959 0.301 0.521 0.667 0.667 CB 1.612 7 residues pruned to eliminate duplicates Z: 11 5.170 1.849 0.326 0.317 0.600 0.400 CB 1.361 Z: 10 11.070 1.954 0.198 0.747 0.889 0.444 CB 1.422 18 residues pruned to eliminate duplicates Z: 10 14.745 1.976 0.384 0.761 1.000 0.667 CB 1.425 10 residues pruned to eliminate duplicates Z: 9 11.307 1.952 0.536 0.626 0.875 0.250 CB 1.354 9 residues pruned to eliminate duplicates Z: 9 14.702 2.060 0.374 0.654 1.000 0.500 CB 1.592 9 residues pruned to eliminate duplicates Z: 10 9.405 1.912 0.606 0.560 0.778 0.444 CB 1.237 10 residues pruned to eliminate duplicates Z: 12 9.045 1.753 0.489 0.530 0.818 0.545 CB 1.239 Z: 7 2.122 1.864 0.417 0.243 0.333 0.167 N 1.324 Z: 7 11.419 2.156 0.199 0.632 0.833 0.333 O 1.912 19 residues pruned to eliminate duplicates Z: 8 8.301 1.981 0.041 0.661 1.000 0.714 CB 1.309 8 residues pruned to eliminate duplicates Z: 11 12.373 1.894 0.352 0.620 0.900 0.500 CB 1.516 19 residues pruned to eliminate duplicates Z: 8 13.031 1.633 0.784 0.845 1.000 0.857 O 1.257 8 residues pruned to eliminate duplicates Z: 12 5.209 1.871 0.101 0.386 0.727 0.455 CB 1.184 12 residues pruned to eliminate duplicates Z: 7 6.673 2.013 0.354 0.489 0.833 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 8 8.954 1.952 0.398 0.609 0.857 0.714 CB 1.305 9 residues pruned to eliminate duplicates Z: 8 13.416 1.867 0.732 0.838 1.000 0.857 CB 1.172 7 residues pruned to eliminate duplicates Z: 7 11.078 1.926 0.694 0.788 0.833 0.667 CB 1.291 7 residues pruned to eliminate duplicates Z: 7 12.966 2.033 0.310 0.813 1.000 0.833 O 1.513 7 residues pruned to eliminate duplicates Z: 8 6.749 1.794 0.176 0.765 1.000 0.714 CB 0.956 8 residues pruned to eliminate duplicates Z: 12 5.136 1.551 0.396 0.448 0.727 0.091 CB 1.038 Z: 8 6.185 1.688 0.315 0.430 0.857 0.429 CB 1.320 Z: 8 7.952 1.723 0.107 0.615 1.000 0.571 O 1.413 6 residues pruned to eliminate duplicates Z: 6 9.181 1.726 0.540 0.721 1.000 0.600 O 1.265 8 residues pruned to eliminate duplicates Z: 7 11.466 1.722 0.877 0.676 1.000 0.500 O 1.232 8 residues pruned to eliminate duplicates Z: 7 5.934 1.621 0.334 0.795 0.833 0.833 O 1.038 7 residues pruned to eliminate duplicates Z: 10 6.936 1.742 0.382 0.465 0.778 0.444 CB 1.279 10 residues pruned to eliminate duplicates Z: 7 16.625 2.170 0.637 0.698 1.000 0.667 CB 1.595 6 residues pruned to eliminate duplicates Z: 10 24.234 2.073 0.829 0.828 1.000 0.556 O 1.604 10 residues pruned to eliminate duplicates Z: 11 14.929 2.051 0.858 0.562 0.800 0.600 CB 1.459 11 residues pruned to eliminate duplicates Z: 10 19.781 2.123 0.495 0.879 1.000 0.667 CB 1.506 10 residues pruned to eliminate duplicates Z: 11 12.492 2.088 0.576 0.510 0.800 0.400 CB 1.485 11 residues pruned to eliminate duplicates Z: 11 11.447 2.024 0.567 0.550 0.800 0.500 CB 1.359 10 residues pruned to eliminate duplicates Z: 8 15.236 2.145 0.635 0.776 0.857 0.571 O 1.502 9 residues pruned to eliminate duplicates Z: 9 2.648 1.509 0.253 0.343 0.625 0.375 CB 0.939 9 residues pruned to eliminate duplicates Z: 10 15.827 1.972 0.890 0.797 1.000 0.444 CB 1.092 8 residues pruned to eliminate duplicates Z: 11 5.623 1.755 0.272 0.651 0.700 0.500 CB 0.988 11 residues pruned to eliminate duplicates Z: 7 9.198 1.915 0.278 0.780 1.000 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 3.986 2.024 -0.265 0.524 1.000 0.500 N 1.069 7 residues pruned to eliminate duplicates Z: 8 9.515 2.141 0.266 0.728 0.857 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 9 8.995 2.111 0.211 0.648 0.750 0.500 CB 1.445 9 residues pruned to eliminate duplicates Z: 11 8.241 1.881 0.348 0.577 0.900 0.400 CB 1.061 11 residues pruned to eliminate duplicates Z: 11 7.526 1.891 0.212 0.623 0.800 0.400 CB 1.156 11 residues pruned to eliminate duplicates Z: 11 7.444 1.834 0.225 0.563 0.900 0.200 CB 1.096 11 residues pruned to eliminate duplicates Z: 7 5.022 1.752 0.553 0.442 0.833 0.333 CB 0.960 7 residues pruned to eliminate duplicates Z: 10 3.829 1.727 0.116 0.566 0.889 0.778 CB 0.699 10 residues pruned to eliminate duplicates Z: 11 7.750 1.762 0.457 0.584 0.900 0.600 CB 0.978 11 residues pruned to eliminate duplicates Z: 9 8.061 1.786 0.468 0.768 0.750 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 11 10.926 1.738 0.520 0.757 0.900 0.800 CB 1.156 11 residues pruned to eliminate duplicates Z: 7 5.078 1.709 0.386 0.826 0.833 0.833 CB 0.792 7 residues pruned to eliminate duplicates Z: 9 5.195 1.779 0.514 0.168 0.875 0.625 O 1.166 10 residues pruned to eliminate duplicates Z: 7 2.207 1.689 0.032 0.407 0.833 0.333 CB 0.684 7 residues pruned to eliminate duplicates Z: 10 9.293 2.075 0.378 0.696 0.667 0.333 CB 1.358 10 residues pruned to eliminate duplicates Z: 7 10.282 2.125 0.306 0.731 0.833 0.667 CB 1.475 7 residues pruned to eliminate duplicates Z: 12 8.496 1.750 0.411 0.660 0.727 0.636 CB 1.229 12 residues pruned to eliminate duplicates Z: 10 13.195 1.896 0.339 0.841 1.000 0.556 CB 1.292 11 residues pruned to eliminate duplicates Z: 10 11.418 1.893 0.411 0.844 0.889 0.556 CB 1.193 10 residues pruned to eliminate duplicates Z: 10 11.536 1.875 0.442 0.869 0.778 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 7 2.249 1.583 -0.067 0.338 0.833 0.333 CB 0.890 7 residues pruned to eliminate duplicates Z: 6 2.550 1.847 0.140 0.100 0.800 0.400 CB 1.128 Z: 6 3.695 1.664 0.306 0.247 0.800 0.400 CB 1.273 12 residues pruned to eliminate duplicates Z: 7 3.575 1.470 0.724 0.407 0.667 0.500 CB 0.952 254 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 6 D: 6 E: 6 F: 9 G: 7 H: 6 I: 8 J: 9 K: 9 L: 10 M: 8 N: 8 O: 12 P: 20 Q: 9 R: 12 S: 8 T: 10 U: 11 V: 8 W: 7 X: 10 Y: 11 Z: 10 Z: 10 Z: 6 CC for partial structure against native data = 13.92 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.409, Connect. = 0.569 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.596 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2538 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 618 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.690 2.049 0.009 0.779 0.857 0.714 CB 1.450 B: 6 7.399 2.083 0.281 0.758 0.800 0.800 CB 1.233 C: 6 6.097 1.931 0.556 0.753 0.800 0.400 CB 0.905 D: 7 6.957 1.860 0.816 0.766 0.833 0.833 CB 0.797 E: 6 8.276 1.903 0.373 0.757 0.800 0.400 CB 1.409 5 residues pruned to eliminate duplicates F: 9 12.155 1.878 0.678 0.700 0.750 0.375 CB 1.515 G: 7 8.951 1.696 0.543 0.794 0.833 0.500 O 1.294 7 residues pruned to eliminate duplicates H: 7 3.310 1.846 -0.133 0.246 0.833 0.833 CB 1.358 I: 8 11.611 2.080 0.502 0.797 0.857 0.857 O 1.264 J: 6 4.270 1.935 0.399 0.734 0.800 0.600 CB 0.714 6 residues pruned to eliminate duplicates K: 9 11.492 2.030 0.289 0.818 0.875 0.750 CB 1.347 7 residues pruned to eliminate duplicates L: 10 4.492 1.793 0.187 0.310 0.778 0.333 CB 1.117 7 residues pruned to eliminate duplicates M: 8 9.736 1.673 0.500 0.725 1.000 0.714 CB 1.197 6 residues pruned to eliminate duplicates N: 6 4.125 1.514 0.632 0.615 0.600 0.400 CB 1.116 O: 6 9.987 1.995 0.062 0.702 1.000 0.600 N 1.753 P: 6 7.233 1.911 0.121 0.482 1.000 0.400 CB 1.537 Q: 12 11.710 1.942 0.501 0.766 0.818 0.636 CB 1.169 R: 6 5.299 2.057 0.602 0.602 0.400 0.400 CB 1.631 S: 8 12.361 1.847 0.251 0.890 1.000 1.000 CB 1.455 T: 6 5.895 1.871 0.330 0.751 0.800 0.600 CB 1.059 U: 9 7.811 1.907 0.153 0.791 1.000 0.750 CB 0.972 9 residues pruned to eliminate duplicates V: 11 11.046 1.821 0.508 0.745 0.900 0.500 CB 1.135 W: 7 4.526 1.630 0.002 0.669 0.833 0.667 O 1.161 X: 9 11.279 1.972 0.346 0.835 1.000 0.875 CB 1.125 9 residues pruned to eliminate duplicates Y: 9 17.245 1.881 0.791 0.848 1.000 0.750 CB 1.342 9 residues pruned to eliminate duplicates Z: 11 2.466 1.816 0.338 0.151 0.700 0.500 CB 0.704 10 residues pruned to eliminate duplicates Z: 6 6.061 1.778 0.442 0.752 0.800 0.400 CB 1.056 Z: 9 7.343 1.607 0.564 0.549 0.750 0.500 CB 1.313 9 residues pruned to eliminate duplicates Z: 7 5.614 1.768 0.270 0.826 0.833 0.833 CB 0.924 Z: 7 4.676 1.768 0.366 0.376 0.667 0.333 N 1.354 Z: 8 2.185 1.590 0.224 0.290 0.429 0.286 O 1.253 Z: 6 7.041 1.866 0.082 0.685 1.000 0.600 N 1.316 Z: 6 2.479 1.457 0.164 0.380 0.800 0.600 N 0.928 Z: 6 3.357 1.974 0.040 0.296 0.600 0.600 CB 1.532 Z: 7 9.759 1.975 0.353 0.831 0.833 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 9 10.131 1.816 0.526 0.874 1.000 0.750 CB 0.941 Z: 14 9.537 1.752 0.255 0.543 0.769 0.538 O 1.499 Z: 7 5.737 1.697 0.058 0.878 1.000 0.833 CB 0.947 Z: 6 6.986 1.952 0.325 0.827 0.600 0.600 O 1.516 6 residues pruned to eliminate duplicates Z: 13 7.392 1.717 -0.066 0.792 0.917 0.667 CB 1.124 Z: 8 4.103 1.567 0.571 0.377 0.714 0.286 CB 1.005 Z: 8 9.832 1.827 0.703 0.838 1.000 0.571 CB 0.893 8 residues pruned to eliminate duplicates Z: 7 2.935 1.585 0.162 0.408 0.667 0.667 CB 1.075 Z: 8 10.433 2.041 0.442 0.833 0.857 0.857 CB 1.173 8 residues pruned to eliminate duplicates Z: 9 2.620 1.511 -0.125 0.333 0.875 0.500 CB 0.961 Z: 8 7.800 1.720 0.376 0.816 0.857 0.714 CB 1.105 5 residues pruned to eliminate duplicates Z: 13 13.107 1.859 0.374 0.776 0.917 0.750 CB 1.266 12 residues pruned to eliminate duplicates Z: 7 6.767 1.662 0.556 0.399 0.833 0.667 CB 1.426 Z: 12 7.069 1.629 0.408 0.524 0.818 0.364 N 1.109 Z: 6 3.756 1.655 0.819 0.293 0.800 0.800 CB 0.879 Z: 10 4.191 1.567 0.422 0.542 0.556 0.333 CB 1.083 7 1.919 1.562 0.831 0.239 0.500 0.167 CB 0.741 ? Z: 9 5.066 1.716 0.029 0.791 0.875 0.500 CB 0.898 9 residues pruned to eliminate duplicates Z: 7 3.542 1.556 -0.088 0.547 1.000 0.833 CB 0.973 Z: 11 4.493 1.720 0.146 0.405 0.800 0.700 CB 0.996 10 residues pruned to eliminate duplicates Z: 10 4.154 1.489 0.635 0.169 0.778 0.333 N 1.094 Z: 8 5.097 1.677 0.163 0.676 0.857 0.571 CB 0.980 7 residues pruned to eliminate duplicates Z: 9 5.704 1.418 0.597 0.466 0.875 0.500 CB 1.053 Z: 11 10.782 1.696 0.704 0.691 1.000 0.600 CB 0.991 Z: 9 3.293 1.442 0.068 0.585 0.750 0.750 CB 0.929 Z: 10 7.263 1.725 0.202 0.424 1.000 0.778 N 1.265 7 residues pruned to eliminate duplicates Z: 6 11.947 1.899 0.667 0.671 1.000 0.400 CB 1.442 Z: 7 9.173 1.721 0.366 0.849 1.000 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 6 2.310 1.479 0.443 0.295 0.600 0.400 N 1.015 Z: 6 3.242 1.621 0.374 0.437 0.800 0.600 CB 0.869 Z: 12 11.999 1.821 0.121 0.691 0.909 0.636 O 1.637 14 residues pruned to eliminate duplicates Z: 10 14.789 1.919 0.875 0.794 0.778 0.667 CB 1.361 8 residues pruned to eliminate duplicates Z: 11 4.551 1.724 0.187 0.436 0.700 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 6 2.114 1.656 0.039 0.538 0.800 0.400 CB 0.661 Z: 9 13.828 1.950 0.588 0.883 1.000 0.875 CB 1.142 9 residues pruned to eliminate duplicates Z: 6 3.036 1.296 0.979 0.567 0.600 0.400 CB 0.827 Z: 6 3.525 1.551 0.049 0.548 0.800 0.600 N 1.156 Z: 8 7.891 2.062 0.260 0.532 0.857 0.429 CB 1.297 9 residues pruned to eliminate duplicates Z: 9 11.259 1.874 0.672 0.595 1.000 0.625 CB 1.160 10 residues pruned to eliminate duplicates Z: 6 5.951 1.678 0.319 0.781 1.000 0.800 CB 0.939 Z: 10 10.752 1.755 0.563 0.847 1.000 0.778 CB 0.969 7 residues pruned to eliminate duplicates Z: 6 4.539 1.256 0.714 0.816 0.800 0.800 N 0.896 Z: 10 6.720 1.905 -0.081 0.678 0.778 0.556 CB 1.396 Z: 8 3.841 1.779 0.008 0.342 0.857 0.429 CB 1.122 7 residues pruned to eliminate duplicates Z: 6 2.651 1.576 0.559 0.349 0.600 0.400 CB 0.947 Z: 6 3.701 1.538 0.330 0.402 0.800 0.400 O 1.121 Z: 9 6.154 1.716 0.299 0.394 0.750 0.500 O 1.456 Z: 6 2.203 1.636 0.010 0.454 0.600 0.400 CB 1.041 Z: 6 3.998 1.733 0.099 0.756 0.800 0.800 N 0.934 Z: 6 5.358 1.349 0.459 0.679 1.000 0.800 CB 1.033 Z: 11 4.387 1.793 0.075 0.300 0.700 0.400 CB 1.286 11 residues pruned to eliminate duplicates Z: 7 6.175 1.871 0.518 0.735 0.833 0.500 CB 0.863 7 residues pruned to eliminate duplicates Z: 6 3.322 1.538 0.263 0.845 0.800 0.800 CB 0.711 Z: 9 6.678 1.846 0.173 0.675 0.875 0.250 CB 1.061 9 residues pruned to eliminate duplicates Z: 7 4.482 1.649 0.470 0.761 0.833 0.833 CB 0.718 Z: 6 3.399 1.478 0.762 0.710 0.800 0.800 CB 0.603 Z: 7 2.648 1.908 0.384 0.161 0.500 0.000 CB 1.239 Z: 6 5.655 1.720 0.254 0.475 0.800 0.400 N 1.503 Z: 6 2.365 1.755 -0.017 0.409 0.600 0.400 CB 1.123 6 residues pruned to eliminate duplicates 6 1.587 1.277 0.981 0.322 0.600 0.400 CB 0.569 ? Z: 8 7.113 1.614 0.890 0.298 0.857 0.286 N 1.289 Z: 9 3.939 1.827 0.225 0.783 0.875 0.625 CB 0.554 9 residues pruned to eliminate duplicates Z: 6 6.115 1.799 0.305 0.711 0.800 0.800 CB 1.202 Z: 9 8.700 2.027 0.556 0.803 0.875 0.875 CB 0.855 9 residues pruned to eliminate duplicates Z: 12 8.704 1.718 0.307 0.809 0.909 0.818 CB 0.982 Z: 6 2.299 1.423 0.181 0.428 0.600 0.600 CB 1.099 Z: 7 5.258 1.384 0.815 0.513 0.833 0.333 CB 1.012 Z: 6 3.685 1.649 0.088 0.757 0.800 0.600 CB 0.913 Z: 8 7.506 1.541 1.005 0.733 0.714 0.429 CB 1.042 8 residues pruned to eliminate duplicates Z: 11 5.602 1.514 0.619 0.337 0.700 0.400 N 1.233 Z: 10 10.086 1.819 0.512 0.745 1.000 0.556 CB 0.982 Z: 6 2.423 1.283 0.501 0.298 0.800 0.400 CB 0.882 Z: 11 2.810 1.574 0.114 0.348 0.600 0.200 N 0.996 11 residues pruned to eliminate duplicates Z: 12 4.439 1.419 0.383 0.295 0.818 0.545 CB 1.048 Z: 10 3.821 1.579 0.159 0.272 0.889 0.667 CB 1.013 Z: 6 5.346 1.928 0.108 0.449 0.800 0.600 CB 1.474 12 residues pruned to eliminate duplicates Z: 6 6.986 1.774 0.099 0.825 1.000 0.800 CB 1.210 6 1.394 1.485 0.277 0.270 0.400 0.200 O 1.068 ? Z: 11 4.173 1.584 0.777 0.075 0.600 0.300 N 1.359 Z: 7 4.893 1.563 0.527 0.392 1.000 0.333 CB 0.938 Z: 6 4.317 1.325 0.844 0.813 0.800 0.800 N 0.753 7 1.365 1.725 0.120 0.212 0.500 0.167 CB 0.810 ? Z: 6 4.463 1.811 0.017 0.705 0.800 0.600 CB 1.124 Z: 7 5.104 1.995 0.104 0.324 0.833 0.667 N 1.378 6 residues pruned to eliminate duplicates Z: 7 2.024 1.290 0.661 0.282 0.500 0.333 CB 0.986 Z: 6 5.786 1.767 0.331 0.398 0.800 0.400 CB 1.531 Z: 13 4.271 1.375 0.299 0.215 0.917 0.500 CB 1.054 Z: 12 6.334 1.862 0.028 0.421 0.727 0.455 CB 1.489 22 residues pruned to eliminate duplicates Z: 10 6.163 1.821 0.092 0.429 0.778 0.444 CB 1.431 7 residues pruned to eliminate duplicates Z: 8 5.557 1.433 0.733 0.374 0.857 0.429 N 1.129 Z: 6 3.196 1.259 0.054 0.660 1.000 0.600 CB 0.929 Z: 15 6.735 1.606 0.633 0.441 0.643 0.429 N 1.135 13 residues pruned to eliminate duplicates Z: 7 5.925 1.564 -0.007 0.748 1.000 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 11 4.563 1.537 0.185 0.304 0.900 0.400 CB 1.095 Z: 8 4.173 1.366 0.598 0.288 0.857 0.429 O 1.070 Z: 9 4.553 1.381 0.607 0.481 0.750 0.625 N 0.985 7 1.871 1.715 0.257 0.119 0.500 0.000 N 1.145 ? Z: 7 9.514 1.949 0.200 0.655 1.000 0.500 O 1.438 Z: 6 12.060 1.766 0.727 0.824 1.000 0.600 N 1.336 Z: 10 3.657 1.595 0.168 0.309 0.778 0.444 CB 1.039 Z: 6 9.283 1.875 0.443 0.809 1.000 0.800 CB 1.172 Z: 10 3.679 1.423 0.563 0.281 0.667 0.444 O 1.059 Z: 9 3.376 1.551 0.206 0.187 0.750 0.625 CB 1.238 Z: 7 3.189 1.402 0.361 0.495 0.667 0.667 N 1.029 Z: 7 3.913 1.537 0.265 0.406 0.833 0.500 N 1.089 6 1.202 1.432 0.188 0.298 0.600 0.600 CB 0.660 ? Z: 7 5.790 1.520 0.728 0.621 0.833 0.500 CB 0.963 Z: 6 3.332 1.440 0.343 0.399 0.800 0.800 O 1.072 Z: 15 4.195 1.500 0.581 0.335 0.643 0.357 CB 0.881 10 1.790 1.389 0.260 0.285 0.556 0.222 CB 0.781 ? Z: 6 3.095 1.386 0.229 0.218 1.000 0.800 CB 1.131 Z: 13 8.522 1.987 0.216 0.396 0.833 0.500 N 1.364 13 residues pruned to eliminate duplicates 6 1.980 1.114 0.839 0.287 0.600 0.400 N 0.916 ? Z: 7 2.852 1.428 0.666 0.124 0.833 0.333 CB 0.941 Z: 7 2.659 1.545 0.463 0.249 0.500 0.333 CB 1.283 6 1.130 1.281 0.104 0.743 0.600 0.400 CB 0.479 ? Z: 6 6.351 1.413 0.697 0.402 1.000 0.600 CB 1.314 Z: 8 2.507 1.201 0.153 0.344 0.857 0.857 N 0.947 Z: 7 2.042 1.348 0.829 0.249 0.500 0.333 O 0.902 Z: 8 2.637 1.199 0.606 0.291 0.857 0.286 N 0.763 Z: 11 9.900 1.746 0.123 0.756 1.000 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 10 3.639 1.636 0.048 0.549 1.000 0.556 CB 0.674 Z: 11 10.157 1.662 0.507 0.683 0.900 0.800 CB 1.205 11 residues pruned to eliminate duplicates Z: 10 3.351 1.230 0.607 0.242 0.778 0.556 O 0.979 Z: 7 2.854 1.217 0.420 0.610 1.000 0.667 CB 0.608 Using tripeptides from previous cycle as seeds 6 1.523 1.363 0.009 0.321 0.800 0.600 CB 0.754 ? Z: 8 4.190 1.314 0.428 0.446 0.857 0.429 O 1.041 Z: 6 5.712 1.587 0.265 0.644 1.000 0.800 CB 1.112 Z: 6 5.068 1.676 0.673 0.343 0.800 0.200 CB 1.198 Z: 7 6.082 1.592 0.665 0.668 0.833 0.500 CB 0.963 Z: 7 4.195 1.554 0.604 0.309 0.833 0.333 CB 1.019 6 1.591 1.177 0.277 0.242 0.800 0.600 N 0.797 ? Z: 7 2.316 1.861 -0.133 0.492 0.833 0.333 CB 0.709 7 residues pruned to eliminate duplicates Z: 8 4.202 1.965 0.381 0.307 0.571 0.429 CB 1.269 18 residues pruned to eliminate duplicates Z: 6 3.703 1.732 0.174 0.234 0.800 0.400 N 1.386 Z: 9 16.600 1.846 0.670 0.876 1.000 0.750 CB 1.384 16 residues pruned to eliminate duplicates Z: 9 16.604 1.887 0.674 0.807 1.000 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 9 8.183 1.929 0.740 0.696 0.875 0.625 CB 0.824 9 residues pruned to eliminate duplicates Z: 9 9.920 1.941 0.657 0.682 0.875 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 7 2.002 1.835 0.779 0.197 0.333 0.333 CB 1.077 7 residues pruned to eliminate duplicates Z: 11 10.068 1.789 0.720 0.489 0.800 0.700 CB 1.308 11 residues pruned to eliminate duplicates Z: 13 3.830 1.524 0.507 0.340 0.667 0.333 CB 0.859 8 residues pruned to eliminate duplicates Z: 10 7.514 1.692 0.375 0.617 0.889 0.444 CB 1.085 11 residues pruned to eliminate duplicates Z: 6 11.310 1.868 0.665 0.837 1.000 0.800 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 7.514 1.580 0.507 0.891 1.000 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 6.021 1.892 0.270 0.577 0.800 0.400 CB 1.300 6 residues pruned to eliminate duplicates Z: 7 4.044 1.794 0.604 0.432 0.500 0.167 CB 1.231 7 residues pruned to eliminate duplicates Z: 10 6.878 1.799 0.240 0.359 0.778 0.444 CB 1.537 10 residues pruned to eliminate duplicates Z: 6 5.067 1.479 0.409 0.373 1.000 0.200 N 1.247 6 residues pruned to eliminate duplicates Z: 9 3.263 1.471 0.329 0.305 0.625 0.250 N 1.172 6 residues pruned to eliminate duplicates Z: 11 5.125 1.419 0.667 0.521 0.700 0.300 N 0.959 Z: 8 6.138 1.479 0.653 0.678 0.857 0.429 N 0.939 9 residues pruned to eliminate duplicates Z: 6 2.934 1.297 0.522 0.602 0.800 0.400 N 0.754 5 residues pruned to eliminate duplicates Z: 7 5.221 1.319 0.662 0.720 0.833 0.333 N 0.956 7 residues pruned to eliminate duplicates Z: 6 5.449 2.038 0.077 0.620 1.000 0.800 CB 0.991 6 residues pruned to eliminate duplicates Z: 8 4.436 1.829 0.238 0.564 0.714 0.429 CB 0.974 8 residues pruned to eliminate duplicates Z: 8 3.792 1.947 0.346 0.557 0.714 0.429 CB 0.724 8 residues pruned to eliminate duplicates Z: 18 8.319 1.808 0.233 0.526 0.882 0.471 CB 1.000 7 residues pruned to eliminate duplicates Z: 8 6.764 1.884 0.313 0.845 1.000 0.571 CB 0.768 8 residues pruned to eliminate duplicates Z: 8 7.687 1.810 0.773 0.746 0.857 0.714 CB 0.848 8 residues pruned to eliminate duplicates Z: 10 3.361 1.537 0.498 0.163 0.667 0.111 CB 1.100 8 residues pruned to eliminate duplicates Z: 6 7.080 1.640 0.495 0.681 1.000 0.800 CB 1.094 Z: 10 4.672 1.565 0.157 0.419 0.778 0.333 CB 1.202 28 residues pruned to eliminate duplicates Z: 12 7.289 1.497 0.382 0.772 0.818 0.727 N 1.021 Z: 6 7.303 1.595 0.576 0.723 0.800 0.600 N 1.328 6 residues pruned to eliminate duplicates Z: 8 7.650 1.475 0.489 0.589 1.000 0.429 CB 1.209 8 residues pruned to eliminate duplicates Z: 13 8.007 1.566 0.469 0.476 0.750 0.333 CB 1.373 12 residues pruned to eliminate duplicates Z: 8 9.051 1.607 0.318 0.786 1.000 0.714 N 1.256 8 residues pruned to eliminate duplicates Z: 12 5.015 1.519 0.217 0.365 0.909 0.364 CB 1.040 11 residues pruned to eliminate duplicates Z: 9 6.405 1.523 0.577 0.696 0.875 0.625 CB 0.901 9 residues pruned to eliminate duplicates Z: 7 2.200 1.705 0.186 0.265 0.667 0.000 CB 0.871 7 residues pruned to eliminate duplicates Z: 13 5.287 1.529 0.767 0.312 0.750 0.167 N 0.928 6 residues pruned to eliminate duplicates Z: 9 10.123 1.853 0.145 0.784 0.875 0.625 CB 1.502 9 residues pruned to eliminate duplicates Z: 15 15.957 2.097 0.405 0.525 0.857 0.429 CB 1.649 20 residues pruned to eliminate duplicates Z: 12 20.571 2.098 0.438 0.722 1.000 0.636 CB 1.682 14 residues pruned to eliminate duplicates Z: 10 15.027 1.870 0.689 0.784 0.889 0.778 N 1.389 10 residues pruned to eliminate duplicates Z: 17 12.869 1.913 0.232 0.502 0.938 0.500 CB 1.452 17 residues pruned to eliminate duplicates Z: 12 10.393 2.029 0.265 0.605 0.818 0.455 CB 1.350 12 residues pruned to eliminate duplicates Z: 8 9.218 2.065 0.317 0.454 1.000 0.571 CB 1.343 8 residues pruned to eliminate duplicates Z: 12 10.250 2.012 0.591 0.343 0.727 0.364 N 1.575 12 residues pruned to eliminate duplicates Z: 18 12.089 1.937 0.444 0.352 0.824 0.588 CB 1.495 19 residues pruned to eliminate duplicates Z: 11 11.504 1.971 0.724 0.543 0.900 0.600 CB 1.140 11 residues pruned to eliminate duplicates Z: 15 10.369 2.122 0.416 0.333 0.786 0.357 CB 1.409 15 residues pruned to eliminate duplicates Z: 11 16.733 2.169 0.523 0.428 1.000 0.400 CB 1.726 11 residues pruned to eliminate duplicates Z: 23 11.029 1.951 0.380 0.319 0.773 0.500 CB 1.380 29 residues pruned to eliminate duplicates Z: 20 7.688 1.933 0.323 0.295 0.684 0.632 CB 1.267 20 residues pruned to eliminate duplicates Z: 18 12.494 2.060 0.372 0.348 0.824 0.588 CB 1.535 18 residues pruned to eliminate duplicates Z: 7 4.382 1.782 0.149 0.319 0.833 0.667 CB 1.279 7 residues pruned to eliminate duplicates Z: 16 11.735 2.136 0.260 0.422 0.733 0.533 CB 1.666 16 residues pruned to eliminate duplicates Z: 19 8.923 1.989 0.241 0.380 0.778 0.500 CB 1.245 19 residues pruned to eliminate duplicates Z: 10 9.562 1.913 0.698 0.578 0.778 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 9 12.637 1.964 0.475 0.748 1.000 0.875 CB 1.236 8 residues pruned to eliminate duplicates Z: 8 12.465 2.055 0.561 0.776 0.857 0.429 CB 1.343 8 residues pruned to eliminate duplicates Z: 8 16.084 2.066 0.446 0.818 1.000 0.714 CB 1.544 8 residues pruned to eliminate duplicates Z: 10 9.850 1.795 0.471 0.708 0.889 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 10 10.324 1.927 0.316 0.698 0.889 0.667 CB 1.275 10 residues pruned to eliminate duplicates Z: 9 9.632 1.780 0.437 0.779 0.750 0.375 N 1.388 17 residues pruned to eliminate duplicates Z: 9 4.011 1.755 -0.086 0.598 0.750 0.625 CB 1.074 11 residues pruned to eliminate duplicates Z: 8 5.733 1.898 0.091 0.542 0.714 0.429 CB 1.405 8 residues pruned to eliminate duplicates Z: 12 5.030 1.614 0.242 0.331 0.818 0.273 CB 1.112 12 residues pruned to eliminate duplicates Z: 9 4.254 1.765 0.038 0.623 0.500 0.375 O 1.462 9 residues pruned to eliminate duplicates Z: 13 10.185 1.697 0.530 0.543 0.833 0.417 O 1.303 12 residues pruned to eliminate duplicates Z: 11 12.231 1.832 0.412 0.747 0.900 0.800 CB 1.333 11 residues pruned to eliminate duplicates Z: 12 13.590 1.767 0.394 0.756 0.909 0.636 O 1.458 13 residues pruned to eliminate duplicates Z: 10 16.380 1.961 0.709 0.774 0.889 0.667 CB 1.439 11 residues pruned to eliminate duplicates Z: 8 11.201 1.698 0.552 0.879 0.857 0.714 CB 1.360 6 residues pruned to eliminate duplicates Z: 9 10.603 1.616 0.571 0.860 1.000 0.875 CB 1.085 9 residues pruned to eliminate duplicates Z: 9 9.829 1.614 0.475 0.863 1.000 0.875 CB 1.071 9 residues pruned to eliminate duplicates Z: 6 8.243 1.941 0.431 0.771 0.800 0.800 CB 1.305 6 residues pruned to eliminate duplicates Z: 8 10.932 1.760 0.319 0.744 1.000 0.857 N 1.431 8 residues pruned to eliminate duplicates Z: 8 7.300 1.620 0.669 0.704 0.714 0.714 O 1.187 8 residues pruned to eliminate duplicates Z: 6 11.506 2.308 0.543 0.469 0.800 0.400 O 1.864 7 residues pruned to eliminate duplicates Z: 7 7.910 2.264 0.072 0.659 0.833 0.333 CB 1.377 7 residues pruned to eliminate duplicates Z: 7 9.735 2.226 0.163 0.520 0.833 0.167 O 1.806 7 residues pruned to eliminate duplicates Z: 8 9.427 2.174 0.351 0.441 0.714 0.429 CB 1.806 8 residues pruned to eliminate duplicates Z: 9 14.406 2.019 0.221 0.669 1.000 0.500 CB 1.767 9 residues pruned to eliminate duplicates Z: 11 8.411 1.883 0.372 0.467 0.800 0.400 CB 1.330 11 residues pruned to eliminate duplicates Z: 9 7.338 2.083 0.382 0.527 0.625 0.375 CB 1.405 9 residues pruned to eliminate duplicates Z: 11 8.151 1.885 0.214 0.563 0.900 0.400 CB 1.177 11 residues pruned to eliminate duplicates Z: 12 9.429 1.947 0.212 0.465 0.818 0.545 CB 1.527 Z: 11 8.560 1.634 0.433 0.430 0.900 0.400 CB 1.381 11 residues pruned to eliminate duplicates Z: 11 15.614 2.012 0.403 0.597 1.000 0.500 CB 1.595 12 residues pruned to eliminate duplicates Z: 7 10.466 2.141 -0.097 0.717 1.000 0.667 CB 1.816 7 residues pruned to eliminate duplicates Z: 11 12.068 1.964 0.161 0.619 0.900 0.500 N 1.661 11 residues pruned to eliminate duplicates Z: 11 12.653 2.016 0.036 0.615 1.000 0.600 N 1.719 11 residues pruned to eliminate duplicates Z: 11 10.919 1.979 0.372 0.484 0.900 0.600 CB 1.436 11 residues pruned to eliminate duplicates Z: 12 14.763 1.965 0.358 0.576 1.000 0.455 N 1.550 12 residues pruned to eliminate duplicates Z: 6 13.420 2.131 0.426 0.831 1.000 0.800 O 1.484 7 residues pruned to eliminate duplicates Z: 9 7.613 1.597 0.433 0.748 0.875 0.500 CB 1.078 8 residues pruned to eliminate duplicates Z: 7 10.615 2.059 0.505 0.717 0.833 0.833 CB 1.380 7 residues pruned to eliminate duplicates Z: 9 12.085 1.935 0.248 0.865 1.000 0.750 CB 1.296 9 residues pruned to eliminate duplicates Z: 6 10.320 2.035 0.495 0.806 1.000 1.000 CB 1.162 6 residues pruned to eliminate duplicates Z: 7 13.050 2.092 0.256 0.837 1.000 0.833 O 1.516 7 residues pruned to eliminate duplicates Z: 6 4.879 1.690 0.548 0.447 0.600 0.400 N 1.468 Z: 9 8.463 1.745 0.477 0.427 0.875 0.500 N 1.431 19 residues pruned to eliminate duplicates Z: 7 12.535 1.844 0.425 0.775 1.000 0.833 O 1.527 8 residues pruned to eliminate duplicates Z: 7 8.305 1.742 0.539 0.618 0.833 0.667 O 1.358 7 residues pruned to eliminate duplicates Z: 9 8.582 1.771 0.656 0.420 0.750 0.375 O 1.499 9 residues pruned to eliminate duplicates Z: 11 13.966 2.040 0.385 0.696 0.900 0.600 CB 1.452 10 residues pruned to eliminate duplicates Z: 10 14.033 1.945 0.829 0.632 0.778 0.333 O 1.494 10 residues pruned to eliminate duplicates Z: 10 14.137 1.942 0.655 0.625 0.889 0.444 CB 1.466 11 residues pruned to eliminate duplicates Z: 8 16.202 2.107 0.632 0.782 0.857 0.571 CB 1.621 8 residues pruned to eliminate duplicates Z: 10 14.217 1.948 0.534 0.767 1.000 0.778 CB 1.252 10 residues pruned to eliminate duplicates Z: 9 14.347 2.125 0.876 0.538 1.000 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 10 9.733 2.061 0.616 0.570 0.778 0.556 CB 1.170 10 residues pruned to eliminate duplicates Z: 7 9.129 1.898 0.557 0.630 0.667 0.333 CB 1.674 7 residues pruned to eliminate duplicates Z: 13 11.206 1.671 0.986 0.711 0.833 0.500 CB 0.966 Z: 7 12.533 1.883 0.687 0.805 1.000 0.500 N 1.234 7 residues pruned to eliminate duplicates Z: 8 6.716 1.860 0.311 0.540 1.000 0.571 CB 1.001 8 residues pruned to eliminate duplicates Z: 9 7.831 1.749 0.549 0.457 0.875 0.375 CB 1.221 9 residues pruned to eliminate duplicates Z: 11 7.786 1.879 0.664 0.430 0.700 0.300 N 1.209 11 residues pruned to eliminate duplicates Z: 9 8.515 1.917 0.569 0.699 0.750 0.500 CB 1.113 9 residues pruned to eliminate duplicates Z: 12 6.255 1.883 0.352 0.495 0.727 0.364 CB 1.023 12 residues pruned to eliminate duplicates Z: 12 7.117 1.909 0.562 0.545 0.727 0.364 CB 0.947 13 residues pruned to eliminate duplicates Z: 12 8.467 1.810 0.251 0.735 0.909 0.455 CB 1.005 12 residues pruned to eliminate duplicates Z: 7 2.611 1.824 0.585 0.345 0.667 0.333 CB 0.654 Z: 9 6.737 1.867 0.157 0.810 1.000 0.750 CB 0.842 28 residues pruned to eliminate duplicates Z: 11 13.847 1.706 0.450 0.896 1.000 0.800 CB 1.268 11 residues pruned to eliminate duplicates Z: 9 12.271 1.849 0.433 0.880 1.000 0.875 CB 1.186 10 residues pruned to eliminate duplicates Z: 8 7.138 1.647 0.311 0.849 1.000 0.857 CB 0.926 8 residues pruned to eliminate duplicates Z: 10 9.322 1.837 0.538 0.410 0.778 0.222 O 1.554 10 residues pruned to eliminate duplicates Z: 9 5.882 1.757 0.591 0.257 0.750 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 8 4.192 1.825 0.165 0.535 0.714 0.429 N 1.007 Z: 11 14.008 1.830 0.755 0.856 1.000 0.800 CB 1.017 19 residues pruned to eliminate duplicates Z: 9 13.435 1.879 0.284 0.793 1.000 0.625 CB 1.522 9 residues pruned to eliminate duplicates Z: 7 8.509 1.708 0.466 0.728 0.833 0.333 N 1.356 7 residues pruned to eliminate duplicates Z: 9 15.387 2.029 0.721 0.824 1.000 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 8 10.184 1.873 0.588 0.782 0.857 0.286 CB 1.178 9 residues pruned to eliminate duplicates Z: 11 14.278 1.893 0.597 0.833 0.900 0.600 CB 1.245 11 residues pruned to eliminate duplicates Z: 10 10.356 1.785 0.530 0.601 0.778 0.444 CB 1.477 10 residues pruned to eliminate duplicates Z: 7 2.772 1.365 0.406 0.196 0.833 0.333 CB 1.016 257 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 6 D: 6 E: 6 F: 6 G: 7 H: 7 I: 6 J: 9 K: 10 L: 9 M: 8 N: 8 O: 14 P: 21 Q: 11 R: 8 S: 9 T: 11 U: 9 V: 8 W: 10 X: 12 Y: 10 Z: 10 Z: 7 Z: 11 CC for partial structure against native data = 15.09 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.423, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.575, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2531 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 610 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.658 1.783 0.027 0.661 0.889 0.556 CB 1.351 B: 6 2.703 1.618 0.017 0.736 0.800 0.800 CB 0.743 C: 9 6.576 1.594 0.496 0.659 1.000 0.625 CB 0.841 D: 10 11.588 1.841 0.523 0.879 1.000 0.778 CB 0.999 E: 7 4.833 1.761 0.169 0.410 0.833 0.500 CB 1.264 F: 10 4.423 1.705 0.161 0.321 0.778 0.667 CB 1.167 8 residues pruned to eliminate duplicates G: 6 2.778 2.048 -0.152 0.442 0.600 0.600 CB 1.266 6 residues pruned to eliminate duplicates H: 6 2.292 1.745 0.429 0.320 0.600 0.600 CB 0.836 I: 9 11.156 1.970 0.326 0.587 0.875 0.750 CB 1.588 J: 11 16.714 2.125 0.349 0.756 0.900 0.700 CB 1.631 K: 8 2.218 1.660 0.273 0.370 0.571 0.429 CB 0.798 L: 6 2.906 1.857 -0.086 0.492 0.600 0.400 N 1.287 M: 9 7.518 1.749 0.805 0.509 0.750 0.375 CB 1.113 N: 12 14.376 1.978 0.608 0.751 0.909 0.727 CB 1.199 11 residues pruned to eliminate duplicates O: 6 4.208 1.955 0.688 0.401 0.600 0.600 CB 1.054 P: 7 2.172 1.600 0.218 0.245 0.667 0.333 CB 0.917 Q: 7 6.744 1.939 0.080 0.608 0.833 0.500 CB 1.425 R: 8 6.799 1.863 0.324 0.196 1.000 0.571 N 1.496 S: 6 2.581 1.445 0.604 0.399 0.600 0.400 N 0.924 T: 11 11.846 2.040 0.213 0.831 1.000 0.900 CB 1.137 U: 6 9.829 1.977 0.107 0.881 1.000 1.000 CB 1.455 V: 6 4.044 1.767 0.238 0.275 0.800 0.400 N 1.334 5 residues pruned to eliminate duplicates W: 9 10.312 1.561 0.859 0.875 0.875 0.750 O 1.044 X: 7 5.249 1.815 -0.071 0.648 1.000 0.667 CB 1.106 7 residues pruned to eliminate duplicates Y: 6 8.275 1.792 0.248 0.750 1.000 0.800 CB 1.324 Z: 7 2.876 1.777 0.812 0.083 0.667 0.167 CB 0.937 Z: 8 3.753 1.660 0.562 0.677 0.857 0.429 CB 0.542 7 1.977 1.591 0.675 0.273 0.500 0.500 N 0.784 ? Z: 7 3.943 1.681 0.301 0.466 0.667 0.333 CB 1.143 Z: 6 5.186 1.665 0.643 0.414 0.800 0.400 CB 1.159 Z: 7 2.417 1.436 0.283 0.243 0.667 0.500 CB 1.081 Z: 10 3.086 1.632 0.097 0.233 0.667 0.333 CB 1.176 Z: 11 3.336 1.659 0.288 0.349 0.700 0.400 CB 0.831 Z: 7 6.895 1.247 1.201 0.758 1.000 0.833 CB 0.816 Z: 7 4.253 1.588 0.487 0.249 0.833 0.667 N 1.177 Z: 9 3.753 1.502 0.293 0.303 0.750 0.375 N 1.135 Z: 6 4.316 1.859 0.394 0.211 0.800 0.200 CB 1.309 Z: 8 2.574 1.602 0.693 0.071 0.571 0.429 O 1.099 Z: 8 9.902 1.686 0.569 0.846 0.857 0.857 CB 1.226 7 residues pruned to eliminate duplicates Z: 7 3.631 1.575 0.002 0.390 0.833 0.667 O 1.267 Z: 7 2.572 1.625 0.546 0.243 0.667 0.500 CB 0.844 Z: 6 3.464 1.507 0.439 0.357 0.800 0.400 O 1.043 6 1.251 1.525 0.264 0.576 0.600 0.600 CB 0.449 ? Z: 9 15.117 1.991 0.391 0.855 0.875 0.750 CB 1.628 Z: 8 7.896 1.936 0.091 0.861 1.000 0.857 CB 1.039 Z: 9 12.627 1.880 0.395 0.889 1.000 0.875 CB 1.226 9 residues pruned to eliminate duplicates Z: 9 4.031 1.608 0.391 0.343 0.750 0.250 N 1.008 Z: 6 2.759 1.764 0.018 0.550 0.600 0.400 CB 1.091 Z: 10 9.699 1.625 0.472 0.880 1.000 1.000 CB 0.980 Z: 6 4.759 1.476 0.196 0.832 1.000 0.400 CB 0.905 Z: 7 6.818 2.001 0.309 0.675 0.667 0.333 N 1.356 7 residues pruned to eliminate duplicates Z: 9 4.193 1.490 0.401 0.458 0.875 0.750 CB 0.848 Z: 9 9.644 1.832 0.361 0.891 1.000 1.000 CB 0.984 9 residues pruned to eliminate duplicates Z: 6 3.806 1.016 0.885 0.706 1.000 0.800 C 0.737 Z: 7 16.546 2.014 0.941 0.787 1.000 0.833 CB 1.343 9 residues pruned to eliminate duplicates Z: 12 17.021 1.960 0.598 0.611 0.909 0.455 CB 1.622 10 residues pruned to eliminate duplicates Z: 8 11.172 1.967 0.468 0.748 0.857 0.857 O 1.368 8 residues pruned to eliminate duplicates Z: 10 4.343 1.629 0.205 0.556 0.889 0.556 CB 0.786 Z: 6 2.221 1.274 0.591 0.320 0.600 0.600 CB 0.995 Z: 9 2.281 1.355 0.684 0.206 0.500 0.375 N 1.001 Z: 6 2.830 1.400 0.277 0.344 1.000 0.600 CB 0.839 Z: 10 10.156 1.930 0.350 0.776 0.889 0.444 CB 1.145 10 residues pruned to eliminate duplicates Z: 8 4.532 1.650 0.160 0.379 0.857 0.571 N 1.187 Z: 7 6.035 1.772 0.178 0.767 0.833 0.667 CB 1.118 Z: 11 7.349 1.470 0.476 0.659 0.900 0.600 O 1.027 Z: 6 4.139 1.643 0.722 0.327 0.800 0.600 CB 0.989 Z: 8 10.595 1.867 0.404 0.868 1.000 0.857 CB 1.117 8 residues pruned to eliminate duplicates Z: 6 2.341 1.425 0.170 0.398 0.800 0.600 N 0.874 Z: 6 3.371 1.281 1.014 0.447 0.600 0.400 CB 1.029 Z: 7 6.002 1.643 -0.134 0.891 1.000 1.000 O 1.238 Z: 10 2.810 1.623 0.129 0.324 0.778 0.333 CB 0.797 Z: 6 3.039 1.545 0.582 0.490 0.600 0.600 CB 0.937 Z: 8 6.932 1.686 0.493 0.446 0.857 0.143 N 1.283 Z: 6 5.773 1.707 0.394 0.617 0.800 0.600 CB 1.215 Z: 12 14.333 1.930 0.616 0.674 0.909 0.727 CB 1.298 12 residues pruned to eliminate duplicates Z: 8 4.670 1.722 0.284 0.478 0.714 0.714 CB 1.142 Z: 7 4.374 1.464 0.327 0.377 1.000 0.333 CB 1.049 Z: 6 12.610 1.965 0.424 0.814 1.000 1.000 CB 1.534 6 residues pruned to eliminate duplicates Z: 6 5.616 1.574 0.800 0.416 0.800 0.400 CB 1.209 Z: 8 2.988 1.422 0.373 0.272 0.714 0.429 CB 1.049 Z: 6 5.514 1.662 0.511 0.711 0.800 0.800 CB 1.014 Z: 7 2.224 1.106 0.743 0.477 0.667 0.333 C 0.723 Z: 6 6.824 1.316 0.834 0.695 1.000 0.600 N 1.057 Z: 14 3.431 1.446 0.222 0.298 0.692 0.462 CB 0.974 Z: 7 5.677 1.646 0.072 0.790 0.833 0.667 O 1.221 Z: 6 5.386 1.432 0.397 0.623 1.000 0.800 O 1.073 Z: 6 4.359 1.188 1.131 0.554 0.800 0.600 CA 0.913 Z: 6 7.869 1.790 0.531 0.609 1.000 0.800 CB 1.158 Z: 8 2.810 1.394 0.097 0.420 0.714 0.571 CB 1.056 6 1.416 1.296 0.458 0.563 1.000 0.600 CB 0.315 ? Z: 8 4.997 1.706 0.297 0.509 0.714 0.429 CB 1.185 16 residues pruned to eliminate duplicates Z: 8 7.748 1.624 0.414 0.779 1.000 0.714 CB 0.996 8 residues pruned to eliminate duplicates Z: 6 3.358 1.865 0.282 0.311 0.600 0.400 CB 1.291 Z: 9 4.973 1.513 0.107 0.570 1.000 0.375 O 0.981 Z: 6 3.226 1.352 0.859 0.463 0.600 0.400 CB 0.993 Z: 8 2.766 1.674 0.427 0.427 0.714 0.571 CB 0.661 Z: 13 7.721 1.719 0.535 0.487 0.833 0.417 CB 1.027 9 residues pruned to eliminate duplicates Z: 10 13.411 1.880 0.398 0.807 1.000 0.778 CB 1.301 10 residues pruned to eliminate duplicates Z: 9 4.370 1.534 0.260 0.451 0.750 0.250 CB 1.122 Z: 8 9.239 1.587 0.487 0.696 1.000 0.857 CB 1.237 Z: 10 9.749 1.645 0.524 0.730 0.778 0.667 CB 1.355 10 residues pruned to eliminate duplicates Z: 11 7.102 1.431 0.822 0.706 0.800 0.600 CB 0.893 Z: 6 2.175 1.282 1.163 0.789 0.800 0.600 N 0.340 Z: 7 3.464 1.395 0.386 0.361 0.667 0.333 N 1.274 Z: 7 2.714 1.716 0.080 0.373 0.667 0.333 CB 1.026 Z: 7 3.959 1.559 0.430 0.279 0.833 0.667 CB 1.116 Z: 10 3.570 1.555 0.095 0.499 0.667 0.667 CB 1.050 Z: 8 6.058 1.909 0.147 0.653 0.857 0.714 CB 1.058 8 residues pruned to eliminate duplicates Z: 7 7.991 1.804 0.275 0.578 0.833 0.667 CB 1.577 Z: 6 6.615 1.810 0.520 0.813 0.800 0.600 CB 1.023 Z: 8 2.627 1.553 0.450 0.078 0.714 0.000 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 3.417 1.638 0.107 0.414 0.875 0.375 CB 0.833 Z: 8 2.977 1.660 0.027 0.460 0.571 0.286 CB 1.203 Z: 11 4.668 1.704 0.135 0.351 0.900 0.700 CB 0.996 11 residues pruned to eliminate duplicates Z: 7 14.673 1.662 1.166 0.875 1.000 0.833 CB 1.210 Z: 8 5.783 1.577 0.077 0.760 0.857 0.714 CB 1.193 15 residues pruned to eliminate duplicates Z: 12 7.819 1.570 0.645 0.727 0.909 0.545 CB 0.818 6 1.439 1.185 0.341 0.480 0.600 0.600 CB 0.688 ? Z: 7 5.844 1.960 0.420 0.541 0.833 0.500 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 2.151 1.864 0.557 0.233 0.333 0.333 CB 1.238 Z: 8 2.836 1.422 0.445 0.307 0.714 0.429 CB 0.905 6 1.652 1.234 0.136 0.299 0.800 0.400 O 0.824 ? Z: 6 2.184 1.649 0.063 0.498 0.600 0.400 CB 0.930 Z: 6 2.240 1.279 0.676 0.317 0.600 0.400 O 0.953 5 residues pruned to eliminate duplicates Z: 7 4.921 1.848 0.155 0.343 0.833 0.333 CB 1.339 5 residues pruned to eliminate duplicates Z: 6 2.052 1.666 0.395 0.444 0.800 0.600 CB 0.523 Z: 6 3.553 1.294 0.567 0.408 0.800 0.600 O 1.079 Z: 8 6.646 1.990 -0.039 0.433 0.857 0.429 CB 1.643 Z: 9 3.049 1.416 0.475 0.160 0.625 0.250 CB 1.250 Z: 16 5.603 1.640 0.446 0.349 0.733 0.400 CB 0.980 11 residues pruned to eliminate duplicates Z: 12 4.861 1.478 0.488 0.323 0.636 0.545 N 1.273 Z: 6 2.409 1.536 0.336 0.441 0.600 0.400 CB 0.930 Z: 7 3.165 1.867 0.666 0.496 0.500 0.333 CB 0.834 6 1.527 1.163 0.182 0.461 0.800 0.400 CB 0.646 ? Z: 11 4.494 1.543 0.464 0.206 0.800 0.600 CB 1.114 Z: 10 10.391 2.074 0.223 0.749 1.000 0.889 CB 1.093 10 residues pruned to eliminate duplicates Z: 6 4.319 1.478 0.252 0.397 1.000 0.800 CB 1.164 Z: 11 2.829 1.497 0.471 0.205 0.700 0.300 CB 0.824 Z: 13 4.307 1.758 0.125 0.163 0.833 0.333 CB 1.137 7 residues pruned to eliminate duplicates 6 1.981 1.572 -0.056 0.400 0.800 0.600 CB 0.830 ? Z: 6 5.042 1.649 -0.057 0.742 1.000 0.800 CB 1.168 Z: 12 5.795 1.741 0.370 0.264 0.818 0.364 CB 1.172 Z: 7 3.653 1.418 1.045 0.295 0.667 0.500 N 0.970 Z: 7 6.941 1.693 0.508 0.427 1.000 0.500 N 1.198 7 residues pruned to eliminate duplicates Z: 8 4.910 1.486 0.873 0.351 0.714 0.429 CB 1.097 Z: 6 3.256 1.294 0.753 0.395 0.800 0.600 C 0.896 6 1.499 1.445 0.259 0.100 0.600 0.200 CB 1.024 ? Z: 10 5.046 1.731 0.207 0.637 0.778 0.667 CB 0.910 10 residues pruned to eliminate duplicates 7 1.204 1.544 0.318 0.083 0.500 0.167 N 0.828 ? 6 1.834 0.939 0.438 0.667 0.800 0.800 N 0.651 ? Z: 9 3.163 1.243 0.532 0.284 0.750 0.375 CB 0.999 Z: 7 6.533 1.371 0.764 0.693 0.833 0.667 N 1.109 Z: 6 4.573 1.463 0.794 0.644 0.800 0.600 N 0.851 Z: 6 3.939 1.392 0.344 0.569 1.000 0.800 N 0.881 Z: 6 2.362 1.544 0.260 0.276 0.600 0.400 O 1.166 Z: 9 2.715 1.561 0.494 0.428 0.625 0.375 CB 0.710 Z: 16 9.103 1.577 0.413 0.444 0.933 0.400 CB 1.197 23 residues pruned to eliminate duplicates 6 1.568 1.403 0.603 0.137 0.600 0.200 CB 0.817 ? Z: 6 2.281 1.254 1.114 0.290 0.600 0.400 N 0.812 Using tripeptides from previous cycle as seeds 7 1.278 1.451 0.602 0.136 0.333 0.000 N 1.058 ? Z: 7 2.880 1.402 0.696 0.389 0.833 0.333 CB 0.667 6 residues pruned to eliminate duplicates Z: 7 4.922 1.355 0.609 0.414 1.000 0.333 N 1.008 7 residues pruned to eliminate duplicates Z: 7 12.035 1.869 0.335 0.774 1.000 0.667 N 1.546 12 residues pruned to eliminate duplicates Z: 6 8.447 1.855 0.636 0.532 0.800 0.400 O 1.507 8 residues pruned to eliminate duplicates Z: 6 8.323 1.857 0.476 0.808 0.800 0.800 N 1.297 6 residues pruned to eliminate duplicates Z: 6 6.882 1.796 0.391 0.682 1.000 0.800 CB 1.042 7 residues pruned to eliminate duplicates Z: 7 3.013 1.411 0.649 0.385 0.500 0.500 N 1.195 7 residues pruned to eliminate duplicates Z: 7 4.725 1.754 0.407 0.241 1.000 0.500 CB 1.055 7 residues pruned to eliminate duplicates Z: 6 3.240 1.206 1.065 0.575 0.600 0.200 O 0.902 Z: 6 3.920 1.743 0.299 0.424 0.800 0.200 CB 1.048 Z: 6 10.966 1.830 0.518 0.826 1.000 0.800 O 1.331 Z: 7 4.040 1.768 0.188 0.609 0.667 0.333 CB 1.062 7 residues pruned to eliminate duplicates Z: 7 6.252 1.829 0.117 0.629 0.833 0.500 CB 1.329 12 residues pruned to eliminate duplicates Z: 7 4.757 1.758 0.120 0.665 0.833 0.500 CB 1.016 7 residues pruned to eliminate duplicates Z: 17 7.118 1.512 0.454 0.422 0.750 0.125 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 6.096 1.701 0.245 0.484 1.000 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 6 4.279 1.886 0.175 0.217 0.800 0.400 N 1.505 10 residues pruned to eliminate duplicates Z: 7 12.515 1.757 0.710 0.865 0.833 0.833 CB 1.494 7 residues pruned to eliminate duplicates Z: 9 14.453 1.770 0.501 0.817 1.000 0.750 CB 1.460 9 residues pruned to eliminate duplicates Z: 9 18.600 1.914 0.692 0.846 1.000 0.750 CB 1.508 9 residues pruned to eliminate duplicates Z: 8 16.412 1.858 0.818 0.839 1.000 1.000 CB 1.372 8 residues pruned to eliminate duplicates Z: 10 12.470 1.811 0.648 0.795 0.778 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 9 8.518 1.912 0.356 0.391 0.750 0.375 N 1.739 9 residues pruned to eliminate duplicates Z: 8 2.976 1.496 0.328 0.198 0.714 0.143 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 8.626 1.845 0.415 0.658 0.875 0.750 CB 1.152 Z: 9 7.210 1.855 0.545 0.532 0.750 0.500 CB 1.149 9 residues pruned to eliminate duplicates Z: 6 7.026 1.859 0.530 0.584 0.800 0.600 CB 1.273 6 residues pruned to eliminate duplicates Z: 9 3.921 1.726 0.173 0.501 0.625 0.250 CB 1.095 9 residues pruned to eliminate duplicates Z: 9 5.432 1.657 0.433 0.482 0.750 0.250 CB 1.098 9 residues pruned to eliminate duplicates Z: 6 3.845 1.759 0.511 0.665 0.800 0.800 CB 0.694 6 residues pruned to eliminate duplicates Z: 9 4.182 1.566 0.383 0.279 0.750 0.500 CB 1.168 7 residues pruned to eliminate duplicates Z: 8 4.434 1.548 0.491 0.447 0.714 0.429 N 1.073 Z: 9 7.971 1.592 0.745 0.579 0.875 0.625 N 1.075 8 residues pruned to eliminate duplicates Z: 7 8.379 1.603 0.668 0.762 1.000 0.667 N 1.014 7 residues pruned to eliminate duplicates Z: 10 6.623 1.598 0.486 0.487 0.889 0.222 N 1.060 8 residues pruned to eliminate duplicates Z: 7 9.846 1.717 0.331 0.727 1.000 0.667 N 1.433 11 residues pruned to eliminate duplicates Z: 6 7.719 1.688 0.336 0.720 1.000 0.800 O 1.254 Z: 6 9.275 1.453 1.073 0.814 1.000 1.000 O 1.048 5 residues pruned to eliminate duplicates Z: 9 10.346 1.641 0.317 0.786 1.000 0.750 CB 1.315 7 residues pruned to eliminate duplicates Z: 7 6.901 1.468 0.805 0.775 0.833 0.833 N 1.000 Z: 11 9.289 1.637 0.428 0.604 1.000 0.600 CB 1.139 18 residues pruned to eliminate duplicates Z: 14 9.470 1.661 0.235 0.574 0.923 0.692 CB 1.291 18 residues pruned to eliminate duplicates Z: 13 9.537 1.611 0.505 0.650 0.833 0.583 CB 1.184 13 residues pruned to eliminate duplicates Z: 8 3.647 1.719 -0.040 0.471 0.857 0.571 CB 1.004 8 residues pruned to eliminate duplicates Z: 9 3.328 1.753 0.201 0.257 0.875 0.500 CB 0.844 9 residues pruned to eliminate duplicates Z: 8 5.506 1.849 0.331 0.475 0.857 0.429 CB 1.012 8 residues pruned to eliminate duplicates Z: 10 5.679 1.812 0.340 0.413 0.778 0.333 CB 1.098 10 residues pruned to eliminate duplicates Z: 7 2.970 1.691 0.379 0.357 0.833 0.167 CB 0.728 7 residues pruned to eliminate duplicates Z: 10 2.271 1.625 0.382 0.181 0.444 0.111 CB 1.114 10 residues pruned to eliminate duplicates Z: 6 5.566 1.960 0.127 0.434 0.800 0.400 CB 1.509 6 residues pruned to eliminate duplicates Z: 13 8.072 1.794 0.220 0.422 0.917 0.333 CB 1.260 13 residues pruned to eliminate duplicates Z: 13 12.176 2.111 0.281 0.600 0.833 0.500 CB 1.418 13 residues pruned to eliminate duplicates Z: 14 11.015 2.048 0.527 0.522 0.615 0.308 CB 1.552 14 residues pruned to eliminate duplicates Z: 15 13.266 2.049 0.461 0.585 0.786 0.357 CB 1.390 15 residues pruned to eliminate duplicates Z: 15 9.878 1.908 0.527 0.450 0.714 0.286 CB 1.336 15 residues pruned to eliminate duplicates Z: 13 14.556 1.940 0.635 0.535 0.833 0.250 CB 1.536 13 residues pruned to eliminate duplicates Z: 17 11.320 2.007 0.548 0.405 0.750 0.250 CB 1.341 14 residues pruned to eliminate duplicates Z: 12 14.922 1.868 0.458 0.765 0.909 0.636 CB 1.436 12 residues pruned to eliminate duplicates Z: 12 8.478 2.077 0.299 0.387 0.727 0.364 CB 1.470 12 residues pruned to eliminate duplicates Z: 12 11.207 2.200 0.489 0.323 0.727 0.636 CB 1.724 12 residues pruned to eliminate duplicates Z: 25 10.955 1.951 0.373 0.375 0.833 0.458 CB 1.145 25 residues pruned to eliminate duplicates Z: 20 12.449 2.119 0.351 0.442 0.789 0.526 CB 1.342 20 residues pruned to eliminate duplicates Z: 14 8.108 2.109 0.054 0.386 0.769 0.538 CB 1.485 14 residues pruned to eliminate duplicates Z: 16 10.890 2.012 0.446 0.287 0.800 0.600 CB 1.536 16 residues pruned to eliminate duplicates Z: 7 3.532 1.910 0.012 0.310 0.833 0.667 CB 1.105 Z: 14 10.447 1.539 0.243 0.770 0.923 0.538 CB 1.292 6 residues pruned to eliminate duplicates Z: 6 2.039 1.782 -0.221 0.517 0.600 0.600 N 1.076 6 residues pruned to eliminate duplicates Z: 8 10.553 1.973 0.229 0.667 0.857 0.571 CB 1.644 8 residues pruned to eliminate duplicates Z: 10 8.391 1.948 0.158 0.551 0.778 0.333 CB 1.517 10 residues pruned to eliminate duplicates Z: 10 8.072 1.824 0.399 0.598 0.778 0.667 CB 1.235 10 residues pruned to eliminate duplicates Z: 11 9.112 1.807 0.506 0.487 0.800 0.700 CB 1.341 11 residues pruned to eliminate duplicates Z: 10 5.490 1.694 0.840 0.283 0.667 0.444 CB 1.125 10 residues pruned to eliminate duplicates Z: 8 6.802 1.802 0.473 0.365 0.857 0.429 CB 1.307 Z: 9 11.758 1.602 0.604 0.871 1.000 0.875 CB 1.180 22 residues pruned to eliminate duplicates Z: 9 10.743 1.623 0.415 0.854 1.000 0.875 CB 1.222 9 residues pruned to eliminate duplicates Z: 10 8.898 1.732 0.582 0.675 0.778 0.778 CB 1.185 10 residues pruned to eliminate duplicates Z: 7 12.922 1.835 0.425 0.883 1.000 1.000 CB 1.458 7 residues pruned to eliminate duplicates Z: 9 10.697 1.683 0.305 0.752 1.000 0.750 CB 1.376 9 residues pruned to eliminate duplicates Z: 9 8.466 2.067 0.373 0.328 0.750 0.250 CB 1.699 9 residues pruned to eliminate duplicates Z: 7 6.099 2.049 0.423 0.372 0.667 0.167 O 1.469 7 residues pruned to eliminate duplicates Z: 10 10.278 1.834 0.384 0.812 0.889 0.889 CB 1.157 17 residues pruned to eliminate duplicates Z: 9 10.372 2.020 0.086 0.667 0.875 0.375 N 1.637 10 residues pruned to eliminate duplicates Z: 10 12.109 1.842 0.240 0.831 1.000 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 12.945 1.926 0.438 0.798 0.889 0.556 CB 1.350 10 residues pruned to eliminate duplicates Z: 7 4.324 1.613 0.432 0.614 0.833 0.500 N 0.823 6 residues pruned to eliminate duplicates Z: 8 7.754 2.005 0.029 0.544 0.857 0.714 O 1.588 Z: 8 8.966 1.964 0.077 0.667 0.857 0.571 O 1.602 14 residues pruned to eliminate duplicates Z: 8 14.108 2.098 0.192 0.646 1.000 0.571 CB 1.861 8 residues pruned to eliminate duplicates Z: 7 9.231 1.742 0.161 0.798 1.000 0.667 CA 1.435 7 residues pruned to eliminate duplicates Z: 12 7.542 1.986 -0.039 0.479 0.909 0.182 CB 1.339 12 residues pruned to eliminate duplicates Z: 14 7.730 1.824 0.162 0.425 0.846 0.308 CB 1.292 14 residues pruned to eliminate duplicates Z: 12 7.653 1.922 0.033 0.538 0.818 0.545 CB 1.369 12 residues pruned to eliminate duplicates Z: 6 3.387 1.324 0.489 0.434 1.000 0.000 O 0.823 4 residues pruned to eliminate duplicates Z: 6 3.829 1.357 0.378 0.664 0.800 0.600 CB 0.983 6 residues pruned to eliminate duplicates Z: 7 14.883 2.180 0.197 0.840 1.000 0.667 O 1.739 6 residues pruned to eliminate duplicates Z: 10 7.665 1.798 0.091 0.816 0.889 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 9 10.338 1.956 0.193 0.638 0.875 0.875 N 1.572 9 residues pruned to eliminate duplicates Z: 8 14.945 2.080 0.303 0.866 1.000 1.000 CB 1.526 9 residues pruned to eliminate duplicates Z: 10 11.888 1.860 0.324 0.884 1.000 0.889 CB 1.163 10 residues pruned to eliminate duplicates Z: 8 10.669 1.834 0.278 0.593 1.000 0.714 O 1.574 8 residues pruned to eliminate duplicates Z: 7 9.622 1.795 0.709 0.620 0.833 0.667 O 1.372 9 residues pruned to eliminate duplicates Z: 7 14.104 1.964 0.474 0.673 1.000 0.833 CB 1.696 7 residues pruned to eliminate duplicates Z: 7 10.496 1.930 0.161 0.623 1.000 0.667 N 1.702 Z: 7 5.836 1.638 0.167 0.530 1.000 0.333 O 1.210 Z: 9 8.734 1.760 0.525 0.511 0.875 0.500 CB 1.301 22 residues pruned to eliminate duplicates Z: 8 16.074 2.087 0.703 0.714 0.857 0.714 CB 1.642 7 residues pruned to eliminate duplicates Z: 8 10.072 1.841 0.774 0.782 1.000 0.429 CB 0.909 8 residues pruned to eliminate duplicates Z: 9 20.253 2.147 0.807 0.690 1.000 0.375 CB 1.551 9 residues pruned to eliminate duplicates Z: 10 17.421 2.058 0.671 0.717 0.889 0.444 O 1.561 10 residues pruned to eliminate duplicates Z: 10 12.402 2.151 0.604 0.604 0.778 0.667 CB 1.396 10 residues pruned to eliminate duplicates Z: 9 20.368 2.176 0.572 0.789 1.000 0.750 CB 1.633 9 residues pruned to eliminate duplicates Z: 10 12.737 2.109 0.577 0.621 0.778 0.778 CB 1.464 10 residues pruned to eliminate duplicates Z: 10 14.375 2.110 0.422 0.672 0.889 0.667 CB 1.533 10 residues pruned to eliminate duplicates Z: 8 6.388 1.924 0.454 0.590 0.714 0.429 N 1.109 8 residues pruned to eliminate duplicates Z: 10 5.448 1.682 0.697 0.324 0.778 0.333 N 0.993 9 residues pruned to eliminate duplicates Z: 11 8.877 1.732 0.626 0.814 1.000 0.500 CB 0.758 18 residues pruned to eliminate duplicates Z: 7 6.705 1.815 0.802 0.858 0.833 0.833 CB 0.740 7 residues pruned to eliminate duplicates Z: 10 7.385 1.823 0.731 0.631 0.667 0.556 CB 1.035 10 residues pruned to eliminate duplicates Z: 12 7.436 1.933 0.277 0.568 0.818 0.455 CB 1.040 12 residues pruned to eliminate duplicates Z: 8 2.707 1.758 0.190 0.209 0.714 0.143 CB 0.966 Z: 13 7.875 1.704 0.489 0.704 0.917 0.417 CB 0.812 22 residues pruned to eliminate duplicates Z: 13 6.482 1.764 0.288 0.551 0.917 0.333 CB 0.855 13 residues pruned to eliminate duplicates Z: 7 6.976 1.904 0.548 0.696 0.833 0.667 N 0.970 7 residues pruned to eliminate duplicates Z: 8 6.382 1.929 0.380 0.406 0.714 0.571 CB 1.401 8 residues pruned to eliminate duplicates Z: 13 7.112 1.655 0.415 0.430 0.833 0.500 CB 1.132 13 residues pruned to eliminate duplicates Z: 10 6.786 1.864 0.064 0.614 0.889 0.667 CB 1.152 Z: 10 12.152 1.768 0.305 0.883 1.000 0.778 CB 1.270 19 residues pruned to eliminate duplicates Z: 7 6.982 1.840 0.301 0.718 0.833 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 11 5.528 1.728 0.442 0.385 0.600 0.300 O 1.322 11 residues pruned to eliminate duplicates Z: 9 4.568 1.680 0.240 0.382 0.750 0.375 N 1.172 Z: 9 11.208 1.878 0.297 0.777 0.875 0.625 CB 1.455 9 residues pruned to eliminate duplicates Z: 9 11.590 1.913 0.147 0.788 1.000 0.625 CB 1.450 9 residues pruned to eliminate duplicates Z: 12 11.941 1.698 0.443 0.799 1.000 0.636 CB 1.131 10 residues pruned to eliminate duplicates Z: 10 13.662 1.855 0.607 0.886 1.000 0.889 CB 1.102 11 residues pruned to eliminate duplicates Z: 10 8.695 1.744 0.561 0.885 0.889 0.778 CB 0.864 10 residues pruned to eliminate duplicates Z: 9 4.174 1.751 0.548 0.296 0.625 0.250 CB 1.094 9 residues pruned to eliminate duplicates Z: 7 10.051 1.835 0.598 0.660 1.000 0.333 CB 1.207 7 residues pruned to eliminate duplicates Z: 9 11.327 1.893 0.504 0.733 1.000 0.625 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 6.851 1.721 0.480 0.649 0.833 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 9 9.170 1.722 0.771 0.548 0.875 0.125 CB 1.158 8 residues pruned to eliminate duplicates Z: 8 8.484 1.889 0.318 0.599 0.857 0.429 O 1.368 9 residues pruned to eliminate duplicates Z: 6 9.059 1.880 0.616 0.758 0.800 0.000 CB 1.324 6 residues pruned to eliminate duplicates Z: 10 8.379 1.777 0.405 0.591 0.889 0.556 CB 1.153 8 residues pruned to eliminate duplicates Z: 11 11.004 1.596 0.563 0.693 1.000 0.600 CB 1.169 13 residues pruned to eliminate duplicates 255 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 7 F: 6 G: 6 H: 6 I: 11 J: 9 K: 9 L: 9 M: 8 N: 7 O: 14 P: 17 Q: 14 R: 8 S: 11 T: 9 U: 8 V: 7 W: 10 X: 12 Y: 11 Z: 10 Z: 10 Z: 11 CC for partial structure against native data = 14.13 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.417, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.543, Connect. = 0.640 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2525 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 625 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.700 2.050 -0.124 0.653 0.800 0.600 CB 1.539 B: 8 5.694 1.983 -0.023 0.622 0.857 0.571 CB 1.154 C: 9 7.587 1.524 0.231 0.829 1.000 0.875 CB 1.076 D: 7 14.269 1.816 0.542 0.877 1.000 0.833 CB 1.510 E: 8 12.138 1.704 0.724 0.877 1.000 0.714 CB 1.134 8 residues pruned to eliminate duplicates F: 7 10.911 1.904 0.319 0.726 1.000 0.833 CB 1.446 G: 8 5.968 1.635 0.201 0.840 0.714 0.714 O 1.200 8 residues pruned to eliminate duplicates H: 6 3.374 1.792 0.337 0.347 0.800 0.400 CB 0.929 I: 7 2.080 1.631 0.220 0.240 0.667 0.500 CB 0.865 J: 6 3.534 1.806 0.035 0.460 0.800 0.400 O 1.101 K: 7 5.955 1.871 0.320 0.780 0.833 0.500 CB 0.923 L: 8 7.496 1.802 0.171 0.809 1.000 0.571 CB 1.026 M: 11 10.163 1.794 0.424 0.824 1.000 0.800 CB 0.951 N: 9 10.968 1.808 0.566 0.728 0.750 0.625 CB 1.487 7 residues pruned to eliminate duplicates O: 7 4.225 1.663 0.796 0.331 0.667 0.333 CB 1.042 P: 7 7.957 1.937 0.401 0.698 0.667 0.500 O 1.498 6 residues pruned to eliminate duplicates Q: 11 9.261 1.834 0.821 0.811 0.800 0.600 CB 0.836 R: 6 9.491 1.919 0.424 0.828 0.800 0.800 N 1.462 S: 12 18.747 2.027 0.572 0.774 0.909 0.909 N 1.531 T: 8 2.750 1.723 0.221 0.354 0.714 0.429 CB 0.811 U: 6 5.838 1.633 0.228 0.798 1.000 0.800 CB 1.003 V: 7 15.867 1.927 0.741 0.780 1.000 0.833 N 1.508 W: 9 6.594 1.684 0.513 0.673 0.750 0.625 CB 1.040 X: 7 9.428 1.511 0.681 0.822 1.000 0.667 O 1.147 Y: 7 7.589 1.727 0.750 0.526 0.667 0.333 O 1.498 Z: 6 2.624 1.854 -0.101 0.435 0.800 0.800 CB 0.941 4 residues pruned to eliminate duplicates 6 1.212 1.524 0.044 0.291 0.600 0.400 CB 0.718 ? Z: 8 4.752 1.460 0.552 0.380 0.714 0.429 O 1.262 Z: 7 4.247 1.776 0.417 0.479 0.833 0.333 CB 0.845 Z: 7 6.962 1.925 0.411 0.743 0.833 0.667 CB 1.010 6 residues pruned to eliminate duplicates Z: 9 12.621 1.834 0.465 0.813 1.000 1.000 O 1.265 6 residues pruned to eliminate duplicates Z: 9 10.770 1.922 0.262 0.866 0.875 0.625 CB 1.314 Z: 9 7.712 1.789 0.418 0.505 1.000 0.750 CB 1.069 Z: 9 9.975 1.762 0.365 0.796 1.000 0.875 CB 1.132 Z: 6 2.685 1.628 0.221 0.399 0.600 0.400 CB 1.119 7 residues pruned to eliminate duplicates Z: 8 12.752 2.129 0.227 0.882 1.000 1.000 O 1.334 8 residues pruned to eliminate duplicates Z: 8 6.504 1.565 0.333 0.718 1.000 0.571 CB 0.968 Z: 9 11.362 2.010 0.084 0.802 1.000 0.750 CB 1.416 9 residues pruned to eliminate duplicates Z: 7 11.058 1.829 0.413 0.806 1.000 0.833 CB 1.338 Z: 6 5.508 1.762 0.550 0.296 0.800 0.400 CB 1.417 5 residues pruned to eliminate duplicates Z: 8 4.266 1.635 0.209 0.698 0.714 0.429 CB 0.954 8 residues pruned to eliminate duplicates 6 1.194 1.309 0.133 0.297 0.600 0.400 N 0.752 ? Z: 10 7.819 1.942 0.159 0.830 0.889 0.778 O 0.979 10 residues pruned to eliminate duplicates Z: 11 13.051 1.947 0.447 0.710 0.800 0.800 N 1.514 20 residues pruned to eliminate duplicates Z: 7 8.488 1.880 0.283 0.859 0.833 0.833 CB 1.268 6 residues pruned to eliminate duplicates Z: 8 3.511 1.673 -0.208 0.605 0.857 0.571 O 1.057 Z: 7 5.295 1.663 0.447 0.298 0.833 0.333 N 1.351 Z: 6 2.081 1.418 0.275 0.240 0.800 0.400 CB 0.869 Z: 8 2.814 1.230 0.330 0.451 0.857 0.571 O 0.798 Z: 11 7.179 1.581 0.284 0.802 0.800 0.500 CB 1.074 Z: 7 4.023 1.792 0.689 0.249 0.500 0.500 O 1.449 Z: 9 7.419 1.408 0.503 0.729 1.000 0.750 N 1.009 Z: 10 13.799 1.620 0.968 0.792 1.000 0.889 CB 1.117 8 residues pruned to eliminate duplicates Z: 9 10.684 2.041 0.392 0.746 0.750 0.500 CB 1.423 9 residues pruned to eliminate duplicates Z: 10 21.958 1.954 0.703 0.836 1.000 0.778 CB 1.646 9 residues pruned to eliminate duplicates Z: 10 7.882 1.612 0.706 0.468 0.778 0.444 N 1.268 Z: 6 3.242 1.568 0.059 0.323 0.800 0.600 CB 1.325 Z: 8 2.486 1.540 0.478 0.309 0.714 0.143 CB 0.715 8 residues pruned to eliminate duplicates Z: 6 4.906 1.466 0.602 0.805 0.800 0.600 CB 0.895 Z: 8 7.947 1.965 0.158 0.659 0.857 0.429 CB 1.328 8 residues pruned to eliminate duplicates Z: 6 5.254 1.484 0.787 0.770 0.800 0.600 O 0.872 6 residues pruned to eliminate duplicates Z: 8 5.693 1.950 0.687 0.534 0.571 0.286 CB 1.107 8 residues pruned to eliminate duplicates Z: 8 3.220 1.597 0.301 0.289 0.571 0.286 CB 1.299 8 residues pruned to eliminate duplicates Z: 7 3.485 1.611 0.184 0.454 0.667 0.667 O 1.172 5 residues pruned to eliminate duplicates 6 1.964 1.513 0.248 0.298 0.800 0.400 CB 0.729 ? Z: 6 3.630 1.496 0.259 0.746 0.800 0.800 N 0.865 Z: 7 3.398 1.621 0.553 0.360 0.500 0.500 O 1.282 Z: 9 6.350 1.859 0.360 0.451 0.750 0.375 CB 1.244 Z: 9 2.536 1.639 0.232 0.343 0.500 0.375 CB 1.053 Z: 6 3.443 1.609 0.058 0.413 0.800 0.600 N 1.238 Z: 7 9.585 1.441 1.037 0.826 1.000 0.833 N 1.005 Z: 6 4.869 1.949 -0.062 0.767 1.000 1.000 CB 0.939 Z: 6 7.071 1.948 0.345 0.781 0.800 0.800 CB 1.178 5 residues pruned to eliminate duplicates Z: 6 2.752 1.501 0.111 0.414 0.800 0.600 CB 1.009 Z: 7 7.814 1.790 0.424 0.686 0.833 0.667 O 1.267 Z: 8 8.139 1.785 0.386 0.861 1.000 0.714 CB 0.914 Z: 8 4.842 1.719 0.164 0.840 0.714 0.714 CB 0.956 8 residues pruned to eliminate duplicates Z: 9 2.716 1.397 0.206 0.228 0.875 0.250 O 0.894 9 residues pruned to eliminate duplicates Z: 7 4.758 1.584 0.239 0.433 0.833 0.500 CB 1.273 Z: 13 13.860 1.997 0.479 0.633 0.833 0.583 CB 1.434 13 residues pruned to eliminate duplicates Z: 7 4.938 1.768 0.192 0.533 0.667 0.333 O 1.388 6 residues pruned to eliminate duplicates Z: 10 7.395 1.771 0.381 0.826 0.889 0.778 CB 0.855 17 residues pruned to eliminate duplicates Z: 7 3.474 1.494 0.394 0.448 0.667 0.333 CB 1.077 Z: 6 3.477 1.710 0.356 0.490 0.600 0.600 CB 1.128 Z: 7 4.008 1.671 0.017 0.749 0.833 0.667 CB 0.925 6 residues pruned to eliminate duplicates Z: 7 5.022 1.787 0.487 0.462 0.667 0.333 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 7.357 1.915 0.194 0.373 1.000 0.667 N 1.505 6 residues pruned to eliminate duplicates Z: 6 4.592 1.891 0.287 0.732 0.600 0.400 CB 1.142 6 residues pruned to eliminate duplicates Z: 8 3.378 1.634 0.243 0.321 0.714 0.571 N 1.072 Z: 9 4.351 1.758 0.421 0.706 0.875 0.625 CB 0.583 Z: 10 9.917 1.967 0.151 0.612 0.889 0.667 CB 1.477 7 residues pruned to eliminate duplicates Z: 7 3.583 1.820 -0.007 0.251 1.000 0.500 N 1.078 Z: 8 6.737 1.695 0.405 0.666 0.857 0.571 CB 1.070 Z: 9 3.888 1.476 0.696 0.293 0.750 0.625 N 0.923 Z: 17 6.258 1.646 0.423 0.257 0.750 0.562 CB 1.176 7 residues pruned to eliminate duplicates 6 1.794 1.668 0.062 0.446 0.400 0.400 O 1.197 ? Z: 7 2.014 1.509 0.149 0.198 0.833 0.500 CB 0.815 Z: 7 2.593 1.521 0.429 0.211 0.667 0.500 O 1.027 6 1.992 1.245 0.415 0.471 0.800 0.600 N 0.652 ? Z: 8 7.153 1.461 0.547 0.738 0.857 0.571 O 1.128 Z: 6 5.169 1.828 0.905 0.242 0.800 0.800 CB 1.119 Z: 6 2.138 1.684 0.602 0.380 0.800 0.400 CB 0.504 Z: 7 3.090 1.456 0.423 0.307 0.667 0.333 O 1.131 Z: 8 2.492 1.269 0.578 0.323 0.571 0.429 O 0.999 Z: 6 3.845 1.334 0.447 0.507 0.800 0.800 O 1.105 Z: 7 3.830 1.297 0.202 0.563 1.000 0.667 N 0.944 Z: 6 4.846 1.750 0.463 0.269 0.800 0.600 CB 1.375 Z: 13 2.874 1.375 0.464 0.261 0.667 0.500 CB 0.812 Z: 10 12.987 1.856 0.404 0.866 1.000 0.778 CB 1.216 8 residues pruned to eliminate duplicates Z: 11 5.043 1.348 0.574 0.385 0.800 0.400 CB 1.062 Z: 9 4.669 1.373 0.593 0.375 0.750 0.375 CB 1.150 Z: 10 13.424 1.846 0.743 0.827 0.889 0.444 CB 1.179 10 residues pruned to eliminate duplicates Z: 6 8.186 2.018 0.123 0.788 1.000 0.800 CB 1.255 6 residues pruned to eliminate duplicates Z: 6 4.349 1.653 0.536 0.481 0.800 0.600 CB 0.976 6 residues pruned to eliminate duplicates 7 1.760 1.081 0.655 0.292 0.667 0.333 CB 0.760 ? Z: 6 3.186 1.625 0.221 0.815 0.800 0.800 CB 0.683 Z: 10 13.306 1.861 0.398 0.695 1.000 0.556 N 1.426 8 residues pruned to eliminate duplicates Z: 6 5.952 1.588 0.465 0.727 0.800 0.400 O 1.166 6 1.415 1.703 -0.138 0.263 0.600 0.200 CB 0.942 ? Z: 11 3.362 1.367 0.447 0.377 0.700 0.300 N 0.875 Z: 10 5.111 1.728 0.027 0.402 1.000 0.444 CB 1.065 Z: 12 3.875 1.695 0.539 0.343 0.545 0.364 CB 0.975 Z: 7 5.060 1.844 0.325 0.323 0.833 0.500 CB 1.233 Z: 8 2.913 1.762 0.332 0.205 0.714 0.286 CB 0.932 6 1.174 1.447 0.021 0.306 0.600 0.400 CB 0.735 ? Z: 7 11.166 1.979 0.418 0.744 0.833 0.500 N 1.567 6 residues pruned to eliminate duplicates Z: 7 2.240 1.373 0.511 0.396 0.667 0.333 CB 0.738 6 residues pruned to eliminate duplicates Z: 6 4.636 1.929 0.505 0.303 0.600 0.600 CB 1.482 6 residues pruned to eliminate duplicates Z: 12 2.628 1.260 0.743 0.185 0.545 0.455 N 0.965 6 1.579 1.084 0.390 0.478 0.600 0.400 N 0.799 ? Z: 9 7.576 1.900 0.618 0.470 0.750 0.500 N 1.198 9 residues pruned to eliminate duplicates Z: 7 2.358 1.385 -0.075 0.246 1.000 0.667 CB 1.007 Z: 9 4.549 1.571 0.916 0.420 0.625 0.500 CB 0.929 Z: 7 2.268 1.534 0.410 0.249 0.667 0.500 CB 0.857 Z: 7 2.188 1.250 0.269 0.337 0.667 0.667 CB 1.009 Z: 6 3.590 1.342 0.442 0.824 0.800 0.600 CB 0.783 6 residues pruned to eliminate duplicates Z: 12 6.234 1.347 1.147 0.320 0.727 0.636 CB 1.090 Z: 14 8.731 1.598 0.641 0.674 0.846 0.692 CB 0.929 Z: 10 6.366 1.694 0.345 0.300 0.889 0.444 CB 1.310 Z: 12 5.736 1.534 0.546 0.363 0.727 0.273 N 1.162 15 residues pruned to eliminate duplicates Z: 7 2.590 1.612 0.305 0.117 0.667 0.333 N 1.221 Z: 9 6.113 1.465 0.322 0.675 0.875 0.625 N 1.085 Z: 10 5.829 1.901 0.014 0.739 0.889 0.667 CB 0.916 10 residues pruned to eliminate duplicates Z: 8 5.235 1.646 0.295 0.431 0.857 0.429 O 1.164 6 residues pruned to eliminate duplicates Z: 8 4.032 1.747 0.120 0.563 0.714 0.714 CB 1.025 8 residues pruned to eliminate duplicates Z: 6 2.181 1.484 0.428 0.293 0.600 0.600 CB 0.967 Z: 6 4.209 1.262 0.671 0.651 1.000 0.600 N 0.775 6 1.144 1.038 0.207 0.455 0.800 0.600 N 0.534 ? Z: 8 2.800 1.491 0.268 0.298 0.571 0.429 CB 1.228 Z: 8 5.903 1.516 0.834 0.451 0.857 0.429 CB 0.984 Z: 6 3.587 1.694 0.148 0.366 0.800 0.400 CB 1.191 6 1.787 1.438 -0.250 0.399 0.800 0.400 O 1.030 ? Z: 10 3.132 1.721 0.030 0.170 0.667 0.444 CB 1.319 10 residues pruned to eliminate duplicates Z: 10 5.265 1.027 0.900 0.819 0.889 0.556 N 0.767 Z: 7 2.358 1.331 0.254 0.403 0.667 0.333 N 0.959 Z: 11 2.856 1.420 0.038 0.244 0.800 0.400 N 1.030 8 1.844 1.302 0.285 0.282 0.857 0.571 CB 0.621 ? 7 1.484 1.387 0.170 0.242 0.667 0.333 CB 0.755 ? 6 1.954 1.533 -0.069 0.490 0.800 0.400 CB 0.773 ? Z: 6 2.251 1.505 0.132 0.278 0.800 0.400 CB 0.949 Z: 12 5.523 1.431 0.606 0.414 0.636 0.364 N 1.246 7 residues pruned to eliminate duplicates Z: 7 2.555 1.329 0.065 0.339 0.833 0.500 N 1.055 Z: 7 5.161 1.750 0.183 0.388 0.833 0.500 N 1.376 Z: 7 3.098 1.472 0.268 0.328 0.667 0.500 O 1.228 Z: 10 11.279 1.829 0.274 0.842 1.000 0.889 CB 1.202 10 residues pruned to eliminate duplicates Z: 7 2.496 0.930 0.595 0.754 1.000 0.500 O 0.548 Using tripeptides from previous cycle as seeds Z: 6 2.935 1.869 0.126 0.154 0.800 0.400 CB 1.193 Z: 6 6.660 1.577 0.568 0.838 0.800 0.800 O 1.125 Z: 6 9.347 1.637 0.502 0.751 1.000 0.400 CB 1.359 6 residues pruned to eliminate duplicates Z: 7 7.417 1.518 0.664 0.692 1.000 0.333 CB 1.006 7 residues pruned to eliminate duplicates Z: 9 2.657 1.337 0.397 0.148 0.875 0.125 CB 0.887 9 residues pruned to eliminate duplicates 7 1.460 1.650 0.331 0.370 0.333 0.167 CB 0.935 ? Z: 9 4.420 1.562 0.376 0.576 0.625 0.375 CB 1.081 9 residues pruned to eliminate duplicates Z: 8 5.256 1.587 0.352 0.545 0.714 0.286 N 1.239 6 residues pruned to eliminate duplicates Z: 7 4.437 1.595 0.754 0.608 0.667 0.333 CB 0.877 7 residues pruned to eliminate duplicates Z: 11 5.453 1.515 0.667 0.371 0.800 0.300 CB 0.980 10 residues pruned to eliminate duplicates Z: 6 2.128 1.497 0.269 0.208 0.600 0.400 N 1.180 6 residues pruned to eliminate duplicates Z: 7 5.144 1.615 0.107 0.545 0.833 0.333 N 1.349 7 residues pruned to eliminate duplicates Z: 7 4.593 1.676 0.228 0.435 0.667 0.500 N 1.461 7 residues pruned to eliminate duplicates Z: 11 4.823 1.533 0.587 0.213 0.700 0.400 CB 1.256 10 residues pruned to eliminate duplicates Z: 6 8.982 1.907 0.725 0.681 0.800 0.400 N 1.292 Z: 8 9.483 1.922 0.621 0.593 0.857 0.571 CB 1.228 8 residues pruned to eliminate duplicates Z: 8 8.493 1.915 0.243 0.671 0.857 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 6 2.604 1.434 0.620 0.594 0.400 0.000 N 1.145 Z: 7 5.932 1.633 0.653 0.499 0.833 0.833 CB 1.077 Z: 6 6.549 1.861 0.210 0.673 1.000 0.800 CB 1.109 Z: 6 6.349 1.776 0.482 0.606 0.800 0.800 O 1.219 6 residues pruned to eliminate duplicates Z: 9 6.250 1.793 0.230 0.597 0.750 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 8 5.676 1.804 0.382 0.468 0.714 0.143 CB 1.244 8 residues pruned to eliminate duplicates Z: 7 4.049 1.798 0.204 0.653 0.500 0.333 CB 1.324 5 residues pruned to eliminate duplicates Z: 7 4.422 1.497 0.012 0.648 0.833 0.333 O 1.245 Z: 6 3.818 1.815 -0.039 0.474 0.800 0.200 O 1.255 6 residues pruned to eliminate duplicates Z: 6 5.510 1.747 0.531 0.383 0.800 0.400 O 1.304 6 residues pruned to eliminate duplicates Z: 6 3.323 1.551 0.407 0.443 1.000 0.800 N 0.722 5 residues pruned to eliminate duplicates Z: 6 3.057 1.301 0.187 0.663 0.800 0.800 O 0.952 6 residues pruned to eliminate duplicates Z: 8 4.291 1.338 0.323 0.430 1.000 0.571 N 0.985 7 residues pruned to eliminate duplicates Z: 7 14.927 2.093 0.376 0.771 1.000 0.333 CB 1.665 Z: 9 15.356 1.915 0.737 0.731 0.875 0.500 CB 1.515 7 residues pruned to eliminate duplicates Z: 8 18.914 1.917 1.032 0.815 0.857 0.571 CB 1.628 9 residues pruned to eliminate duplicates Z: 8 17.895 1.851 0.951 0.762 1.000 0.714 CB 1.484 8 residues pruned to eliminate duplicates Z: 13 12.224 1.771 0.565 0.529 0.917 0.500 CB 1.349 13 residues pruned to eliminate duplicates Z: 9 5.670 1.874 0.505 0.463 0.500 0.250 CA 1.476 9 residues pruned to eliminate duplicates Z: 11 5.198 1.669 0.373 0.522 0.700 0.400 CB 1.003 11 residues pruned to eliminate duplicates Z: 7 7.843 1.920 0.691 0.415 0.667 0.167 CB 1.617 Z: 9 6.182 1.715 0.537 0.578 0.750 0.500 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 4.185 1.628 0.361 0.366 0.750 0.375 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 3.536 1.649 0.549 0.297 0.625 0.375 CB 0.983 9 residues pruned to eliminate duplicates Z: 7 4.538 1.877 0.352 0.475 0.667 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 10 3.762 1.753 0.131 0.454 0.667 0.444 CB 0.994 8 residues pruned to eliminate duplicates Z: 6 6.738 1.680 0.424 0.622 1.000 0.400 N 1.123 12 residues pruned to eliminate duplicates Z: 6 6.341 1.524 0.564 0.736 0.800 0.600 O 1.203 6 residues pruned to eliminate duplicates Z: 7 10.617 1.800 0.673 0.692 1.000 0.500 N 1.208 7 residues pruned to eliminate duplicates Z: 10 5.333 1.612 0.478 0.440 0.889 0.444 CB 0.893 10 residues pruned to eliminate duplicates Z: 6 9.632 1.798 0.804 0.607 0.800 0.400 CB 1.498 6 residues pruned to eliminate duplicates Z: 13 8.322 1.571 0.477 0.754 0.750 0.500 CB 1.100 7 residues pruned to eliminate duplicates Z: 15 11.436 1.613 0.583 0.648 0.857 0.571 CB 1.217 13 residues pruned to eliminate duplicates Z: 15 11.105 1.607 0.541 0.583 0.857 0.429 N 1.291 15 residues pruned to eliminate duplicates Z: 12 8.290 1.586 0.611 0.434 0.909 0.455 O 1.152 12 residues pruned to eliminate duplicates Z: 9 4.976 1.763 -0.070 0.443 0.875 0.625 CB 1.300 9 residues pruned to eliminate duplicates Z: 6 5.328 1.855 0.167 0.490 1.000 0.200 CB 1.111 6 residues pruned to eliminate duplicates Z: 13 10.432 1.676 0.487 0.575 0.917 0.417 CB 1.227 14 residues pruned to eliminate duplicates Z: 12 8.060 1.648 0.244 0.562 0.909 0.545 N 1.228 12 residues pruned to eliminate duplicates Z: 8 3.408 1.623 0.227 0.269 1.000 0.429 CB 0.841 Z: 6 5.792 1.561 0.231 0.826 1.000 1.000 O 1.016 8 residues pruned to eliminate duplicates Z: 12 13.094 1.993 0.582 0.526 0.909 0.636 N 1.343 11 residues pruned to eliminate duplicates Z: 6 5.464 1.923 0.043 0.707 0.800 0.800 O 1.261 6 residues pruned to eliminate duplicates Z: 13 10.279 2.153 0.425 0.491 0.667 0.333 CB 1.463 13 residues pruned to eliminate duplicates Z: 19 10.663 1.988 0.443 0.342 0.722 0.222 CB 1.442 19 residues pruned to eliminate duplicates Z: 11 7.106 2.029 0.446 0.466 0.500 0.200 CB 1.585 11 residues pruned to eliminate duplicates Z: 10 11.836 1.976 0.810 0.472 0.778 0.222 N 1.458 10 residues pruned to eliminate duplicates Z: 11 9.938 2.029 0.563 0.347 0.800 0.400 CB 1.464 11 residues pruned to eliminate duplicates Z: 10 7.797 2.095 0.513 0.314 0.778 0.222 CB 1.294 10 residues pruned to eliminate duplicates Z: 13 10.035 1.931 0.507 0.304 0.833 0.250 CB 1.485 13 residues pruned to eliminate duplicates Z: 18 8.642 1.958 0.325 0.275 0.765 0.353 CB 1.363 18 residues pruned to eliminate duplicates Z: 14 10.632 2.000 0.699 0.305 0.846 0.308 CB 1.274 14 residues pruned to eliminate duplicates Z: 13 13.282 2.068 0.445 0.485 0.917 0.417 CB 1.421 13 residues pruned to eliminate duplicates Z: 12 14.016 2.159 0.767 0.340 0.818 0.455 CB 1.612 12 residues pruned to eliminate duplicates Z: 9 9.050 2.154 0.264 0.383 0.875 0.375 CB 1.522 9 residues pruned to eliminate duplicates Z: 8 6.810 1.858 0.322 0.508 0.714 0.429 N 1.456 Z: 8 8.264 1.787 0.368 0.463 0.857 0.429 N 1.548 16 residues pruned to eliminate duplicates Z: 7 6.879 1.642 -0.006 0.763 1.000 0.500 CA 1.362 7 residues pruned to eliminate duplicates Z: 7 4.909 1.785 0.069 0.691 0.667 0.333 N 1.323 7 residues pruned to eliminate duplicates Z: 12 11.665 1.766 0.395 0.662 0.818 0.727 O 1.502 15 residues pruned to eliminate duplicates Z: 13 11.642 1.745 0.341 0.740 0.917 0.667 CB 1.264 10 residues pruned to eliminate duplicates Z: 12 8.301 1.752 0.308 0.738 0.818 0.727 CB 1.078 12 residues pruned to eliminate duplicates Z: 12 10.884 1.756 0.252 0.703 0.909 0.636 CB 1.365 12 residues pruned to eliminate duplicates Z: 8 4.525 1.648 0.235 0.475 0.714 0.429 CB 1.207 8 residues pruned to eliminate duplicates Z: 6 4.521 1.641 0.238 0.676 0.800 0.800 CB 1.058 6 residues pruned to eliminate duplicates Z: 9 5.929 1.626 0.645 0.415 0.875 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 9 8.625 1.673 0.409 0.638 1.000 0.625 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 13.625 1.862 0.473 0.915 1.000 0.857 CB 1.327 8 residues pruned to eliminate duplicates Z: 10 7.989 1.685 0.302 0.701 0.778 0.778 CB 1.300 10 residues pruned to eliminate duplicates Z: 10 7.379 1.717 0.312 0.631 0.778 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 9 11.826 1.782 0.371 0.788 1.000 0.875 CB 1.328 9 residues pruned to eliminate duplicates Z: 10 9.628 1.645 0.417 0.703 0.889 0.778 N 1.287 10 residues pruned to eliminate duplicates Z: 8 14.549 1.875 0.575 0.896 1.000 0.857 CB 1.333 8 residues pruned to eliminate duplicates Z: 6 7.472 1.980 0.544 0.299 0.800 0.400 O 1.710 6 residues pruned to eliminate duplicates Z: 8 8.853 1.971 0.199 0.702 0.857 0.714 N 1.374 8 residues pruned to eliminate duplicates Z: 10 10.555 1.969 0.358 0.588 0.778 0.333 CB 1.555 10 residues pruned to eliminate duplicates Z: 8 8.325 2.037 0.218 0.497 0.857 0.429 N 1.484 8 residues pruned to eliminate duplicates Z: 14 6.721 1.806 0.019 0.505 0.769 0.462 CB 1.310 14 residues pruned to eliminate duplicates Z: 12 10.731 1.826 0.238 0.607 0.909 0.636 CB 1.422 10 residues pruned to eliminate duplicates Z: 10 16.661 1.950 0.329 0.915 1.000 0.889 CB 1.514 10 residues pruned to eliminate duplicates Z: 10 14.098 2.038 0.335 0.689 0.889 0.778 CB 1.634 10 residues pruned to eliminate duplicates Z: 6 2.423 1.539 0.129 0.296 0.800 0.600 N 0.979 6 residues pruned to eliminate duplicates Z: 9 8.059 2.046 0.053 0.538 0.875 0.250 CB 1.456 Z: 11 5.394 1.874 0.004 0.423 0.700 0.100 CB 1.403 9 residues pruned to eliminate duplicates Z: 9 9.580 2.063 -0.014 0.587 0.875 0.500 N 1.753 11 residues pruned to eliminate duplicates Z: 8 7.760 1.818 0.184 0.646 0.857 0.571 N 1.387 5 residues pruned to eliminate duplicates Z: 7 12.229 1.932 0.247 0.836 1.000 0.833 CB 1.551 9 residues pruned to eliminate duplicates Z: 9 9.598 2.145 0.108 0.603 0.750 0.250 N 1.725 9 residues pruned to eliminate duplicates Z: 8 6.208 1.953 -0.048 0.679 0.714 0.571 N 1.498 8 residues pruned to eliminate duplicates Z: 8 12.685 2.092 0.283 0.811 1.000 0.714 CB 1.362 Z: 10 8.236 1.759 0.183 0.852 1.000 1.000 CB 0.976 8 residues pruned to eliminate duplicates Z: 7 14.893 2.144 0.323 0.883 1.000 1.000 CB 1.550 8 residues pruned to eliminate duplicates Z: 15 6.191 1.658 0.329 0.358 0.786 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 8 13.898 2.126 0.383 0.855 1.000 0.857 CB 1.318 10 residues pruned to eliminate duplicates Z: 8 15.175 2.035 0.455 0.839 1.000 0.714 CB 1.446 7 residues pruned to eliminate duplicates Z: 8 13.366 1.911 0.638 0.787 0.857 0.857 CB 1.463 7 residues pruned to eliminate duplicates Z: 8 12.988 1.785 0.493 0.841 1.000 0.714 CB 1.373 8 residues pruned to eliminate duplicates Z: 8 11.481 1.826 0.673 0.603 0.857 0.571 CB 1.503 8 residues pruned to eliminate duplicates Z: 6 6.319 1.855 0.096 0.776 1.000 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 10 5.805 1.757 0.151 0.303 0.778 0.444 O 1.532 10 residues pruned to eliminate duplicates Z: 7 7.686 1.964 0.729 0.625 0.667 0.333 CB 1.233 7 residues pruned to eliminate duplicates Z: 9 7.938 2.033 0.434 0.389 0.750 0.375 CB 1.445 9 residues pruned to eliminate duplicates Z: 10 17.887 2.139 0.734 0.593 0.889 0.556 CB 1.655 10 residues pruned to eliminate duplicates Z: 10 9.356 2.000 0.365 0.422 0.889 0.333 CB 1.395 10 residues pruned to eliminate duplicates Z: 11 13.264 2.034 0.859 0.603 0.800 0.700 CB 1.257 11 residues pruned to eliminate duplicates Z: 10 14.856 2.107 0.679 0.642 0.889 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 12 11.580 1.988 0.675 0.598 0.727 0.455 CB 1.314 12 residues pruned to eliminate duplicates Z: 10 6.148 1.849 0.671 0.259 0.667 0.222 CB 1.309 10 residues pruned to eliminate duplicates Z: 8 7.298 1.815 0.425 0.650 0.714 0.429 N 1.299 8 residues pruned to eliminate duplicates Z: 7 3.367 1.732 0.285 0.448 0.667 0.333 N 0.978 6 residues pruned to eliminate duplicates Z: 6 7.210 1.617 0.297 0.879 1.000 0.400 CB 1.115 Z: 10 9.483 1.830 0.585 0.838 0.889 0.667 CB 0.917 15 residues pruned to eliminate duplicates Z: 12 7.709 1.761 0.564 0.712 0.727 0.364 CB 0.958 12 residues pruned to eliminate duplicates Z: 11 8.432 1.800 0.809 0.785 0.900 0.400 CB 0.708 11 residues pruned to eliminate duplicates Z: 10 8.992 1.932 0.472 0.642 0.889 0.444 CB 1.039 10 residues pruned to eliminate duplicates Z: 13 7.691 1.807 0.614 0.514 0.750 0.333 CB 1.001 13 residues pruned to eliminate duplicates Z: 15 6.403 1.726 0.636 0.618 0.643 0.429 CB 0.843 10 residues pruned to eliminate duplicates Z: 11 10.857 1.788 0.297 0.924 1.000 0.800 CB 1.040 9 residues pruned to eliminate duplicates Z: 10 7.808 1.787 0.377 0.833 1.000 0.889 CB 0.793 10 residues pruned to eliminate duplicates Z: 14 10.581 1.606 0.431 0.755 0.846 0.462 CB 1.203 Z: 11 12.818 1.752 0.295 0.863 1.000 0.800 CB 1.311 10 residues pruned to eliminate duplicates Z: 11 13.941 1.772 0.513 0.857 0.900 0.800 CB 1.347 13 residues pruned to eliminate duplicates Z: 7 9.239 1.721 0.524 0.877 0.833 0.500 O 1.253 7 residues pruned to eliminate duplicates Z: 20 7.226 1.650 0.291 0.353 0.737 0.158 CB 1.239 20 residues pruned to eliminate duplicates Z: 14 9.067 1.627 0.477 0.439 0.846 0.231 N 1.317 14 residues pruned to eliminate duplicates Z: 7 3.690 1.885 0.342 0.401 0.500 0.500 CB 1.321 15 residues pruned to eliminate duplicates Z: 9 10.427 1.912 0.141 0.793 1.000 0.625 CB 1.307 9 residues pruned to eliminate duplicates Z: 9 12.752 1.839 0.425 0.781 1.000 0.625 CB 1.343 9 residues pruned to eliminate duplicates Z: 9 16.511 1.987 0.530 0.717 1.000 0.625 CB 1.578 20 residues pruned to eliminate duplicates Z: 9 13.767 1.949 0.748 0.808 1.000 0.500 CB 1.092 8 residues pruned to eliminate duplicates Z: 7 4.456 1.758 1.120 0.654 0.667 0.500 CB 0.634 7 residues pruned to eliminate duplicates Z: 12 8.557 1.683 0.285 0.855 0.909 0.727 CB 0.969 10 residues pruned to eliminate duplicates Z: 9 4.022 1.811 0.561 0.538 0.625 0.250 CB 0.776 10 residues pruned to eliminate duplicates Z: 11 10.064 1.750 0.094 0.836 1.000 0.900 CB 1.244 11 residues pruned to eliminate duplicates Z: 14 5.244 1.658 0.454 0.273 0.692 0.462 CB 1.128 6 residues pruned to eliminate duplicates Z: 9 12.398 1.982 0.129 0.826 1.000 0.875 CB 1.477 9 residues pruned to eliminate duplicates Z: 9 11.113 1.985 0.434 0.554 1.000 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 11 7.747 1.910 0.321 0.426 0.800 0.400 CB 1.310 11 residues pruned to eliminate duplicates Z: 9 8.020 1.786 0.054 0.639 0.875 0.375 CB 1.511 9 residues pruned to eliminate duplicates Z: 17 8.097 1.737 0.341 0.484 0.812 0.500 CB 1.087 18 residues pruned to eliminate duplicates Z: 11 12.028 1.821 0.218 0.839 1.000 0.800 CB 1.281 17 residues pruned to eliminate duplicates Z: 9 6.916 1.637 0.144 0.730 1.000 0.625 CB 1.062 Z: 8 5.511 1.639 0.024 0.723 1.000 0.857 CB 1.016 8 residues pruned to eliminate duplicates Z: 9 3.704 1.463 0.275 0.407 0.875 0.375 CB 0.885 9 residues pruned to eliminate duplicates Z: 7 3.164 1.516 0.126 0.588 0.833 0.500 CB 0.835 7 residues pruned to eliminate duplicates 257 residues left after pruning, divided into chains as follows: A: 11 B: 11 C: 6 D: 7 E: 10 F: 8 G: 8 H: 6 I: 8 J: 9 K: 8 L: 8 M: 10 N: 7 O: 13 P: 13 Q: 14 R: 12 S: 10 T: 8 U: 16 V: 12 W: 11 X: 11 Y: 9 Z: 11 CC for partial structure against native data = 14.22 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.411, Connect. = 0.567 for dens.mod. cycle 1 = 0.300, Contrast = 0.479, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.640 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2534 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 633 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.543 1.954 0.313 0.786 1.000 0.833 N 1.181 B: 8 10.265 1.761 0.378 0.804 0.857 0.714 CB 1.430 C: 10 11.427 1.771 0.297 0.807 0.889 0.778 CB 1.427 9 residues pruned to eliminate duplicates D: 13 12.104 1.820 0.570 0.803 0.917 0.750 CB 1.024 E: 6 3.751 1.629 0.432 0.458 0.800 0.600 CB 0.938 F: 6 5.367 1.932 0.306 0.594 0.800 0.600 CB 1.087 6 residues pruned to eliminate duplicates G: 14 6.549 1.808 0.452 0.452 0.769 0.538 CB 0.945 H: 13 8.805 1.880 0.122 0.757 0.833 0.750 CB 1.150 13 residues pruned to eliminate duplicates 6 1.369 1.488 0.333 0.298 0.600 0.400 CB 0.645 ? I: 10 7.036 1.855 0.130 0.664 0.778 0.556 CB 1.236 J: 7 12.915 1.876 0.620 0.773 1.000 0.833 O 1.362 K: 8 8.552 1.887 0.196 0.841 1.000 0.857 CB 1.068 L: 7 3.689 1.795 0.040 0.430 0.833 0.500 CB 1.041 7 residues pruned to eliminate duplicates M: 10 14.315 1.978 0.347 0.785 1.000 0.556 CB 1.393 N: 8 21.124 1.917 1.478 0.843 0.857 0.714 CB 1.460 O: 6 6.165 1.894 0.455 0.389 0.800 0.600 CB 1.407 6 residues pruned to eliminate duplicates P: 8 12.597 1.813 0.559 0.811 1.000 0.714 O 1.285 6 residues pruned to eliminate duplicates Q: 7 11.180 1.886 0.182 0.861 1.000 1.000 N 1.505 7 residues pruned to eliminate duplicates R: 6 8.525 1.958 0.178 0.824 0.800 0.400 CB 1.560 6 1.665 1.577 0.446 0.286 0.600 0.400 CB 0.692 ? S: 9 11.214 1.843 0.453 0.823 1.000 0.875 CB 1.119 T: 8 6.083 1.827 0.377 0.362 0.714 0.429 N 1.484 U: 11 14.586 2.029 0.412 0.731 0.900 0.800 CB 1.452 19 residues pruned to eliminate duplicates V: 6 4.791 1.650 0.370 0.773 0.800 0.800 CB 0.931 W: 8 7.764 1.922 -0.008 0.712 1.000 0.714 CB 1.270 X: 9 3.549 1.773 -0.021 0.441 0.875 0.750 CB 0.878 Y: 11 6.115 1.726 0.070 0.743 0.800 0.700 CB 1.053 8 residues pruned to eliminate duplicates Z: 8 4.280 1.660 0.425 0.315 0.714 0.429 O 1.175 Z: 12 17.089 1.995 0.793 0.791 1.000 0.727 CB 1.116 11 residues pruned to eliminate duplicates Z: 7 6.103 1.672 0.713 0.236 0.833 0.500 O 1.419 Z: 10 8.519 1.770 0.185 0.765 0.889 0.889 CB 1.204 8 residues pruned to eliminate duplicates Z: 9 8.320 1.563 0.499 0.662 0.875 0.875 O 1.234 Z: 7 2.490 1.528 0.259 0.274 0.833 0.500 N 0.820 Z: 11 14.340 1.915 0.227 0.772 1.000 0.800 O 1.517 7 residues pruned to eliminate duplicates Z: 10 4.027 1.567 0.679 0.238 0.667 0.444 N 1.038 Z: 6 6.114 2.008 0.241 0.673 1.000 0.800 CB 0.936 Z: 8 2.560 1.618 0.007 0.413 0.714 0.429 CB 0.910 Z: 6 7.326 1.987 0.331 0.706 1.000 1.000 CB 1.027 6 residues pruned to eliminate duplicates Z: 6 3.478 1.881 -0.176 0.763 1.000 0.600 CB 0.795 Z: 7 3.393 1.941 0.069 0.806 0.833 0.667 CB 0.614 Z: 8 7.176 1.485 0.721 0.608 0.857 0.571 CB 1.117 Z: 6 3.785 1.827 -0.058 0.308 0.800 0.400 N 1.521 Z: 6 2.490 1.643 0.147 0.473 0.600 0.600 CB 1.012 Z: 6 2.206 1.598 0.044 0.250 0.800 0.400 CB 0.985 Z: 6 3.554 1.392 0.243 0.723 0.800 0.800 N 0.938 Z: 7 6.516 2.043 -0.106 0.686 0.833 0.833 O 1.472 7 residues pruned to eliminate duplicates Z: 12 4.686 1.588 0.247 0.318 0.727 0.545 CB 1.199 Z: 10 5.961 1.587 0.353 0.712 0.778 0.778 O 0.981 Z: 9 6.560 1.911 0.283 0.401 0.750 0.625 N 1.400 Z: 7 4.162 1.678 0.239 0.363 0.667 0.667 CB 1.420 Z: 6 7.781 1.644 0.073 0.863 1.000 0.800 N 1.448 Z: 9 11.724 1.953 0.431 0.790 0.875 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 18 4.949 1.574 0.535 0.172 0.706 0.353 CB 1.047 6 residues pruned to eliminate duplicates Z: 6 2.416 1.389 0.954 0.238 0.600 0.400 CB 0.899 Z: 6 6.072 1.719 1.248 0.506 0.600 0.600 N 1.163 Z: 7 4.818 1.542 0.148 0.393 1.000 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 12 5.123 1.687 0.541 0.275 0.636 0.273 CB 1.205 12 residues pruned to eliminate duplicates Z: 10 2.903 1.518 0.288 0.140 0.667 0.222 N 1.160 Z: 9 5.046 1.480 0.288 0.530 0.875 0.500 CB 1.038 Z: 10 6.748 1.813 0.581 0.344 0.667 0.333 N 1.395 8 residues pruned to eliminate duplicates Z: 18 6.240 1.600 0.478 0.375 0.706 0.294 CB 1.036 Z: 11 7.209 1.884 0.178 0.742 0.900 0.700 CB 0.919 Z: 8 4.031 1.706 0.536 0.306 0.571 0.571 CB 1.263 Z: 6 2.229 1.359 0.444 0.435 0.800 0.200 CB 0.679 Z: 11 6.748 1.817 0.385 0.351 0.800 0.500 CB 1.246 Z: 6 2.295 1.417 0.069 0.488 0.800 0.800 CB 0.857 Z: 6 3.789 1.363 0.700 0.534 0.600 0.600 O 1.178 Z: 6 8.613 1.726 0.706 0.813 1.000 1.000 CB 0.996 Z: 12 8.288 1.782 0.535 0.450 0.727 0.182 CB 1.323 Z: 7 3.257 1.632 0.255 0.785 0.833 0.667 CB 0.606 6 1.959 0.997 0.200 0.791 1.000 0.800 N 0.567 ? Z: 6 2.150 1.733 -0.069 0.203 0.800 0.600 O 1.060 Z: 6 4.115 1.720 0.253 0.462 0.800 0.600 CB 1.109 6 1.931 1.671 -0.092 0.300 0.800 0.600 CB 0.890 ? Z: 12 12.090 1.939 0.615 0.661 0.909 0.727 CB 1.103 12 residues pruned to eliminate duplicates Z: 8 7.735 1.581 0.574 0.706 0.857 0.571 O 1.136 8 residues pruned to eliminate duplicates Z: 6 3.542 1.131 0.694 0.694 1.000 0.800 O 0.692 Z: 10 5.962 1.934 0.016 0.521 0.667 0.444 CB 1.486 8 residues pruned to eliminate duplicates Z: 6 2.495 1.513 -0.018 0.297 0.800 0.800 CB 1.177 Z: 9 8.379 1.672 0.466 0.663 0.875 0.625 N 1.186 9 residues pruned to eliminate duplicates Z: 8 4.230 1.754 0.071 0.429 1.000 0.429 N 0.916 Z: 6 2.964 1.458 0.381 0.404 0.800 0.800 CB 0.911 Z: 10 7.868 1.822 0.505 0.353 0.889 0.444 N 1.261 10 residues pruned to eliminate duplicates Z: 7 3.211 1.323 0.559 0.520 0.667 0.167 N 0.935 Z: 13 2.955 1.715 0.043 0.375 0.583 0.417 CB 0.934 13 residues pruned to eliminate duplicates Z: 7 5.639 1.960 0.055 0.404 0.833 0.500 CB 1.478 7 residues pruned to eliminate duplicates Z: 7 3.470 1.779 0.140 0.446 0.667 0.500 CB 1.107 Z: 6 2.863 1.617 0.422 0.302 0.600 0.400 CB 1.157 Z: 6 2.347 1.520 0.778 0.293 0.400 0.400 C 1.224 Z: 7 3.851 1.294 0.481 0.507 0.833 0.333 N 0.977 Z: 11 2.953 1.352 0.320 0.402 0.900 0.500 CB 0.645 Z: 9 4.812 1.567 0.179 0.512 0.875 0.750 CB 1.039 Z: 10 3.676 1.381 0.370 0.319 0.778 0.444 CB 1.017 Z: 15 6.852 1.701 0.323 0.473 0.714 0.429 N 1.171 11 residues pruned to eliminate duplicates Z: 11 15.908 1.908 0.485 0.870 1.000 0.900 CB 1.296 11 residues pruned to eliminate duplicates Z: 9 7.036 1.472 0.480 0.686 0.875 0.625 CB 1.101 Z: 6 2.157 1.368 0.125 0.400 0.800 0.400 N 0.871 Z: 13 6.113 1.830 0.208 0.502 0.667 0.417 N 1.195 13 residues pruned to eliminate duplicates 6 1.445 1.419 0.335 0.268 0.600 0.400 CB 0.741 ? Z: 10 4.416 1.697 0.486 0.333 0.667 0.333 CB 1.052 Z: 6 3.064 1.584 0.060 0.382 0.800 0.600 O 1.156 6 residues pruned to eliminate duplicates Z: 9 5.604 1.916 0.355 0.588 0.625 0.500 CB 1.122 Z: 10 5.721 1.553 0.565 0.712 0.889 0.778 CB 0.729 11 residues pruned to eliminate duplicates 6 1.961 1.529 0.713 0.279 0.400 0.400 N 1.075 ? Z: 6 6.748 1.732 0.579 0.499 0.800 0.400 O 1.380 6 residues pruned to eliminate duplicates Z: 9 5.974 1.746 0.494 0.370 0.875 0.500 CB 1.063 Z: 6 2.881 1.361 -0.023 0.505 1.000 0.200 CB 0.964 8 1.554 1.562 -0.062 0.211 0.571 0.286 CB 0.987 ? Z: 10 3.413 1.481 1.033 0.282 0.444 0.222 CB 1.086 Z: 11 4.899 1.733 0.229 0.286 0.700 0.600 CB 1.321 Z: 11 10.696 1.772 0.233 0.840 1.000 0.700 CB 1.155 11 residues pruned to eliminate duplicates 6 1.422 1.278 0.594 0.388 0.600 0.400 CB 0.586 ? Z: 11 5.017 1.457 0.313 0.531 0.800 0.500 CB 1.005 10 residues pruned to eliminate duplicates Z: 7 3.709 1.473 0.269 0.303 1.000 0.667 CB 1.009 Z: 7 4.487 1.597 0.750 0.400 0.667 0.500 CB 1.092 Z: 7 3.040 1.486 0.032 0.378 0.833 0.500 N 1.106 Z: 7 5.422 1.600 0.766 0.434 0.833 0.333 CB 1.007 Z: 12 4.678 1.478 0.669 0.403 0.636 0.364 CB 0.996 Z: 6 4.449 1.621 0.618 0.413 0.600 0.600 CB 1.385 Z: 7 5.020 1.493 0.718 0.601 0.833 0.500 CB 0.871 Z: 6 2.532 1.283 0.463 0.294 1.000 0.800 CB 0.759 Z: 6 3.643 1.695 0.563 0.400 0.800 0.400 CB 0.854 Z: 12 8.644 1.735 0.482 0.520 0.818 0.545 CB 1.214 12 residues pruned to eliminate duplicates Z: 9 6.325 1.730 0.707 0.645 0.750 0.500 CB 0.882 Z: 6 2.884 1.407 0.326 0.422 0.800 0.200 O 0.937 Z: 11 3.249 1.619 0.414 0.073 0.700 0.300 CB 1.118 Z: 12 6.065 1.708 0.505 0.467 0.818 0.545 CB 0.898 12 residues pruned to eliminate duplicates Z: 7 4.132 1.474 0.468 0.402 0.667 0.500 N 1.297 Z: 9 2.554 1.482 0.238 0.209 0.625 0.375 CB 1.111 7 1.588 1.121 0.457 0.629 0.833 0.333 O 0.422 ? Z: 6 3.096 1.602 0.696 0.333 0.600 0.400 N 1.020 Z: 7 4.687 1.593 0.495 0.357 0.667 0.333 N 1.406 6 1.326 1.277 0.075 0.459 0.600 0.600 CB 0.751 ? Z: 8 3.178 1.393 0.048 0.431 0.857 0.286 N 1.031 Z: 7 2.586 1.600 0.080 0.528 0.833 0.667 CB 0.713 6 1.431 1.624 0.021 0.317 0.400 0.400 N 1.181 ? Z: 11 3.489 1.441 0.423 0.222 0.600 0.400 O 1.242 Z: 14 4.458 1.616 0.296 0.238 0.615 0.385 N 1.301 Z: 15 3.451 1.480 0.365 0.173 0.643 0.357 CB 1.055 Z: 9 3.605 1.689 0.064 0.407 0.750 0.500 CB 1.043 Z: 6 12.484 1.686 1.027 0.847 1.000 1.000 N 1.212 8 residues pruned to eliminate duplicates Z: 6 2.318 1.751 0.131 0.674 0.600 0.600 CB 0.743 6 residues pruned to eliminate duplicates Z: 15 4.582 1.732 0.590 0.221 0.643 0.286 CB 0.960 Z: 15 6.100 1.597 0.302 0.357 0.714 0.357 O 1.281 Z: 6 7.549 1.754 0.687 0.578 0.800 0.600 CB 1.323 Z: 8 8.085 1.622 0.542 0.801 1.000 0.714 O 0.940 8 residues pruned to eliminate duplicates Z: 15 4.892 1.703 0.145 0.330 0.714 0.357 CB 1.131 15 residues pruned to eliminate duplicates Z: 7 5.323 1.357 0.710 0.462 0.833 0.667 N 1.167 Z: 6 2.177 1.574 0.087 0.299 0.600 0.000 CB 1.187 6 residues pruned to eliminate duplicates Z: 7 2.072 1.179 0.652 0.308 0.667 0.333 O 0.806 Z: 11 9.294 1.755 0.426 0.453 0.900 0.500 O 1.369 11 residues pruned to eliminate duplicates Z: 8 4.800 1.626 0.619 0.486 0.714 0.429 CB 0.979 6 1.560 1.500 0.317 0.100 0.600 0.400 CB 0.981 ? Z: 11 4.923 1.502 0.164 0.693 0.900 0.600 CB 0.829 Z: 8 2.970 1.576 0.499 0.342 0.714 0.571 N 0.790 7 1.610 1.557 0.162 0.193 0.667 0.667 CB 0.787 ? Z: 6 3.851 1.498 0.541 0.322 0.800 0.600 CA 1.134 Z: 7 2.584 1.236 0.439 0.240 0.833 0.500 N 0.961 6 1.419 1.156 0.409 0.322 0.800 0.600 N 0.593 ? Z: 6 2.614 1.256 0.046 0.563 0.800 0.400 CB 1.046 Z: 6 2.743 1.402 0.727 0.207 0.800 0.400 O 0.896 Z: 10 7.121 1.684 0.520 0.428 0.778 0.444 CB 1.285 Z: 8 5.165 1.545 0.507 0.340 1.000 0.286 N 0.998 Z: 8 5.551 1.250 0.889 0.385 1.000 1.000 N 1.004 Z: 11 4.160 1.400 0.241 0.399 0.800 0.700 N 1.052 7 residues pruned to eliminate duplicates Z: 7 2.706 1.544 0.266 0.365 1.000 0.667 CB 0.653 Z: 6 2.100 1.440 0.626 0.466 0.600 0.600 CB 0.692 Using tripeptides from previous cycle as seeds Z: 6 3.780 1.750 -0.110 0.536 1.000 0.600 CB 1.047 Z: 10 9.655 1.917 0.363 0.784 0.889 0.667 CB 1.080 6 residues pruned to eliminate duplicates Z: 10 9.574 1.820 0.562 0.775 0.889 0.556 CB 0.990 9 residues pruned to eliminate duplicates Z: 10 8.763 1.833 0.342 0.806 0.889 0.667 CB 1.023 11 residues pruned to eliminate duplicates Z: 10 6.845 1.862 0.419 0.790 0.889 0.444 CB 0.753 10 residues pruned to eliminate duplicates Z: 11 7.575 1.711 0.071 0.690 1.000 0.500 CB 1.099 11 residues pruned to eliminate duplicates Z: 11 8.688 1.804 0.455 0.622 0.800 0.200 CB 1.166 11 residues pruned to eliminate duplicates Z: 8 14.703 1.995 0.272 0.838 1.000 0.714 CB 1.637 8 residues pruned to eliminate duplicates Z: 9 7.700 1.883 0.524 0.409 0.750 0.250 CB 1.391 9 residues pruned to eliminate duplicates Z: 9 16.204 2.136 0.486 0.726 0.875 0.250 CB 1.683 10 residues pruned to eliminate duplicates Z: 8 11.057 1.958 0.576 0.778 0.857 0.714 O 1.237 9 residues pruned to eliminate duplicates Z: 11 19.015 1.986 0.662 0.783 0.900 0.800 CB 1.578 10 residues pruned to eliminate duplicates Z: 10 17.122 2.021 0.619 0.772 0.889 0.667 CB 1.543 10 residues pruned to eliminate duplicates Z: 10 17.214 1.981 0.550 0.828 1.000 0.667 O 1.407 10 residues pruned to eliminate duplicates Z: 8 8.763 1.803 0.602 0.364 0.857 0.429 CB 1.548 8 residues pruned to eliminate duplicates Z: 10 14.965 1.974 0.452 0.694 1.000 0.556 CB 1.457 10 residues pruned to eliminate duplicates 6 1.785 1.733 -0.041 0.258 0.600 0.600 CB 1.056 ? Z: 9 2.622 1.717 0.174 0.263 0.625 0.500 CB 0.964 Z: 8 9.466 1.659 0.577 0.496 1.000 0.286 CB 1.373 9 residues pruned to eliminate duplicates Z: 6 7.455 1.841 0.452 0.439 1.000 0.400 CB 1.328 6 residues pruned to eliminate duplicates Z: 7 4.636 1.441 0.427 0.446 0.833 0.333 CB 1.167 4 residues pruned to eliminate duplicates Z: 6 2.772 1.429 0.616 0.384 0.600 0.600 O 1.012 5 residues pruned to eliminate duplicates Z: 6 7.061 1.615 0.425 0.801 1.000 0.800 CB 1.055 Z: 6 4.984 1.350 0.853 0.701 0.800 0.400 N 0.927 5 residues pruned to eliminate duplicates Z: 10 6.098 1.515 0.233 0.728 0.778 0.333 CB 1.139 Z: 7 4.402 1.558 0.473 0.659 0.833 0.500 CB 0.811 8 residues pruned to eliminate duplicates Z: 8 6.076 1.603 0.437 0.654 0.857 0.429 CB 1.008 17 residues pruned to eliminate duplicates Z: 8 4.929 1.642 0.756 0.514 0.571 0.429 CB 1.115 8 residues pruned to eliminate duplicates Z: 7 7.688 1.637 0.732 0.601 0.833 0.500 CB 1.207 7 residues pruned to eliminate duplicates Z: 6 3.244 1.725 0.213 0.300 0.600 0.400 CB 1.445 Z: 6 8.108 1.970 0.455 0.486 0.800 0.600 O 1.603 Z: 7 7.704 1.834 0.572 0.735 0.833 0.500 CB 1.060 6 residues pruned to eliminate duplicates Z: 8 5.388 1.703 0.309 0.445 0.714 0.143 O 1.353 8 residues pruned to eliminate duplicates Z: 8 7.171 2.090 0.279 0.357 0.714 0.714 N 1.656 11 residues pruned to eliminate duplicates Z: 10 23.953 1.870 0.858 0.868 1.000 0.778 N 1.679 18 residues pruned to eliminate duplicates Z: 9 19.171 1.976 0.667 0.766 1.000 0.750 CB 1.626 9 residues pruned to eliminate duplicates Z: 10 15.176 1.869 0.868 0.741 0.778 0.778 N 1.502 10 residues pruned to eliminate duplicates Z: 7 17.921 2.115 0.915 0.676 0.833 0.500 CB 1.844 7 residues pruned to eliminate duplicates Z: 10 12.418 1.843 0.833 0.641 0.889 0.444 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 4.499 1.616 0.532 0.350 0.625 0.250 CB 1.209 Z: 9 5.984 1.776 0.268 0.442 0.750 0.375 CB 1.330 9 residues pruned to eliminate duplicates Z: 10 8.147 1.757 0.537 0.643 0.889 0.667 CB 0.990 9 residues pruned to eliminate duplicates Z: 9 6.018 1.748 0.678 0.555 0.750 0.375 CB 0.917 10 residues pruned to eliminate duplicates Z: 6 9.211 1.782 0.528 0.755 1.000 0.800 CB 1.206 5 residues pruned to eliminate duplicates Z: 6 9.624 1.774 0.381 0.676 1.000 0.200 O 1.494 Z: 7 6.790 1.747 0.740 0.479 0.667 0.167 O 1.397 7 residues pruned to eliminate duplicates Z: 10 5.551 1.625 0.933 0.372 0.667 0.444 N 1.013 15 residues pruned to eliminate duplicates Z: 6 13.533 1.821 0.886 0.743 1.000 0.800 CB 1.418 7 residues pruned to eliminate duplicates Z: 13 16.289 1.627 0.746 0.762 1.000 0.750 N 1.311 8 residues pruned to eliminate duplicates Z: 6 10.606 1.677 0.607 0.876 1.000 1.000 N 1.279 6 residues pruned to eliminate duplicates Z: 7 9.146 1.801 0.471 0.635 0.833 0.500 CB 1.491 Z: 14 10.507 1.670 0.375 0.674 0.923 0.538 CB 1.171 20 residues pruned to eliminate duplicates Z: 14 13.517 1.649 0.525 0.699 1.000 0.615 CB 1.243 14 residues pruned to eliminate duplicates Z: 11 11.257 1.739 0.553 0.587 1.000 0.500 O 1.212 11 residues pruned to eliminate duplicates Z: 9 3.755 1.708 -0.091 0.411 0.875 0.500 CB 1.073 8 residues pruned to eliminate duplicates Z: 7 4.631 1.759 0.018 0.562 0.833 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 10 7.533 1.696 0.298 0.613 0.889 0.556 CB 1.153 10 residues pruned to eliminate duplicates Z: 6 4.110 1.850 -0.004 0.635 1.000 0.600 CB 0.879 6 residues pruned to eliminate duplicates Z: 13 15.590 1.927 0.482 0.650 0.917 0.500 O 1.496 27 residues pruned to eliminate duplicates Z: 11 14.664 2.159 0.513 0.661 0.900 0.400 CB 1.359 11 residues pruned to eliminate duplicates Z: 11 5.830 1.883 0.636 0.323 0.700 0.400 CB 1.038 11 residues pruned to eliminate duplicates Z: 16 9.024 1.979 0.251 0.423 0.800 0.267 CB 1.274 16 residues pruned to eliminate duplicates Z: 14 10.594 2.037 0.416 0.496 0.769 0.385 CB 1.329 14 residues pruned to eliminate duplicates Z: 15 9.688 2.034 0.531 0.390 0.643 0.286 CB 1.453 15 residues pruned to eliminate duplicates Z: 13 16.923 2.116 0.560 0.544 0.917 0.333 CB 1.546 13 residues pruned to eliminate duplicates Z: 17 15.033 1.973 0.512 0.539 0.938 0.562 CB 1.293 31 residues pruned to eliminate duplicates Z: 12 13.961 2.085 0.563 0.732 0.909 0.636 CB 1.154 12 residues pruned to eliminate duplicates Z: 12 10.694 1.856 0.790 0.307 0.818 0.182 CB 1.469 12 residues pruned to eliminate duplicates Z: 14 13.922 2.059 0.543 0.587 0.846 0.308 CB 1.322 14 residues pruned to eliminate duplicates Z: 6 4.597 1.864 0.054 0.522 0.800 0.400 N 1.279 Z: 6 5.444 1.674 0.159 0.685 0.800 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 7 9.703 1.747 0.360 0.667 1.000 0.667 N 1.428 6 residues pruned to eliminate duplicates Z: 10 6.636 1.703 0.350 0.664 0.667 0.222 N 1.240 5 residues pruned to eliminate duplicates Z: 9 8.202 1.769 0.196 0.608 0.875 0.500 N 1.414 8 residues pruned to eliminate duplicates Z: 13 8.667 1.702 0.435 0.628 0.833 0.583 N 1.090 11 residues pruned to eliminate duplicates Z: 10 13.192 1.616 0.742 0.703 1.000 0.667 N 1.298 16 residues pruned to eliminate duplicates Z: 13 8.266 1.673 0.699 0.583 0.667 0.417 N 1.163 13 residues pruned to eliminate duplicates Z: 11 10.094 1.703 0.792 0.498 0.900 0.600 CB 1.164 10 residues pruned to eliminate duplicates Z: 12 11.252 1.846 0.559 0.747 0.909 0.727 CB 1.040 12 residues pruned to eliminate duplicates Z: 8 8.250 1.817 0.477 0.593 0.857 0.429 CB 1.240 8 residues pruned to eliminate duplicates Z: 12 6.782 1.834 0.370 0.500 0.636 0.273 N 1.278 12 residues pruned to eliminate duplicates Z: 13 9.670 1.912 0.098 0.594 0.917 0.417 CB 1.327 23 residues pruned to eliminate duplicates Z: 11 11.675 1.797 0.296 0.699 0.900 0.500 CB 1.468 11 residues pruned to eliminate duplicates Z: 12 10.460 1.929 0.171 0.662 0.818 0.727 CB 1.469 12 residues pruned to eliminate duplicates Z: 8 11.273 2.032 0.209 0.703 0.857 0.714 O 1.682 8 residues pruned to eliminate duplicates Z: 12 13.014 1.946 0.344 0.659 0.909 0.727 CB 1.424 13 residues pruned to eliminate duplicates Z: 11 9.904 1.741 0.389 0.705 0.800 0.600 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 11.057 1.946 0.391 0.512 0.818 0.636 N 1.488 11 residues pruned to eliminate duplicates Z: 11 11.464 1.945 0.448 0.593 0.800 0.600 CB 1.472 11 residues pruned to eliminate duplicates Z: 12 7.264 1.720 0.232 0.412 0.818 0.455 N 1.385 12 residues pruned to eliminate duplicates Z: 10 11.239 1.931 0.227 0.590 1.000 0.667 CB 1.450 10 residues pruned to eliminate duplicates Z: 7 8.793 2.191 -0.127 0.687 1.000 0.667 CB 1.582 7 residues pruned to eliminate duplicates Z: 9 7.606 2.098 -0.115 0.496 0.875 0.375 CB 1.661 9 residues pruned to eliminate duplicates Z: 7 8.426 2.069 0.366 0.510 0.833 0.667 CB 1.446 7 residues pruned to eliminate duplicates Z: 11 9.567 2.041 0.268 0.433 0.900 0.400 CB 1.392 11 residues pruned to eliminate duplicates Z: 6 8.549 1.979 0.148 0.802 1.000 0.600 CB 1.293 6 residues pruned to eliminate duplicates Z: 12 12.278 1.934 0.271 0.544 0.909 0.545 N 1.587 19 residues pruned to eliminate duplicates Z: 7 15.252 2.021 0.544 0.803 1.000 0.833 O 1.532 7 residues pruned to eliminate duplicates Z: 8 13.378 1.809 0.433 0.808 1.000 1.000 CB 1.491 8 residues pruned to eliminate duplicates Z: 7 17.822 2.118 0.503 0.845 1.000 1.000 O 1.699 8 residues pruned to eliminate duplicates Z: 7 15.074 2.085 0.347 0.792 1.000 0.667 CB 1.696 7 residues pruned to eliminate duplicates Z: 9 10.115 1.900 0.507 0.593 0.875 0.875 CB 1.307 9 residues pruned to eliminate duplicates Z: 7 8.454 1.925 0.215 0.738 0.833 0.833 O 1.430 6 residues pruned to eliminate duplicates Z: 10 8.695 1.748 0.388 0.832 1.000 0.444 CB 0.897 10 residues pruned to eliminate duplicates Z: 11 8.208 1.732 0.602 0.663 0.800 0.500 CB 1.005 11 residues pruned to eliminate duplicates Z: 8 5.999 1.811 0.356 0.633 0.714 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 9 4.498 1.947 -0.002 0.343 0.750 0.500 N 1.294 9 residues pruned to eliminate duplicates Z: 12 6.544 1.763 0.466 0.457 0.727 0.455 CB 1.097 12 residues pruned to eliminate duplicates Z: 9 3.507 1.837 0.508 0.603 0.375 0.125 CB 1.082 9 residues pruned to eliminate duplicates Z: 10 6.308 1.872 0.340 0.591 0.667 0.556 CB 1.153 10 residues pruned to eliminate duplicates Z: 11 6.714 1.856 0.778 0.601 0.700 0.300 CB 0.835 11 residues pruned to eliminate duplicates Z: 7 5.447 1.791 0.969 0.467 0.667 0.167 CB 0.978 Z: 10 12.649 1.692 0.615 0.796 1.000 0.778 CB 1.190 Z: 10 11.248 1.825 0.659 0.739 0.889 0.556 CB 1.125 9 residues pruned to eliminate duplicates Z: 11 7.119 1.735 0.247 0.553 0.800 0.500 CB 1.234 18 residues pruned to eliminate duplicates Z: 8 6.787 1.729 0.258 0.771 0.857 0.714 O 1.082 14 residues pruned to eliminate duplicates Z: 11 8.596 1.805 0.310 0.568 0.800 0.300 O 1.346 29 residues pruned to eliminate duplicates Z: 10 7.937 1.799 0.318 0.471 1.000 0.444 N 1.149 10 residues pruned to eliminate duplicates Z: 9 5.065 1.847 0.221 0.292 0.750 0.500 O 1.336 9 residues pruned to eliminate duplicates Z: 7 3.557 1.756 0.611 0.640 0.333 0.333 N 1.351 7 residues pruned to eliminate duplicates Z: 8 9.714 2.009 0.407 0.622 1.000 0.429 CB 1.157 8 residues pruned to eliminate duplicates Z: 7 6.920 1.950 0.061 0.640 0.833 0.833 CB 1.437 7 residues pruned to eliminate duplicates Z: 9 7.167 1.837 0.302 0.555 0.875 0.500 O 1.147 9 residues pruned to eliminate duplicates Z: 8 11.181 2.129 0.357 0.625 0.857 0.571 CB 1.517 10 residues pruned to eliminate duplicates Z: 8 10.140 2.021 0.172 0.758 1.000 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 10 12.431 1.729 0.773 0.898 1.000 0.778 CB 0.968 7 residues pruned to eliminate duplicates Z: 10 6.676 1.562 0.753 0.737 0.778 0.444 CB 0.845 10 residues pruned to eliminate duplicates Z: 13 6.742 1.722 0.610 0.518 0.667 0.417 CB 1.034 13 residues pruned to eliminate duplicates Z: 11 6.603 1.794 0.215 0.448 0.800 0.600 N 1.264 8 residues pruned to eliminate duplicates Z: 10 12.011 1.861 0.143 0.843 1.000 0.889 O 1.401 12 residues pruned to eliminate duplicates Z: 10 10.079 1.903 -0.045 0.797 1.000 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 11 8.893 1.773 0.529 0.535 0.800 0.500 CB 1.253 11 residues pruned to eliminate duplicates Z: 15 7.457 1.668 0.253 0.582 0.857 0.429 CB 1.028 15 residues pruned to eliminate duplicates Z: 18 8.942 1.787 0.246 0.442 0.882 0.529 CB 1.172 11 residues pruned to eliminate duplicates Z: 11 9.951 1.627 0.260 0.741 1.000 0.600 CB 1.237 11 residues pruned to eliminate duplicates Z: 10 13.296 1.848 0.335 0.757 1.000 0.667 CB 1.428 10 residues pruned to eliminate duplicates Z: 9 7.875 1.812 -0.030 0.726 1.000 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 8 7.141 1.695 0.116 0.768 1.000 0.714 CB 1.126 8 residues pruned to eliminate duplicates Z: 10 7.350 1.780 0.209 0.525 0.889 0.444 CB 1.249 10 residues pruned to eliminate duplicates Z: 11 8.771 1.696 0.339 0.546 1.000 0.700 CB 1.168 9 residues pruned to eliminate duplicates Z: 10 7.271 1.588 0.289 0.692 1.000 0.667 CB 0.993 10 residues pruned to eliminate duplicates Z: 8 4.900 1.623 0.317 0.355 1.000 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 7 6.105 1.740 0.159 0.568 0.833 0.667 CB 1.389 7 residues pruned to eliminate duplicates Z: 7 4.457 2.017 -0.041 0.679 0.833 0.333 CB 0.957 5 residues pruned to eliminate duplicates Z: 6 6.167 1.985 0.185 0.325 0.800 0.800 N 1.778 6 residues pruned to eliminate duplicates Z: 11 6.201 1.761 0.276 0.265 0.800 0.500 N 1.427 13 residues pruned to eliminate duplicates 6 1.994 1.293 0.150 0.383 0.800 0.400 O 0.848 ? Z: 7 6.125 1.551 0.350 0.891 1.000 1.000 CB 0.859 274 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 7 D: 6 E: 7 F: 7 G: 7 H: 10 I: 10 J: 8 K: 9 L: 7 M: 9 N: 7 O: 10 P: 10 Q: 13 R: 18 S: 16 T: 13 U: 11 V: 8 W: 12 X: 18 Y: 10 Z: 22 CC for partial structure against native data = 16.24 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.440, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.501, Connect. = 0.592 for dens.mod. cycle 2 = 0.300, Contrast = 0.560, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.646 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.575, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.576, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2529 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 622 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.023 1.825 -0.158 0.828 1.000 1.000 CB 1.319 B: 6 4.441 1.716 0.237 0.422 0.800 0.600 O 1.268 C: 9 13.857 1.916 0.397 0.875 1.000 0.750 O 1.331 D: 10 16.664 1.776 0.728 0.760 1.000 0.889 CB 1.437 E: 10 5.008 1.454 0.612 0.512 0.778 0.444 CB 0.905 F: 7 7.682 2.057 -0.018 0.754 0.833 0.333 CB 1.486 G: 7 3.017 1.780 -0.106 0.550 0.500 0.500 N 1.474 H: 8 6.961 2.014 0.140 0.458 0.857 0.571 CB 1.395 7 residues pruned to eliminate duplicates I: 11 6.860 1.749 0.436 0.744 0.700 0.400 CB 0.992 J: 10 7.941 1.800 0.416 0.702 0.778 0.444 CB 1.111 K: 6 4.159 1.503 0.339 0.764 0.800 0.400 CB 0.914 L: 6 3.434 1.955 -0.162 0.623 0.600 0.600 CB 1.391 M: 6 2.199 1.675 0.521 0.296 0.600 0.600 CB 0.809 N: 8 5.712 2.038 -0.339 0.766 0.857 0.714 CB 1.478 8 residues pruned to eliminate duplicates O: 8 3.058 1.372 0.531 0.355 0.571 0.286 O 1.126 P: 8 6.965 1.663 0.725 0.414 0.857 0.429 N 1.172 Q: 10 13.035 1.838 0.602 0.759 0.889 0.778 CB 1.319 9 residues pruned to eliminate duplicates R: 8 6.051 1.819 -0.032 0.729 1.000 0.857 CB 1.056 8 residues pruned to eliminate duplicates S: 8 5.976 1.667 0.078 0.511 0.857 0.571 CB 1.450 T: 9 3.819 1.528 0.027 0.704 0.750 0.750 CB 0.952 U: 6 10.930 2.012 0.529 0.697 0.800 0.400 O 1.659 V: 7 7.904 1.753 0.375 0.852 1.000 0.833 O 0.990 6 1.916 1.915 0.097 0.132 0.600 0.400 CB 1.075 ? W: 8 15.145 1.973 0.326 0.887 1.000 0.714 O 1.577 X: 8 9.703 1.986 0.186 0.693 0.857 0.571 CB 1.523 8 residues pruned to eliminate duplicates Y: 12 8.588 1.774 0.429 0.778 0.909 0.727 CB 0.879 7 residues pruned to eliminate duplicates 6 1.444 1.167 0.519 0.468 0.600 0.400 CB 0.627 ? Z: 7 4.146 1.803 0.161 0.309 1.000 0.667 CB 1.000 Z: 8 6.357 1.583 0.292 0.465 0.857 0.714 O 1.420 8 residues pruned to eliminate duplicates Z: 6 4.820 1.693 0.375 0.491 0.800 0.400 N 1.168 Z: 9 8.215 1.811 0.569 0.681 1.000 0.625 CB 0.865 Z: 9 5.676 1.707 0.162 0.760 0.875 0.750 CB 0.917 9 residues pruned to eliminate duplicates Z: 9 4.981 1.575 0.396 0.338 0.875 0.500 CB 1.093 Z: 14 4.671 1.633 0.521 0.276 0.615 0.385 N 1.092 Z: 7 5.755 1.965 0.499 0.780 1.000 0.667 CB 0.623 Z: 8 9.651 1.673 0.359 0.834 1.000 0.857 O 1.203 Z: 6 7.355 1.392 0.997 0.802 1.000 0.800 O 0.909 Z: 7 4.290 1.627 -0.128 0.770 1.000 0.667 CB 0.972 Z: 9 4.483 1.852 -0.130 0.465 0.750 0.375 CB 1.359 9 residues pruned to eliminate duplicates Z: 6 2.139 1.302 0.723 0.297 0.800 0.800 N 0.669 Z: 6 9.380 1.737 0.450 0.694 1.000 0.800 CB 1.395 6 residues pruned to eliminate duplicates Z: 9 20.051 1.829 0.931 0.881 1.000 0.750 CB 1.453 8 residues pruned to eliminate duplicates Z: 6 4.578 1.607 0.933 0.323 0.800 0.400 CB 1.001 Z: 9 3.918 1.720 0.418 0.300 0.750 0.500 CB 0.947 Z: 7 4.841 1.633 0.584 0.378 0.667 0.500 CB 1.305 Z: 6 3.639 1.530 0.465 0.515 0.800 0.600 CB 0.894 6 1.715 1.507 0.492 0.395 0.600 0.400 CB 0.635 ? Z: 10 8.601 1.814 0.635 0.810 0.889 0.667 CB 0.830 Z: 7 5.905 1.788 0.142 0.524 1.000 0.667 CB 1.153 7 residues pruned to eliminate duplicates Z: 8 3.611 1.780 0.095 0.465 0.714 0.429 N 1.016 Z: 7 5.618 1.730 0.611 0.471 0.667 0.333 CB 1.271 Z: 7 5.737 1.594 0.932 0.433 0.667 0.167 N 1.223 Z: 6 3.527 1.795 0.288 0.272 0.600 0.200 O 1.473 6 1.627 1.404 -0.008 0.571 1.000 0.600 CB 0.488 ? Z: 12 5.220 1.722 0.403 0.278 0.636 0.364 O 1.316 Z: 7 3.262 1.748 0.372 0.220 0.667 0.667 CB 1.157 Z: 6 2.145 1.453 0.263 0.313 0.600 0.600 O 1.072 Z: 8 3.003 1.662 0.813 0.195 0.429 0.429 CB 1.264 Z: 10 7.138 1.749 0.141 0.756 1.000 0.556 CB 0.949 10 residues pruned to eliminate duplicates Z: 8 3.875 1.566 0.264 0.213 0.857 0.286 N 1.211 Z: 12 7.970 1.791 0.519 0.733 0.909 0.818 CB 0.788 12 residues pruned to eliminate duplicates Z: 7 6.576 1.819 0.621 0.355 0.833 0.500 CB 1.279 Z: 14 4.594 1.537 0.667 0.169 0.615 0.385 CB 1.207 Z: 7 8.307 1.788 0.516 0.590 0.833 0.833 CB 1.377 7 residues pruned to eliminate duplicates Z: 13 7.663 1.753 0.517 0.408 0.667 0.500 CB 1.375 10 residues pruned to eliminate duplicates Z: 6 4.985 1.327 0.799 0.841 1.000 0.800 CB 0.696 Z: 11 3.144 1.503 0.350 0.212 0.800 0.700 CB 0.860 Z: 7 3.581 1.784 0.463 0.183 0.667 0.167 CB 1.231 Z: 7 4.607 1.651 0.322 0.490 0.833 0.500 CB 1.044 Z: 7 3.395 1.701 0.444 0.423 0.833 0.833 CB 0.734 14 residues pruned to eliminate duplicates Z: 7 3.886 1.603 0.811 0.810 1.000 0.833 CB 0.417 7 residues pruned to eliminate duplicates Z: 6 3.890 1.520 0.121 0.596 0.800 0.800 CB 1.165 Z: 12 3.919 1.479 0.512 0.310 0.545 0.364 CB 1.196 Z: 7 4.315 1.396 0.563 0.312 1.000 0.667 CB 0.994 Z: 13 6.080 1.701 0.442 0.343 0.750 0.333 N 1.132 Z: 6 2.687 1.443 0.146 0.481 0.800 0.600 O 0.926 6 residues pruned to eliminate duplicates Z: 6 2.631 1.359 0.136 0.344 0.800 0.600 CB 1.128 Z: 18 4.878 1.646 0.515 0.256 0.588 0.353 CB 1.067 7 residues pruned to eliminate duplicates Z: 6 3.823 1.436 0.491 0.467 0.800 0.400 N 1.032 Z: 11 5.211 1.574 0.602 0.415 0.700 0.500 N 1.020 Z: 9 2.600 1.417 0.072 0.207 0.875 0.375 CB 0.979 Z: 7 5.497 1.163 0.637 0.694 1.000 0.833 N 0.987 Z: 8 2.111 1.272 0.152 0.304 0.857 0.429 CB 0.790 Z: 7 5.459 1.686 1.115 0.517 0.667 0.500 CB 0.922 Z: 6 2.028 1.514 0.471 0.293 0.600 0.400 O 0.856 Z: 7 6.582 1.947 0.270 0.686 0.667 0.500 N 1.375 Z: 12 3.190 1.567 0.298 0.267 0.545 0.273 CB 1.130 Z: 7 4.362 1.317 0.932 0.682 0.833 0.667 CB 0.711 Z: 6 6.008 1.694 0.285 0.697 0.800 0.600 O 1.289 7 1.646 1.472 0.528 0.248 0.667 0.667 CB 0.599 ? Z: 9 3.668 1.609 0.335 0.283 0.625 0.250 CB 1.234 Z: 8 3.941 1.519 0.782 0.130 0.714 0.286 N 1.223 Z: 7 4.159 1.777 0.160 0.337 0.833 0.500 O 1.181 Z: 7 2.883 1.529 -0.126 0.585 0.833 0.667 CB 0.973 Z: 7 4.076 1.402 0.238 0.521 0.833 0.667 CB 1.127 Z: 12 4.024 1.459 0.403 0.249 0.818 0.455 N 0.968 Z: 6 2.792 1.640 0.323 0.295 0.600 0.400 CB 1.207 Z: 8 2.963 1.435 0.814 0.219 0.714 0.429 N 0.837 6 1.698 1.417 0.554 0.389 0.600 0.400 CB 0.646 ? 9 1.910 1.303 0.368 0.327 0.500 0.250 O 0.917 ? Z: 13 6.403 1.535 0.491 0.449 0.750 0.417 N 1.135 Z: 7 2.818 1.492 0.236 0.363 1.000 0.667 O 0.722 Z: 6 7.932 1.822 0.491 0.450 1.000 0.400 CB 1.375 7 residues pruned to eliminate duplicates Z: 6 8.300 1.836 0.770 0.504 0.800 0.800 CB 1.423 Z: 7 4.703 1.530 0.303 0.520 1.000 0.833 N 0.945 Z: 7 3.213 1.277 0.674 0.435 0.667 0.333 CB 0.984 Z: 12 4.021 1.655 0.405 0.149 0.727 0.364 CB 1.105 Z: 9 4.268 1.564 0.531 0.237 0.750 0.500 CB 1.140 Z: 8 3.989 1.493 0.798 0.205 0.714 0.571 CB 1.116 Z: 10 3.779 1.531 0.113 0.258 0.778 0.333 CB 1.254 Z: 7 5.379 1.410 0.679 0.733 1.000 0.833 O 0.752 Z: 6 6.422 1.519 0.327 0.713 1.000 0.800 O 1.174 Z: 8 3.876 1.607 0.329 0.350 0.714 0.429 CB 1.129 6 1.367 1.120 0.190 0.316 0.600 0.400 CA 0.938 ? Z: 8 2.191 1.431 0.214 0.187 0.714 0.429 CB 0.972 Z: 6 2.301 1.265 0.586 0.368 1.000 0.800 CB 0.591 Z: 11 3.565 1.536 0.381 0.262 0.600 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 8 2.001 1.149 0.789 0.236 0.857 0.286 CB 0.583 Z: 6 2.666 1.283 0.297 0.466 0.800 0.600 CB 0.927 Z: 7 5.712 1.467 0.338 0.580 1.000 0.667 CB 1.100 Z: 10 8.632 1.841 0.034 0.786 0.889 0.778 CB 1.322 18 residues pruned to eliminate duplicates 7 1.911 1.101 0.358 0.361 0.833 0.500 CB 0.727 ? Z: 8 4.291 1.751 0.872 0.262 0.571 0.143 CB 1.136 Z: 12 3.512 1.277 0.512 0.183 0.727 0.455 CB 1.104 Z: 10 3.415 1.620 0.262 0.161 0.778 0.222 CB 1.083 7 1.506 1.326 0.277 0.247 0.667 0.500 CB 0.729 ? Z: 6 2.440 1.178 0.048 0.468 1.000 0.600 O 0.913 Z: 8 4.503 1.646 0.721 0.288 0.714 0.286 O 1.067 7 1.523 1.458 0.269 0.303 0.833 0.333 CB 0.502 ? Z: 13 9.217 1.650 0.358 0.567 1.000 0.500 N 1.113 Z: 7 6.035 1.433 1.104 0.406 0.833 0.333 CB 1.082 Z: 6 7.427 1.600 0.527 0.627 1.000 0.600 CB 1.206 Z: 10 3.083 1.478 0.710 0.227 0.667 0.556 CB 0.839 Z: 8 3.769 1.465 0.737 0.222 0.714 0.286 N 1.086 9 1.864 1.409 0.121 0.217 0.625 0.250 CB 0.932 ? 6 1.169 1.535 0.091 0.114 0.600 0.200 N 0.847 ? Z: 7 10.526 1.799 0.625 0.476 1.000 0.500 O 1.506 Z: 11 10.848 1.714 0.382 0.650 0.900 0.600 O 1.399 7 residues pruned to eliminate duplicates Z: 6 2.725 1.518 -0.075 0.616 0.800 0.600 CB 0.972 7 1.920 1.395 0.967 0.436 0.500 0.333 CB 0.611 ? Z: 13 2.601 1.416 0.532 0.105 0.667 0.167 CB 0.859 Z: 9 3.550 1.526 0.563 0.326 0.750 0.375 CB 0.849 Z: 6 2.942 1.530 0.739 0.352 0.600 0.400 O 0.967 Using tripeptides from previous cycle as seeds Z: 11 5.374 1.581 0.540 0.740 0.900 0.400 CB 0.625 Z: 7 3.760 1.590 0.902 0.608 0.500 0.333 CB 0.916 7 residues pruned to eliminate duplicates Z: 9 2.976 1.602 0.170 0.726 0.750 0.375 CB 0.610 9 residues pruned to eliminate duplicates Z: 11 9.670 1.863 0.327 0.581 0.800 0.500 CB 1.431 11 residues pruned to eliminate duplicates Z: 7 3.771 1.782 -0.197 0.808 0.667 0.333 CB 1.235 7 residues pruned to eliminate duplicates Z: 10 5.737 1.827 0.409 0.577 0.667 0.333 N 1.034 10 residues pruned to eliminate duplicates Z: 11 3.432 1.618 0.213 0.151 0.800 0.400 N 1.062 11 residues pruned to eliminate duplicates Z: 10 5.585 1.655 0.508 0.463 0.778 0.222 N 0.995 10 residues pruned to eliminate duplicates Z: 12 6.154 1.675 0.279 0.486 0.818 0.364 CB 1.074 12 residues pruned to eliminate duplicates Z: 8 3.454 1.754 0.516 0.345 0.714 0.571 CB 0.813 Z: 7 2.774 1.299 0.641 0.288 0.667 0.500 CB 1.011 Z: 11 8.673 1.764 0.373 0.718 0.900 0.500 CB 1.033 16 residues pruned to eliminate duplicates Z: 11 7.608 1.626 0.433 0.802 0.900 0.800 CB 0.882 11 residues pruned to eliminate duplicates Z: 11 4.903 1.881 0.286 0.541 0.700 0.400 CB 0.879 11 residues pruned to eliminate duplicates Z: 14 4.560 1.764 0.148 0.413 0.769 0.538 CB 0.889 14 residues pruned to eliminate duplicates Z: 8 4.715 1.979 0.448 0.424 0.714 0.286 CB 0.943 9 residues pruned to eliminate duplicates Z: 10 5.625 1.823 0.225 0.689 0.778 0.444 CB 0.908 9 residues pruned to eliminate duplicates Z: 7 11.018 2.087 0.457 0.719 0.833 0.667 CB 1.457 7 residues pruned to eliminate duplicates Z: 9 8.770 1.957 0.284 0.746 0.875 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 7 10.699 2.164 0.498 0.752 0.833 0.667 CB 1.291 7 residues pruned to eliminate duplicates Z: 9 12.495 1.940 0.620 0.671 0.875 0.375 CB 1.372 9 residues pruned to eliminate duplicates Z: 10 7.789 1.734 0.690 0.460 0.667 0.333 CB 1.385 10 residues pruned to eliminate duplicates Z: 10 8.488 1.687 0.727 0.396 0.778 0.333 N 1.395 10 residues pruned to eliminate duplicates Z: 12 9.110 1.690 0.943 0.615 0.818 0.636 CB 0.917 12 residues pruned to eliminate duplicates Z: 7 5.793 1.570 0.597 0.561 0.833 0.333 CB 1.066 7 residues pruned to eliminate duplicates Z: 7 3.102 1.857 0.193 0.284 0.500 0.167 CB 1.457 8 residues pruned to eliminate duplicates Z: 6 8.440 1.994 0.363 0.381 1.000 0.400 CB 1.576 5 residues pruned to eliminate duplicates Z: 6 3.052 1.580 0.588 0.548 0.800 0.400 CB 0.648 Z: 6 12.202 1.760 0.783 0.812 1.000 0.800 CB 1.326 7 residues pruned to eliminate duplicates Z: 8 12.751 1.625 0.892 0.801 0.857 0.857 N 1.406 6 residues pruned to eliminate duplicates Z: 8 9.844 1.604 0.732 0.745 0.857 0.571 O 1.255 8 residues pruned to eliminate duplicates Z: 7 9.322 1.707 0.631 0.767 0.833 0.667 O 1.294 7 residues pruned to eliminate duplicates Z: 7 4.408 1.585 0.671 0.377 0.667 0.167 O 1.162 7 residues pruned to eliminate duplicates Z: 11 4.505 1.528 0.610 0.268 0.800 0.400 CB 0.943 Z: 7 7.031 1.493 0.860 0.541 1.000 0.333 N 0.993 7 residues pruned to eliminate duplicates Z: 8 4.724 1.533 0.752 0.436 0.714 0.143 CB 0.994 9 residues pruned to eliminate duplicates Z: 6 3.615 1.822 -0.025 0.640 0.600 0.600 CB 1.331 Z: 8 20.427 1.952 0.773 0.827 1.000 0.714 CB 1.681 8 residues pruned to eliminate duplicates Z: 12 7.513 1.759 0.481 0.331 0.818 0.364 CB 1.279 7 residues pruned to eliminate duplicates Z: 8 21.218 1.967 0.947 0.865 1.000 0.857 CB 1.534 15 residues pruned to eliminate duplicates Z: 9 9.731 1.819 0.680 0.683 1.000 0.875 CB 0.952 9 residues pruned to eliminate duplicates Z: 9 14.131 1.782 0.851 0.735 0.875 0.500 N 1.401 9 residues pruned to eliminate duplicates Z: 9 9.130 1.881 0.704 0.673 0.625 0.625 N 1.374 9 residues pruned to eliminate duplicates Z: 12 9.047 1.820 0.457 0.495 0.727 0.455 N 1.421 12 residues pruned to eliminate duplicates Z: 6 7.401 1.716 0.954 0.608 0.600 0.400 O 1.486 6 residues pruned to eliminate duplicates Z: 6 2.486 1.674 0.427 0.294 0.600 0.200 CB 0.977 Z: 6 3.944 1.728 0.398 0.328 0.600 0.200 N 1.469 6 residues pruned to eliminate duplicates Z: 10 3.390 1.532 0.171 0.398 0.556 0.556 CB 1.263 8 residues pruned to eliminate duplicates Z: 7 6.269 1.734 0.363 0.365 0.833 0.333 CB 1.504 8 residues pruned to eliminate duplicates Z: 6 4.689 1.829 0.286 0.607 0.800 0.600 CB 1.007 5 residues pruned to eliminate duplicates Z: 7 3.258 1.490 0.073 0.542 0.833 0.667 O 0.958 7 residues pruned to eliminate duplicates Z: 9 5.883 1.634 0.263 0.451 0.875 0.125 CB 1.211 8 residues pruned to eliminate duplicates Z: 7 7.590 1.650 0.628 0.737 0.833 0.833 N 1.119 6 residues pruned to eliminate duplicates Z: 6 5.634 1.734 0.285 0.693 0.800 0.800 N 1.185 6 residues pruned to eliminate duplicates Z: 8 8.667 1.675 0.446 0.634 0.857 0.429 N 1.392 6 residues pruned to eliminate duplicates Z: 8 9.084 1.839 0.415 0.533 0.857 0.714 O 1.490 9 residues pruned to eliminate duplicates Z: 12 8.520 1.514 0.404 0.660 0.909 0.636 O 1.147 8 residues pruned to eliminate duplicates Z: 8 4.600 1.314 0.429 0.639 1.000 0.571 O 0.813 9 residues pruned to eliminate duplicates Z: 8 3.124 1.485 -0.030 0.566 0.857 0.571 CB 0.897 6 residues pruned to eliminate duplicates Z: 7 4.771 1.413 0.503 0.689 1.000 0.500 CB 0.771 7 residues pruned to eliminate duplicates Z: 15 15.059 2.024 0.460 0.502 0.929 0.714 CB 1.464 15 residues pruned to eliminate duplicates Z: 8 6.089 1.648 -0.041 0.722 1.000 0.714 O 1.191 8 residues pruned to eliminate duplicates Z: 18 4.590 1.842 0.169 0.285 0.647 0.412 CB 1.017 18 residues pruned to eliminate duplicates Z: 13 11.441 1.891 0.363 0.423 0.917 0.417 CB 1.516 13 residues pruned to eliminate duplicates Z: 16 8.345 1.835 0.479 0.317 0.800 0.333 CB 1.214 23 residues pruned to eliminate duplicates Z: 13 12.643 2.070 0.420 0.561 0.833 0.583 CB 1.404 13 residues pruned to eliminate duplicates Z: 10 11.835 2.067 0.744 0.460 0.889 0.444 CB 1.282 10 residues pruned to eliminate duplicates Z: 12 10.635 2.025 0.389 0.684 0.818 0.636 CB 1.177 Z: 11 14.666 1.990 0.668 0.764 0.900 0.600 CB 1.228 23 residues pruned to eliminate duplicates Z: 11 8.821 2.092 0.500 0.349 0.800 0.500 CB 1.310 11 residues pruned to eliminate duplicates Z: 13 11.352 2.084 0.428 0.352 0.833 0.417 CB 1.551 12 residues pruned to eliminate duplicates Z: 7 8.682 1.809 0.310 0.642 1.000 0.333 CB 1.310 5 residues pruned to eliminate duplicates Z: 8 5.337 1.606 0.220 0.533 0.714 0.429 CB 1.395 8 residues pruned to eliminate duplicates Z: 10 5.922 1.667 0.544 0.433 0.667 0.444 N 1.233 10 residues pruned to eliminate duplicates Z: 12 5.942 1.666 0.600 0.381 0.727 0.455 CB 1.049 11 residues pruned to eliminate duplicates Z: 10 10.763 1.841 0.364 0.724 0.778 0.556 CB 1.500 10 residues pruned to eliminate duplicates Z: 15 9.463 1.541 0.445 0.711 0.857 0.571 CB 1.094 24 residues pruned to eliminate duplicates Z: 13 12.040 1.604 0.552 0.760 1.000 0.750 CB 1.109 13 residues pruned to eliminate duplicates Z: 8 6.497 1.545 1.059 0.499 0.714 0.571 N 1.082 8 residues pruned to eliminate duplicates Z: 6 3.109 1.788 0.630 0.477 0.600 0.400 CB 0.814 6 residues pruned to eliminate duplicates Z: 13 4.698 1.764 0.076 0.332 0.750 0.417 CB 1.145 13 residues pruned to eliminate duplicates Z: 8 5.994 1.795 0.819 0.520 0.714 0.429 CB 0.952 8 residues pruned to eliminate duplicates Z: 8 11.798 1.802 0.715 0.591 1.000 0.714 CB 1.322 8 residues pruned to eliminate duplicates Z: 15 10.270 1.671 0.398 0.634 0.857 0.786 N 1.209 15 residues pruned to eliminate duplicates Z: 8 9.479 1.941 0.394 0.687 0.857 0.571 N 1.302 7 residues pruned to eliminate duplicates Z: 8 8.060 1.789 0.064 0.819 1.000 1.000 CB 1.212 8 residues pruned to eliminate duplicates Z: 8 8.415 1.917 -0.093 0.696 1.000 0.857 O 1.529 8 residues pruned to eliminate duplicates Z: 9 11.420 1.881 0.148 0.822 0.875 0.875 O 1.617 9 residues pruned to eliminate duplicates Z: 15 8.881 1.709 0.151 0.531 0.857 0.500 O 1.366 10 residues pruned to eliminate duplicates Z: 10 12.075 1.828 0.132 0.891 1.000 0.889 CB 1.399 10 residues pruned to eliminate duplicates Z: 14 10.134 1.770 0.336 0.486 0.923 0.692 O 1.307 15 residues pruned to eliminate duplicates Z: 11 7.534 1.746 -0.014 0.682 0.900 0.700 O 1.301 11 residues pruned to eliminate duplicates Z: 14 9.187 1.843 0.264 0.510 0.769 0.462 N 1.409 14 residues pruned to eliminate duplicates Z: 11 2.914 1.704 -0.068 0.161 0.700 0.400 N 1.255 11 residues pruned to eliminate duplicates Z: 9 11.258 1.971 0.132 0.676 1.000 0.500 N 1.517 Z: 7 9.612 1.931 0.204 0.643 1.000 0.667 CB 1.477 7 residues pruned to eliminate duplicates Z: 11 5.787 1.878 -0.150 0.324 0.900 0.400 N 1.545 11 residues pruned to eliminate duplicates Z: 9 6.660 2.018 -0.129 0.571 0.875 0.500 CB 1.429 9 residues pruned to eliminate duplicates Z: 11 8.717 1.846 0.251 0.590 0.800 0.600 N 1.369 10 residues pruned to eliminate duplicates Z: 8 12.146 2.000 0.276 0.745 0.857 0.429 O 1.686 9 residues pruned to eliminate duplicates Z: 9 8.190 1.611 0.415 0.645 0.875 0.625 N 1.269 9 residues pruned to eliminate duplicates Z: 6 5.620 1.557 0.816 0.507 0.800 0.800 N 1.104 Z: 9 9.724 1.751 0.516 0.700 0.875 0.750 O 1.233 6 residues pruned to eliminate duplicates Z: 7 5.569 1.837 -0.110 0.606 1.000 0.667 O 1.257 Z: 9 11.677 1.806 0.317 0.755 1.000 0.750 N 1.383 Z: 9 8.029 1.780 0.499 0.754 0.750 0.750 CB 1.131 9 residues pruned to eliminate duplicates Z: 10 8.737 1.825 0.322 0.593 0.778 0.778 N 1.420 26 residues pruned to eliminate duplicates Z: 6 10.235 1.996 0.228 0.790 1.000 0.800 O 1.448 8 residues pruned to eliminate duplicates Z: 6 14.198 1.971 0.645 0.829 1.000 1.000 CB 1.473 7 residues pruned to eliminate duplicates Z: 9 8.462 1.898 0.351 0.719 0.750 0.375 CB 1.276 8 residues pruned to eliminate duplicates Z: 9 12.162 1.919 0.449 0.665 0.875 0.625 CB 1.517 9 residues pruned to eliminate duplicates Z: 7 11.861 1.842 0.583 0.848 0.833 0.667 CB 1.479 7 residues pruned to eliminate duplicates Z: 13 7.147 1.589 0.481 0.526 0.750 0.333 CB 1.139 10 residues pruned to eliminate duplicates Z: 12 10.334 1.538 0.709 0.833 0.909 0.636 CB 0.978 9 residues pruned to eliminate duplicates Z: 13 10.680 1.567 0.557 0.822 0.833 0.667 CB 1.147 14 residues pruned to eliminate duplicates Z: 10 9.948 1.700 0.638 0.770 0.889 0.556 CB 1.055 11 residues pruned to eliminate duplicates Z: 6 2.524 1.296 0.476 0.293 0.800 0.800 N 0.929 Z: 8 3.462 1.509 0.055 0.317 0.857 0.429 CB 1.174 Z: 12 5.811 1.710 -0.138 0.654 0.909 0.727 CB 1.134 13 residues pruned to eliminate duplicates Z: 10 9.124 1.952 -0.019 0.771 1.000 0.778 CB 1.250 10 residues pruned to eliminate duplicates Z: 10 7.063 1.922 -0.140 0.827 1.000 0.889 CB 1.074 10 residues pruned to eliminate duplicates Z: 10 8.575 1.979 0.216 0.514 0.778 0.556 CB 1.506 10 residues pruned to eliminate duplicates Z: 9 6.004 1.849 0.484 0.385 0.750 0.250 CB 1.166 9 residues pruned to eliminate duplicates Z: 11 6.396 1.921 0.463 0.368 0.700 0.400 CB 1.185 11 residues pruned to eliminate duplicates Z: 11 6.170 1.870 0.128 0.392 0.800 0.300 CB 1.297 11 residues pruned to eliminate duplicates Z: 11 7.242 1.870 0.173 0.505 0.800 0.500 CB 1.300 11 residues pruned to eliminate duplicates Z: 10 7.814 1.964 0.250 0.527 0.778 0.556 CB 1.328 10 residues pruned to eliminate duplicates Z: 16 6.715 1.677 0.314 0.529 0.733 0.333 CB 1.043 16 residues pruned to eliminate duplicates Z: 8 4.351 1.472 0.594 0.197 0.857 0.286 N 1.173 8 residues pruned to eliminate duplicates Z: 6 6.692 1.870 0.219 0.459 1.000 0.600 N 1.369 6 residues pruned to eliminate duplicates Z: 10 8.718 1.768 0.474 0.450 0.778 0.444 CB 1.509 7 residues pruned to eliminate duplicates Z: 12 6.964 1.744 0.079 0.691 1.000 0.818 CB 0.937 6 residues pruned to eliminate duplicates Z: 7 7.322 1.813 0.247 0.702 1.000 0.833 CB 1.100 7 residues pruned to eliminate duplicates Z: 9 7.451 1.878 0.272 0.579 0.750 0.375 CB 1.363 9 residues pruned to eliminate duplicates Z: 11 6.395 1.679 0.613 0.411 0.700 0.400 N 1.171 10 residues pruned to eliminate duplicates Z: 12 16.646 1.803 0.536 0.787 1.000 0.636 CB 1.408 17 residues pruned to eliminate duplicates Z: 11 15.320 1.855 0.430 0.824 1.000 0.700 O 1.380 13 residues pruned to eliminate duplicates Z: 13 12.496 1.629 0.444 0.849 1.000 0.583 O 1.136 13 residues pruned to eliminate duplicates Z: 13 8.748 1.694 0.498 0.449 0.750 0.250 CB 1.398 13 residues pruned to eliminate duplicates Z: 8 11.712 1.967 0.631 0.526 0.857 0.286 O 1.569 Z: 10 8.517 1.867 0.097 0.668 0.889 0.444 CB 1.335 18 residues pruned to eliminate duplicates Z: 11 7.943 1.673 0.339 0.771 0.800 0.400 O 1.103 Z: 11 11.740 1.898 0.057 0.847 1.000 0.700 CB 1.374 22 residues pruned to eliminate duplicates Z: 8 3.579 1.672 0.095 0.456 0.857 0.571 CB 0.901 8 residues pruned to eliminate duplicates Z: 9 4.260 1.595 0.069 0.328 0.875 0.250 N 1.219 278 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 6 E: 6 F: 8 G: 6 H: 8 I: 6 J: 11 K: 8 L: 11 M: 7 N: 8 O: 10 P: 6 Q: 9 R: 9 S: 13 T: 16 U: 16 V: 15 W: 9 X: 9 Y: 11 Z: 17 Z: 10 Z: 12 Z: 8 CC for partial structure against native data = 14.06 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.418, Connect. = 0.577 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.603 for dens.mod. cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.643 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.652 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.659 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2529 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 620 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.661 1.716 0.807 0.867 0.875 0.875 N 1.302 B: 12 9.891 1.855 0.582 0.647 0.818 0.636 CB 1.083 C: 6 10.026 1.738 0.572 0.876 1.000 1.000 N 1.193 D: 7 7.150 1.798 0.318 0.851 0.833 0.833 O 1.094 E: 6 9.912 1.857 0.346 0.782 1.000 1.000 N 1.383 F: 6 13.779 1.858 0.769 0.831 1.000 0.800 N 1.409 5 residues pruned to eliminate duplicates G: 6 6.458 1.681 0.340 0.786 0.800 0.800 CB 1.246 H: 16 6.154 1.655 0.403 0.311 0.667 0.400 CB 1.265 9 residues pruned to eliminate duplicates I: 6 4.216 1.454 0.355 0.737 1.000 0.800 N 0.773 J: 8 8.404 1.638 0.515 0.721 0.857 0.714 CB 1.223 K: 6 8.120 1.816 0.641 0.590 0.800 0.600 CB 1.399 L: 8 14.126 1.822 0.776 0.749 0.857 0.571 N 1.542 9 residues pruned to eliminate duplicates M: 7 5.382 1.478 0.156 0.766 1.000 0.833 CB 1.017 N: 9 3.078 1.567 0.018 0.398 0.750 0.500 N 1.014 O: 7 8.622 1.900 0.590 0.866 1.000 0.833 CB 0.853 4 residues pruned to eliminate duplicates P: 6 3.222 1.781 0.494 0.297 0.600 0.400 CB 1.132 Q: 6 3.033 1.713 0.503 0.192 0.600 0.400 N 1.269 R: 7 6.478 1.782 0.761 0.590 0.833 0.500 CB 0.928 S: 6 5.029 1.576 0.308 0.611 0.800 0.800 O 1.227 T: 7 6.697 1.600 0.497 0.846 0.833 0.833 CB 1.017 U: 10 8.183 1.678 0.614 0.404 0.889 0.444 CB 1.253 9 residues pruned to eliminate duplicates V: 15 8.686 1.629 0.250 0.665 0.786 0.571 CB 1.246 6 1.271 1.614 0.486 0.300 0.800 0.600 CB 0.370 ? 6 1.867 1.363 -0.129 0.294 1.000 0.400 C 0.885 ? W: 9 9.752 1.782 0.265 0.830 1.000 0.875 CB 1.150 X: 7 11.879 1.780 0.559 0.749 1.000 0.667 CB 1.399 7 residues pruned to eliminate duplicates Y: 8 7.275 1.653 0.227 0.761 1.000 0.714 CB 1.074 Z: 9 6.636 1.654 0.656 0.575 0.875 0.625 CB 0.911 Z: 6 3.563 1.844 0.706 0.388 0.400 0.400 O 1.426 Z: 8 9.041 1.878 0.234 0.781 0.857 0.857 CB 1.343 Z: 7 2.451 1.857 0.505 0.175 0.667 0.167 CB 0.796 Z: 6 3.119 1.490 0.614 0.444 0.800 0.800 CB 0.768 Z: 6 10.001 1.724 0.356 0.850 1.000 1.000 O 1.417 Z: 7 2.997 1.572 0.224 0.342 0.667 0.500 N 1.132 6 1.754 1.342 0.837 0.324 0.400 0.400 N 0.965 ? Z: 9 2.626 1.538 0.318 0.252 0.750 0.625 CB 0.811 Z: 8 3.007 1.753 0.066 0.243 1.000 0.714 CB 0.819 Z: 7 7.742 1.581 0.337 0.873 0.833 0.833 CB 1.307 8 residues pruned to eliminate duplicates Z: 7 6.722 1.738 0.239 0.740 0.833 0.833 CB 1.233 Z: 9 7.194 1.702 0.335 0.483 1.000 0.500 CB 1.139 Z: 6 2.919 1.431 0.450 0.379 1.000 0.600 CB 0.716 Z: 6 6.141 1.578 0.369 0.716 0.800 0.400 O 1.307 5 residues pruned to eliminate duplicates Z: 10 4.889 1.562 0.273 0.281 0.778 0.444 N 1.350 Z: 8 7.323 1.563 0.234 0.858 1.000 0.857 N 1.057 8 residues pruned to eliminate duplicates Z: 6 6.394 1.661 0.286 0.680 0.800 0.600 O 1.418 Z: 8 3.818 1.463 0.782 0.522 0.571 0.571 N 0.948 Z: 10 6.841 1.775 0.518 0.282 0.778 0.444 N 1.392 Z: 6 12.822 1.974 0.605 0.855 1.000 0.800 N 1.336 7 residues pruned to eliminate duplicates Z: 11 8.611 1.713 0.205 0.793 1.000 0.800 CB 1.021 6 1.709 1.365 0.160 0.356 0.800 0.400 N 0.705 ? Z: 10 6.457 1.766 0.164 0.612 0.889 0.556 CB 1.059 8 residues pruned to eliminate duplicates Z: 9 7.084 1.717 0.096 0.778 1.000 0.750 CB 1.042 9 residues pruned to eliminate duplicates Z: 7 3.092 1.724 -0.073 0.792 1.000 0.667 CB 0.611 7 residues pruned to eliminate duplicates Z: 8 11.417 1.823 0.228 0.833 1.000 0.714 CB 1.446 8 residues pruned to eliminate duplicates Z: 10 3.665 1.416 0.795 0.161 0.667 0.556 N 1.090 Z: 10 2.194 1.566 0.668 0.056 0.667 0.222 CB 0.756 Z: 6 5.488 1.680 0.597 0.829 0.800 0.800 CB 0.860 Z: 10 5.712 1.526 0.539 0.530 0.889 0.556 CB 0.886 10 residues pruned to eliminate duplicates Z: 6 5.054 1.524 0.059 0.684 1.000 0.400 N 1.184 Z: 9 8.028 1.850 0.165 0.846 0.875 0.875 CB 1.118 9 residues pruned to eliminate duplicates Z: 13 4.404 1.535 0.316 0.207 0.750 0.417 O 1.188 Z: 11 2.535 1.508 0.225 0.302 0.700 0.400 CB 0.773 Z: 11 4.906 1.559 0.614 0.159 0.800 0.200 O 1.170 Z: 7 2.258 1.434 0.518 0.315 0.667 0.500 CB 0.780 Z: 9 3.583 1.671 0.156 0.422 0.625 0.375 CB 1.138 Z: 6 8.829 1.643 0.272 0.776 1.000 0.800 O 1.480 Z: 7 2.060 1.456 0.303 0.171 0.667 0.167 CB 0.990 7 2.000 1.277 0.172 0.377 0.667 0.333 O 0.932 ? Z: 7 3.293 1.536 0.147 0.462 0.667 0.667 CB 1.189 Z: 8 4.019 1.722 0.236 0.071 0.857 0.286 N 1.457 Z: 8 4.446 1.647 0.207 0.326 0.714 0.429 CB 1.432 6 1.082 1.565 0.477 0.255 0.600 0.600 CB 0.462 ? Z: 7 9.218 1.911 0.224 0.866 1.000 0.667 CB 1.178 6 1.906 1.524 0.603 0.297 0.600 0.600 CB 0.729 ? Z: 12 3.322 1.576 0.404 0.205 0.636 0.364 CB 1.008 Z: 10 8.886 1.726 0.483 0.794 0.889 0.778 CB 1.006 10 residues pruned to eliminate duplicates Z: 9 5.066 1.644 0.297 0.289 0.750 0.375 N 1.419 Z: 6 3.419 1.599 0.529 0.275 0.600 0.200 CB 1.344 Z: 6 5.217 1.674 0.208 0.585 0.800 0.400 CB 1.329 Z: 9 3.092 1.614 0.039 0.409 0.750 0.500 CB 0.956 6 1.699 1.393 -0.094 0.330 0.600 0.600 C 1.209 ? Z: 7 5.056 1.358 0.494 0.460 1.000 0.500 N 1.061 Z: 10 3.180 1.619 0.215 0.305 0.556 0.222 O 1.205 7 1.954 1.596 -0.099 0.354 0.833 0.500 CB 0.779 ? Z: 10 5.195 1.680 0.162 0.338 0.778 0.556 O 1.362 5 residues pruned to eliminate duplicates Z: 6 7.499 1.558 0.681 0.693 1.000 0.800 O 1.074 Z: 6 5.577 1.841 0.106 0.788 1.000 0.400 CB 0.951 Z: 7 4.363 1.558 0.538 0.370 0.833 0.333 CB 1.026 Z: 6 2.769 1.488 0.534 0.284 0.600 0.600 N 1.154 Z: 8 7.044 1.684 0.583 0.806 1.000 0.714 CB 0.764 15 residues pruned to eliminate duplicates Z: 6 2.860 1.495 0.337 0.185 1.000 0.200 N 0.934 6 residues pruned to eliminate duplicates Z: 7 3.366 1.709 0.642 0.247 0.500 0.333 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 4.895 1.794 0.139 0.779 1.000 0.600 CB 0.837 Z: 6 3.506 1.367 0.186 0.611 0.800 0.600 O 1.088 Z: 8 11.128 1.689 0.666 0.716 0.857 0.429 N 1.434 Z: 8 5.511 1.659 0.319 0.471 0.714 0.429 CB 1.373 Z: 6 2.988 1.573 0.211 0.339 0.800 0.400 CB 1.045 Z: 6 3.984 1.871 -0.071 0.441 0.800 0.600 CB 1.362 5 residues pruned to eliminate duplicates Z: 6 4.164 1.335 0.159 0.741 1.000 0.600 O 0.969 Z: 12 7.615 1.377 0.711 0.800 1.000 0.909 CB 0.749 13 residues pruned to eliminate duplicates Z: 7 8.013 1.734 0.037 0.825 1.000 0.833 N 1.373 7 residues pruned to eliminate duplicates Z: 7 5.796 1.426 0.971 0.725 0.667 0.667 CB 1.030 Z: 7 2.674 1.638 0.191 0.298 0.667 0.333 N 1.052 6 residues pruned to eliminate duplicates Z: 8 4.575 1.878 0.059 0.689 1.000 0.714 CB 0.731 Z: 6 4.111 1.623 0.458 0.748 0.800 0.800 CB 0.778 Z: 10 4.880 1.584 0.431 0.548 0.889 0.556 CB 0.770 Z: 6 3.122 1.468 0.235 0.296 0.800 0.600 N 1.210 6 1.135 1.304 0.110 0.299 0.600 0.400 CB 0.731 ? Z: 11 6.487 1.815 0.368 0.344 0.800 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 11 4.389 1.769 0.413 0.305 0.700 0.300 CB 0.985 9 residues pruned to eliminate duplicates Z: 8 2.477 1.769 0.241 0.778 0.857 0.571 CB 0.390 8 residues pruned to eliminate duplicates Z: 7 6.154 1.337 0.645 0.669 1.000 0.500 O 0.977 8 1.344 1.371 -0.162 0.306 0.571 0.429 O 0.960 ? 6 1.581 1.418 0.359 0.290 0.600 0.600 CB 0.774 ? Z: 7 2.608 1.480 0.285 0.347 0.667 0.333 CB 0.992 Z: 9 4.245 1.661 0.525 0.299 0.625 0.125 N 1.186 Z: 7 2.448 1.356 0.516 0.275 0.667 0.667 CB 0.941 6 1.137 1.141 0.045 0.264 0.800 0.400 CA 0.697 ? 7 1.970 1.431 0.194 0.222 0.667 0.167 N 0.978 ? 7 1.986 1.447 0.108 0.242 0.667 0.333 N 1.023 ? Z: 7 2.351 1.117 0.215 0.498 0.833 0.667 CB 0.851 6 1.376 1.181 0.609 0.398 0.600 0.400 CB 0.601 ? Z: 8 2.148 1.534 0.108 0.281 0.714 0.286 CB 0.856 6 residues pruned to eliminate duplicates Z: 9 4.073 1.698 0.013 0.366 0.750 0.750 N 1.288 Z: 8 4.811 1.614 0.509 0.404 0.857 0.714 CB 0.963 4 residues pruned to eliminate duplicates Z: 10 6.607 1.731 0.163 0.375 0.889 0.667 O 1.407 Z: 12 5.244 1.479 0.614 0.297 0.818 0.364 CB 1.016 8 1.452 1.237 0.552 0.120 0.571 0.286 N 0.806 ? Z: 12 4.519 1.528 0.432 0.226 0.909 0.545 N 0.944 Z: 6 3.266 1.439 0.348 0.428 1.000 0.600 N 0.811 Z: 9 6.335 1.373 0.621 0.434 1.000 0.625 CB 1.076 Z: 6 2.913 1.345 0.390 0.412 0.800 0.600 CB 0.955 Z: 13 8.704 1.608 0.422 0.499 0.833 0.333 CB 1.320 Z: 11 2.784 1.573 0.400 0.155 0.500 0.400 CB 1.220 Z: 7 3.737 1.661 0.266 0.374 0.667 0.333 CB 1.245 Z: 8 3.219 1.812 -0.112 0.330 0.857 0.571 N 1.063 8 residues pruned to eliminate duplicates Z: 8 3.165 1.328 0.456 0.214 0.714 0.429 CB 1.214 Z: 7 5.954 1.981 0.001 0.540 0.833 0.500 N 1.415 4 residues pruned to eliminate duplicates Z: 8 4.263 1.482 1.242 0.496 0.429 0.429 N 1.136 Z: 6 3.148 1.438 0.578 0.305 0.600 0.200 O 1.284 Z: 12 8.856 1.754 0.350 0.711 0.818 0.636 CB 1.137 22 residues pruned to eliminate duplicates 7 1.769 1.434 0.193 0.337 0.500 0.500 N 1.009 ? Z: 6 2.941 1.461 -0.349 0.813 1.000 0.800 O 1.053 Z: 12 12.903 1.786 0.671 0.670 0.909 0.455 N 1.226 12 residues pruned to eliminate duplicates Z: 10 4.304 1.459 0.663 0.384 0.667 0.333 CB 1.003 6 1.988 1.326 0.333 0.299 0.600 0.400 O 1.049 ? Z: 6 2.651 1.554 0.222 0.407 0.800 0.600 CB 0.860 Z: 6 3.763 1.528 0.882 0.340 0.600 0.400 O 1.161 Z: 7 4.794 1.791 0.142 0.413 0.833 0.500 N 1.258 8 residues pruned to eliminate duplicates Z: 6 5.268 1.440 0.581 0.444 1.000 0.600 N 1.097 Z: 6 2.652 1.395 0.296 0.313 0.800 0.400 CB 1.008 Z: 9 2.384 1.409 0.033 0.440 0.750 0.625 CB 0.822 6 1.778 1.373 0.469 0.289 0.400 0.400 O 1.251 ? Z: 7 3.884 1.613 0.375 0.368 0.667 0.333 CB 1.234 Z: 15 4.596 1.627 0.626 0.164 0.571 0.143 CB 1.225 Z: 8 6.478 1.798 0.057 0.791 1.000 0.714 O 0.997 8 residues pruned to eliminate duplicates Z: 11 6.768 1.677 0.169 0.429 0.900 0.600 N 1.306 Z: 15 4.056 1.515 0.511 0.216 0.643 0.357 N 1.029 Z: 6 4.849 1.158 0.546 0.778 1.000 1.000 O 0.948 Z: 8 3.547 1.647 -0.366 0.623 1.000 0.714 CB 1.144 Z: 8 2.438 1.326 0.182 0.210 0.857 0.286 O 0.967 Z: 6 2.155 1.631 0.302 0.279 0.800 0.600 CB 0.728 Z: 14 8.078 1.596 0.441 0.520 0.846 0.462 N 1.129 14 residues pruned to eliminate duplicates Z: 10 3.495 1.968 0.062 0.299 0.556 0.444 CB 1.255 10 residues pruned to eliminate duplicates Z: 7 2.431 1.206 0.173 0.314 0.833 0.333 N 1.035 Using tripeptides from previous cycle as seeds Z: 6 3.093 1.595 -0.167 0.478 1.000 0.800 CB 1.065 Z: 8 12.027 1.929 0.439 0.778 0.857 0.714 O 1.496 8 residues pruned to eliminate duplicates Z: 11 16.192 1.734 0.671 0.769 1.000 0.700 O 1.393 11 residues pruned to eliminate duplicates Z: 12 12.021 1.786 0.420 0.749 0.909 0.818 CB 1.259 20 residues pruned to eliminate duplicates Z: 12 10.073 1.735 0.180 0.705 1.000 0.727 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 10.918 1.787 0.495 0.552 0.818 0.455 CB 1.432 12 residues pruned to eliminate duplicates Z: 9 21.201 1.982 0.974 0.791 1.000 0.500 CB 1.484 9 residues pruned to eliminate duplicates Z: 8 9.284 1.765 0.602 0.435 1.000 0.571 CB 1.327 8 residues pruned to eliminate duplicates Z: 11 8.008 1.708 0.635 0.568 0.800 0.400 CB 1.061 11 residues pruned to eliminate duplicates Z: 10 7.039 1.639 0.704 0.383 0.778 0.111 CB 1.223 10 residues pruned to eliminate duplicates Z: 6 2.184 1.412 -0.091 0.313 1.000 0.400 O 0.935 6 residues pruned to eliminate duplicates Z: 15 2.693 1.601 0.212 0.090 0.571 0.143 CB 1.101 9 residues pruned to eliminate duplicates Z: 9 5.562 1.813 0.175 0.677 0.875 0.875 CB 0.896 Z: 9 8.416 1.860 0.252 0.719 0.750 0.500 CB 1.397 9 residues pruned to eliminate duplicates Z: 10 7.575 1.836 0.550 0.572 0.667 0.444 CB 1.242 17 residues pruned to eliminate duplicates Z: 8 9.003 1.738 0.582 0.757 0.857 0.714 CB 1.148 8 residues pruned to eliminate duplicates Z: 6 5.966 1.803 0.407 0.509 1.000 0.600 CB 1.043 5 residues pruned to eliminate duplicates Z: 6 5.728 1.868 0.377 0.420 0.800 0.600 N 1.352 6 residues pruned to eliminate duplicates Z: 8 9.976 1.983 0.605 0.662 0.857 0.714 CB 1.189 11 residues pruned to eliminate duplicates Z: 6 7.857 1.648 0.692 0.411 1.000 0.800 CB 1.383 Z: 6 3.229 1.335 0.639 0.296 0.800 0.400 CA 1.036 6 residues pruned to eliminate duplicates Z: 6 5.000 1.979 0.311 0.460 0.600 0.600 CB 1.495 6 residues pruned to eliminate duplicates Z: 9 3.479 1.700 0.401 0.273 0.625 0.500 CB 1.070 Z: 7 2.381 1.211 0.207 0.558 1.000 0.500 CB 0.629 5 residues pruned to eliminate duplicates Z: 10 6.501 1.654 0.297 0.605 0.889 0.444 O 1.028 Z: 6 5.903 1.877 0.469 0.512 0.800 0.200 CB 1.183 6 residues pruned to eliminate duplicates 7 0.225 1.655 0.237 0.576 0.833 0.500 CB 0.050 ? Z: 9 8.356 1.908 0.251 0.703 0.875 0.750 CB 1.176 14 residues pruned to eliminate duplicates Z: 9 5.843 1.918 0.440 0.662 0.750 0.500 CB 0.858 9 residues pruned to eliminate duplicates Z: 12 8.546 1.834 0.661 0.459 0.818 0.182 CB 1.078 12 residues pruned to eliminate duplicates Z: 6 3.576 1.643 0.915 0.462 0.800 0.200 CB 0.660 Z: 10 8.891 1.861 0.646 0.653 0.667 0.444 CB 1.259 16 residues pruned to eliminate duplicates Z: 7 8.859 1.993 0.420 0.387 1.000 0.500 CB 1.441 Z: 7 8.115 1.731 0.548 0.538 0.833 0.500 CB 1.430 7 residues pruned to eliminate duplicates Z: 11 8.227 1.797 0.549 0.356 0.900 0.500 CB 1.214 8 residues pruned to eliminate duplicates Z: 7 7.410 1.808 0.333 0.768 0.667 0.333 O 1.486 Z: 9 8.351 1.509 0.590 0.761 0.750 0.750 N 1.301 7 residues pruned to eliminate duplicates Z: 6 7.390 1.859 0.566 0.696 0.600 0.600 CB 1.582 6 residues pruned to eliminate duplicates Z: 8 5.501 1.636 0.851 0.544 0.571 0.286 N 1.151 8 residues pruned to eliminate duplicates Z: 6 2.176 1.344 0.633 0.242 0.600 0.200 N 0.996 6 residues pruned to eliminate duplicates Z: 6 5.341 1.666 0.732 0.541 0.600 0.000 CB 1.325 8 residues pruned to eliminate duplicates Z: 6 6.306 1.904 0.397 0.492 0.800 0.600 CB 1.335 Z: 8 8.895 1.647 0.752 0.559 0.857 0.571 CB 1.283 Z: 8 4.303 1.572 0.402 0.414 0.714 0.286 O 1.130 8 residues pruned to eliminate duplicates Z: 10 8.291 1.687 0.372 0.472 0.889 0.444 CB 1.382 Z: 6 6.328 1.810 0.503 0.562 0.800 0.600 CB 1.224 28 residues pruned to eliminate duplicates Z: 6 6.860 1.790 0.354 0.672 0.800 0.600 CB 1.350 Z: 7 13.803 1.926 0.536 0.727 1.000 0.833 CB 1.553 Z: 16 11.325 1.761 0.545 0.462 0.800 0.533 CB 1.397 26 residues pruned to eliminate duplicates Z: 8 12.941 1.791 0.630 0.782 0.857 0.571 N 1.525 8 residues pruned to eliminate duplicates Z: 12 14.430 1.737 0.764 0.605 1.000 0.545 CB 1.285 12 residues pruned to eliminate duplicates Z: 12 10.460 1.767 0.775 0.622 0.727 0.545 CB 1.233 12 residues pruned to eliminate duplicates Z: 14 12.253 1.716 0.743 0.552 0.769 0.692 N 1.404 14 residues pruned to eliminate duplicates Z: 11 14.278 1.702 0.805 0.654 0.900 0.700 CB 1.415 11 residues pruned to eliminate duplicates Z: 12 5.946 1.627 0.287 0.397 0.909 0.455 CB 1.049 8 residues pruned to eliminate duplicates Z: 7 7.616 1.857 0.519 0.377 0.833 0.500 CB 1.508 9 residues pruned to eliminate duplicates Z: 7 6.336 1.870 0.228 0.633 0.833 0.500 CB 1.193 8 residues pruned to eliminate duplicates Z: 7 13.341 1.871 0.777 0.846 0.833 0.833 N 1.460 7 residues pruned to eliminate duplicates Z: 7 7.854 1.879 0.322 0.534 0.833 0.500 N 1.497 7 residues pruned to eliminate duplicates Z: 8 8.461 1.709 0.409 0.576 0.857 0.857 N 1.441 8 residues pruned to eliminate duplicates Z: 13 9.290 1.584 0.469 0.485 0.917 0.500 O 1.276 8 residues pruned to eliminate duplicates Z: 10 9.924 1.831 0.293 0.657 1.000 0.889 O 1.208 10 residues pruned to eliminate duplicates Z: 10 9.751 1.858 0.376 0.571 0.778 0.778 O 1.527 10 residues pruned to eliminate duplicates Z: 8 3.959 1.692 0.026 0.482 0.857 0.571 CB 1.024 6 residues pruned to eliminate duplicates Z: 6 4.031 1.657 0.094 0.622 0.800 0.400 O 1.108 6 residues pruned to eliminate duplicates Z: 10 3.845 1.667 0.423 0.312 0.556 0.333 CB 1.198 10 residues pruned to eliminate duplicates Z: 15 7.503 2.038 0.280 0.307 0.714 0.357 CB 1.334 Z: 7 7.277 1.595 0.513 0.718 1.000 0.500 O 1.010 7 residues pruned to eliminate duplicates Z: 13 15.770 1.938 0.819 0.531 0.917 0.417 CB 1.367 31 residues pruned to eliminate duplicates Z: 13 9.335 1.796 0.366 0.577 0.833 0.417 CB 1.225 13 residues pruned to eliminate duplicates Z: 9 6.609 1.989 0.380 0.401 0.625 0.250 O 1.512 9 residues pruned to eliminate duplicates Z: 10 4.366 1.970 0.266 0.347 0.556 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 8 9.788 2.055 0.367 0.495 1.000 0.571 CB 1.323 8 residues pruned to eliminate duplicates Z: 14 7.354 1.953 0.425 0.292 0.769 0.231 CB 1.203 14 residues pruned to eliminate duplicates Z: 12 9.113 2.083 0.519 0.401 0.818 0.455 CB 1.179 12 residues pruned to eliminate duplicates Z: 12 10.266 2.081 0.429 0.368 0.818 0.455 CB 1.466 12 residues pruned to eliminate duplicates Z: 13 8.402 1.953 0.471 0.351 0.750 0.333 CB 1.323 13 residues pruned to eliminate duplicates Z: 16 7.537 1.883 0.506 0.253 0.800 0.267 CB 1.140 13 residues pruned to eliminate duplicates Z: 6 5.213 1.796 -0.271 0.750 1.000 0.600 CB 1.425 6 residues pruned to eliminate duplicates Z: 13 5.609 1.686 0.178 0.342 0.833 0.333 CB 1.163 8 residues pruned to eliminate duplicates Z: 6 6.690 1.754 0.101 0.684 1.000 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 10 6.395 1.788 0.328 0.370 0.667 0.222 N 1.548 10 residues pruned to eliminate duplicates Z: 8 5.855 1.763 0.276 0.519 0.714 0.429 N 1.351 8 residues pruned to eliminate duplicates Z: 11 9.802 1.909 0.365 0.644 0.800 0.500 CB 1.301 11 residues pruned to eliminate duplicates Z: 9 5.502 1.727 0.372 0.541 0.750 0.375 CB 1.052 9 residues pruned to eliminate duplicates Z: 9 6.760 1.745 0.159 0.699 0.875 0.625 CB 1.126 9 residues pruned to eliminate duplicates Z: 14 7.273 1.702 0.323 0.546 0.769 0.462 CB 1.113 14 residues pruned to eliminate duplicates Z: 12 8.525 1.707 0.443 0.447 0.909 0.545 CB 1.212 Z: 6 5.927 1.777 0.315 0.681 0.800 0.600 N 1.201 7 residues pruned to eliminate duplicates Z: 13 8.730 1.702 0.685 0.768 0.917 0.667 CB 0.756 12 residues pruned to eliminate duplicates Z: 8 3.256 1.692 -0.032 0.373 0.714 0.429 CB 1.205 8 residues pruned to eliminate duplicates Z: 8 5.435 1.571 0.403 0.419 0.857 0.571 N 1.183 Z: 10 7.976 1.911 0.534 0.495 0.556 0.556 O 1.642 Z: 8 12.563 1.917 0.210 0.804 1.000 0.857 CB 1.570 11 residues pruned to eliminate duplicates Z: 11 12.013 1.788 0.249 0.811 1.000 0.700 CB 1.298 8 residues pruned to eliminate duplicates Z: 12 11.704 1.679 0.253 0.785 1.000 0.909 CB 1.306 11 residues pruned to eliminate duplicates Z: 11 8.433 1.806 0.139 0.721 0.900 0.600 CB 1.180 11 residues pruned to eliminate duplicates Z: 16 6.864 1.749 0.468 0.315 0.667 0.400 CB 1.271 12 residues pruned to eliminate duplicates Z: 10 12.173 1.912 0.285 0.594 1.000 0.667 O 1.510 10 residues pruned to eliminate duplicates Z: 7 3.162 1.633 0.204 0.348 0.667 0.500 N 1.161 7 residues pruned to eliminate duplicates Z: 15 7.941 1.816 0.297 0.424 0.786 0.286 CB 1.241 15 residues pruned to eliminate duplicates Z: 8 8.581 1.787 0.557 0.679 1.000 0.571 N 0.989 8 residues pruned to eliminate duplicates Z: 9 6.314 1.931 -0.197 0.635 1.000 0.500 N 1.270 19 residues pruned to eliminate duplicates Z: 6 9.340 2.133 0.075 0.577 1.000 0.800 N 1.692 6 residues pruned to eliminate duplicates Z: 10 8.405 1.869 0.093 0.600 0.889 0.333 N 1.404 10 residues pruned to eliminate duplicates Z: 8 13.584 2.023 0.180 0.743 1.000 0.571 CB 1.729 8 residues pruned to eliminate duplicates Z: 7 8.269 2.118 -0.131 0.689 1.000 0.833 N 1.543 7 residues pruned to eliminate duplicates Z: 12 6.794 1.822 0.071 0.530 0.818 0.455 N 1.246 12 residues pruned to eliminate duplicates Z: 9 7.828 1.828 0.292 0.488 0.750 0.500 CB 1.581 11 residues pruned to eliminate duplicates Z: 8 13.377 1.992 0.193 0.769 1.000 0.857 O 1.678 8 residues pruned to eliminate duplicates Z: 9 6.836 1.818 0.129 0.624 0.750 0.625 CB 1.397 9 residues pruned to eliminate duplicates Z: 9 7.831 1.863 0.394 0.560 0.750 0.625 N 1.342 9 residues pruned to eliminate duplicates Z: 8 11.786 1.981 0.306 0.702 1.000 0.714 CB 1.433 10 residues pruned to eliminate duplicates Z: 7 10.824 1.924 0.122 0.814 1.000 0.667 N 1.558 7 residues pruned to eliminate duplicates Z: 7 15.687 1.995 0.549 0.842 1.000 0.833 N 1.544 8 residues pruned to eliminate duplicates Z: 7 8.589 2.065 0.166 0.773 0.833 0.833 CB 1.372 11 residues pruned to eliminate duplicates Z: 9 8.622 1.994 -0.054 0.715 1.000 0.625 CB 1.330 12 residues pruned to eliminate duplicates Z: 9 7.143 1.802 0.262 0.693 0.875 0.375 CB 1.064 10 residues pruned to eliminate duplicates Z: 11 4.888 1.704 0.116 0.636 0.800 0.500 CB 0.894 9 residues pruned to eliminate duplicates Z: 7 3.817 1.935 0.021 0.583 0.833 0.333 CB 0.874 7 residues pruned to eliminate duplicates Z: 18 9.299 1.539 0.466 0.524 0.941 0.529 CB 1.038 10 residues pruned to eliminate duplicates Z: 6 5.251 1.608 0.825 0.725 1.000 0.800 CB 0.653 5 residues pruned to eliminate duplicates Z: 9 5.995 1.458 0.499 0.707 0.875 0.625 CB 0.919 9 residues pruned to eliminate duplicates Z: 11 12.545 1.856 0.568 0.802 0.900 0.600 CB 1.164 12 residues pruned to eliminate duplicates Z: 8 4.375 1.706 0.252 0.298 0.714 0.571 N 1.358 Z: 14 7.174 1.727 0.032 0.599 0.923 0.692 CB 1.101 14 residues pruned to eliminate duplicates Z: 11 8.526 1.810 0.022 0.669 1.000 0.500 CB 1.246 11 residues pruned to eliminate duplicates Z: 7 4.077 1.665 0.102 0.494 0.833 0.667 N 1.095 7 residues pruned to eliminate duplicates Z: 9 2.863 1.740 -0.198 0.550 0.750 0.625 CB 0.922 9 residues pruned to eliminate duplicates Z: 9 8.585 1.929 0.415 0.560 0.750 0.625 CB 1.399 9 residues pruned to eliminate duplicates Z: 21 8.216 1.720 0.249 0.419 0.700 0.400 CB 1.330 21 residues pruned to eliminate duplicates Z: 11 7.750 1.909 0.383 0.466 0.800 0.600 CB 1.201 11 residues pruned to eliminate duplicates Z: 8 5.313 1.854 -0.094 0.797 1.000 1.000 CB 0.921 8 residues pruned to eliminate duplicates Z: 11 8.113 1.855 0.437 0.500 0.800 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 9 9.253 2.030 0.124 0.609 0.875 0.500 CB 1.477 9 residues pruned to eliminate duplicates Z: 11 8.555 1.854 0.300 0.603 0.900 0.400 CB 1.131 11 residues pruned to eliminate duplicates Z: 8 7.532 1.914 0.290 0.461 0.857 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 8 4.251 1.919 0.216 0.383 0.571 0.286 N 1.364 8 residues pruned to eliminate duplicates Z: 7 5.161 2.037 0.098 0.389 0.667 0.333 O 1.589 Z: 6 7.349 1.841 0.608 0.685 0.800 0.600 O 1.172 Z: 12 14.147 1.886 0.249 0.815 1.000 0.818 CB 1.378 6 residues pruned to eliminate duplicates Z: 14 3.898 1.549 0.113 0.376 0.615 0.385 CB 1.164 14 residues pruned to eliminate duplicates Z: 12 4.181 1.733 -0.081 0.500 0.727 0.364 CB 1.088 12 residues pruned to eliminate duplicates Z: 11 5.258 1.720 0.348 0.522 0.800 0.400 CB 0.877 11 residues pruned to eliminate duplicates Z: 7 6.786 1.869 0.041 0.635 1.000 0.500 N 1.255 7 residues pruned to eliminate duplicates Z: 11 7.548 1.746 0.288 0.506 0.800 0.500 CB 1.319 11 residues pruned to eliminate duplicates Z: 11 5.979 1.841 0.065 0.279 0.900 0.300 O 1.375 11 residues pruned to eliminate duplicates Z: 21 6.758 1.708 0.264 0.254 0.700 0.350 CB 1.327 21 residues pruned to eliminate duplicates Z: 7 7.488 1.836 0.502 0.491 1.000 0.500 N 1.119 8 residues pruned to eliminate duplicates Z: 6 4.045 1.840 0.368 0.215 0.800 0.400 O 1.256 5 residues pruned to eliminate duplicates Z: 6 5.118 1.556 0.274 0.412 1.000 0.600 CB 1.267 6 residues pruned to eliminate duplicates Z: 8 6.887 1.873 0.155 0.436 0.857 0.429 N 1.501 8 residues pruned to eliminate duplicates Z: 8 7.596 1.861 0.353 0.459 0.857 0.286 N 1.387 8 residues pruned to eliminate duplicates 257 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 9 E: 8 F: 6 G: 6 H: 12 I: 8 J: 6 K: 11 L: 6 M: 7 N: 8 O: 6 P: 16 Q: 9 R: 14 S: 18 T: 15 U: 11 V: 7 W: 18 X: 6 Y: 12 Z: 9 Z: 8 CC for partial structure against native data = 12.85 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.422, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.487, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.546, Connect. = 0.642 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.653 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.659 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2512 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 622 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.940 1.848 0.371 0.793 1.000 0.800 CB 1.220 B: 8 6.193 1.769 -0.050 0.677 1.000 0.571 O 1.184 C: 10 4.876 1.631 0.019 0.636 0.667 0.556 CB 1.291 D: 6 4.773 1.682 0.264 0.788 0.800 0.800 O 0.974 E: 7 8.508 1.692 0.658 0.805 0.833 0.667 N 1.138 F: 7 4.679 1.425 0.589 0.722 0.833 0.500 CB 0.829 G: 6 12.743 1.699 0.996 0.828 1.000 0.600 N 1.265 H: 9 2.272 1.320 0.367 0.190 0.750 0.375 CB 0.860 I: 6 10.662 1.978 0.208 0.859 1.000 0.800 CB 1.468 J: 6 5.352 1.608 0.540 0.442 0.800 0.400 N 1.283 K: 7 5.861 1.739 0.260 0.791 1.000 0.667 CB 0.846 L: 11 8.480 1.928 0.276 0.789 0.900 0.800 CB 0.939 M: 9 6.860 1.883 0.237 0.773 0.875 0.625 CB 0.935 N: 9 6.597 1.733 0.692 0.655 0.750 0.625 CB 0.918 O: 11 4.726 1.529 0.645 0.361 0.700 0.700 N 0.986 P: 10 3.537 1.611 0.237 0.306 0.556 0.333 N 1.321 Q: 6 4.086 1.882 0.489 0.290 0.600 0.400 CB 1.377 R: 7 7.333 1.530 0.556 0.797 0.833 0.833 O 1.163 7 residues pruned to eliminate duplicates S: 11 9.232 1.509 0.355 0.832 0.900 0.700 O 1.192 T: 6 5.169 2.015 0.050 0.722 1.000 0.600 CB 0.894 U: 6 3.709 1.884 0.275 0.484 0.800 0.600 CB 0.876 V: 9 7.995 1.942 0.147 0.757 1.000 0.375 CB 1.010 W: 8 5.769 1.852 0.545 0.346 0.714 0.429 CB 1.261 X: 10 6.102 1.680 0.537 0.731 0.889 0.556 CB 0.720 Y: 7 3.495 1.623 0.181 0.334 0.667 0.333 CB 1.340 6 1.451 1.781 -0.119 0.313 0.800 0.400 CB 0.635 ? Z: 11 10.462 1.831 0.217 0.777 0.900 0.800 CB 1.291 Z: 7 3.058 1.695 0.507 0.236 0.500 0.500 CB 1.328 Z: 17 8.515 1.842 0.315 0.477 0.688 0.375 CB 1.309 6 residues pruned to eliminate duplicates Z: 11 3.257 1.714 0.016 0.381 0.700 0.300 CB 0.959 Z: 6 3.152 1.617 0.555 0.462 0.600 0.600 CB 0.971 Z: 8 11.042 1.771 0.474 0.703 1.000 0.714 N 1.329 6 residues pruned to eliminate duplicates Z: 10 13.143 1.683 0.771 0.824 0.778 0.556 CB 1.427 Z: 7 7.553 1.641 0.278 0.854 1.000 0.833 N 1.086 Z: 6 3.283 1.652 -0.024 0.458 1.000 0.400 N 0.951 Z: 6 7.577 1.648 0.514 0.798 1.000 0.600 CB 1.046 Z: 10 5.775 1.747 0.419 0.447 0.889 0.444 CB 0.923 Z: 10 4.281 1.617 0.380 0.248 0.778 0.222 CB 1.099 Z: 8 5.637 1.959 0.238 0.808 1.000 0.714 CB 0.671 8 residues pruned to eliminate duplicates Z: 6 10.231 1.805 0.417 0.781 1.000 0.800 CB 1.397 Z: 9 2.789 1.472 0.235 0.402 0.750 0.375 CB 0.802 Z: 8 2.550 1.625 0.431 0.212 0.571 0.429 CB 1.019 Z: 6 4.501 1.705 0.212 0.375 0.800 0.400 CA 1.391 6 1.789 1.709 0.530 0.294 0.600 0.600 CB 0.642 ? Z: 8 4.477 1.640 0.642 0.217 0.714 0.429 CB 1.227 Z: 6 2.874 1.668 -0.075 0.374 0.800 0.600 N 1.191 Z: 8 6.604 1.826 -0.080 0.608 1.000 0.571 CB 1.342 Z: 7 8.998 1.945 0.596 0.743 0.667 0.667 CB 1.429 8 residues pruned to eliminate duplicates Z: 20 4.746 1.528 0.370 0.261 0.737 0.526 CB 0.928 13 residues pruned to eliminate duplicates 6 1.642 1.567 0.030 0.372 0.600 0.400 CB 0.870 ? Z: 6 3.193 1.479 -0.033 0.534 1.000 0.600 CB 0.966 Z: 8 8.386 1.650 0.250 0.684 1.000 0.571 N 1.298 6 residues pruned to eliminate duplicates Z: 6 3.694 1.524 0.664 0.694 0.800 0.600 CB 0.682 Z: 6 6.146 1.804 0.091 0.638 1.000 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 7 5.765 1.882 0.194 0.772 0.667 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 6 2.645 1.597 0.624 0.455 0.400 0.400 CB 1.193 Z: 7 4.880 1.936 0.049 0.460 0.833 0.667 CB 1.226 Z: 6 4.146 1.437 0.572 0.409 0.800 0.400 N 1.129 Z: 7 6.790 1.756 0.145 0.814 1.000 1.000 CB 1.049 7 residues pruned to eliminate duplicates Z: 9 4.619 1.656 0.395 0.483 0.875 0.500 CB 0.822 Z: 9 9.839 1.686 0.471 0.756 1.000 0.625 CB 1.117 Z: 6 4.857 1.349 0.365 0.864 1.000 0.600 N 0.865 Z: 6 6.528 1.897 0.451 0.376 0.800 0.600 N 1.514 Z: 14 8.801 1.742 0.279 0.514 0.846 0.385 N 1.278 14 residues pruned to eliminate duplicates Z: 13 9.618 1.665 0.767 0.555 0.750 0.667 N 1.193 13 residues pruned to eliminate duplicates 6 1.892 1.222 0.723 0.648 1.000 0.800 CB 0.350 ? Z: 6 3.298 1.538 0.847 0.270 0.600 0.400 N 1.123 Z: 9 6.148 1.564 0.863 0.707 1.000 0.875 CB 0.618 Z: 8 3.786 1.692 0.290 0.304 0.571 0.429 CB 1.427 Z: 6 5.273 1.589 0.263 0.575 1.000 0.400 N 1.093 Z: 20 6.790 1.685 0.217 0.257 0.842 0.368 CB 1.191 24 residues pruned to eliminate duplicates Z: 8 3.936 1.313 0.964 0.377 0.714 0.286 CB 0.921 Z: 10 4.420 1.760 0.270 0.166 0.889 0.556 CB 1.113 Z: 6 2.741 1.442 0.173 0.369 0.800 0.400 O 1.043 6 1.655 1.532 0.445 0.291 0.800 0.600 CB 0.528 ? Z: 9 6.600 1.699 0.300 0.406 0.875 0.375 CB 1.332 9 residues pruned to eliminate duplicates Z: 11 9.053 1.591 0.286 0.830 1.000 0.500 O 1.052 Z: 7 7.540 1.632 0.356 0.822 0.833 0.667 CB 1.262 Z: 6 2.990 1.504 0.619 0.398 0.800 0.200 CB 0.764 8 residues pruned to eliminate duplicates Z: 9 2.497 1.588 0.279 0.152 0.625 0.125 O 1.067 8 residues pruned to eliminate duplicates Z: 16 3.942 1.585 0.248 0.248 0.600 0.400 CB 1.147 24 residues pruned to eliminate duplicates Z: 7 3.747 1.575 0.276 0.400 0.833 0.667 CB 1.015 Z: 6 5.033 1.509 0.408 0.638 0.800 0.800 O 1.164 Z: 7 2.839 1.539 -0.049 0.301 0.833 0.333 O 1.186 9 1.723 1.362 0.544 0.308 0.500 0.375 CB 0.717 ? Z: 11 3.285 1.316 0.454 0.360 0.800 0.400 CB 0.789 Z: 10 12.460 1.877 0.609 0.654 0.889 0.444 CB 1.340 9 residues pruned to eliminate duplicates Z: 8 2.085 1.581 0.295 0.222 0.571 0.286 CB 0.934 Z: 6 4.838 1.522 0.424 0.723 0.800 0.800 CB 1.020 Z: 12 3.856 1.481 0.197 0.249 0.727 0.364 CB 1.203 Z: 9 5.114 1.686 0.552 0.340 0.750 0.375 N 1.096 9 residues pruned to eliminate duplicates 6 1.377 1.423 0.706 0.365 0.800 0.400 CB 0.366 ? 7 1.715 1.381 0.164 0.298 0.667 0.500 CB 0.819 ? Z: 6 7.885 1.681 0.358 0.806 0.800 0.600 CB 1.479 Z: 9 2.830 1.495 0.783 0.091 0.625 0.250 N 1.015 Z: 9 8.260 1.877 0.273 0.422 1.000 0.625 N 1.326 7 residues pruned to eliminate duplicates Z: 9 3.184 1.329 0.235 0.369 0.875 0.625 O 0.902 Z: 6 3.502 1.138 0.634 0.684 0.800 0.600 N 0.889 Z: 6 3.924 1.698 0.341 0.238 0.800 0.200 CB 1.305 Z: 6 3.445 1.515 0.429 0.544 0.800 0.600 N 0.852 Z: 15 5.378 1.514 0.370 0.275 0.857 0.357 N 1.042 7 1.754 1.103 0.065 0.372 1.000 0.333 CB 0.699 ? Z: 13 11.001 1.600 0.766 0.798 0.833 0.833 N 1.039 13 residues pruned to eliminate duplicates Z: 6 2.176 1.014 0.831 0.505 1.000 0.400 N 0.521 Z: 6 4.659 1.425 0.264 0.753 1.000 1.000 CB 0.924 Z: 7 3.760 1.274 0.702 0.384 0.833 0.500 CB 0.961 Z: 7 3.430 1.543 0.946 0.244 0.833 0.500 CB 0.752 6 1.990 1.297 0.167 0.435 0.600 0.400 O 1.047 ? Z: 18 11.631 1.843 0.175 0.473 0.941 0.588 CB 1.423 17 residues pruned to eliminate duplicates Z: 7 4.073 1.430 0.461 0.373 1.000 0.500 N 0.911 Z: 12 5.600 1.786 0.176 0.435 0.727 0.545 CB 1.183 6 residues pruned to eliminate duplicates Z: 7 2.208 1.529 0.152 0.311 0.500 0.500 N 1.263 9 1.500 1.175 0.432 0.186 0.625 0.375 CB 0.735 ? 7 1.107 1.415 -0.177 0.325 0.500 0.500 CB 0.940 ? Z: 8 3.313 1.457 0.649 0.198 0.714 0.571 CB 1.045 Z: 6 2.738 1.238 0.474 0.297 0.800 0.400 CA 1.053 Z: 9 4.864 1.646 -0.101 0.630 0.875 0.625 N 1.175 9 residues pruned to eliminate duplicates Z: 10 3.564 1.628 0.617 0.194 0.556 0.333 CB 1.170 8 1.929 1.750 0.188 0.142 0.571 0.429 CB 0.956 ? 6 1.778 1.259 0.525 0.279 0.600 0.400 N 0.886 ? Z: 7 3.829 1.657 0.679 0.419 0.667 0.333 N 0.916 Z: 7 4.138 1.531 0.382 0.520 0.667 0.500 CB 1.174 Z: 7 3.781 1.660 0.505 0.262 0.667 0.333 O 1.216 Z: 7 3.322 1.757 0.375 0.271 0.667 0.333 O 1.091 7 residues pruned to eliminate duplicates Z: 7 5.063 1.424 0.656 0.691 0.667 0.333 N 1.104 6 1.890 1.514 0.034 0.290 0.800 0.600 CB 0.854 ? Z: 7 4.142 1.564 0.209 0.357 0.833 0.667 CB 1.252 6 1.529 1.389 0.280 0.141 0.600 0.400 CB 1.000 ? Z: 8 4.486 1.467 0.647 0.641 0.714 0.429 CB 0.861 Z: 7 4.386 1.589 0.462 0.349 0.667 0.500 CB 1.363 Z: 7 4.940 1.607 0.449 0.390 0.833 0.500 CB 1.167 Z: 10 4.520 1.649 0.637 0.257 0.667 0.556 N 1.106 5 residues pruned to eliminate duplicates Z: 6 3.145 1.235 0.592 0.603 0.800 0.600 CB 0.811 Z: 9 3.161 1.491 0.508 0.298 0.625 0.250 CB 0.997 Z: 6 2.081 1.143 0.741 0.293 1.000 0.400 CB 0.590 Z: 10 5.420 1.668 0.208 0.424 0.889 0.667 CB 1.092 Z: 6 4.743 1.296 0.739 0.589 1.000 0.600 N 0.865 Z: 11 7.214 1.613 0.785 0.365 0.700 0.400 CB 1.308 Z: 7 6.090 1.167 0.732 0.848 1.000 0.667 O 0.912 Z: 6 2.509 1.412 -0.006 0.321 0.800 0.600 CB 1.217 7 1.858 1.135 0.234 0.628 0.833 0.500 N 0.576 ? Using tripeptides from previous cycle as seeds Z: 7 8.244 1.826 0.305 0.767 1.000 0.667 CB 1.115 7 residues pruned to eliminate duplicates Z: 9 6.020 1.835 0.056 0.766 0.875 0.500 CB 0.991 8 residues pruned to eliminate duplicates Z: 8 8.450 1.870 0.273 0.724 0.857 0.429 CB 1.279 8 residues pruned to eliminate duplicates Z: 8 6.871 1.744 0.431 0.670 1.000 0.857 CB 0.889 Z: 8 12.348 2.007 0.473 0.771 1.000 0.714 CB 1.242 15 residues pruned to eliminate duplicates Z: 8 8.512 1.891 0.005 0.826 1.000 0.857 CB 1.276 8 residues pruned to eliminate duplicates Z: 7 6.980 1.956 0.138 0.381 1.000 0.500 N 1.453 Z: 7 8.491 1.631 0.411 0.819 1.000 0.667 N 1.142 7 residues pruned to eliminate duplicates Z: 6 2.538 1.746 0.069 0.188 0.600 0.400 N 1.473 Z: 6 6.293 1.697 0.359 0.561 0.800 0.600 CB 1.437 6 residues pruned to eliminate duplicates Z: 7 5.186 1.368 0.812 0.738 1.000 0.500 CB 0.690 7 residues pruned to eliminate duplicates Z: 6 4.227 1.510 0.892 0.484 0.800 0.600 CB 0.840 6 residues pruned to eliminate duplicates Z: 9 9.828 1.740 0.633 0.462 1.000 0.625 CB 1.271 Z: 8 4.202 1.507 0.300 0.290 1.000 0.286 CB 1.027 8 residues pruned to eliminate duplicates Z: 8 2.743 1.532 0.275 0.259 0.714 0.286 CB 0.979 8 residues pruned to eliminate duplicates Z: 11 3.912 1.707 0.199 0.176 0.700 0.400 CB 1.277 Z: 8 10.897 1.975 0.238 0.742 0.857 0.714 O 1.582 8 residues pruned to eliminate duplicates Z: 7 8.109 2.049 0.231 0.717 0.833 0.833 CB 1.294 7 residues pruned to eliminate duplicates Z: 9 9.665 2.047 0.211 0.786 0.875 0.750 CB 1.225 9 residues pruned to eliminate duplicates Z: 12 8.668 1.802 0.382 0.586 0.818 0.636 CB 1.181 12 residues pruned to eliminate duplicates Z: 9 18.746 2.084 0.553 0.875 1.000 0.625 CB 1.488 12 residues pruned to eliminate duplicates Z: 11 13.673 1.714 0.983 0.669 0.800 0.600 CB 1.360 9 residues pruned to eliminate duplicates Z: 8 9.017 1.650 0.514 0.594 1.000 0.571 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 11.099 1.748 0.769 0.665 0.857 0.714 O 1.359 8 residues pruned to eliminate duplicates Z: 9 4.882 1.866 0.623 0.309 0.500 0.125 CB 1.409 9 residues pruned to eliminate duplicates Z: 9 7.481 1.754 0.828 0.379 0.750 0.250 CB 1.251 9 residues pruned to eliminate duplicates Z: 6 8.508 2.037 0.431 0.790 0.800 0.800 CB 1.265 Z: 7 10.229 1.978 0.523 0.871 0.833 0.667 CB 1.213 6 residues pruned to eliminate duplicates Z: 6 5.117 1.906 0.480 0.567 0.600 0.200 CB 1.267 6 residues pruned to eliminate duplicates Z: 9 9.271 1.749 0.598 0.464 0.875 0.250 CB 1.390 7 residues pruned to eliminate duplicates Z: 10 7.551 1.633 0.615 0.578 1.000 0.556 CB 0.886 10 residues pruned to eliminate duplicates Z: 6 4.492 1.807 0.300 0.507 0.600 0.600 CB 1.416 Z: 7 6.741 1.904 0.172 0.497 1.000 0.167 O 1.236 6 residues pruned to eliminate duplicates Z: 7 10.255 1.977 0.465 0.587 1.000 0.667 CB 1.331 10 residues pruned to eliminate duplicates Z: 7 4.712 1.840 0.282 0.583 0.833 0.500 CB 0.904 7 residues pruned to eliminate duplicates Z: 7 7.136 1.841 0.823 0.549 0.667 0.333 CB 1.241 7 residues pruned to eliminate duplicates Z: 9 7.046 1.968 0.250 0.493 0.750 0.250 O 1.360 6 residues pruned to eliminate duplicates Z: 10 6.436 1.532 0.550 0.753 0.778 0.444 O 0.927 9 residues pruned to eliminate duplicates Z: 8 12.282 2.028 0.682 0.812 0.857 0.429 CB 1.209 10 residues pruned to eliminate duplicates Z: 11 5.986 1.715 0.459 0.653 0.800 0.700 CB 0.820 10 residues pruned to eliminate duplicates Z: 6 6.657 1.748 0.891 0.769 0.600 0.400 CB 1.184 5 residues pruned to eliminate duplicates Z: 11 9.096 1.451 0.789 0.676 0.900 0.600 N 1.047 10 residues pruned to eliminate duplicates Z: 7 3.043 1.457 0.400 0.331 0.667 0.333 N 1.100 7 residues pruned to eliminate duplicates Z: 16 9.420 1.687 0.472 0.299 0.933 0.467 CB 1.314 11 residues pruned to eliminate duplicates Z: 8 3.783 1.644 0.199 0.312 0.857 0.429 CB 1.042 8 residues pruned to eliminate duplicates Z: 7 11.275 1.897 0.309 0.665 1.000 0.500 N 1.591 6 residues pruned to eliminate duplicates Z: 8 8.711 1.616 0.545 0.759 0.857 0.571 O 1.223 8 residues pruned to eliminate duplicates Z: 7 5.099 1.688 0.344 0.442 0.667 0.333 N 1.461 7 residues pruned to eliminate duplicates Z: 8 3.025 1.549 0.467 0.250 0.571 0.286 CB 1.174 Z: 6 6.259 1.197 1.219 0.839 1.000 0.800 CB 0.787 Z: 10 6.512 1.813 0.063 0.563 0.889 0.222 CB 1.192 Z: 8 6.070 1.676 0.193 0.540 1.000 0.857 CB 1.103 8 residues pruned to eliminate duplicates Z: 8 5.139 1.745 0.490 0.451 0.571 0.286 N 1.374 8 residues pruned to eliminate duplicates Z: 7 6.838 1.738 0.562 0.472 0.833 0.500 CB 1.269 6 residues pruned to eliminate duplicates Z: 8 7.611 1.649 0.512 0.687 0.857 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 7 5.561 1.538 0.683 0.522 0.667 0.500 CB 1.287 Z: 9 17.349 1.909 0.949 0.799 0.875 0.750 CB 1.451 10 residues pruned to eliminate duplicates Z: 8 7.600 1.714 0.970 0.573 0.571 0.429 O 1.387 8 residues pruned to eliminate duplicates Z: 9 7.369 1.817 0.740 0.522 0.625 0.375 N 1.289 9 residues pruned to eliminate duplicates Z: 7 12.938 2.046 0.924 0.663 0.833 0.667 CB 1.385 9 residues pruned to eliminate duplicates Z: 9 18.636 1.964 0.846 0.836 1.000 1.000 CB 1.360 7 residues pruned to eliminate duplicates Z: 8 24.158 2.109 1.119 0.809 1.000 0.571 CB 1.562 8 residues pruned to eliminate duplicates Z: 9 19.739 1.967 0.699 0.772 1.000 0.625 CB 1.642 9 residues pruned to eliminate duplicates Z: 10 13.951 1.947 0.711 0.675 0.778 0.444 CB 1.527 9 residues pruned to eliminate duplicates Z: 10 13.622 1.878 0.646 0.710 0.778 0.556 CB 1.560 10 residues pruned to eliminate duplicates Z: 14 13.272 1.941 0.605 0.426 0.846 0.538 CB 1.508 8 residues pruned to eliminate duplicates Z: 9 6.443 1.788 0.244 0.647 0.875 0.750 CB 1.020 Z: 10 7.676 1.728 0.449 0.606 0.889 0.667 CB 1.039 9 residues pruned to eliminate duplicates Z: 9 11.296 1.886 0.422 0.624 0.875 0.625 O 1.514 9 residues pruned to eliminate duplicates Z: 6 7.855 1.953 0.370 0.624 0.800 0.400 CB 1.460 6 residues pruned to eliminate duplicates Z: 6 8.370 1.930 0.253 0.843 1.000 0.800 CB 1.153 6 residues pruned to eliminate duplicates Z: 7 2.163 1.804 -0.015 0.277 0.500 0.167 CB 1.279 6 residues pruned to eliminate duplicates Z: 6 13.944 1.917 0.571 0.805 1.000 0.600 N 1.587 6 residues pruned to eliminate duplicates Z: 15 12.362 1.595 0.548 0.693 0.929 0.643 CB 1.208 9 residues pruned to eliminate duplicates Z: 9 13.199 1.900 0.320 0.780 1.000 0.875 CB 1.453 9 residues pruned to eliminate duplicates Z: 11 9.477 1.744 0.345 0.543 1.000 0.700 N 1.224 11 residues pruned to eliminate duplicates Z: 11 12.637 1.748 0.570 0.491 1.000 0.600 N 1.469 11 residues pruned to eliminate duplicates Z: 10 10.364 1.864 0.310 0.563 0.889 0.556 CB 1.498 10 residues pruned to eliminate duplicates Z: 14 8.622 1.733 0.514 0.365 0.769 0.462 N 1.371 14 residues pruned to eliminate duplicates Z: 7 4.984 1.772 -0.027 0.626 0.833 0.333 CB 1.258 6 residues pruned to eliminate duplicates Z: 10 4.112 1.665 0.212 0.488 0.667 0.444 CB 1.031 10 residues pruned to eliminate duplicates Z: 12 3.404 1.556 0.052 0.307 0.818 0.455 CB 0.950 5 residues pruned to eliminate duplicates Z: 12 4.732 1.683 0.290 0.530 0.636 0.455 CB 1.002 12 residues pruned to eliminate duplicates Z: 13 5.690 1.677 0.429 0.258 0.750 0.250 CB 1.206 Z: 8 7.917 1.705 0.323 0.590 1.000 0.143 CB 1.216 7 residues pruned to eliminate duplicates Z: 7 4.264 1.572 0.404 0.427 0.833 0.333 CB 1.021 7 residues pruned to eliminate duplicates Z: 11 3.392 1.718 0.115 0.437 0.700 0.500 CB 0.854 11 residues pruned to eliminate duplicates Z: 10 5.458 1.707 0.021 0.356 1.000 0.444 CB 1.220 10 residues pruned to eliminate duplicates Z: 7 4.763 1.783 -0.017 0.555 0.833 0.500 N 1.261 7 residues pruned to eliminate duplicates Z: 8 7.582 1.983 0.119 0.422 0.857 0.429 N 1.635 5 residues pruned to eliminate duplicates Z: 13 11.128 1.787 0.265 0.798 0.917 0.833 CB 1.194 14 residues pruned to eliminate duplicates Z: 9 8.614 1.786 0.660 0.797 0.875 0.750 CB 0.905 20 residues pruned to eliminate duplicates Z: 14 12.045 1.787 0.403 0.731 0.846 0.615 CB 1.279 15 residues pruned to eliminate duplicates Z: 11 11.718 1.806 0.533 0.738 0.900 0.600 CB 1.201 11 residues pruned to eliminate duplicates Z: 7 9.649 1.808 1.097 0.524 0.833 0.667 CB 1.218 7 residues pruned to eliminate duplicates Z: 6 3.235 1.631 0.178 0.596 0.800 0.400 CB 0.859 6 residues pruned to eliminate duplicates Z: 9 7.801 1.660 0.582 0.710 0.750 0.375 CB 1.157 7 residues pruned to eliminate duplicates Z: 9 10.566 1.963 0.390 0.612 0.875 0.500 O 1.406 12 residues pruned to eliminate duplicates Z: 11 8.709 1.749 0.101 0.616 0.900 0.500 N 1.424 11 residues pruned to eliminate duplicates Z: 10 10.188 1.896 0.093 0.685 0.889 0.778 CB 1.556 18 residues pruned to eliminate duplicates Z: 11 11.061 1.769 0.155 0.764 0.900 0.700 CB 1.505 11 residues pruned to eliminate duplicates Z: 13 12.824 1.841 0.312 0.687 0.917 0.750 O 1.409 16 residues pruned to eliminate duplicates Z: 10 8.214 1.817 0.015 0.823 0.889 0.889 CB 1.262 10 residues pruned to eliminate duplicates Z: 11 6.368 1.607 0.548 0.363 0.800 0.300 N 1.172 9 residues pruned to eliminate duplicates Z: 7 5.245 1.872 0.181 0.489 0.833 0.333 CB 1.175 7 residues pruned to eliminate duplicates Z: 8 4.515 1.718 0.326 0.320 0.857 0.429 N 1.066 8 residues pruned to eliminate duplicates Z: 8 3.877 1.714 0.252 0.383 0.714 0.429 N 1.083 8 residues pruned to eliminate duplicates Z: 16 8.333 1.824 0.219 0.455 0.733 0.467 N 1.382 16 residues pruned to eliminate duplicates Z: 8 2.840 1.771 0.515 0.199 0.571 0.286 N 1.002 8 residues pruned to eliminate duplicates Z: 10 4.995 1.835 0.315 0.349 0.667 0.333 N 1.219 10 residues pruned to eliminate duplicates Z: 14 8.725 1.810 0.212 0.422 0.923 0.308 N 1.296 14 residues pruned to eliminate duplicates Z: 10 9.897 2.007 0.110 0.491 1.000 0.222 N 1.494 Z: 8 8.730 2.074 -0.204 0.736 1.000 0.714 N 1.619 18 residues pruned to eliminate duplicates Z: 6 7.071 2.184 -0.183 0.602 1.000 0.600 N 1.608 6 residues pruned to eliminate duplicates Z: 12 7.993 1.780 0.347 0.482 0.818 0.364 N 1.251 12 residues pruned to eliminate duplicates Z: 8 6.189 1.775 0.248 0.600 0.857 0.571 N 1.121 8 residues pruned to eliminate duplicates Z: 12 8.099 1.872 0.299 0.511 0.727 0.636 N 1.366 9 residues pruned to eliminate duplicates Z: 9 7.982 1.674 0.149 0.776 0.875 0.750 N 1.315 10 residues pruned to eliminate duplicates Z: 8 6.995 1.782 0.089 0.772 0.857 0.571 CB 1.250 Z: 7 8.210 1.862 0.300 0.627 0.833 0.500 N 1.474 8 residues pruned to eliminate duplicates Z: 7 11.068 1.918 0.197 0.784 1.000 0.667 O 1.532 7 residues pruned to eliminate duplicates Z: 8 8.250 1.760 0.474 0.677 0.714 0.714 O 1.430 8 residues pruned to eliminate duplicates Z: 10 10.340 1.872 0.248 0.564 0.889 0.667 N 1.560 7 residues pruned to eliminate duplicates 7 1.204 1.374 0.199 0.230 0.667 0.167 CB 0.613 ? Z: 8 3.351 1.732 0.415 0.301 0.571 0.286 CB 1.128 7 residues pruned to eliminate duplicates Z: 10 9.027 1.961 0.392 0.464 0.889 0.444 CB 1.286 9 residues pruned to eliminate duplicates Z: 8 6.875 1.905 0.807 0.635 0.714 0.429 CB 0.931 Z: 9 7.535 1.929 0.273 0.693 0.750 0.625 CB 1.213 17 residues pruned to eliminate duplicates Z: 14 5.663 1.773 0.280 0.519 0.692 0.385 CB 0.981 23 residues pruned to eliminate duplicates Z: 9 7.459 1.855 0.082 0.773 0.875 0.750 CB 1.180 11 residues pruned to eliminate duplicates Z: 8 10.170 1.995 0.168 0.741 1.000 0.714 CB 1.329 10 residues pruned to eliminate duplicates Z: 11 11.715 1.858 0.232 0.792 1.000 0.600 CB 1.252 8 residues pruned to eliminate duplicates Z: 11 13.180 1.804 0.497 0.816 1.000 0.700 CB 1.174 10 residues pruned to eliminate duplicates Z: 10 8.901 1.785 0.506 0.767 1.000 0.444 CB 0.872 10 residues pruned to eliminate duplicates Z: 8 6.845 1.843 0.766 0.497 0.571 0.429 CB 1.396 8 residues pruned to eliminate duplicates Z: 14 3.181 1.645 0.089 0.096 0.692 0.231 CB 1.193 Z: 6 2.701 1.685 -0.258 0.355 0.800 0.200 N 1.413 6 residues pruned to eliminate duplicates Z: 7 9.126 1.940 0.406 0.640 0.833 0.667 CB 1.438 6 residues pruned to eliminate duplicates Z: 6 5.401 1.836 0.132 0.804 1.000 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 4.135 1.875 -0.012 0.374 0.833 0.667 CB 1.251 7 residues pruned to eliminate duplicates Z: 8 7.009 1.885 0.290 0.593 0.857 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 12 11.247 1.880 0.235 0.739 1.000 0.545 CB 1.178 12 residues pruned to eliminate duplicates Z: 14 11.590 1.765 0.259 0.701 0.923 0.692 CB 1.305 14 residues pruned to eliminate duplicates Z: 9 9.626 1.895 0.336 0.482 0.875 0.375 CB 1.565 9 residues pruned to eliminate duplicates Z: 15 8.573 1.679 0.260 0.502 0.929 0.286 N 1.164 15 residues pruned to eliminate duplicates Z: 15 7.693 1.812 0.340 0.442 0.786 0.357 CB 1.144 15 residues pruned to eliminate duplicates Z: 8 5.495 1.843 0.502 0.387 0.571 0.286 O 1.480 Z: 7 3.616 1.447 0.184 0.450 0.833 0.167 N 1.088 7 residues pruned to eliminate duplicates Z: 13 7.609 1.910 0.288 0.513 0.750 0.417 CB 1.175 13 residues pruned to eliminate duplicates Z: 17 8.297 1.761 0.694 0.323 0.688 0.438 CB 1.229 18 residues pruned to eliminate duplicates Z: 10 7.343 1.684 0.592 0.677 0.667 0.333 CB 1.163 10 residues pruned to eliminate duplicates Z: 11 7.434 1.880 0.415 0.396 0.800 0.400 CB 1.234 11 residues pruned to eliminate duplicates Z: 17 8.235 1.788 0.503 0.268 0.812 0.250 CB 1.227 17 residues pruned to eliminate duplicates Z: 15 11.511 1.950 0.421 0.406 0.857 0.357 CB 1.430 18 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 10 E: 9 F: 6 G: 9 H: 11 I: 6 J: 11 K: 6 L: 8 M: 10 N: 7 O: 17 P: 11 Q: 21 R: 18 S: 17 T: 20 U: 12 V: 21 W: 15 CC for partial structure against native data = 14.92 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.435, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.497, Connect. = 0.601 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.642 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2552 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 629 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 6.420 1.834 0.458 0.827 0.889 0.889 CB 0.678 B: 10 2.605 1.537 0.364 0.515 0.556 0.333 CB 0.734 C: 10 12.592 1.719 0.525 0.837 1.000 0.556 CB 1.197 D: 10 10.251 1.878 -0.023 0.741 1.000 0.778 O 1.501 6 1.606 1.558 0.504 0.298 0.600 0.400 N 0.640 ? E: 8 9.602 2.054 0.298 0.709 0.857 0.571 CB 1.314 F: 10 7.503 1.662 0.318 0.755 0.778 0.444 O 1.169 G: 7 10.682 1.719 0.319 0.875 1.000 0.833 CB 1.399 H: 8 7.464 1.580 0.612 0.719 1.000 0.714 CB 0.909 7 residues pruned to eliminate duplicates I: 7 6.747 1.641 0.465 0.840 0.833 0.833 CB 1.026 J: 6 7.193 1.891 0.326 0.699 1.000 0.800 CB 1.070 K: 7 3.828 1.893 -0.157 0.795 0.833 0.833 CB 0.907 L: 7 6.555 1.898 0.146 0.833 1.000 1.000 CB 0.923 6 residues pruned to eliminate duplicates M: 7 7.207 1.648 0.395 0.806 0.833 0.667 O 1.175 7 residues pruned to eliminate duplicates N: 7 5.736 1.614 0.753 0.769 0.833 0.667 CB 0.783 O: 6 5.391 2.078 0.002 0.596 0.600 0.400 N 1.761 6 residues pruned to eliminate duplicates P: 7 6.656 1.786 0.200 0.693 0.833 0.500 CB 1.275 Q: 10 7.718 1.776 0.438 0.334 0.889 0.667 CB 1.358 R: 6 6.313 1.697 0.280 0.736 1.000 0.800 CB 1.051 S: 8 7.692 1.522 0.566 0.655 0.857 0.714 N 1.232 6 residues pruned to eliminate duplicates T: 12 8.215 1.639 0.361 0.739 0.909 0.636 CB 0.986 U: 6 3.892 1.656 0.512 0.324 0.800 0.400 CB 1.054 V: 11 11.161 1.769 0.332 0.737 1.000 0.500 O 1.211 8 residues pruned to eliminate duplicates W: 6 6.374 1.918 -0.260 0.776 1.000 0.400 O 1.574 4 residues pruned to eliminate duplicates X: 7 3.095 1.557 0.900 0.299 0.667 0.500 CB 0.803 7 residues pruned to eliminate duplicates Y: 9 2.895 1.841 -0.321 0.417 0.875 0.750 CB 1.021 Z: 8 6.278 1.830 0.402 0.682 1.000 0.714 CB 0.783 Z: 8 3.622 1.419 0.618 0.277 0.714 0.429 N 1.075 Z: 8 6.665 1.864 0.559 0.820 0.857 0.571 CB 0.766 7 residues pruned to eliminate duplicates Z: 13 4.229 1.646 0.100 0.203 0.833 0.500 CB 1.151 Z: 6 6.732 1.922 0.178 0.659 0.800 0.800 N 1.434 6 residues pruned to eliminate duplicates Z: 10 9.582 1.706 0.420 0.744 0.889 0.778 CB 1.193 9 residues pruned to eliminate duplicates Z: 7 7.309 1.605 0.306 0.843 1.000 0.667 CB 1.060 Z: 7 6.208 1.536 0.577 0.670 0.833 0.500 O 1.073 Z: 9 7.370 1.350 0.687 0.702 0.875 0.750 N 1.087 Z: 6 3.865 1.742 -0.101 0.756 0.800 0.600 CB 1.099 Z: 6 7.585 1.930 0.061 0.755 1.000 0.600 O 1.320 6 residues pruned to eliminate duplicates Z: 6 5.902 1.798 0.226 0.700 0.800 0.600 CB 1.247 Z: 6 8.053 1.750 0.532 0.742 0.800 0.600 CB 1.352 Z: 6 2.876 1.647 0.599 0.749 0.600 0.600 CB 0.652 Z: 10 10.552 1.909 0.681 0.680 0.667 0.444 CB 1.393 10 residues pruned to eliminate duplicates Z: 7 6.781 1.702 -0.160 0.842 1.000 0.667 N 1.444 7 residues pruned to eliminate duplicates Z: 7 2.435 1.402 0.149 0.250 0.833 0.333 O 0.987 Z: 16 8.925 1.782 0.217 0.480 0.733 0.467 N 1.478 Z: 8 3.330 1.535 0.606 0.285 0.571 0.429 N 1.139 Z: 9 7.490 1.775 0.224 0.705 0.750 0.750 O 1.348 Z: 6 5.458 1.961 0.607 0.336 0.600 0.600 O 1.544 Z: 9 5.260 1.692 0.269 0.431 0.750 0.625 N 1.240 Z: 15 6.853 1.638 0.767 0.265 0.714 0.286 CB 1.158 Z: 6 7.805 1.786 0.562 0.578 0.800 0.400 CB 1.451 Z: 7 4.222 1.817 -0.198 0.756 1.000 0.667 CB 0.942 Z: 6 2.351 1.553 0.361 0.300 0.600 0.400 CB 1.037 6 residues pruned to eliminate duplicates Z: 9 7.055 1.734 0.334 0.633 0.875 0.750 O 1.088 Z: 9 6.283 1.643 0.369 0.430 0.875 0.375 CB 1.213 Z: 6 3.463 1.343 0.584 0.633 0.800 0.400 CB 0.803 6 1.927 1.425 -0.032 0.379 0.800 0.400 O 0.889 ? Z: 7 2.619 1.628 0.216 0.480 1.000 0.833 CB 0.551 Z: 10 4.693 1.523 0.351 0.392 0.778 0.667 CB 1.095 Z: 9 2.674 1.248 0.606 0.328 0.625 0.250 C 0.911 Z: 7 6.277 1.847 0.306 0.329 1.000 0.333 N 1.283 Z: 7 3.195 1.667 0.173 0.367 0.667 0.333 N 1.154 Z: 8 2.040 1.561 0.400 0.276 0.429 0.286 N 1.060 8 residues pruned to eliminate duplicates Z: 8 3.966 1.548 0.426 0.322 0.714 0.429 CB 1.157 Z: 7 5.746 1.680 0.408 0.354 0.833 0.500 CB 1.393 7 residues pruned to eliminate duplicates Z: 8 3.519 1.494 0.426 0.271 0.714 0.429 O 1.134 Z: 12 5.304 1.645 0.390 0.379 0.636 0.545 CB 1.250 12 residues pruned to eliminate duplicates Z: 8 7.009 1.554 0.527 0.844 1.000 0.714 CB 0.830 8 residues pruned to eliminate duplicates Z: 11 7.867 1.762 0.222 0.487 0.800 0.600 O 1.463 19 residues pruned to eliminate duplicates Z: 12 6.439 1.691 0.591 0.440 0.636 0.364 CB 1.206 12 residues pruned to eliminate duplicates Z: 7 5.768 1.753 0.062 0.723 1.000 0.667 O 1.034 5 residues pruned to eliminate duplicates Z: 12 4.613 1.587 0.289 0.312 0.636 0.364 N 1.316 Z: 7 3.743 1.579 0.072 0.478 0.833 0.667 CB 1.108 Z: 10 2.222 1.460 0.147 0.324 0.556 0.222 CB 0.966 Z: 6 4.443 1.600 0.107 0.622 0.800 0.600 CB 1.250 Z: 11 6.060 1.708 0.457 0.281 0.700 0.500 N 1.409 Z: 10 12.806 1.783 0.909 0.689 0.778 0.556 CB 1.356 19 residues pruned to eliminate duplicates Z: 8 4.462 1.581 0.529 0.321 0.714 0.429 N 1.190 Z: 9 3.933 1.323 0.299 0.531 0.875 0.500 CB 0.897 Z: 8 4.162 1.588 0.216 0.629 0.857 0.571 CB 0.841 Z: 9 6.167 1.531 0.485 0.428 0.875 0.500 N 1.181 7 residues pruned to eliminate duplicates Z: 9 11.510 1.938 0.165 0.702 1.000 0.875 N 1.500 Z: 9 13.387 1.977 0.565 0.606 0.875 0.500 CB 1.581 9 residues pruned to eliminate duplicates Z: 6 2.833 1.502 0.887 0.357 0.600 0.400 CB 0.869 6 1.896 1.501 0.438 0.229 0.400 0.200 CB 1.347 ? Z: 6 4.131 1.621 0.831 0.370 0.800 0.600 CB 0.894 Z: 6 5.297 1.555 0.205 0.847 1.000 0.800 CB 0.939 6 residues pruned to eliminate duplicates Z: 11 4.444 1.336 0.705 0.226 0.800 0.200 CB 1.062 Z: 6 7.476 1.698 0.290 0.784 1.000 0.800 CB 1.190 5 residues pruned to eliminate duplicates Z: 6 3.434 1.259 0.111 0.862 1.000 1.000 CB 0.807 Z: 8 4.607 1.687 0.196 0.340 0.714 0.286 N 1.439 Z: 7 5.737 1.833 0.630 0.388 0.833 0.667 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 2.911 1.632 0.560 0.298 0.600 0.400 CB 1.068 Z: 6 2.653 1.684 -0.015 0.356 0.800 0.400 O 1.045 Z: 9 11.954 1.708 0.707 0.777 0.875 0.500 CB 1.297 9 residues pruned to eliminate duplicates Z: 8 3.725 1.718 0.353 0.172 0.714 0.571 CB 1.262 Z: 9 4.067 1.304 0.527 0.325 0.875 0.250 N 1.000 Z: 6 3.360 1.528 1.084 0.194 0.600 0.200 CB 1.133 Z: 6 2.522 1.669 0.761 0.524 0.400 0.400 CB 0.937 Z: 15 6.987 1.650 0.273 0.531 0.714 0.357 CB 1.206 Z: 6 2.386 1.306 0.232 0.475 0.800 0.600 O 0.851 Z: 9 6.600 1.767 0.550 0.395 0.750 0.375 CB 1.268 5 residues pruned to eliminate duplicates Z: 9 2.259 1.399 0.253 0.161 0.750 0.250 CB 0.919 Z: 11 7.672 1.604 0.228 0.794 0.800 0.700 CB 1.190 Z: 7 5.365 1.798 -0.038 0.408 1.000 0.833 CB 1.395 9 residues pruned to eliminate duplicates Z: 8 5.762 1.684 0.024 0.708 0.714 0.714 N 1.464 Z: 9 4.393 1.149 0.594 0.720 0.875 0.750 O 0.795 Z: 6 3.207 1.658 -0.166 0.499 0.800 0.600 N 1.297 Z: 6 4.480 1.343 0.868 0.393 0.800 0.600 CA 1.119 Z: 6 2.949 1.273 0.216 0.535 0.800 0.400 CB 1.028 Z: 9 8.168 1.610 0.685 0.671 0.875 0.375 CB 1.039 Z: 7 2.027 1.604 0.364 0.242 0.500 0.333 CB 1.020 Z: 10 3.756 1.322 0.394 0.302 0.778 0.556 CB 1.089 Z: 6 3.428 1.433 0.535 0.767 0.600 0.200 N 0.917 7 1.196 1.566 0.030 0.383 0.667 0.500 CB 0.514 ? Z: 10 4.902 1.706 0.015 0.515 1.000 0.556 CB 0.929 5 residues pruned to eliminate duplicates Z: 6 3.787 1.640 0.112 0.521 0.800 0.600 CB 1.137 Z: 6 4.522 1.762 0.577 0.375 0.600 0.600 N 1.386 7 1.963 1.504 0.619 0.338 0.500 0.500 N 0.785 ? Z: 8 4.106 1.671 0.286 0.281 0.714 0.429 CB 1.295 Z: 8 2.336 1.518 0.552 0.231 0.571 0.286 CB 0.897 Z: 7 4.307 1.861 0.434 0.355 0.667 0.667 N 1.155 7 residues pruned to eliminate duplicates Z: 6 3.998 1.204 0.303 0.846 1.000 1.000 CB 0.847 Z: 7 3.291 1.486 0.059 0.455 0.833 0.500 O 1.072 10 1.332 1.266 -0.139 0.105 0.667 0.222 CB 1.011 ? Z: 10 5.138 1.692 0.703 0.353 0.667 0.556 CB 1.045 10 residues pruned to eliminate duplicates 6 0.793 1.295 -0.200 0.298 0.600 0.600 CB 0.715 ? Z: 6 2.376 1.271 0.594 0.290 0.800 0.600 CB 0.830 Z: 8 3.120 1.500 0.093 0.226 0.857 0.429 CB 1.156 Z: 9 6.224 1.653 0.475 0.378 0.750 0.500 N 1.371 9 residues pruned to eliminate duplicates Z: 12 4.001 1.528 0.407 0.417 0.727 0.273 N 0.841 Z: 6 3.442 1.024 0.617 0.661 1.000 1.000 O 0.801 6 1.434 1.263 0.172 0.278 0.800 0.600 CB 0.696 ? Z: 7 2.342 1.418 0.873 0.248 0.667 0.167 N 0.722 Z: 7 7.333 1.726 0.748 0.402 0.833 0.500 CB 1.320 6 residues pruned to eliminate duplicates 6 1.259 1.310 0.401 0.100 0.600 0.400 CB 0.852 ? Z: 12 4.497 1.242 0.252 0.499 0.909 0.455 CB 0.961 Z: 7 2.789 1.400 0.002 0.385 0.833 0.333 CB 1.101 Z: 10 5.560 1.255 0.513 0.774 0.778 0.667 O 0.986 Z: 6 2.308 1.423 0.174 0.297 0.800 0.800 O 0.969 Z: 8 4.509 1.347 0.391 0.398 1.000 0.286 N 1.014 Z: 10 4.178 1.401 0.282 0.404 0.889 0.556 CB 0.965 Z: 9 2.307 1.797 0.142 0.178 0.500 0.375 CB 1.172 Z: 6 3.028 1.574 0.819 0.100 0.600 0.200 O 1.314 Z: 6 4.310 1.659 0.129 0.581 1.000 0.400 CB 0.952 Z: 7 2.414 1.370 0.346 0.250 0.667 0.333 O 1.069 Z: 6 2.100 1.437 0.261 0.411 0.800 0.800 CB 0.711 Z: 6 2.312 1.404 0.143 0.112 1.000 0.600 N 1.052 Z: 9 4.635 1.594 0.485 0.393 0.875 0.375 CB 0.886 6 1.755 1.096 0.560 0.283 0.800 0.400 CB 0.733 ? 6 1.172 1.226 0.825 0.406 0.400 0.400 N 0.647 ? Using tripeptides from previous cycle as seeds Z: 7 5.208 1.680 0.280 0.408 0.833 0.333 N 1.306 7 residues pruned to eliminate duplicates Z: 6 2.862 1.626 -0.144 0.487 0.800 0.600 CB 1.165 5 residues pruned to eliminate duplicates Z: 7 3.565 1.578 -0.088 0.600 1.000 0.333 CB 0.919 7 residues pruned to eliminate duplicates Z: 6 3.023 1.505 0.233 0.803 0.800 0.800 N 0.699 Z: 6 3.066 1.323 0.636 0.340 0.800 0.400 CB 0.943 Z: 7 2.233 1.595 0.600 0.279 0.833 0.667 CB 0.550 Z: 9 6.504 2.006 0.086 0.322 0.750 0.375 N 1.713 9 residues pruned to eliminate duplicates Z: 11 7.146 1.923 0.401 0.309 0.700 0.400 N 1.482 20 residues pruned to eliminate duplicates Z: 9 10.083 1.825 0.529 0.839 0.750 0.625 CB 1.272 16 residues pruned to eliminate duplicates Z: 9 11.624 1.927 0.573 0.796 0.750 0.500 CB 1.394 9 residues pruned to eliminate duplicates Z: 11 11.112 1.993 0.458 0.683 0.800 0.600 CB 1.278 8 residues pruned to eliminate duplicates Z: 11 9.423 1.825 0.497 0.794 0.900 0.700 CB 0.936 11 residues pruned to eliminate duplicates Z: 11 11.347 1.864 0.461 0.687 0.800 0.600 CB 1.388 11 residues pruned to eliminate duplicates Z: 6 6.930 1.854 0.472 0.569 0.800 0.400 CB 1.328 7 residues pruned to eliminate duplicates Z: 10 8.837 1.815 0.428 0.604 0.889 0.444 CB 1.159 22 residues pruned to eliminate duplicates Z: 7 11.026 1.962 0.619 0.637 1.000 0.667 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 9.065 1.881 0.372 0.711 0.833 0.333 CB 1.420 7 residues pruned to eliminate duplicates Z: 7 9.903 2.122 0.819 0.681 0.667 0.167 CB 1.331 7 residues pruned to eliminate duplicates Z: 9 8.702 1.854 0.670 0.500 0.750 0.125 CB 1.326 8 residues pruned to eliminate duplicates Z: 9 15.081 1.870 0.513 0.818 1.000 0.875 CB 1.431 9 residues pruned to eliminate duplicates Z: 7 9.961 1.581 0.865 0.612 1.000 0.833 O 1.240 7 residues pruned to eliminate duplicates Z: 8 5.115 1.558 0.516 0.532 0.714 0.143 CB 1.110 Z: 6 4.271 1.549 0.307 0.629 0.800 0.600 CB 1.045 6 residues pruned to eliminate duplicates Z: 6 8.421 1.528 0.881 0.778 1.000 0.800 CB 1.025 8 residues pruned to eliminate duplicates Z: 7 5.232 1.673 0.536 0.561 0.833 0.500 CB 0.940 6 residues pruned to eliminate duplicates Z: 9 10.866 1.992 0.199 0.815 1.000 0.750 O 1.223 10 residues pruned to eliminate duplicates Z: 9 18.476 2.096 0.438 0.850 1.000 0.625 O 1.606 9 residues pruned to eliminate duplicates Z: 9 12.183 1.967 0.112 0.853 1.000 0.500 CB 1.456 9 residues pruned to eliminate duplicates Z: 8 16.508 2.026 0.670 0.781 1.000 0.571 CB 1.440 8 residues pruned to eliminate duplicates Z: 7 16.115 1.865 0.878 0.892 1.000 1.000 CB 1.350 7 residues pruned to eliminate duplicates Z: 10 14.709 2.006 0.849 0.666 0.778 0.556 CB 1.458 10 residues pruned to eliminate duplicates Z: 11 11.892 1.698 0.783 0.661 0.900 0.600 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 12.079 1.835 0.813 0.673 0.900 0.400 CB 1.088 11 residues pruned to eliminate duplicates Z: 9 12.306 1.813 1.058 0.541 0.875 0.375 CB 1.280 9 residues pruned to eliminate duplicates Z: 6 3.136 1.787 0.090 0.336 0.600 0.400 O 1.435 Z: 6 2.776 1.510 0.202 0.394 0.800 0.800 CB 0.957 6 residues pruned to eliminate duplicates Z: 6 6.200 1.843 0.145 0.548 0.800 0.600 CB 1.567 6 residues pruned to eliminate duplicates Z: 6 4.871 1.708 0.075 0.594 0.800 0.800 CB 1.356 6 residues pruned to eliminate duplicates Z: 7 5.574 1.768 0.241 0.554 0.833 0.500 O 1.180 8 residues pruned to eliminate duplicates Z: 6 5.986 1.976 0.143 0.555 0.800 0.600 CB 1.404 6 residues pruned to eliminate duplicates Z: 6 4.212 2.054 0.440 0.591 0.600 0.400 CB 0.973 4 residues pruned to eliminate duplicates Z: 10 6.922 1.846 0.531 0.575 0.667 0.333 CB 1.139 6 residues pruned to eliminate duplicates Z: 8 5.806 1.783 0.307 0.769 0.857 0.571 CB 0.866 8 residues pruned to eliminate duplicates Z: 6 8.196 1.600 1.020 0.740 0.800 0.200 O 1.144 6 residues pruned to eliminate duplicates Z: 12 5.391 1.653 0.286 0.253 0.909 0.455 CB 1.117 8 residues pruned to eliminate duplicates Z: 7 6.094 1.860 0.370 0.684 0.667 0.333 O 1.237 Z: 7 7.739 1.605 0.450 0.717 1.000 0.500 O 1.116 6 residues pruned to eliminate duplicates Z: 6 5.551 2.010 0.092 0.744 0.600 0.400 CB 1.514 6 residues pruned to eliminate duplicates Z: 7 8.568 1.956 0.254 0.577 0.833 0.333 N 1.590 7 residues pruned to eliminate duplicates Z: 7 7.238 1.860 0.168 0.692 0.833 0.333 O 1.370 7 residues pruned to eliminate duplicates Z: 6 7.675 1.894 0.604 0.599 0.800 0.200 N 1.285 6 residues pruned to eliminate duplicates Z: 8 7.025 1.854 0.095 0.639 1.000 0.571 CB 1.148 5 residues pruned to eliminate duplicates Z: 10 6.852 1.834 0.025 0.533 0.889 0.333 CB 1.323 21 residues pruned to eliminate duplicates Z: 7 5.212 1.937 0.007 0.634 0.833 0.833 CB 1.154 7 residues pruned to eliminate duplicates Z: 9 7.041 1.976 0.242 0.435 0.750 0.625 CB 1.446 9 residues pruned to eliminate duplicates Z: 8 5.902 1.979 0.081 0.428 0.857 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 7 2.786 1.829 0.808 0.083 0.500 0.167 CB 1.180 3 residues pruned to eliminate duplicates Z: 14 14.443 1.764 0.595 0.659 0.923 0.769 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 13.431 1.942 0.585 0.795 0.875 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 10 17.548 2.029 0.695 0.740 1.000 0.778 CB 1.372 10 residues pruned to eliminate duplicates Z: 11 12.920 1.925 0.511 0.698 1.000 0.600 CB 1.172 11 residues pruned to eliminate duplicates Z: 17 13.362 1.943 0.343 0.530 0.875 0.625 CB 1.421 17 residues pruned to eliminate duplicates Z: 16 9.968 1.809 0.438 0.418 0.800 0.467 CB 1.347 16 residues pruned to eliminate duplicates Z: 15 12.810 1.842 0.620 0.610 0.857 0.429 CB 1.206 15 residues pruned to eliminate duplicates Z: 10 14.169 2.032 0.356 0.734 0.889 0.667 CB 1.563 10 residues pruned to eliminate duplicates Z: 17 12.911 1.740 0.564 0.575 0.875 0.562 CB 1.261 16 residues pruned to eliminate duplicates Z: 11 4.841 1.859 0.000 0.515 0.600 0.300 CB 1.352 11 residues pruned to eliminate duplicates Z: 16 8.400 1.756 0.424 0.343 0.867 0.467 N 1.188 16 residues pruned to eliminate duplicates Z: 19 7.144 1.714 0.357 0.378 0.667 0.333 CB 1.237 19 residues pruned to eliminate duplicates Z: 12 6.916 1.975 0.248 0.367 0.727 0.636 N 1.341 12 residues pruned to eliminate duplicates Z: 8 4.006 1.759 0.275 0.214 0.714 0.571 N 1.324 Z: 9 10.168 1.522 0.668 0.848 1.000 0.500 CB 1.051 Z: 10 9.459 1.690 0.748 0.584 0.778 0.556 CB 1.266 10 residues pruned to eliminate duplicates Z: 8 7.464 1.799 0.398 0.538 0.857 0.571 CB 1.261 Z: 6 4.671 1.863 0.517 0.256 0.600 0.200 O 1.628 6 residues pruned to eliminate duplicates Z: 6 7.531 1.874 0.206 0.595 1.000 0.400 N 1.361 14 residues pruned to eliminate duplicates Z: 7 4.758 1.850 0.029 0.352 0.833 0.500 N 1.438 Z: 9 10.375 1.751 0.287 0.837 1.000 0.875 CB 1.218 7 residues pruned to eliminate duplicates Z: 7 10.732 1.781 0.268 0.857 1.000 1.000 N 1.430 7 residues pruned to eliminate duplicates Z: 8 4.875 1.584 0.493 0.349 0.857 0.571 CB 1.071 8 residues pruned to eliminate duplicates Z: 7 6.666 1.601 0.345 0.717 0.833 0.667 N 1.246 7 residues pruned to eliminate duplicates Z: 8 5.475 1.633 0.526 0.380 0.857 0.714 N 1.100 6 residues pruned to eliminate duplicates Z: 7 7.265 1.744 0.623 0.566 0.833 0.833 O 1.179 7 residues pruned to eliminate duplicates Z: 8 4.784 1.797 0.149 0.413 0.857 0.429 N 1.119 8 residues pruned to eliminate duplicates 7 1.639 1.782 -0.164 0.146 0.667 0.167 CB 1.044 ? Z: 11 2.727 1.782 -0.028 0.327 0.800 0.400 CB 0.753 Z: 6 5.988 1.809 0.203 0.564 1.000 0.600 CB 1.157 Z: 15 10.543 1.619 0.782 0.499 0.786 0.500 CB 1.245 33 residues pruned to eliminate duplicates Z: 6 4.811 1.881 -0.215 0.673 1.000 0.400 CB 1.243 Z: 9 8.374 1.848 0.455 0.725 0.875 0.750 CB 1.028 15 residues pruned to eliminate duplicates Z: 6 3.783 1.904 -0.126 0.329 1.000 0.400 CB 1.225 Z: 6 6.335 1.803 0.281 0.792 0.800 0.800 CB 1.188 4 residues pruned to eliminate duplicates Z: 9 5.321 1.930 0.336 0.599 0.750 0.625 CB 0.885 9 residues pruned to eliminate duplicates Z: 25 11.294 1.759 0.382 0.349 0.875 0.458 CB 1.278 29 residues pruned to eliminate duplicates Z: 14 10.267 1.656 0.581 0.776 0.923 0.846 CB 0.923 15 residues pruned to eliminate duplicates Z: 15 10.942 1.611 0.463 0.795 0.857 0.714 CB 1.118 15 residues pruned to eliminate duplicates Z: 7 5.484 1.785 0.401 0.473 0.833 0.333 N 1.104 7 residues pruned to eliminate duplicates Z: 9 6.436 1.736 0.477 0.525 0.750 0.375 N 1.154 9 residues pruned to eliminate duplicates Z: 9 4.461 1.738 0.426 0.462 0.625 0.250 N 1.059 9 residues pruned to eliminate duplicates Z: 7 6.370 1.975 -0.097 0.698 0.833 0.500 CB 1.460 7 residues pruned to eliminate duplicates Z: 11 7.094 1.718 0.254 0.424 0.900 0.200 N 1.252 11 residues pruned to eliminate duplicates Z: 6 2.783 1.822 -0.026 0.400 0.600 0.200 CB 1.298 6 residues pruned to eliminate duplicates Z: 15 8.495 1.821 0.223 0.331 0.857 0.286 CB 1.430 Z: 11 7.664 1.793 -0.029 0.701 0.900 0.700 CB 1.287 20 residues pruned to eliminate duplicates Z: 9 13.581 1.908 0.112 0.914 1.000 1.000 CB 1.600 9 residues pruned to eliminate duplicates Z: 16 8.477 1.764 0.302 0.464 0.800 0.533 CB 1.236 16 residues pruned to eliminate duplicates Z: 12 5.562 1.825 0.274 0.324 0.636 0.273 N 1.375 12 residues pruned to eliminate duplicates Z: 13 6.756 1.719 0.383 0.400 0.917 0.333 CB 0.995 13 residues pruned to eliminate duplicates Z: 16 6.921 1.845 0.143 0.347 0.867 0.467 CB 1.155 16 residues pruned to eliminate duplicates Z: 17 5.473 1.721 0.146 0.209 0.875 0.500 N 1.118 16 residues pruned to eliminate duplicates Z: 7 7.692 1.816 0.081 0.681 1.000 1.000 CB 1.354 7 residues pruned to eliminate duplicates Z: 10 6.614 1.738 0.230 0.511 0.889 0.556 CB 1.148 9 residues pruned to eliminate duplicates Z: 6 8.249 1.910 0.240 0.813 1.000 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 7 6.556 1.665 0.106 0.812 1.000 0.667 O 1.108 Z: 9 9.526 1.948 0.280 0.451 0.875 0.375 CB 1.623 16 residues pruned to eliminate duplicates Z: 14 6.900 1.675 0.250 0.392 0.923 0.385 N 1.110 14 residues pruned to eliminate duplicates Z: 10 6.233 1.833 0.287 0.458 0.667 0.444 CB 1.379 10 residues pruned to eliminate duplicates Z: 6 3.374 2.047 -0.092 0.296 0.600 0.600 O 1.700 6 residues pruned to eliminate duplicates Z: 8 2.027 1.912 -0.406 0.497 0.714 0.429 CB 0.947 8 residues pruned to eliminate duplicates Z: 26 9.219 1.867 0.102 0.341 0.720 0.480 CB 1.479 9 residues pruned to eliminate duplicates Z: 10 10.173 1.810 0.056 0.767 1.000 0.778 O 1.400 10 residues pruned to eliminate duplicates Z: 7 13.008 2.076 0.164 0.764 1.000 0.500 N 1.738 7 residues pruned to eliminate duplicates Z: 9 8.789 1.896 0.175 0.655 0.875 0.625 N 1.380 9 residues pruned to eliminate duplicates Z: 14 7.364 1.781 0.059 0.519 0.769 0.462 N 1.381 14 residues pruned to eliminate duplicates Z: 8 6.804 1.946 0.010 0.664 0.857 0.714 N 1.312 8 residues pruned to eliminate duplicates Z: 12 13.743 1.882 0.266 0.698 1.000 0.727 N 1.452 17 residues pruned to eliminate duplicates Z: 8 5.032 1.669 0.185 0.762 0.857 0.571 N 0.889 8 residues pruned to eliminate duplicates Z: 6 2.999 2.005 0.199 0.396 0.400 0.000 CB 1.557 Z: 13 8.440 1.471 0.537 0.686 0.833 0.583 CB 1.090 17 residues pruned to eliminate duplicates Z: 10 7.870 1.736 0.276 0.729 0.889 0.667 CB 1.084 10 residues pruned to eliminate duplicates Z: 8 5.104 1.847 0.204 0.517 0.857 0.429 CB 0.995 8 residues pruned to eliminate duplicates Z: 14 6.214 1.501 0.641 0.364 0.769 0.462 N 1.052 14 residues pruned to eliminate duplicates Z: 9 4.963 1.613 0.453 0.537 0.750 0.625 N 0.963 9 residues pruned to eliminate duplicates Z: 10 8.238 1.756 0.792 0.483 0.778 0.333 N 1.141 Z: 10 6.520 1.622 0.349 0.578 0.778 0.333 CB 1.185 20 residues pruned to eliminate duplicates Z: 7 2.978 1.611 0.161 0.545 0.500 0.333 N 1.243 7 residues pruned to eliminate duplicates Z: 8 4.997 1.758 0.049 0.611 0.857 0.571 CB 1.075 6 residues pruned to eliminate duplicates Z: 8 9.061 1.759 0.629 0.786 0.857 0.857 CB 1.084 6 residues pruned to eliminate duplicates Z: 11 7.942 1.782 0.176 0.785 0.800 0.500 CB 1.166 19 residues pruned to eliminate duplicates Z: 8 5.899 1.861 0.610 0.737 0.571 0.429 CB 1.054 8 residues pruned to eliminate duplicates Z: 9 6.421 1.916 0.302 0.330 0.875 0.250 CB 1.254 17 residues pruned to eliminate duplicates Z: 14 6.577 1.735 0.523 0.289 0.692 0.462 N 1.264 9 residues pruned to eliminate duplicates Z: 11 8.818 1.783 0.808 0.582 0.700 0.500 N 1.141 6 residues pruned to eliminate duplicates Z: 11 5.579 1.608 0.629 0.473 0.800 0.400 CB 0.865 11 residues pruned to eliminate duplicates Z: 9 3.682 1.781 0.101 0.266 0.750 0.375 CB 1.156 9 residues pruned to eliminate duplicates Z: 14 9.601 1.854 0.346 0.505 0.769 0.308 CB 1.379 13 residues pruned to eliminate duplicates Z: 7 9.533 1.797 0.554 0.809 1.000 0.333 CB 1.065 16 residues pruned to eliminate duplicates Z: 11 7.883 1.730 0.508 0.733 0.800 0.500 CB 0.969 11 residues pruned to eliminate duplicates Z: 10 3.511 1.844 0.272 0.165 0.667 0.222 N 1.125 10 residues pruned to eliminate duplicates Z: 15 8.435 1.911 0.455 0.291 0.786 0.214 CB 1.305 15 residues pruned to eliminate duplicates Z: 15 7.560 1.713 0.412 0.308 0.857 0.500 CB 1.207 15 residues pruned to eliminate duplicates Z: 14 11.369 1.994 0.404 0.488 0.846 0.462 CB 1.347 261 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 6 F: 10 G: 8 H: 11 I: 9 J: 7 K: 12 L: 6 M: 11 N: 12 O: 8 P: 9 Q: 15 R: 9 S: 11 T: 28 U: 18 V: 12 W: 11 X: 10 Y: 14 CC for partial structure against native data = 15.22 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.438, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.495, Connect. = 0.592 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.646 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.653 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2578 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 626 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 4.938 1.625 0.205 0.579 0.727 0.273 O 0.969 B: 7 16.191 1.933 0.993 0.811 1.000 0.667 CB 1.309 C: 6 8.303 1.825 0.328 0.789 1.000 0.800 O 1.189 D: 7 2.331 1.755 -0.040 0.510 0.833 0.167 CB 0.671 E: 6 2.142 1.755 0.042 0.441 0.600 0.400 CB 0.928 F: 8 2.650 1.626 0.375 0.211 0.571 0.429 CB 1.103 G: 8 9.451 1.760 0.349 0.752 1.000 0.857 CB 1.201 7 1.574 1.540 0.510 0.136 0.333 0.167 N 1.302 ? H: 8 6.480 1.752 0.058 0.723 1.000 0.857 CB 1.080 I: 8 5.164 1.856 0.199 0.798 0.857 0.714 O 0.788 J: 8 3.329 1.461 0.695 0.305 0.714 0.286 N 0.884 K: 9 7.709 1.809 0.514 0.782 1.000 0.625 CB 0.776 L: 12 9.915 1.898 0.145 0.778 0.909 0.455 O 1.184 8 residues pruned to eliminate duplicates M: 7 3.350 1.375 0.403 0.639 0.667 0.667 N 0.934 N: 8 8.376 1.742 0.469 0.673 0.857 0.571 CB 1.230 O: 7 9.777 1.662 0.344 0.877 1.000 1.000 CB 1.298 P: 9 2.441 1.688 0.311 0.275 0.875 0.625 CB 0.575 Q: 8 10.017 1.794 0.318 0.840 1.000 0.857 CB 1.196 R: 6 2.141 1.372 0.634 0.299 0.600 0.400 O 0.891 S: 6 2.809 1.557 0.035 0.461 0.800 0.600 CB 1.014 T: 7 5.932 1.664 0.566 0.456 0.667 0.500 N 1.458 U: 6 3.467 1.737 0.042 0.573 0.800 0.600 CB 0.997 V: 7 9.152 1.527 0.467 0.848 1.000 0.500 N 1.237 6 residues pruned to eliminate duplicates W: 10 9.569 1.760 0.770 0.876 0.889 0.667 CB 0.837 X: 7 3.787 1.586 0.372 0.479 0.667 0.667 CB 1.088 Y: 8 7.917 1.784 -0.018 0.799 1.000 0.714 N 1.314 Z: 6 2.116 1.864 -0.099 0.698 0.800 0.400 CB 0.588 Z: 6 2.901 1.555 0.048 0.791 0.800 0.600 CB 0.771 Z: 12 6.217 1.666 0.471 0.304 0.818 0.455 N 1.162 Z: 6 3.098 1.426 0.398 0.300 0.800 0.400 O 1.086 Z: 6 6.563 1.730 0.533 0.768 0.800 0.600 CB 1.091 Z: 6 4.990 1.834 0.031 0.733 0.800 0.600 O 1.197 Z: 10 8.183 1.890 0.201 0.712 0.778 0.556 O 1.276 Z: 8 16.149 1.995 0.724 0.865 1.000 0.857 CB 1.300 9 residues pruned to eliminate duplicates 6 1.405 1.504 0.772 0.609 0.800 0.400 CB 0.266 ? Z: 12 2.896 1.466 0.332 0.221 0.545 0.364 CB 1.137 Z: 7 4.106 1.889 0.520 0.403 0.833 0.500 CB 0.776 Z: 6 6.905 1.486 0.622 0.771 0.800 0.600 N 1.259 6 1.977 1.504 0.381 0.286 0.600 0.400 N 0.902 ? Z: 6 4.133 1.872 0.042 0.436 1.000 0.800 CB 1.012 Z: 8 5.058 1.579 1.002 0.443 0.571 0.429 N 1.123 Z: 6 3.796 1.608 0.742 0.297 0.600 0.400 O 1.267 Z: 8 7.115 1.579 0.475 0.795 0.857 0.429 O 1.040 Z: 6 5.318 1.432 0.297 0.822 1.000 0.800 N 0.969 6 1.699 1.393 0.054 0.291 0.600 0.400 N 1.091 ? Z: 9 6.529 1.827 0.204 0.724 0.875 0.875 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 12.025 1.857 0.641 0.859 0.857 0.714 CB 1.280 Z: 10 4.144 1.544 0.622 0.421 0.556 0.333 CB 1.078 Z: 8 6.034 1.492 0.174 0.808 1.000 0.714 CB 0.995 Z: 6 10.242 1.656 0.712 0.842 1.000 0.600 CB 1.203 Z: 9 5.214 1.461 0.132 0.725 1.000 0.750 CB 0.910 Z: 6 2.750 1.838 -0.101 0.643 0.800 0.600 O 0.814 Z: 12 4.526 1.491 0.442 0.186 0.818 0.455 CB 1.131 Z: 6 6.588 2.058 0.585 0.334 0.600 0.400 N 1.804 Z: 6 5.477 1.419 0.740 0.412 1.000 0.800 CB 1.088 Z: 6 7.073 1.638 0.431 0.811 1.000 0.600 CB 1.029 Z: 6 5.979 1.510 0.472 0.485 1.000 1.000 O 1.221 Z: 6 3.266 1.690 -0.184 0.641 0.800 0.800 CB 1.160 Z: 16 8.183 1.704 0.585 0.357 0.800 0.467 CB 1.141 6 residues pruned to eliminate duplicates Z: 10 12.454 1.897 0.460 0.702 0.889 0.333 O 1.402 12 residues pruned to eliminate duplicates Z: 9 13.714 1.991 0.414 0.713 0.875 0.750 O 1.623 Z: 6 2.122 1.550 0.332 0.283 0.600 0.200 CB 0.978 Z: 9 8.141 1.704 0.245 0.846 1.000 1.000 CB 1.007 19 residues pruned to eliminate duplicates Z: 6 3.194 1.259 0.213 0.772 0.800 0.600 O 0.918 Z: 7 3.361 1.381 0.481 0.562 0.667 0.667 CB 0.947 Z: 8 2.464 1.217 0.489 0.071 0.857 0.143 O 1.049 Z: 9 5.739 1.454 0.682 0.426 0.750 0.250 N 1.195 Z: 6 6.925 2.060 0.230 0.881 1.000 1.000 CB 0.886 Z: 12 10.733 1.731 0.377 0.838 0.818 0.636 CB 1.240 Z: 9 3.528 1.486 0.867 0.300 0.625 0.375 CB 0.899 Z: 9 2.452 1.434 0.691 0.126 0.625 0.375 CB 0.914 8 residues pruned to eliminate duplicates Z: 7 3.495 1.374 0.634 0.247 0.833 0.500 CB 1.021 Z: 7 12.542 1.657 0.895 0.746 1.000 0.833 CA 1.309 Z: 15 7.078 1.726 0.248 0.376 0.786 0.571 N 1.275 5 residues pruned to eliminate duplicates Z: 10 5.298 1.718 0.169 0.573 0.778 0.333 CB 1.053 10 residues pruned to eliminate duplicates Z: 8 2.758 1.483 0.726 0.210 0.714 0.571 CB 0.802 Z: 7 2.093 1.493 0.230 0.361 0.500 0.333 CB 1.080 Z: 10 5.166 1.417 0.428 0.378 0.889 0.444 CB 1.090 Z: 9 9.511 1.837 0.198 0.583 1.000 0.375 N 1.410 Z: 8 5.267 1.598 0.144 0.769 0.714 0.571 CB 1.201 Z: 7 7.296 1.737 0.465 0.698 1.000 0.500 CB 0.978 Z: 7 7.667 1.785 0.400 0.811 0.833 0.833 O 1.147 Z: 7 2.788 1.444 0.042 0.250 0.833 0.333 CB 1.211 Z: 7 6.198 1.395 1.191 0.596 0.833 0.500 N 0.907 Z: 8 6.156 1.766 0.173 0.702 0.857 0.571 CB 1.090 8 residues pruned to eliminate duplicates Z: 6 2.261 1.482 0.158 0.332 0.800 0.600 CB 0.886 Z: 6 7.348 1.242 1.008 0.836 1.000 0.800 CB 0.987 5 residues pruned to eliminate duplicates Z: 11 13.199 1.941 0.371 0.791 0.800 0.800 CB 1.518 6 2.000 1.811 0.439 0.100 0.600 0.200 N 0.953 ? Z: 6 10.190 1.774 0.456 0.826 1.000 1.000 N 1.331 6 residues pruned to eliminate duplicates Z: 22 6.456 1.688 0.181 0.332 0.762 0.381 CB 1.115 Z: 10 5.175 1.632 0.158 0.397 0.889 0.222 N 1.145 Z: 9 5.022 1.718 0.381 0.664 0.750 0.375 CB 0.857 Z: 6 2.568 1.353 0.783 0.387 0.600 0.600 CB 0.894 Z: 14 5.700 1.541 0.158 0.478 0.846 0.308 N 1.071 15 residues pruned to eliminate duplicates Z: 8 2.105 1.448 -0.019 0.336 0.714 0.286 O 0.938 Z: 14 6.389 1.623 0.519 0.333 0.769 0.231 CB 1.121 12 residues pruned to eliminate duplicates 6 0.859 1.208 0.040 0.100 0.600 0.200 CB 0.850 ? Z: 6 5.495 1.360 0.737 0.417 1.000 0.400 N 1.134 Z: 8 2.830 1.730 0.198 0.292 0.571 0.143 N 1.140 Z: 7 4.296 1.599 0.752 0.347 0.667 0.333 N 1.108 Z: 11 10.384 1.959 0.120 0.665 0.900 0.500 O 1.427 6 residues pruned to eliminate duplicates Z: 10 3.035 1.401 0.620 0.270 0.667 0.222 CB 0.868 Z: 13 4.156 1.344 0.519 0.270 0.750 0.417 CB 1.018 Z: 8 7.604 1.989 0.491 0.880 1.000 1.000 CB 0.702 7 residues pruned to eliminate duplicates Z: 6 10.999 1.793 0.507 0.817 1.000 0.800 O 1.382 6 residues pruned to eliminate duplicates 6 0.443 1.203 -0.010 0.312 0.600 0.600 N 0.341 ? Z: 6 2.207 1.552 0.243 0.360 0.600 0.600 CB 0.992 6 1.954 1.085 0.357 0.370 0.800 0.400 CB 0.853 ? Z: 8 8.999 1.532 0.713 0.832 0.857 0.571 N 1.136 7 1.619 1.458 0.309 0.260 0.500 0.500 O 0.912 ? Z: 10 3.261 1.208 0.553 0.269 0.778 0.333 CB 0.969 Z: 8 5.520 1.545 0.301 0.542 0.857 0.714 CB 1.162 12 residues pruned to eliminate duplicates Z: 15 6.560 1.759 0.405 0.367 0.857 0.643 CB 0.955 13 residues pruned to eliminate duplicates Z: 8 2.399 1.673 0.780 0.188 0.429 0.143 CB 1.033 Z: 6 4.841 1.421 0.711 0.719 1.000 0.400 N 0.730 6 1.974 1.315 0.456 0.347 0.800 0.800 CB 0.681 ? Z: 6 3.071 1.430 0.603 0.440 0.600 0.600 C 1.062 6 1.780 1.174 0.480 0.374 0.600 0.400 CB 0.873 ? 7 1.601 1.256 0.888 0.105 0.500 0.167 CB 0.911 ? Z: 6 5.977 1.585 0.302 0.839 1.000 0.800 CB 0.967 Z: 6 2.444 1.542 0.459 0.297 0.600 0.400 O 1.015 Z: 8 4.360 1.524 0.219 0.346 0.857 0.571 CB 1.223 7 residues pruned to eliminate duplicates Z: 8 2.821 1.192 0.054 0.507 0.857 0.857 CB 0.984 Z: 6 2.074 1.351 0.191 0.313 0.800 0.400 CB 0.886 6 residues pruned to eliminate duplicates Z: 6 4.224 1.554 0.169 0.392 1.000 0.800 O 1.165 7 1.274 1.310 0.744 0.249 0.500 0.500 CB 0.608 ? Z: 7 3.398 1.361 0.565 0.336 0.667 0.500 O 1.169 Z: 8 5.300 1.659 0.365 0.400 0.714 0.429 CB 1.376 3 residues pruned to eliminate duplicates Z: 7 6.446 1.856 0.368 0.551 0.833 0.333 CB 1.184 7 residues pruned to eliminate duplicates Z: 9 8.199 1.786 0.392 0.686 0.750 0.625 O 1.311 9 residues pruned to eliminate duplicates Z: 11 19.154 1.909 0.718 0.785 1.000 0.800 CB 1.437 10 residues pruned to eliminate duplicates Z: 6 3.031 1.260 0.503 0.379 0.800 0.600 N 1.017 Z: 6 2.778 1.282 0.448 0.616 0.800 0.800 CB 0.749 6 0.857 1.255 0.136 0.300 0.800 0.800 CB 0.420 ? Z: 9 3.267 1.385 0.437 0.308 0.625 0.250 N 1.149 Z: 6 3.685 1.468 0.734 0.661 0.600 0.600 O 0.929 Z: 7 8.488 1.904 0.754 0.769 1.000 0.667 CB 0.818 6 residues pruned to eliminate duplicates Z: 8 3.439 1.576 0.354 0.358 0.714 0.571 CB 0.994 Using tripeptides from previous cycle as seeds Z: 7 6.465 1.851 0.081 0.748 0.833 0.667 CB 1.269 7 residues pruned to eliminate duplicates Z: 7 6.266 1.740 0.499 0.497 0.667 0.500 N 1.476 7 residues pruned to eliminate duplicates Z: 7 8.363 1.756 0.252 0.867 1.000 0.833 O 1.136 7 residues pruned to eliminate duplicates Z: 6 10.486 2.033 0.134 0.847 1.000 0.800 O 1.511 7 residues pruned to eliminate duplicates Z: 9 5.015 1.325 0.410 0.694 0.875 0.750 CB 0.908 Z: 7 7.077 1.415 0.554 0.794 1.000 0.833 CB 1.015 9 residues pruned to eliminate duplicates Z: 6 4.385 1.556 0.183 0.858 1.000 1.000 CB 0.784 6 residues pruned to eliminate duplicates 6 1.648 1.503 0.186 0.116 0.600 0.000 CB 1.118 ? Z: 17 3.708 1.606 0.303 0.240 0.562 0.250 CB 1.065 Z: 8 5.865 1.625 0.115 0.576 0.857 0.571 O 1.327 Z: 6 5.726 1.819 0.206 0.573 0.800 0.400 O 1.359 6 residues pruned to eliminate duplicates Z: 7 3.258 1.682 0.354 0.337 0.667 0.333 O 1.047 7 residues pruned to eliminate duplicates Z: 10 10.676 1.887 0.369 0.634 0.889 0.556 N 1.366 18 residues pruned to eliminate duplicates Z: 9 12.430 1.807 0.495 0.793 1.000 0.625 CB 1.258 9 residues pruned to eliminate duplicates Z: 9 17.319 2.000 0.910 0.904 0.875 0.875 N 1.304 10 residues pruned to eliminate duplicates Z: 8 12.386 2.033 0.491 0.898 1.000 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 11 11.932 2.121 0.626 0.592 0.800 0.500 CB 1.253 8 residues pruned to eliminate duplicates Z: 10 12.807 2.087 0.719 0.647 0.778 0.556 CB 1.334 10 residues pruned to eliminate duplicates Z: 13 12.482 1.988 0.582 0.523 0.833 0.333 CB 1.344 12 residues pruned to eliminate duplicates Z: 6 7.563 2.130 0.297 0.358 1.000 0.400 CB 1.426 6 residues pruned to eliminate duplicates Z: 11 10.840 2.011 0.442 0.635 0.800 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 7 9.310 1.852 0.495 0.672 1.000 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 10.330 2.091 0.583 0.740 0.833 0.667 CB 1.233 7 residues pruned to eliminate duplicates Z: 7 8.430 1.913 0.431 0.748 0.833 0.667 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 8.850 2.060 0.357 0.736 0.833 0.500 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 15.217 1.984 0.779 0.846 1.000 0.833 CB 1.307 7 residues pruned to eliminate duplicates Z: 7 14.383 2.023 0.564 0.837 1.000 0.500 CB 1.388 7 residues pruned to eliminate duplicates Z: 8 10.027 1.860 0.737 0.657 1.000 0.714 CB 1.014 7 residues pruned to eliminate duplicates Z: 8 6.658 1.644 0.307 0.761 0.857 0.714 CB 1.084 7 residues pruned to eliminate duplicates Z: 7 6.224 1.606 0.327 0.731 0.833 0.667 O 1.162 7 residues pruned to eliminate duplicates Z: 14 5.139 1.556 0.517 0.362 0.615 0.462 CB 1.138 25 residues pruned to eliminate duplicates Z: 9 9.387 1.626 0.653 0.707 0.875 0.625 CB 1.169 10 residues pruned to eliminate duplicates Z: 8 5.210 1.713 0.423 0.466 0.714 0.286 CB 1.170 8 residues pruned to eliminate duplicates Z: 11 13.480 2.032 0.147 0.840 0.900 0.500 O 1.517 21 residues pruned to eliminate duplicates Z: 11 22.481 2.031 0.606 0.820 1.000 0.600 O 1.650 11 residues pruned to eliminate duplicates Z: 12 10.570 2.037 0.204 0.683 0.727 0.455 O 1.511 12 residues pruned to eliminate duplicates Z: 11 10.377 2.080 0.047 0.727 0.800 0.500 O 1.534 11 residues pruned to eliminate duplicates Z: 13 9.573 1.927 0.411 0.540 0.667 0.417 CB 1.466 13 residues pruned to eliminate duplicates Z: 12 10.310 1.981 0.277 0.650 0.727 0.455 O 1.469 12 residues pruned to eliminate duplicates Z: 6 6.421 1.927 0.379 0.367 0.800 0.200 N 1.557 6 residues pruned to eliminate duplicates Z: 10 6.701 1.879 0.713 0.352 0.556 0.222 CB 1.466 10 residues pruned to eliminate duplicates Z: 8 7.609 1.885 0.891 0.542 0.571 0.143 N 1.355 8 residues pruned to eliminate duplicates Z: 9 12.292 1.918 0.979 0.533 0.750 0.375 O 1.477 9 residues pruned to eliminate duplicates Z: 6 3.074 1.747 0.149 0.466 0.600 0.600 CB 1.182 Z: 6 7.721 1.898 0.414 0.563 0.800 0.600 CB 1.513 5 residues pruned to eliminate duplicates Z: 6 10.638 2.108 0.632 0.447 1.000 0.400 N 1.460 6 residues pruned to eliminate duplicates Z: 10 10.760 1.821 0.642 0.652 0.778 0.556 CB 1.339 8 residues pruned to eliminate duplicates Z: 6 4.780 1.998 0.227 0.591 0.600 0.400 O 1.332 6 residues pruned to eliminate duplicates Z: 10 5.275 1.857 0.381 0.314 0.667 0.556 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 6.988 1.920 0.360 0.454 0.667 0.222 O 1.402 9 residues pruned to eliminate duplicates Z: 6 5.159 1.978 0.460 0.706 0.800 0.600 CB 0.828 6 residues pruned to eliminate duplicates Z: 10 10.189 1.881 0.662 0.737 0.889 0.556 CB 0.988 11 residues pruned to eliminate duplicates Z: 9 4.423 1.738 0.843 0.525 0.625 0.375 CB 0.762 8 residues pruned to eliminate duplicates Z: 7 4.567 1.632 0.206 0.316 0.833 0.500 CB 1.393 Z: 7 4.723 1.640 0.208 0.391 0.833 0.500 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 2.983 1.711 0.311 0.474 1.000 0.800 CB 0.611 6 residues pruned to eliminate duplicates Z: 9 3.567 1.890 0.335 0.371 0.500 0.375 CB 1.147 14 residues pruned to eliminate duplicates Z: 6 5.809 1.626 0.561 0.784 1.000 0.800 O 0.797 5 residues pruned to eliminate duplicates Z: 6 5.046 1.622 0.321 0.769 0.800 0.800 CB 1.038 5 residues pruned to eliminate duplicates Z: 7 3.395 1.535 0.221 0.610 0.667 0.000 CB 1.000 7 residues pruned to eliminate duplicates Z: 11 2.952 1.636 0.169 0.246 0.600 0.300 N 1.089 6 residues pruned to eliminate duplicates Z: 7 6.679 1.807 0.134 0.648 0.833 0.333 O 1.391 11 residues pruned to eliminate duplicates Z: 6 4.214 1.548 0.262 0.474 0.800 0.600 CB 1.239 Z: 11 20.362 2.005 0.566 0.711 1.000 0.800 N 1.693 15 residues pruned to eliminate duplicates Z: 11 13.441 1.963 0.356 0.669 0.800 0.500 N 1.708 11 residues pruned to eliminate duplicates Z: 12 9.188 1.957 0.189 0.457 0.909 0.364 CB 1.367 16 residues pruned to eliminate duplicates Z: 10 9.942 1.939 0.174 0.609 0.778 0.333 CB 1.689 10 residues pruned to eliminate duplicates Z: 11 6.094 1.900 0.454 0.399 0.600 0.300 N 1.293 11 residues pruned to eliminate duplicates Z: 13 10.679 1.887 0.290 0.555 0.917 0.417 CB 1.310 13 residues pruned to eliminate duplicates Z: 25 11.226 1.755 0.364 0.462 0.833 0.458 CB 1.194 25 residues pruned to eliminate duplicates Z: 10 15.496 2.024 0.517 0.647 0.889 0.556 CB 1.650 10 residues pruned to eliminate duplicates Z: 14 6.003 1.600 0.536 0.318 0.769 0.385 CB 1.077 14 residues pruned to eliminate duplicates Z: 8 4.017 1.472 0.264 0.424 0.857 0.286 N 1.030 Z: 8 11.244 1.575 0.602 0.774 1.000 0.286 N 1.323 8 residues pruned to eliminate duplicates Z: 7 8.779 1.584 0.291 0.849 1.000 0.500 CB 1.299 7 residues pruned to eliminate duplicates Z: 7 6.069 1.741 0.832 0.545 0.667 0.333 CB 1.116 7 residues pruned to eliminate duplicates Z: 9 5.686 1.683 0.543 0.451 0.625 0.250 CB 1.303 9 residues pruned to eliminate duplicates Z: 7 5.156 1.759 0.567 0.624 0.667 0.500 CB 1.019 7 residues pruned to eliminate duplicates Z: 7 4.902 1.579 0.160 0.494 1.000 0.333 CB 1.099 6 residues pruned to eliminate duplicates Z: 9 7.171 1.632 0.281 0.743 0.875 0.375 CB 1.115 9 residues pruned to eliminate duplicates Z: 6 8.703 1.713 0.473 0.870 1.000 0.800 O 1.126 7 residues pruned to eliminate duplicates Z: 7 9.712 1.859 0.351 0.762 1.000 0.667 CB 1.251 7 residues pruned to eliminate duplicates Z: 9 4.989 1.598 0.691 0.324 0.750 0.375 O 1.057 9 residues pruned to eliminate duplicates Z: 11 9.141 1.690 0.311 0.512 1.000 0.500 N 1.289 9 residues pruned to eliminate duplicates Z: 10 5.461 1.610 0.465 0.327 0.889 0.333 N 1.050 10 residues pruned to eliminate duplicates Z: 22 10.587 1.861 0.198 0.433 0.810 0.476 N 1.372 24 residues pruned to eliminate duplicates Z: 7 5.884 1.843 -0.029 0.630 1.000 1.000 CB 1.188 Z: 6 5.826 1.978 -0.108 0.545 1.000 1.000 CB 1.413 6 residues pruned to eliminate duplicates Z: 7 8.426 1.772 0.385 0.644 0.833 0.667 N 1.470 14 residues pruned to eliminate duplicates Z: 15 10.027 1.883 0.187 0.367 0.857 0.214 CB 1.612 15 residues pruned to eliminate duplicates Z: 13 5.616 1.831 0.273 0.334 0.667 0.250 CB 1.251 13 residues pruned to eliminate duplicates Z: 16 10.538 1.922 0.091 0.398 0.933 0.533 N 1.549 42 residues pruned to eliminate duplicates Z: 9 4.083 1.726 0.264 0.443 0.750 0.250 CB 0.936 7 1.364 1.334 0.272 0.392 0.500 0.333 O 0.736 ? Z: 6 3.618 1.814 0.376 0.549 0.800 0.400 CB 0.772 6 residues pruned to eliminate duplicates Z: 6 2.656 1.771 -0.030 0.280 0.800 0.200 CB 1.108 12 residues pruned to eliminate duplicates Z: 6 2.479 1.652 0.230 0.425 0.800 0.400 N 0.737 Z: 7 4.626 1.644 0.499 0.686 0.833 0.833 CB 0.776 4 residues pruned to eliminate duplicates Z: 7 6.710 1.727 0.529 0.778 0.833 0.833 CB 0.974 5 residues pruned to eliminate duplicates Z: 11 9.385 1.655 0.451 0.699 0.800 0.500 CB 1.289 17 residues pruned to eliminate duplicates Z: 6 9.623 1.718 0.682 0.821 1.000 1.000 CB 1.127 6 residues pruned to eliminate duplicates Z: 6 3.122 1.746 0.418 0.461 0.800 0.600 CB 0.734 Z: 6 10.908 1.813 0.704 0.857 1.000 1.000 CB 1.163 12 residues pruned to eliminate duplicates Z: 7 3.628 1.958 0.404 0.385 0.667 0.333 CB 0.914 7 residues pruned to eliminate duplicates Z: 12 7.203 1.873 -0.104 0.563 1.000 0.545 N 1.217 12 residues pruned to eliminate duplicates Z: 11 6.346 1.845 0.156 0.455 0.900 0.600 N 1.095 11 residues pruned to eliminate duplicates Z: 12 8.834 1.869 0.008 0.523 1.000 0.455 CB 1.382 28 residues pruned to eliminate duplicates Z: 9 7.748 1.655 0.272 0.786 0.875 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 10 6.607 1.750 0.039 0.511 0.889 0.556 N 1.348 10 residues pruned to eliminate duplicates Z: 14 6.061 1.754 0.201 0.355 0.769 0.462 CB 1.212 14 residues pruned to eliminate duplicates Z: 12 6.084 1.806 0.287 0.540 0.636 0.364 CB 1.192 12 residues pruned to eliminate duplicates Z: 9 3.298 1.762 0.120 0.289 0.625 0.250 N 1.198 Z: 7 3.050 1.814 0.004 0.392 0.667 0.667 CB 1.149 6 0.754 1.765 -0.378 0.661 0.800 0.800 CB 0.330 ? Z: 12 7.801 1.559 0.354 0.700 0.909 0.636 CB 1.022 Z: 8 6.372 1.661 0.249 0.586 0.714 0.429 O 1.496 8 residues pruned to eliminate duplicates Z: 8 8.499 1.761 0.995 0.225 1.000 0.286 O 1.261 Z: 6 4.085 1.787 1.014 0.356 0.600 0.400 CB 0.988 Z: 8 7.307 1.571 0.471 0.765 1.000 0.571 CB 0.945 7 residues pruned to eliminate duplicates Z: 8 5.785 1.582 0.602 0.704 0.857 0.714 CB 0.836 Z: 6 5.911 1.683 0.654 0.583 0.800 0.600 CB 1.095 5 residues pruned to eliminate duplicates Z: 6 5.218 1.723 0.445 0.641 0.600 0.400 O 1.369 6 residues pruned to eliminate duplicates Z: 6 4.142 1.839 0.293 0.380 0.600 0.200 N 1.475 6 residues pruned to eliminate duplicates Z: 11 7.800 1.784 0.410 0.802 0.900 0.700 CB 0.837 11 residues pruned to eliminate duplicates Z: 11 8.918 1.800 0.183 0.793 0.800 0.700 CB 1.281 11 residues pruned to eliminate duplicates Z: 14 6.146 1.680 0.128 0.531 0.769 0.385 CB 1.134 14 residues pruned to eliminate duplicates Z: 9 5.442 1.850 0.118 0.717 0.750 0.625 CB 1.019 9 residues pruned to eliminate duplicates Z: 11 4.075 1.694 0.001 0.351 0.700 0.200 O 1.276 11 residues pruned to eliminate duplicates Z: 7 2.404 1.856 0.016 0.256 0.500 0.333 N 1.378 7 residues pruned to eliminate duplicates Z: 8 3.409 1.553 0.951 0.308 0.571 0.286 N 0.921 Z: 9 6.598 1.856 0.502 0.545 0.625 0.375 CB 1.282 Z: 9 10.022 2.007 0.276 0.761 0.875 0.500 CB 1.254 21 residues pruned to eliminate duplicates Z: 7 6.511 1.834 0.378 0.672 0.833 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 4.030 1.903 0.146 0.518 0.667 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 6.812 1.899 0.387 0.598 1.000 0.857 CB 0.891 9 residues pruned to eliminate duplicates Z: 13 9.118 1.674 0.465 0.583 0.750 0.583 N 1.321 11 residues pruned to eliminate duplicates Z: 10 21.908 1.966 1.212 0.681 1.000 0.556 CB 1.421 12 residues pruned to eliminate duplicates Z: 7 9.912 1.701 0.749 0.847 0.833 0.833 N 1.212 6 residues pruned to eliminate duplicates Z: 8 9.137 1.641 0.464 0.774 1.000 0.571 CB 1.128 7 residues pruned to eliminate duplicates Z: 13 11.306 1.787 0.507 0.826 0.917 0.667 CB 0.996 13 residues pruned to eliminate duplicates Z: 9 11.965 1.725 0.342 0.851 1.000 0.750 CB 1.353 8 residues pruned to eliminate duplicates Z: 12 14.471 1.869 0.598 0.793 0.909 0.727 CB 1.243 12 residues pruned to eliminate duplicates 238 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 9 D: 7 E: 6 F: 8 G: 10 H: 11 I: 7 J: 7 K: 8 L: 6 M: 13 N: 9 O: 12 P: 7 Q: 9 R: 17 S: 8 T: 11 U: 18 V: 8 W: 12 X: 7 Y: 13 CC for partial structure against native data = 13.69 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.421, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.556, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.565, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2526 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 607 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.229 1.880 0.332 0.852 1.000 0.714 O 1.142 B: 10 11.591 1.910 0.384 0.839 0.889 0.778 CB 1.228 C: 9 6.714 1.963 0.521 0.607 0.875 0.625 CB 0.821 D: 6 6.383 1.898 0.451 0.458 1.000 0.800 CB 1.083 E: 6 6.398 1.759 0.419 0.629 1.000 0.600 CB 1.016 F: 12 13.732 1.976 0.391 0.717 1.000 0.545 CB 1.238 G: 7 6.932 1.930 0.123 0.823 1.000 0.833 O 0.988 7 residues pruned to eliminate duplicates H: 10 10.714 1.965 0.690 0.753 0.778 0.778 CB 1.104 10 residues pruned to eliminate duplicates I: 7 7.320 1.880 0.207 0.588 0.833 0.667 O 1.452 J: 7 3.067 1.551 0.552 0.247 0.667 0.333 CB 1.045 K: 7 7.341 1.946 0.809 0.813 0.833 0.833 CB 0.778 L: 6 5.927 1.723 0.156 0.832 0.800 0.800 CB 1.248 M: 8 8.246 2.007 0.601 0.669 0.714 0.714 CB 1.161 8 residues pruned to eliminate duplicates N: 7 5.975 1.952 0.026 0.791 1.000 0.667 CB 0.943 O: 9 14.844 2.050 0.326 0.861 1.000 1.000 CB 1.418 P: 7 10.358 2.046 0.482 0.695 0.833 0.667 CB 1.401 Q: 7 5.520 1.766 0.047 0.678 0.833 0.333 CB 1.242 6 residues pruned to eliminate duplicates R: 8 9.691 1.986 0.461 0.749 0.714 0.571 CB 1.415 7 residues pruned to eliminate duplicates S: 6 7.841 2.040 0.384 0.786 1.000 1.000 CB 0.966 6 residues pruned to eliminate duplicates T: 8 7.326 1.670 0.303 0.760 0.857 0.429 CB 1.178 U: 8 7.141 1.711 0.080 0.747 0.857 0.429 N 1.367 V: 6 10.506 2.010 0.262 0.830 1.000 1.000 CB 1.393 W: 9 16.461 1.964 0.508 0.864 1.000 1.000 CB 1.441 9 residues pruned to eliminate duplicates X: 7 2.338 1.847 -0.163 0.564 0.667 0.500 CB 0.871 Y: 11 5.617 1.604 0.659 0.298 0.800 0.600 CB 1.046 Z: 7 4.328 1.563 0.493 0.733 0.833 0.667 CB 0.736 Z: 6 5.103 1.676 0.241 0.441 1.000 0.200 O 1.167 Z: 8 14.954 2.092 0.545 0.623 0.857 0.857 CB 1.818 8 residues pruned to eliminate duplicates Z: 8 2.880 1.786 0.056 0.309 0.714 0.571 CB 0.999 Z: 9 15.436 1.970 0.433 0.858 1.000 0.750 CB 1.424 9 residues pruned to eliminate duplicates Z: 11 5.310 1.414 0.807 0.242 0.800 0.400 N 1.107 Z: 9 4.278 1.567 0.645 0.185 0.625 0.375 O 1.370 Z: 8 6.774 1.663 0.420 0.800 0.857 0.857 CB 0.972 7 residues pruned to eliminate duplicates Z: 6 8.810 1.943 0.417 0.733 1.000 0.400 CB 1.161 Z: 9 5.683 1.769 0.221 0.342 0.875 0.500 N 1.263 Z: 9 3.985 1.486 0.408 0.186 0.750 0.125 N 1.309 Z: 6 7.330 1.734 0.248 0.566 1.000 0.800 N 1.422 Z: 9 8.517 1.844 0.446 0.765 0.750 0.375 CB 1.190 9 residues pruned to eliminate duplicates Z: 7 3.888 1.872 -0.161 0.753 1.000 0.833 CB 0.806 7 residues pruned to eliminate duplicates Z: 8 6.544 2.043 -0.042 0.768 0.857 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 6 3.335 1.417 0.668 0.592 0.600 0.600 CB 0.963 Z: 6 4.792 1.977 -0.143 0.794 1.000 1.000 CB 0.978 7 residues pruned to eliminate duplicates Z: 6 5.583 1.932 -0.160 0.565 1.000 0.200 CB 1.444 5 residues pruned to eliminate duplicates Z: 7 7.761 1.728 0.406 0.669 0.833 0.667 O 1.339 Z: 8 6.135 1.635 0.374 0.730 0.857 0.714 CB 0.979 Z: 6 7.438 1.830 0.557 0.758 0.800 0.600 CB 1.160 Z: 6 7.968 1.943 0.306 0.645 0.800 0.600 O 1.533 14 residues pruned to eliminate duplicates Z: 6 4.439 1.770 0.272 0.871 0.800 0.800 CB 0.804 6 residues pruned to eliminate duplicates 6 1.036 1.357 0.435 0.313 0.400 0.400 CB 0.732 ? Z: 10 7.521 1.294 0.550 0.670 1.000 0.444 CB 1.068 8 residues pruned to eliminate duplicates Z: 12 15.434 1.928 0.335 0.812 0.909 0.818 O 1.517 8 residues pruned to eliminate duplicates Z: 10 5.438 1.597 0.440 0.410 0.778 0.444 O 1.113 Z: 7 5.850 1.790 0.170 0.671 0.833 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 3.326 1.707 0.256 0.243 0.667 0.667 CB 1.279 Z: 22 9.412 1.834 0.025 0.394 0.857 0.333 CB 1.425 22 residues pruned to eliminate duplicates Z: 9 11.516 1.973 0.379 0.773 0.750 0.625 N 1.567 Z: 8 4.142 1.569 0.158 0.447 0.857 0.429 CB 1.062 Z: 9 19.663 2.043 0.583 0.823 1.000 0.625 N 1.624 8 residues pruned to eliminate duplicates Z: 7 4.414 1.682 0.355 0.728 0.667 0.667 CB 0.965 Z: 7 2.615 1.547 0.240 0.371 1.000 0.333 CB 0.638 Z: 9 4.747 1.713 0.086 0.851 1.000 0.750 CB 0.668 Z: 7 7.186 1.592 0.463 0.672 0.833 0.667 N 1.290 5 residues pruned to eliminate duplicates Z: 8 7.169 1.703 0.152 0.828 1.000 0.714 CB 1.039 Z: 9 4.097 1.690 0.362 0.274 0.875 0.500 CB 0.929 Z: 9 5.848 1.447 0.716 0.663 0.750 0.625 CB 0.954 Z: 12 4.831 1.621 0.233 0.336 0.727 0.545 O 1.199 Z: 17 10.934 1.854 0.555 0.357 0.812 0.500 N 1.362 13 residues pruned to eliminate duplicates Z: 7 10.277 1.994 0.225 0.658 0.833 0.500 CB 1.780 Z: 6 4.431 1.786 0.610 0.295 0.600 0.600 O 1.446 Z: 6 2.223 1.500 0.423 0.265 0.600 0.200 CB 1.015 Z: 6 4.138 1.606 0.449 0.444 0.800 0.600 CB 1.053 Z: 11 7.063 1.743 0.687 0.713 0.800 0.700 CB 0.783 11 residues pruned to eliminate duplicates Z: 9 3.139 1.628 -0.051 0.228 0.750 0.500 CB 1.315 Z: 6 4.433 1.646 0.115 0.736 0.800 0.600 CB 1.092 Z: 6 7.409 1.657 0.631 0.687 0.800 0.600 O 1.291 Z: 8 2.131 1.553 0.436 0.324 0.429 0.286 CB 1.023 Z: 6 5.015 1.602 0.522 0.476 0.800 0.600 O 1.178 Z: 8 7.963 1.673 0.363 0.787 0.857 0.571 O 1.196 4 residues pruned to eliminate duplicates Z: 7 3.469 1.418 0.865 0.397 0.667 0.667 CB 0.896 Z: 9 7.696 1.955 0.316 0.620 0.750 0.750 CB 1.259 7 residues pruned to eliminate duplicates Z: 12 13.339 1.709 0.653 0.663 0.909 0.545 CB 1.346 Z: 8 9.314 1.505 0.540 0.842 1.000 0.714 O 1.133 Z: 13 3.656 1.633 0.019 0.239 0.667 0.250 N 1.287 Z: 7 3.903 1.634 -0.155 0.876 1.000 1.000 CB 0.839 5 residues pruned to eliminate duplicates Z: 12 3.683 1.580 0.750 0.135 0.545 0.182 CB 1.159 Z: 11 11.189 1.928 0.319 0.496 0.900 0.700 N 1.552 11 residues pruned to eliminate duplicates Z: 10 3.983 1.522 0.004 0.408 0.778 0.333 N 1.230 6 1.000 1.198 -0.027 0.285 0.800 0.600 C 0.611 ? Z: 8 4.249 1.718 0.536 0.390 0.714 0.286 N 0.957 Z: 6 7.640 1.638 0.516 0.781 1.000 0.600 CB 1.074 6 residues pruned to eliminate duplicates Z: 8 5.186 1.721 0.422 0.769 0.857 0.857 CB 0.736 Z: 6 4.259 1.773 0.501 0.374 0.800 0.800 N 1.024 Z: 10 10.369 1.867 0.515 0.600 0.889 0.556 N 1.250 8 1.941 1.292 0.078 0.294 0.714 0.714 N 0.929 ? Z: 9 13.095 1.936 0.526 0.831 1.000 0.875 CB 1.178 6 1.504 1.430 0.383 0.628 0.600 0.600 CB 0.503 ? Z: 7 6.377 1.548 0.520 0.478 0.833 0.500 N 1.358 Z: 7 4.568 1.535 0.560 0.289 1.000 0.500 CB 0.987 Z: 6 3.601 1.449 0.227 0.550 0.800 0.400 N 1.078 Z: 6 2.065 1.369 0.501 0.333 0.800 0.600 CB 0.675 Z: 6 3.406 1.393 0.339 0.554 0.800 0.400 N 0.969 7 1.151 1.388 0.032 0.322 0.667 0.333 N 0.599 ? Z: 8 8.899 1.726 0.498 0.802 0.857 0.714 N 1.165 Z: 10 2.192 1.327 0.556 0.186 0.778 0.667 N 0.664 Z: 7 4.707 1.525 0.475 0.386 0.833 0.500 N 1.157 Z: 8 3.017 1.284 0.541 0.271 0.714 0.571 CB 1.046 Z: 7 2.297 1.728 0.236 0.354 1.000 0.833 CB 0.514 Z: 12 2.735 1.397 0.430 0.235 0.545 0.364 CB 1.029 Z: 8 6.228 1.790 0.154 0.580 0.857 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 9 14.947 2.053 0.360 0.910 1.000 1.000 CB 1.343 9 residues pruned to eliminate duplicates Z: 8 3.279 1.484 0.639 0.372 0.571 0.429 N 1.022 Z: 8 3.402 1.371 0.142 0.434 0.714 0.429 N 1.231 6 1.432 1.529 0.004 0.305 0.600 0.400 CB 0.863 ? Z: 6 4.091 1.582 0.443 0.303 0.800 0.400 CB 1.248 Z: 9 7.139 1.564 0.624 0.484 0.875 0.500 N 1.153 Z: 7 5.317 1.392 0.194 0.864 1.000 1.000 CB 0.957 Z: 6 2.085 1.188 0.349 0.395 1.000 0.400 CB 0.650 Z: 7 3.550 1.450 0.558 0.391 0.833 0.500 N 0.864 Z: 11 12.879 1.797 0.719 0.777 1.000 0.700 CB 1.032 Z: 9 5.208 1.652 0.054 0.648 0.875 0.375 N 1.053 7 1.970 1.429 0.383 0.508 0.500 0.333 O 0.807 ? Z: 6 3.100 1.564 0.107 0.284 0.800 0.400 O 1.276 8 1.826 1.430 -0.193 0.350 0.857 0.429 CB 0.821 ? Z: 7 2.911 1.500 0.343 0.458 0.667 0.500 N 0.924 Z: 7 2.160 1.550 0.169 0.244 0.667 0.667 CB 0.981 Z: 6 4.535 1.364 0.622 0.610 0.800 0.600 N 1.032 Z: 9 3.338 1.299 0.306 0.197 0.875 0.375 N 1.140 Z: 7 2.562 1.494 0.425 0.538 0.833 0.833 CB 0.568 Z: 6 4.830 1.558 0.559 0.415 0.800 0.400 CB 1.215 7 1.930 1.369 0.476 0.205 0.833 0.333 CB 0.663 ? Z: 10 3.268 1.561 0.160 0.281 0.667 0.333 CB 1.155 Z: 8 4.010 1.677 0.588 0.285 0.571 0.429 O 1.269 Z: 7 5.326 1.445 0.701 0.533 0.833 0.667 CB 1.028 Z: 6 3.807 1.799 -0.089 0.690 1.000 1.000 CB 0.873 Z: 7 2.743 1.311 -0.041 0.564 1.000 1.000 CB 0.837 Z: 8 2.769 1.588 0.071 0.235 0.857 0.143 CB 0.977 Z: 10 3.825 1.462 0.083 0.353 1.000 0.556 CB 0.943 Z: 7 8.246 1.632 0.263 0.787 1.000 0.500 CB 1.269 Z: 8 5.325 1.837 0.075 0.635 1.000 0.714 CB 0.898 4 residues pruned to eliminate duplicates Z: 6 2.409 1.197 0.412 0.445 0.800 0.400 CB 0.843 6 1.993 1.545 0.425 0.227 0.600 0.400 CB 0.928 ? Z: 6 3.257 1.536 0.338 0.298 0.800 0.600 CB 1.111 Z: 11 7.793 1.555 0.272 0.709 0.800 0.500 N 1.289 15 residues pruned to eliminate duplicates Z: 13 5.949 1.597 0.677 0.529 0.833 0.583 CB 0.747 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 9.199 1.839 0.406 0.690 0.857 0.714 N 1.318 11 residues pruned to eliminate duplicates Z: 8 12.595 1.779 0.525 0.792 1.000 0.857 N 1.359 10 residues pruned to eliminate duplicates Z: 8 9.610 1.700 0.335 0.839 1.000 0.857 N 1.195 8 residues pruned to eliminate duplicates Z: 7 7.447 1.755 0.507 0.529 0.833 0.667 CB 1.340 7 residues pruned to eliminate duplicates Z: 8 8.725 1.724 0.958 0.607 0.714 0.714 N 1.235 8 residues pruned to eliminate duplicates Z: 9 8.131 1.972 0.401 0.538 0.750 0.375 CB 1.336 19 residues pruned to eliminate duplicates Z: 7 6.139 1.674 -0.052 0.826 1.000 0.833 O 1.192 7 residues pruned to eliminate duplicates Z: 9 7.511 1.953 0.351 0.568 0.750 0.375 N 1.257 9 residues pruned to eliminate duplicates Z: 9 8.419 2.003 0.267 0.694 0.875 0.875 CB 1.123 9 residues pruned to eliminate duplicates Z: 11 9.449 1.891 0.257 0.648 0.900 0.600 CB 1.216 11 residues pruned to eliminate duplicates Z: 13 8.585 1.839 0.299 0.520 0.833 0.500 CB 1.220 13 residues pruned to eliminate duplicates Z: 9 11.184 1.846 0.746 0.525 0.875 0.375 CB 1.368 18 residues pruned to eliminate duplicates Z: 11 8.987 1.861 0.482 0.746 0.900 0.800 CB 0.918 11 residues pruned to eliminate duplicates Z: 9 12.403 2.024 0.649 0.641 0.750 0.750 CB 1.535 9 residues pruned to eliminate duplicates Z: 12 13.396 1.822 0.644 0.617 0.909 0.727 CB 1.328 12 residues pruned to eliminate duplicates Z: 11 12.577 1.873 0.551 0.707 0.900 0.700 CB 1.261 11 residues pruned to eliminate duplicates Z: 9 15.563 2.040 0.527 0.828 1.000 0.625 O 1.331 9 residues pruned to eliminate duplicates Z: 7 13.559 2.070 0.942 0.595 0.833 0.667 N 1.509 7 residues pruned to eliminate duplicates Z: 9 9.803 2.015 0.257 0.477 0.875 0.375 N 1.600 Z: 9 7.846 1.756 0.244 0.631 0.875 0.500 CB 1.283 9 residues pruned to eliminate duplicates Z: 9 6.014 1.885 0.362 0.364 0.750 0.125 N 1.279 9 residues pruned to eliminate duplicates Z: 7 8.129 2.127 0.030 0.470 1.000 0.333 N 1.561 7 residues pruned to eliminate duplicates Z: 8 7.055 1.936 0.149 0.394 0.857 0.286 O 1.563 8 residues pruned to eliminate duplicates 7 1.775 1.617 0.169 0.247 0.667 0.500 CB 0.770 ? Z: 8 2.547 1.578 0.271 0.232 0.571 0.429 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 7.305 2.064 0.200 0.576 0.857 0.714 CB 1.208 7 residues pruned to eliminate duplicates Z: 8 8.365 2.109 0.358 0.851 1.000 0.571 CB 0.817 14 residues pruned to eliminate duplicates Z: 8 5.296 1.980 -0.024 0.798 1.000 0.714 CB 0.798 8 residues pruned to eliminate duplicates Z: 7 9.581 2.074 0.268 0.702 1.000 0.667 CB 1.237 7 residues pruned to eliminate duplicates Z: 6 7.562 2.145 0.330 0.788 1.000 0.600 CB 0.921 6 residues pruned to eliminate duplicates Z: 6 7.682 2.099 0.155 0.836 1.000 1.000 CB 1.060 6 residues pruned to eliminate duplicates Z: 10 4.565 1.618 0.352 0.185 0.778 0.444 N 1.306 9 residues pruned to eliminate duplicates Z: 6 4.911 1.405 0.431 0.430 1.000 0.400 O 1.175 8 residues pruned to eliminate duplicates Z: 6 2.866 1.487 0.115 0.362 0.800 0.800 CB 1.121 Z: 6 2.547 1.225 0.446 0.436 1.000 0.800 CB 0.687 4 residues pruned to eliminate duplicates Z: 8 7.913 1.790 0.024 0.833 0.857 0.857 CB 1.428 Z: 8 10.712 1.763 0.382 0.762 1.000 0.571 O 1.317 8 residues pruned to eliminate duplicates Z: 8 8.419 1.732 0.178 0.812 0.857 0.571 O 1.387 8 residues pruned to eliminate duplicates Z: 6 5.834 2.020 -0.010 0.677 0.800 0.600 CB 1.386 Z: 8 9.060 1.793 0.427 0.805 0.857 0.714 CB 1.196 6 residues pruned to eliminate duplicates Z: 8 7.451 1.631 0.661 0.749 1.000 0.714 CB 0.832 8 residues pruned to eliminate duplicates Z: 13 6.114 1.412 0.264 0.627 1.000 0.667 CB 0.877 8 residues pruned to eliminate duplicates Z: 8 7.546 1.484 0.530 0.858 0.857 0.714 O 1.079 9 residues pruned to eliminate duplicates Z: 8 6.093 1.622 0.098 0.820 1.000 0.714 CB 0.979 8 residues pruned to eliminate duplicates Z: 9 6.642 1.488 0.409 0.632 0.875 0.625 O 1.131 9 residues pruned to eliminate duplicates Z: 7 6.243 1.968 -0.149 0.601 0.833 0.500 O 1.660 7 residues pruned to eliminate duplicates Z: 6 3.005 1.894 -0.327 0.451 0.800 0.400 N 1.385 6 residues pruned to eliminate duplicates Z: 14 5.489 1.903 0.014 0.346 0.692 0.308 CB 1.347 23 residues pruned to eliminate duplicates Z: 9 14.280 1.952 0.448 0.776 1.000 0.625 N 1.400 8 residues pruned to eliminate duplicates Z: 9 14.946 2.069 0.542 0.817 0.875 0.625 CB 1.438 9 residues pruned to eliminate duplicates Z: 11 8.873 1.726 0.570 0.425 0.900 0.500 CB 1.244 11 residues pruned to eliminate duplicates Z: 10 11.369 1.872 0.544 0.591 0.889 0.444 CB 1.353 10 residues pruned to eliminate duplicates Z: 13 12.002 1.975 0.453 0.604 0.917 0.583 CB 1.193 13 residues pruned to eliminate duplicates Z: 12 13.436 2.016 0.565 0.690 1.000 0.636 CB 1.079 18 residues pruned to eliminate duplicates Z: 7 8.110 1.945 0.634 0.640 0.667 0.333 N 1.370 7 residues pruned to eliminate duplicates Z: 13 10.390 1.949 0.304 0.579 0.833 0.417 CB 1.312 13 residues pruned to eliminate duplicates Z: 13 14.260 1.942 0.392 0.708 1.000 0.417 CB 1.261 14 residues pruned to eliminate duplicates Z: 9 12.511 1.646 0.828 0.787 0.875 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 9 9.043 1.664 0.840 0.641 0.750 0.250 CB 1.220 9 residues pruned to eliminate duplicates Z: 9 11.001 1.599 0.659 0.844 0.875 0.750 O 1.246 9 residues pruned to eliminate duplicates Z: 10 12.817 1.651 0.818 0.803 0.889 0.889 CB 1.230 10 residues pruned to eliminate duplicates Z: 7 7.336 1.656 0.491 0.773 0.833 0.500 O 1.143 7 residues pruned to eliminate duplicates Z: 9 3.847 1.661 0.239 0.274 0.750 0.375 N 1.138 9 residues pruned to eliminate duplicates Z: 11 5.113 1.739 0.228 0.363 0.700 0.400 CB 1.253 11 residues pruned to eliminate duplicates Z: 8 11.017 2.095 0.061 0.698 1.000 0.429 CB 1.565 8 residues pruned to eliminate duplicates Z: 11 8.938 1.863 0.445 0.469 0.800 0.600 CB 1.354 11 residues pruned to eliminate duplicates Z: 8 9.844 2.012 0.157 0.760 1.000 0.571 O 1.268 9 residues pruned to eliminate duplicates Z: 10 18.785 2.108 0.294 0.865 1.000 0.778 CB 1.682 11 residues pruned to eliminate duplicates Z: 11 17.400 1.969 0.429 0.840 1.000 0.600 CB 1.460 10 residues pruned to eliminate duplicates Z: 10 15.063 1.970 0.456 0.771 0.889 0.556 O 1.549 11 residues pruned to eliminate duplicates Z: 11 13.161 1.876 0.477 0.772 0.800 0.300 CB 1.476 11 residues pruned to eliminate duplicates Z: 10 22.407 2.094 0.509 0.882 1.000 0.778 N 1.709 9 residues pruned to eliminate duplicates Z: 13 17.511 1.895 0.449 0.819 1.000 0.667 CB 1.396 12 residues pruned to eliminate duplicates Z: 7 9.726 1.660 0.734 0.763 1.000 0.167 CB 1.092 7 residues pruned to eliminate duplicates Z: 6 7.138 2.012 0.187 0.579 0.800 0.600 CB 1.549 8 residues pruned to eliminate duplicates Z: 6 6.665 1.785 0.331 0.771 1.000 0.600 O 0.987 7 residues pruned to eliminate duplicates Z: 6 8.154 1.761 0.512 0.800 1.000 0.400 O 1.054 6 residues pruned to eliminate duplicates Z: 6 4.961 1.700 0.291 0.766 1.000 0.600 O 0.798 6 residues pruned to eliminate duplicates Z: 12 9.808 2.005 0.209 0.603 1.000 0.727 CB 1.106 6 residues pruned to eliminate duplicates Z: 11 14.605 2.003 0.309 0.663 1.000 0.700 CB 1.515 10 residues pruned to eliminate duplicates Z: 11 17.210 1.849 0.735 0.706 0.900 0.500 CB 1.563 19 residues pruned to eliminate duplicates Z: 11 20.006 1.943 0.524 0.835 1.000 0.800 CB 1.600 11 residues pruned to eliminate duplicates Z: 10 7.354 2.040 0.081 0.548 0.889 0.556 CB 1.193 10 residues pruned to eliminate duplicates Z: 16 11.997 1.926 0.291 0.483 0.867 0.400 CB 1.462 16 residues pruned to eliminate duplicates Z: 19 13.715 1.944 0.383 0.576 0.889 0.500 CB 1.256 19 residues pruned to eliminate duplicates Z: 14 18.174 2.017 0.356 0.740 0.923 0.538 CB 1.611 15 residues pruned to eliminate duplicates Z: 11 18.551 2.051 0.406 0.814 0.900 0.700 CB 1.720 10 residues pruned to eliminate duplicates Z: 9 19.243 2.108 0.670 0.803 0.875 0.750 CB 1.695 9 residues pruned to eliminate duplicates Z: 9 5.673 1.612 0.432 0.579 0.625 0.250 CB 1.288 6 residues pruned to eliminate duplicates Z: 8 12.801 1.760 0.600 0.848 0.857 0.714 O 1.487 9 residues pruned to eliminate duplicates Z: 6 8.278 1.914 0.558 0.825 0.800 0.600 CB 1.171 6 residues pruned to eliminate duplicates Z: 6 8.843 1.963 0.627 0.614 0.800 0.200 CB 1.389 6 residues pruned to eliminate duplicates Z: 10 8.025 1.616 0.561 0.548 0.889 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 8 6.230 1.798 0.436 0.440 0.714 0.286 CB 1.358 8 residues pruned to eliminate duplicates Z: 10 3.197 1.790 0.119 0.112 0.667 0.333 CB 1.304 Z: 10 10.838 1.844 0.224 0.800 0.889 0.667 CB 1.386 9 residues pruned to eliminate duplicates Z: 12 9.215 1.719 0.297 0.676 0.818 0.636 CB 1.296 12 residues pruned to eliminate duplicates Z: 10 6.006 1.773 0.254 0.553 0.889 0.889 CB 0.962 10 residues pruned to eliminate duplicates Z: 6 4.383 1.797 -0.060 0.640 0.800 0.600 CB 1.273 6 residues pruned to eliminate duplicates Z: 6 5.987 2.015 0.026 0.743 0.800 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 7 16.144 1.938 0.809 0.887 1.000 0.833 CB 1.356 7 residues pruned to eliminate duplicates Z: 6 10.276 2.126 0.516 0.647 0.800 0.800 CB 1.554 6 residues pruned to eliminate duplicates Z: 27 7.901 1.732 0.057 0.378 0.923 0.346 CB 1.044 27 residues pruned to eliminate duplicates Z: 9 6.658 2.081 -0.116 0.527 1.000 0.375 CB 1.247 9 residues pruned to eliminate duplicates Z: 12 4.164 1.881 -0.189 0.295 0.727 0.273 CB 1.423 12 residues pruned to eliminate duplicates Z: 9 7.861 2.087 -0.009 0.427 1.000 0.500 CB 1.450 9 residues pruned to eliminate duplicates Z: 16 14.505 2.023 0.342 0.415 1.000 0.333 CB 1.508 20 residues pruned to eliminate duplicates Z: 6 5.612 1.586 0.809 0.691 0.600 0.200 CB 1.224 5 residues pruned to eliminate duplicates Z: 8 5.311 1.715 0.721 0.554 0.714 0.143 CB 0.903 8 residues pruned to eliminate duplicates Z: 7 8.518 1.796 0.646 0.309 1.000 0.333 CB 1.454 7 residues pruned to eliminate duplicates Z: 7 3.473 1.772 0.674 0.297 0.500 0.000 O 1.200 Z: 8 6.246 1.637 0.609 0.505 1.000 0.429 O 0.892 7 residues pruned to eliminate duplicates Z: 6 7.209 1.938 0.373 0.548 0.800 0.400 CB 1.444 Z: 6 8.684 1.859 0.399 0.656 0.800 0.400 O 1.615 11 residues pruned to eliminate duplicates Z: 11 9.716 1.775 0.612 0.743 0.900 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 11 12.090 1.806 0.702 0.857 0.900 0.600 CB 1.018 10 residues pruned to eliminate duplicates Z: 11 11.708 1.804 0.650 0.756 0.900 0.700 CB 1.100 11 residues pruned to eliminate duplicates Z: 9 4.099 1.683 0.421 0.524 0.875 0.375 CB 0.676 9 residues pruned to eliminate duplicates Z: 8 3.521 1.743 0.343 0.426 0.571 0.286 CB 1.075 8 residues pruned to eliminate duplicates Z: 11 5.319 1.770 0.440 0.376 0.700 0.200 N 1.076 11 residues pruned to eliminate duplicates 6 1.948 1.862 0.259 0.419 0.400 0.200 CB 1.011 ? Z: 12 10.023 1.864 0.336 0.474 0.818 0.545 N 1.522 6 residues pruned to eliminate duplicates Z: 6 2.267 1.575 0.427 0.377 0.600 0.400 N 0.857 6 residues pruned to eliminate duplicates Z: 14 8.861 1.779 0.459 0.297 0.846 0.308 O 1.405 14 residues pruned to eliminate duplicates Z: 10 9.858 1.820 0.618 0.572 0.889 0.333 N 1.171 10 residues pruned to eliminate duplicates Z: 9 13.536 2.003 0.990 0.631 0.750 0.625 CB 1.416 10 residues pruned to eliminate duplicates Z: 12 13.642 1.877 1.181 0.704 0.818 0.727 CB 1.020 10 residues pruned to eliminate duplicates Z: 13 13.992 1.754 1.059 0.591 0.833 0.500 N 1.230 14 residues pruned to eliminate duplicates Z: 8 7.337 1.562 0.623 0.742 1.000 0.571 CB 0.881 8 residues pruned to eliminate duplicates Z: 13 11.283 1.901 0.658 0.368 0.833 0.417 N 1.429 13 residues pruned to eliminate duplicates Z: 14 10.412 1.746 0.709 0.641 0.846 0.538 CB 1.003 14 residues pruned to eliminate duplicates Z: 15 11.110 1.815 0.654 0.596 0.857 0.500 CB 1.052 13 residues pruned to eliminate duplicates Z: 7 10.171 1.840 0.732 0.689 0.833 0.500 N 1.315 8 residues pruned to eliminate duplicates Z: 15 11.848 1.641 0.733 0.766 1.000 0.500 CB 0.879 15 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 6 D: 7 E: 7 F: 8 G: 8 H: 9 I: 9 J: 9 K: 8 L: 8 M: 7 N: 12 O: 10 P: 12 Q: 6 R: 6 S: 18 T: 10 U: 11 V: 14 W: 8 X: 13 Y: 14 Z: 13 CC for partial structure against native data = 15.42 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.443, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2573 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 631 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.046 1.600 0.234 0.835 0.875 0.375 CB 0.773 B: 7 7.246 1.767 -0.015 0.820 1.000 0.833 CB 1.288 C: 9 4.955 1.691 -0.063 0.713 0.875 0.500 CB 1.042 D: 6 2.932 1.850 0.435 0.695 0.800 0.800 CB 0.517 6 residues pruned to eliminate duplicates E: 7 7.604 1.991 0.128 0.743 0.833 0.833 CB 1.334 F: 6 2.205 1.832 -0.404 0.694 1.000 0.800 CB 0.756 G: 8 8.312 1.644 0.366 0.653 1.000 0.857 CB 1.214 7 residues pruned to eliminate duplicates H: 9 12.721 2.004 0.217 0.827 1.000 0.875 CB 1.390 I: 7 7.971 1.846 0.577 0.793 1.000 0.833 CB 0.864 J: 6 3.190 1.655 0.078 0.547 0.800 0.600 CB 0.955 10 residues pruned to eliminate duplicates K: 11 10.609 1.785 0.244 0.784 1.000 0.800 CB 1.176 9 residues pruned to eliminate duplicates L: 6 4.905 1.751 -0.036 0.727 0.800 0.800 CB 1.323 6 residues pruned to eliminate duplicates M: 8 10.549 2.008 0.142 0.761 0.857 0.571 CB 1.609 N: 7 14.217 1.917 0.722 0.875 1.000 1.000 CB 1.279 O: 7 6.692 1.696 0.269 0.747 0.833 0.500 CB 1.221 P: 7 2.381 1.759 -0.242 0.390 0.833 0.500 CB 0.982 Q: 8 5.802 1.583 0.266 0.828 0.857 0.857 N 0.962 6 1.858 2.007 0.167 0.267 0.600 0.600 CB 0.772 ? R: 6 2.841 1.694 0.537 0.710 0.600 0.400 CB 0.672 6 1.357 1.881 0.257 0.763 1.000 0.400 CB 0.203 ? S: 7 7.471 1.830 0.328 0.820 0.833 0.667 O 1.141 8 residues pruned to eliminate duplicates T: 8 13.162 2.035 0.548 0.801 1.000 0.714 CB 1.214 8 residues pruned to eliminate duplicates U: 6 4.563 1.944 0.196 0.698 0.800 0.600 CB 0.916 V: 6 3.868 1.860 0.023 0.734 0.800 0.800 CB 0.921 W: 6 4.535 1.851 -0.031 0.632 0.800 0.600 CB 1.248 6 residues pruned to eliminate duplicates X: 10 8.383 1.788 0.356 0.852 1.000 0.889 CB 0.853 Y: 7 5.217 1.606 -0.056 0.715 1.000 0.333 CB 1.157 Z: 6 8.440 1.993 0.482 0.761 0.600 0.600 CB 1.689 6 residues pruned to eliminate duplicates Z: 9 2.869 1.435 0.536 0.614 0.875 0.500 CB 0.472 Z: 6 5.125 1.745 0.503 0.478 0.800 0.600 CB 1.117 Z: 8 10.254 1.895 0.384 0.773 0.857 0.571 O 1.354 Z: 6 8.100 1.849 0.040 0.696 1.000 0.800 O 1.575 6 residues pruned to eliminate duplicates Z: 7 3.963 1.746 0.238 0.464 0.500 0.333 CA 1.554 Z: 10 13.096 1.795 0.594 0.735 1.000 0.667 CB 1.236 9 residues pruned to eliminate duplicates Z: 8 7.578 1.621 0.384 0.761 0.714 0.571 O 1.417 Z: 9 12.954 1.944 0.602 0.835 0.875 0.750 CB 1.259 11 residues pruned to eliminate duplicates Z: 6 7.470 1.925 -0.012 0.737 1.000 0.600 CB 1.419 5 residues pruned to eliminate duplicates Z: 8 5.107 1.493 0.513 0.531 1.000 0.714 N 0.829 Z: 7 4.322 1.623 0.485 0.363 0.833 0.500 CB 1.018 Z: 6 2.367 1.356 0.286 0.727 0.800 0.800 CB 0.619 Z: 6 7.251 1.513 1.165 0.783 0.800 0.600 CB 0.965 Z: 7 3.145 1.609 0.136 0.356 0.667 0.500 CB 1.231 Z: 7 5.813 1.992 0.699 0.563 0.667 0.667 CB 0.989 Z: 8 8.676 2.115 -0.088 0.817 1.000 0.857 CB 1.291 Z: 10 6.326 1.714 0.572 0.385 0.889 0.667 CB 0.995 Z: 7 3.224 1.518 0.665 0.360 0.500 0.333 CB 1.211 Z: 8 7.474 1.447 0.269 0.784 1.000 0.714 CB 1.199 16 residues pruned to eliminate duplicates Z: 8 6.759 1.714 0.286 0.453 0.857 0.429 CB 1.418 Z: 11 8.348 1.577 0.258 0.754 0.900 0.800 O 1.179 Z: 8 5.978 1.383 0.513 0.621 0.857 0.571 O 1.124 8 residues pruned to eliminate duplicates Z: 6 7.279 2.016 0.238 0.649 0.800 0.600 CB 1.418 Z: 8 6.384 2.010 0.160 0.440 0.857 0.714 CB 1.285 Z: 7 6.519 1.924 0.079 0.830 0.833 0.667 CB 1.157 7 residues pruned to eliminate duplicates Z: 11 4.474 1.461 0.270 0.432 1.000 0.600 CB 0.818 Z: 10 4.449 1.785 -0.001 0.325 0.889 0.667 CB 1.134 Z: 7 16.196 2.057 0.942 0.696 0.833 0.667 CB 1.661 7 residues pruned to eliminate duplicates Z: 8 8.165 1.877 0.249 0.746 0.714 0.571 N 1.480 7 residues pruned to eliminate duplicates Z: 8 5.955 1.701 -0.070 0.782 0.857 0.857 O 1.295 7 residues pruned to eliminate duplicates Z: 8 4.269 1.729 -0.038 0.471 0.714 0.286 N 1.398 Z: 17 4.341 1.696 0.286 0.316 0.688 0.375 CB 0.886 12 residues pruned to eliminate duplicates Z: 6 5.796 1.549 0.900 0.606 0.600 0.400 CA 1.327 Z: 12 4.918 1.612 0.123 0.423 0.818 0.545 CB 1.085 Z: 8 6.069 1.847 -0.013 0.493 0.857 0.714 CB 1.478 Z: 7 8.670 1.727 0.663 0.629 1.000 0.833 CB 1.092 Z: 11 4.678 1.536 0.543 0.288 0.700 0.300 N 1.131 Z: 10 8.136 1.804 0.279 0.483 0.889 0.444 N 1.345 Z: 6 10.144 1.957 0.740 0.681 0.800 0.800 CB 1.410 6 residues pruned to eliminate duplicates Z: 9 3.474 1.615 0.288 0.343 0.750 0.500 CB 0.933 Z: 6 2.224 1.647 0.358 0.112 0.600 0.600 N 1.210 Z: 10 2.114 1.645 -0.005 0.189 0.667 0.111 CB 0.937 Z: 6 6.763 1.748 0.177 0.798 1.000 1.000 CB 1.132 Z: 7 8.587 1.772 1.360 0.285 0.667 0.667 C 1.602 Z: 8 6.709 1.943 0.407 0.717 0.714 0.429 CB 1.066 14 residues pruned to eliminate duplicates Z: 9 2.725 1.667 0.428 0.202 0.500 0.250 CB 1.152 5 residues pruned to eliminate duplicates Z: 12 9.117 1.796 0.438 0.738 0.636 0.273 N 1.350 11 residues pruned to eliminate duplicates Z: 7 2.425 1.714 0.602 0.276 0.667 0.167 CB 0.697 Z: 11 7.466 1.663 0.318 0.319 0.900 0.500 O 1.461 Z: 8 5.283 1.453 0.414 0.715 0.857 0.714 CB 0.934 Z: 9 2.068 1.494 0.199 0.187 0.500 0.375 C 1.188 Z: 7 3.940 1.481 0.368 0.614 0.667 0.500 CB 1.069 Z: 7 3.018 1.452 -0.039 0.519 0.833 0.667 CB 1.040 Z: 9 8.738 1.979 0.223 0.677 0.875 0.625 CB 1.240 8 residues pruned to eliminate duplicates Z: 6 3.544 1.425 0.733 0.459 0.600 0.600 C 1.115 Z: 6 2.578 1.426 0.134 0.849 1.000 1.000 CB 0.529 Z: 6 4.436 1.630 0.876 0.340 0.600 0.400 CB 1.287 Z: 7 3.920 1.415 0.774 0.344 1.000 0.500 CB 0.756 Z: 6 2.413 1.399 0.170 0.487 0.800 0.600 O 0.835 Z: 7 7.239 1.591 0.467 0.663 0.833 0.667 N 1.306 Z: 6 5.747 1.413 0.921 0.646 1.000 0.800 CB 0.826 6 residues pruned to eliminate duplicates 6 1.875 1.496 0.079 0.292 0.600 0.400 N 1.093 ? Z: 6 2.560 1.494 0.922 0.772 1.000 0.600 CB 0.314 Z: 14 4.306 1.653 0.216 0.327 0.692 0.231 CB 1.037 Z: 15 4.870 1.589 0.155 0.239 0.786 0.357 CB 1.222 10 residues pruned to eliminate duplicates Z: 12 6.211 1.696 -0.019 0.364 0.909 0.636 N 1.433 Z: 6 2.940 1.656 0.416 0.535 0.800 0.600 CB 0.677 Z: 6 2.413 1.493 -0.156 0.444 1.000 0.400 CB 0.907 Z: 7 9.399 1.807 0.527 0.689 0.833 0.833 CB 1.404 Z: 11 9.003 1.580 0.841 0.704 0.700 0.400 O 1.161 Z: 12 6.308 1.857 0.446 0.428 0.727 0.545 CB 1.050 8 residues pruned to eliminate duplicates 6 1.781 1.321 0.128 0.454 0.600 0.400 O 0.934 ? Z: 7 6.709 1.511 0.621 0.762 0.833 0.500 CB 1.063 Z: 6 2.551 1.504 0.707 0.486 0.600 0.600 CB 0.752 Z: 6 2.850 1.364 0.497 0.418 0.800 0.600 CB 0.850 Z: 6 6.080 1.746 0.652 0.323 0.800 0.600 CB 1.431 Z: 6 4.665 1.239 1.203 0.711 0.800 0.600 CA 0.789 Z: 10 10.126 1.543 0.372 0.892 0.889 0.778 CB 1.289 13 residues pruned to eliminate duplicates Z: 10 6.014 1.843 0.205 0.623 0.778 0.444 CB 1.033 10 residues pruned to eliminate duplicates Z: 9 10.703 1.771 0.361 0.759 1.000 0.375 CB 1.247 9 residues pruned to eliminate duplicates 6 1.942 1.611 0.344 0.294 0.600 0.600 CB 0.842 ? Z: 8 3.983 1.416 0.663 0.212 0.857 0.429 N 1.047 Z: 15 3.292 1.541 0.220 0.241 0.786 0.214 CB 0.804 10 residues pruned to eliminate duplicates Z: 7 5.625 1.237 0.465 0.754 1.000 0.500 O 1.010 Z: 9 2.284 1.528 0.702 0.261 0.750 0.375 CB 0.544 7 1.669 1.519 0.448 0.083 0.500 0.333 N 1.063 ? Z: 6 3.326 1.632 -0.040 0.540 0.800 0.600 O 1.140 Z: 10 3.002 1.530 0.313 0.220 0.667 0.333 N 1.037 Z: 7 2.171 1.238 0.103 0.323 0.833 0.500 O 0.948 Z: 7 4.952 1.487 0.614 0.320 0.833 0.333 C 1.233 Z: 8 4.150 1.604 0.239 0.311 0.714 0.571 CB 1.363 6 1.803 1.483 0.111 0.206 0.800 0.600 CB 0.867 ? Z: 7 5.657 1.564 0.991 0.352 0.833 0.333 N 1.045 Z: 9 5.699 1.613 0.399 0.498 0.875 0.375 CB 1.022 Z: 12 3.927 1.509 0.359 0.188 0.727 0.364 CB 1.153 Z: 6 3.439 1.767 0.207 0.450 0.800 0.400 CB 0.949 6 residues pruned to eliminate duplicates Z: 14 6.680 1.676 0.253 0.346 0.769 0.308 CB 1.356 7 residues pruned to eliminate duplicates 7 1.800 1.645 -0.083 0.244 0.500 0.500 N 1.310 ? Z: 8 6.285 1.676 0.300 0.415 0.857 0.571 CB 1.391 8 residues pruned to eliminate duplicates Z: 6 4.870 1.202 0.493 0.781 1.000 0.600 O 0.948 Z: 8 2.424 1.394 0.423 0.312 0.571 0.286 CB 0.995 Z: 12 4.028 1.703 0.753 0.101 0.545 0.273 CB 1.240 12 residues pruned to eliminate duplicates Z: 8 4.496 1.106 0.749 0.711 0.857 0.429 N 0.846 Z: 6 3.423 1.604 0.667 0.491 0.600 0.600 CB 0.963 Z: 6 2.081 1.295 0.364 0.298 0.800 0.400 C 0.825 Z: 18 9.795 1.816 0.308 0.479 0.706 0.294 CB 1.448 9 residues pruned to eliminate duplicates Z: 8 3.610 1.667 0.902 0.193 0.714 0.429 CB 0.870 Z: 6 4.168 1.669 0.276 0.421 0.800 0.400 O 1.188 Z: 6 4.140 1.409 0.769 0.289 0.800 0.600 CB 1.178 Z: 6 2.552 1.178 0.549 0.403 0.800 0.600 CB 0.865 Z: 8 3.813 1.766 0.179 0.259 0.714 0.286 CB 1.277 Z: 6 6.495 1.257 0.799 0.827 1.000 0.800 N 0.968 Z: 6 9.888 1.771 0.594 0.794 1.000 0.800 CB 1.211 6 residues pruned to eliminate duplicates Z: 6 7.577 1.369 0.883 0.842 1.000 0.800 CB 0.979 Z: 7 5.510 1.325 0.717 0.605 0.833 0.833 O 1.074 Z: 7 2.472 1.574 0.303 0.410 0.667 0.667 CB 0.811 Z: 6 5.722 1.511 0.352 0.730 1.000 0.800 O 1.018 Z: 10 3.201 1.240 0.514 0.367 0.889 0.667 CB 0.737 Z: 7 2.911 1.591 1.024 0.297 0.500 0.500 N 0.926 6 1.646 1.126 0.366 0.272 1.000 0.600 N 0.620 ? Z: 11 4.975 1.542 0.625 0.353 0.700 0.300 N 1.051 11 residues pruned to eliminate duplicates Z: 7 3.600 1.529 0.054 0.334 0.833 0.333 O 1.312 Z: 7 9.164 1.826 0.533 0.843 0.833 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 9 2.536 1.674 0.459 0.125 0.625 0.125 N 0.939 Z: 6 2.943 1.097 0.702 0.542 1.000 0.600 CB 0.677 Z: 11 3.637 1.327 0.255 0.453 0.900 0.400 N 0.805 Z: 10 3.833 1.396 0.829 0.139 0.667 0.333 N 1.175 Z: 6 2.524 1.378 0.269 0.297 1.000 0.800 CB 0.810 Z: 6 5.177 1.761 0.856 0.817 0.600 0.600 CB 0.896 Z: 10 8.085 1.468 0.891 0.481 0.889 0.444 N 1.113 Z: 10 5.954 1.757 0.661 0.784 0.556 0.444 CB 0.954 Z: 6 2.818 1.280 0.233 0.740 0.800 0.800 CB 0.805 Z: 8 3.654 1.414 0.731 0.212 0.714 0.286 N 1.109 Z: 8 11.793 1.748 0.485 0.703 1.000 0.571 CA 1.427 8 residues pruned to eliminate duplicates Z: 6 4.085 1.564 -0.079 0.846 1.000 1.000 CB 0.943 Using tripeptides from previous cycle as seeds Z: 9 3.885 1.699 0.438 0.280 0.750 0.500 CB 0.961 7 residues pruned to eliminate duplicates Z: 6 2.773 1.452 0.275 0.469 1.000 0.800 CB 0.691 Z: 6 6.341 1.506 0.970 0.440 0.800 0.600 O 1.271 12 residues pruned to eliminate duplicates Z: 6 2.088 1.251 0.329 0.225 1.000 0.400 N 0.775 Z: 6 3.043 1.531 0.022 0.438 0.800 0.400 N 1.160 Z: 6 4.833 1.758 0.181 0.445 0.800 0.400 CB 1.378 4 residues pruned to eliminate duplicates Z: 7 5.105 1.362 0.665 0.473 1.000 0.333 N 0.945 Z: 8 12.707 1.803 0.557 0.756 1.000 0.571 N 1.362 11 residues pruned to eliminate duplicates Z: 7 11.235 1.684 0.648 0.754 1.000 0.500 CB 1.318 6 residues pruned to eliminate duplicates Z: 7 14.773 1.818 0.561 0.836 1.000 0.833 O 1.591 8 residues pruned to eliminate duplicates Z: 7 13.058 1.870 0.359 0.835 1.000 0.667 N 1.572 7 residues pruned to eliminate duplicates Z: 9 9.037 1.790 0.514 0.596 0.750 0.500 N 1.434 9 residues pruned to eliminate duplicates Z: 10 11.407 1.738 0.578 0.651 0.889 0.667 N 1.355 10 residues pruned to eliminate duplicates Z: 7 9.913 2.134 -0.054 0.761 1.000 0.667 CB 1.590 7 residues pruned to eliminate duplicates Z: 10 6.163 1.902 -0.028 0.474 0.889 0.222 CB 1.285 10 residues pruned to eliminate duplicates Z: 7 3.353 1.977 -0.063 0.489 0.833 0.500 CB 0.897 Z: 7 5.912 1.801 0.668 0.570 0.833 0.333 CB 0.901 7 residues pruned to eliminate duplicates Z: 9 7.508 1.706 0.122 0.672 1.000 0.500 CB 1.183 16 residues pruned to eliminate duplicates Z: 10 9.951 1.794 0.332 0.643 0.889 0.667 N 1.366 9 residues pruned to eliminate duplicates Z: 8 12.452 1.968 0.815 0.804 0.857 0.857 CB 1.178 11 residues pruned to eliminate duplicates Z: 10 15.740 2.039 0.466 0.808 0.889 0.889 CB 1.509 9 residues pruned to eliminate duplicates Z: 10 15.149 1.806 0.881 0.767 0.889 0.556 O 1.319 10 residues pruned to eliminate duplicates Z: 9 14.368 1.983 0.314 0.840 1.000 0.875 O 1.454 9 residues pruned to eliminate duplicates Z: 11 9.006 1.891 0.294 0.643 0.800 0.800 CB 1.273 11 residues pruned to eliminate duplicates Z: 11 11.588 1.886 0.641 0.676 0.800 0.800 CB 1.259 11 residues pruned to eliminate duplicates Z: 10 9.915 1.899 0.519 0.678 0.778 0.778 CB 1.251 10 residues pruned to eliminate duplicates Z: 8 9.755 2.071 0.257 0.498 1.000 0.571 N 1.420 Z: 7 12.082 1.903 0.572 0.747 0.833 0.667 O 1.587 9 residues pruned to eliminate duplicates Z: 7 12.456 1.844 0.456 0.792 1.000 0.500 N 1.467 7 residues pruned to eliminate duplicates Z: 8 11.274 1.991 0.327 0.623 0.857 0.714 N 1.675 6 residues pruned to eliminate duplicates Z: 6 2.956 1.627 0.220 0.362 0.600 0.400 CB 1.286 Z: 8 9.563 2.041 0.403 0.749 1.000 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 7 7.627 1.903 0.231 0.849 1.000 0.833 CB 0.985 7 residues pruned to eliminate duplicates Z: 7 6.152 1.981 0.749 0.815 0.833 0.833 CB 0.661 7 residues pruned to eliminate duplicates Z: 7 11.310 2.176 0.176 0.699 1.000 0.667 CB 1.505 6 residues pruned to eliminate duplicates Z: 7 8.477 2.063 0.387 0.682 1.000 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 7 4.043 1.571 0.761 0.366 0.667 0.500 N 1.034 Z: 7 2.309 1.182 0.386 0.284 0.833 0.500 N 0.880 8 residues pruned to eliminate duplicates Z: 8 2.792 1.462 0.275 0.293 0.714 0.143 CB 1.000 Z: 7 5.938 1.787 0.026 0.721 0.833 0.833 CB 1.299 6 residues pruned to eliminate duplicates Z: 10 6.745 1.383 0.202 0.905 1.000 1.000 O 0.962 15 residues pruned to eliminate duplicates Z: 7 7.255 1.584 0.183 0.896 1.000 1.000 CB 1.133 7 residues pruned to eliminate duplicates Z: 8 2.903 1.808 0.043 0.290 0.571 0.429 CB 1.289 Z: 8 5.810 1.423 0.249 0.895 1.000 0.857 CB 0.885 16 residues pruned to eliminate duplicates Z: 9 8.695 2.025 0.153 0.590 0.750 0.750 CB 1.610 8 residues pruned to eliminate duplicates Z: 8 13.581 2.082 0.749 0.845 0.857 0.714 CB 1.223 8 residues pruned to eliminate duplicates Z: 10 17.284 1.830 0.560 0.857 1.000 0.444 CB 1.488 9 residues pruned to eliminate duplicates Z: 11 10.268 1.710 0.621 0.763 0.800 0.600 CB 1.159 11 residues pruned to eliminate duplicates Z: 12 8.113 1.962 0.326 0.526 0.636 0.455 CB 1.439 18 residues pruned to eliminate duplicates Z: 8 13.871 1.887 0.780 0.752 0.857 0.429 CB 1.454 8 residues pruned to eliminate duplicates Z: 12 10.296 1.941 0.360 0.651 0.818 0.364 CB 1.248 12 residues pruned to eliminate duplicates Z: 7 7.769 2.233 0.568 0.525 0.667 0.333 CB 1.326 7 residues pruned to eliminate duplicates Z: 9 11.091 2.149 0.087 0.613 1.000 0.625 CB 1.508 9 residues pruned to eliminate duplicates Z: 11 7.066 2.081 -0.013 0.619 0.700 0.300 CB 1.389 11 residues pruned to eliminate duplicates Z: 9 4.070 1.474 0.730 0.348 0.625 0.250 CB 1.066 8 residues pruned to eliminate duplicates Z: 8 11.004 1.648 0.776 0.825 0.857 0.714 N 1.251 Z: 7 12.746 1.752 0.998 0.774 0.833 0.667 CB 1.400 20 residues pruned to eliminate duplicates Z: 8 12.198 1.586 0.863 0.843 0.857 0.429 CB 1.356 7 residues pruned to eliminate duplicates Z: 9 11.473 1.612 0.699 0.820 0.875 0.750 CB 1.282 8 residues pruned to eliminate duplicates Z: 8 11.657 1.642 0.823 0.792 0.857 0.571 N 1.330 8 residues pruned to eliminate duplicates Z: 9 4.012 1.481 0.746 0.344 0.625 0.500 N 1.040 9 residues pruned to eliminate duplicates Z: 6 5.421 1.565 0.767 0.486 0.800 0.800 CB 1.111 6 residues pruned to eliminate duplicates Z: 7 8.633 2.147 0.064 0.584 0.833 0.500 O 1.707 7 residues pruned to eliminate duplicates Z: 11 8.628 1.818 0.352 0.571 0.700 0.400 O 1.479 11 residues pruned to eliminate duplicates Z: 11 16.989 1.830 0.706 0.826 0.900 0.700 O 1.442 11 residues pruned to eliminate duplicates Z: 10 17.095 1.849 0.556 0.831 1.000 0.556 O 1.488 10 residues pruned to eliminate duplicates Z: 10 18.665 1.969 0.593 0.835 1.000 0.778 N 1.485 12 residues pruned to eliminate duplicates Z: 12 13.487 1.847 0.364 0.808 0.909 0.545 CB 1.357 12 residues pruned to eliminate duplicates Z: 9 4.726 1.893 0.500 0.452 0.500 0.500 CB 1.236 9 residues pruned to eliminate duplicates Z: 8 4.293 1.711 0.514 0.336 0.857 0.286 N 0.874 8 residues pruned to eliminate duplicates Z: 7 6.257 1.668 0.708 0.611 0.833 0.500 CB 0.968 7 residues pruned to eliminate duplicates Z: 8 6.857 1.725 0.704 0.441 0.714 0.286 N 1.311 7 residues pruned to eliminate duplicates Z: 9 6.794 1.578 0.436 0.786 0.875 0.500 CB 0.942 8 residues pruned to eliminate duplicates Z: 9 5.905 1.307 0.563 0.777 0.875 0.500 CB 0.915 9 residues pruned to eliminate duplicates Z: 6 8.087 1.642 0.653 0.744 1.000 0.600 CB 1.071 7 residues pruned to eliminate duplicates Z: 6 5.917 1.618 0.724 0.650 0.800 0.400 CB 1.031 6 residues pruned to eliminate duplicates Z: 12 6.476 1.742 0.073 0.605 0.909 0.545 CB 1.040 9 residues pruned to eliminate duplicates Z: 6 6.132 1.573 0.701 0.403 1.000 0.600 CB 1.136 6 residues pruned to eliminate duplicates Z: 8 7.425 1.875 0.289 0.532 1.000 0.286 CB 1.125 8 residues pruned to eliminate duplicates Z: 16 8.523 1.856 0.257 0.489 0.867 0.333 CB 1.100 16 residues pruned to eliminate duplicates Z: 17 10.767 1.895 0.291 0.437 0.938 0.562 CB 1.252 17 residues pruned to eliminate duplicates Z: 13 8.492 1.952 0.512 0.508 0.667 0.500 CB 1.236 13 residues pruned to eliminate duplicates Z: 12 9.990 2.061 0.077 0.550 1.000 0.455 CB 1.292 12 residues pruned to eliminate duplicates Z: 25 11.631 1.878 0.379 0.385 0.750 0.292 CB 1.381 24 residues pruned to eliminate duplicates Z: 6 7.246 2.192 0.174 0.664 0.600 0.400 N 1.804 6 residues pruned to eliminate duplicates Z: 14 11.297 1.919 0.435 0.622 0.846 0.462 CB 1.198 14 residues pruned to eliminate duplicates Z: 16 12.331 1.964 0.203 0.647 0.867 0.600 CB 1.355 25 residues pruned to eliminate duplicates Z: 9 16.170 2.111 0.280 0.829 1.000 0.750 CB 1.592 9 residues pruned to eliminate duplicates Z: 19 16.499 1.862 0.383 0.658 0.944 0.667 CB 1.380 19 residues pruned to eliminate duplicates Z: 9 9.604 1.738 0.427 0.661 0.875 0.250 O 1.348 Z: 9 9.823 1.689 0.660 0.793 1.000 0.375 CB 0.959 9 residues pruned to eliminate duplicates Z: 8 11.134 1.680 0.635 0.854 0.857 0.571 CB 1.320 7 residues pruned to eliminate duplicates Z: 8 10.283 1.656 0.752 0.702 0.857 0.714 O 1.301 8 residues pruned to eliminate duplicates Z: 7 7.406 1.772 0.693 0.670 0.667 0.667 CB 1.292 7 residues pruned to eliminate duplicates Z: 9 8.418 1.624 0.348 0.664 0.875 0.625 N 1.334 9 residues pruned to eliminate duplicates Z: 6 4.453 2.134 -0.057 0.215 1.000 0.400 CB 1.385 Z: 13 8.869 1.699 0.134 0.594 0.917 0.667 CB 1.325 14 residues pruned to eliminate duplicates Z: 8 8.268 1.921 0.132 0.663 0.857 0.714 CB 1.441 8 residues pruned to eliminate duplicates Z: 8 9.872 1.878 0.504 0.789 0.714 0.714 N 1.435 8 residues pruned to eliminate duplicates Z: 8 11.796 1.855 0.397 0.848 1.000 0.857 N 1.276 8 residues pruned to eliminate duplicates Z: 10 10.049 1.909 0.201 0.673 0.889 0.778 CB 1.400 9 residues pruned to eliminate duplicates Z: 7 10.613 1.797 0.219 0.833 1.000 1.000 O 1.484 7 residues pruned to eliminate duplicates Z: 7 4.464 1.805 0.121 0.549 0.667 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 7 7.126 1.776 0.379 0.783 0.833 0.500 N 1.111 7 residues pruned to eliminate duplicates Z: 7 10.899 1.956 0.347 0.700 1.000 0.833 CB 1.408 12 residues pruned to eliminate duplicates Z: 8 11.169 1.651 0.774 0.617 1.000 0.714 N 1.290 6 residues pruned to eliminate duplicates Z: 8 11.663 1.702 0.912 0.577 0.857 0.429 O 1.467 8 residues pruned to eliminate duplicates Z: 10 8.184 2.004 0.021 0.475 0.889 0.556 N 1.538 10 residues pruned to eliminate duplicates Z: 19 7.898 1.681 0.162 0.362 0.889 0.278 CB 1.245 26 residues pruned to eliminate duplicates Z: 6 11.450 1.899 0.417 0.675 1.000 1.000 CB 1.619 Z: 10 8.230 1.789 0.641 0.818 0.889 0.556 CB 0.798 24 residues pruned to eliminate duplicates Z: 10 12.656 1.757 0.758 0.812 0.778 0.667 CB 1.339 9 residues pruned to eliminate duplicates Z: 9 12.723 1.874 0.694 0.781 0.875 0.750 CB 1.265 9 residues pruned to eliminate duplicates Z: 10 7.079 1.731 0.566 0.645 0.778 0.556 CB 0.978 10 residues pruned to eliminate duplicates Z: 20 5.297 1.632 0.236 0.310 0.737 0.211 CB 1.010 17 residues pruned to eliminate duplicates Z: 10 10.054 1.810 0.200 0.844 1.000 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 10 5.382 1.897 0.140 0.625 0.778 0.333 CB 0.948 11 residues pruned to eliminate duplicates Z: 8 8.648 2.125 -0.038 0.689 0.857 0.714 CB 1.569 15 residues pruned to eliminate duplicates Z: 6 10.034 2.172 0.244 0.781 0.800 0.600 O 1.620 6 residues pruned to eliminate duplicates Z: 6 9.676 2.097 0.078 0.801 1.000 0.800 CB 1.472 6 residues pruned to eliminate duplicates Z: 9 10.301 1.718 0.471 0.763 0.875 0.500 CB 1.304 7 residues pruned to eliminate duplicates Z: 8 14.407 1.925 0.496 0.749 1.000 1.000 CB 1.514 9 residues pruned to eliminate duplicates Z: 7 10.378 2.064 0.486 0.645 0.833 0.667 CB 1.448 7 residues pruned to eliminate duplicates Z: 12 6.988 1.666 0.843 0.407 0.818 0.545 CB 0.925 Z: 11 7.034 1.632 0.574 0.728 0.800 0.700 CB 0.882 10 residues pruned to eliminate duplicates Z: 8 7.796 1.847 0.557 0.594 0.857 0.571 CB 1.092 8 residues pruned to eliminate duplicates Z: 6 9.256 1.777 0.745 0.634 1.000 0.600 CB 1.177 6 residues pruned to eliminate duplicates Z: 13 9.320 1.752 0.352 0.540 0.833 0.583 CB 1.310 13 residues pruned to eliminate duplicates Z: 7 4.665 1.614 0.438 0.807 1.000 0.667 CB 0.627 7 residues pruned to eliminate duplicates Z: 7 6.693 1.686 0.326 0.802 1.000 0.833 CB 0.939 7 residues pruned to eliminate duplicates Z: 9 9.417 1.657 0.426 0.784 0.875 0.625 CB 1.254 7 residues pruned to eliminate duplicates Z: 13 9.714 1.797 0.529 0.684 0.833 0.583 CB 1.035 13 residues pruned to eliminate duplicates Z: 6 4.123 1.592 0.416 0.466 0.800 0.400 CB 1.059 6 residues pruned to eliminate duplicates Z: 15 10.699 1.758 0.571 0.567 0.929 0.571 CB 1.045 16 residues pruned to eliminate duplicates 268 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 7 F: 7 G: 6 H: 6 I: 6 J: 6 K: 9 L: 8 M: 9 N: 10 O: 8 P: 9 Q: 6 R: 9 S: 13 T: 10 U: 11 V: 8 W: 19 X: 10 Y: 14 Z: 15 Z: 14 Z: 8 Z: 14 CC for partial structure against native data = 14.68 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.415, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.605 for dens.mod. cycle 2 = 0.300, Contrast = 0.545, Connect. = 0.644 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.654 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.661 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.666 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.566, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2542 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.308 1.992 0.071 0.664 0.800 0.800 O 1.645 B: 7 9.175 2.077 0.132 0.751 0.833 0.667 CB 1.528 C: 8 10.206 2.086 0.395 0.650 0.857 0.714 CB 1.344 D: 6 3.065 1.989 0.156 0.262 0.800 0.400 CB 0.978 E: 7 12.080 2.092 0.397 0.846 1.000 0.667 CB 1.254 F: 7 7.907 2.003 0.155 0.663 1.000 0.500 CB 1.200 7 residues pruned to eliminate duplicates G: 11 4.982 1.833 0.039 0.341 0.800 0.600 CB 1.230 H: 8 4.273 1.624 0.132 0.575 0.857 0.143 CB 0.954 I: 7 4.254 1.714 0.330 0.577 0.667 0.667 CB 1.061 7 residues pruned to eliminate duplicates J: 6 5.664 1.975 0.187 0.697 1.000 0.800 CB 0.903 6 residues pruned to eliminate duplicates K: 9 13.608 1.958 0.269 0.844 1.000 0.750 CB 1.441 L: 6 2.785 1.476 0.697 0.299 0.600 0.400 CB 1.037 M: 8 7.165 1.698 0.329 0.799 0.857 0.857 CB 1.077 8 residues pruned to eliminate duplicates N: 8 6.156 1.586 0.425 0.758 0.714 0.714 CB 1.145 O: 6 2.818 1.500 0.405 0.449 0.600 0.400 CB 1.050 P: 8 4.204 1.626 0.233 0.294 0.857 0.571 N 1.164 Q: 6 3.941 1.573 0.118 0.644 0.800 0.800 CB 1.095 R: 6 10.256 1.842 0.634 0.846 1.000 0.800 CB 1.132 S: 9 5.572 1.954 0.555 0.772 0.875 0.625 CB 0.582 T: 12 10.081 1.684 0.749 0.684 0.909 0.545 CB 0.959 U: 8 8.751 1.703 0.128 0.888 1.000 1.000 N 1.241 V: 9 7.669 1.923 0.303 0.682 1.000 0.750 CB 0.916 W: 6 9.430 2.003 0.401 0.789 0.800 0.800 CB 1.457 X: 8 12.394 1.892 0.347 0.828 1.000 0.857 N 1.385 Y: 9 6.887 1.877 0.161 0.791 0.875 0.875 CB 0.990 Z: 17 7.703 1.601 0.360 0.333 0.812 0.250 CB 1.306 Z: 11 12.119 1.740 0.581 0.813 1.000 0.600 CB 1.061 Z: 8 15.245 1.792 0.959 0.727 0.857 0.429 CB 1.560 6 residues pruned to eliminate duplicates Z: 8 4.089 1.880 -0.006 0.666 0.714 0.714 CB 0.993 Z: 7 3.577 1.481 0.609 0.621 0.833 0.333 CB 0.656 Z: 8 11.856 1.867 0.576 0.742 0.857 0.714 O 1.431 Z: 8 3.162 1.567 0.326 0.309 0.571 0.571 CB 1.245 Z: 7 6.961 1.681 0.730 0.774 0.667 0.500 CB 1.150 Z: 7 6.888 1.853 0.172 0.666 0.833 0.667 CB 1.333 Z: 7 2.811 1.429 0.174 0.375 0.833 0.500 N 0.938 Z: 6 2.467 1.707 0.132 0.496 0.600 0.600 CB 0.955 Z: 7 3.443 1.480 0.697 0.321 0.667 0.333 CB 1.023 Z: 8 10.892 1.677 0.483 0.885 1.000 0.857 CB 1.196 Z: 6 5.991 1.985 0.260 0.839 1.000 0.800 CB 0.800 Z: 10 11.897 2.026 0.257 0.826 0.889 0.889 CB 1.321 10 residues pruned to eliminate duplicates Z: 10 2.845 1.617 0.620 0.281 0.444 0.333 CB 1.042 Z: 6 7.855 2.016 -0.147 0.817 1.000 0.600 O 1.552 Z: 6 3.922 1.723 0.382 0.743 0.600 0.600 O 0.988 Z: 6 2.599 1.617 0.154 0.475 0.800 0.600 CB 0.798 Z: 8 2.483 1.547 -0.019 0.372 0.714 0.286 CB 0.993 8 residues pruned to eliminate duplicates Z: 8 11.083 1.755 0.709 0.726 0.857 0.714 O 1.329 6 residues pruned to eliminate duplicates Z: 6 5.868 1.417 0.944 0.759 0.800 0.800 CB 0.946 Z: 6 7.500 1.848 0.043 0.862 1.000 0.800 CB 1.277 6 residues pruned to eliminate duplicates Z: 7 8.222 1.767 0.634 0.558 0.833 0.333 O 1.318 7 residues pruned to eliminate duplicates Z: 11 15.236 1.910 0.824 0.785 0.900 0.700 CB 1.196 22 residues pruned to eliminate duplicates Z: 7 4.312 1.550 0.468 0.510 0.833 0.667 CB 0.920 Z: 11 4.153 1.564 0.352 0.298 0.800 0.300 CB 0.972 Z: 9 11.457 1.803 0.264 0.780 1.000 0.875 O 1.389 6 residues pruned to eliminate duplicates Z: 9 6.065 1.654 -0.021 0.737 1.000 0.625 CB 1.070 Z: 7 3.167 1.521 0.331 0.322 0.667 0.333 N 1.166 Z: 7 8.015 1.894 0.203 0.826 0.833 0.833 N 1.299 14 residues pruned to eliminate duplicates Z: 6 6.499 1.613 0.376 0.863 1.000 0.800 CB 0.961 Z: 7 9.634 1.628 0.827 0.486 1.000 0.500 O 1.341 Z: 8 3.534 1.591 -0.089 0.741 0.714 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 9 8.543 1.598 0.861 0.445 0.875 0.250 N 1.229 Z: 6 4.914 1.508 0.765 0.571 0.800 0.400 N 0.964 Z: 8 3.509 1.582 0.053 0.398 0.714 0.429 CB 1.242 Z: 11 2.806 1.508 0.282 0.187 0.600 0.200 O 1.113 Z: 6 2.453 1.699 -0.012 0.368 0.600 0.400 CB 1.255 Z: 6 3.582 1.408 0.243 0.463 0.800 0.400 N 1.189 Z: 6 4.973 1.905 0.266 0.773 0.800 0.800 CB 0.905 7 residues pruned to eliminate duplicates Z: 9 3.979 1.499 0.419 0.752 1.000 0.625 CB 0.528 9 residues pruned to eliminate duplicates Z: 6 3.334 1.489 0.787 0.292 0.800 0.600 N 0.885 Z: 11 9.783 1.873 0.335 0.513 0.900 0.600 CB 1.356 11 residues pruned to eliminate duplicates Z: 8 4.299 1.639 0.563 0.397 1.000 0.714 N 0.708 Z: 11 4.837 1.585 0.569 0.235 0.700 0.500 O 1.195 Z: 9 2.162 1.463 0.459 0.187 0.625 0.375 CB 0.834 Z: 7 3.738 1.526 0.083 0.558 0.667 0.500 CB 1.309 Z: 7 2.792 1.689 0.599 0.363 0.500 0.333 CB 0.978 Z: 6 6.867 1.866 0.047 0.649 1.000 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 7 6.264 1.823 0.369 0.385 0.833 0.333 N 1.388 Z: 7 10.344 2.000 0.548 0.777 1.000 0.833 CB 1.068 7 residues pruned to eliminate duplicates Z: 8 6.327 1.592 0.135 0.845 0.857 0.857 CB 1.148 Z: 6 7.705 1.769 0.782 0.765 0.800 0.400 CB 1.080 7 residues pruned to eliminate duplicates Z: 6 2.310 1.593 0.159 0.120 0.800 0.400 N 1.128 Z: 7 3.438 1.578 -0.111 0.781 0.833 0.500 CB 0.937 Z: 9 5.868 1.645 0.306 0.454 0.750 0.625 CB 1.350 Z: 7 9.303 1.884 0.538 0.839 1.000 1.000 CB 0.979 6 residues pruned to eliminate duplicates Z: 6 2.068 1.389 0.595 0.297 0.600 0.400 CB 0.873 Z: 8 2.385 1.541 0.745 0.195 0.429 0.429 CB 1.126 Z: 6 5.381 1.583 0.358 0.613 0.800 0.600 N 1.257 Z: 14 4.026 1.537 0.126 0.397 0.692 0.231 N 1.040 Z: 9 10.215 1.951 0.419 0.643 0.875 0.750 CB 1.305 9 residues pruned to eliminate duplicates Z: 6 5.285 1.730 0.213 0.438 1.000 0.600 CB 1.201 Z: 12 4.414 1.439 0.251 0.428 0.818 0.636 N 0.973 Z: 8 3.297 1.651 0.214 0.327 0.714 0.429 CB 1.052 Z: 8 4.504 1.423 0.701 0.413 0.714 0.429 O 1.079 Z: 10 5.800 1.601 0.307 0.658 0.778 0.556 CB 1.026 Z: 9 3.123 1.691 0.314 0.186 0.625 0.250 O 1.158 9 residues pruned to eliminate duplicates Z: 7 6.900 1.959 0.133 0.555 0.833 0.333 O 1.443 7 residues pruned to eliminate duplicates Z: 10 3.101 1.510 0.369 0.332 0.778 0.556 CB 0.772 Z: 11 4.652 1.770 0.301 0.322 0.700 0.500 CB 1.111 Z: 7 2.472 1.588 0.502 0.205 0.500 0.333 CB 1.200 Z: 6 2.488 1.593 0.408 0.299 0.600 0.400 CB 1.034 Z: 6 4.167 1.604 0.292 0.493 0.800 0.400 O 1.132 Z: 7 6.455 1.904 0.608 0.430 0.833 0.500 CB 1.111 Z: 9 10.698 1.910 0.469 0.486 0.875 0.625 N 1.562 6 1.647 1.142 0.482 0.279 0.800 0.800 N 0.698 ? Z: 6 5.122 1.616 0.470 0.615 0.800 0.800 CB 1.081 Z: 8 2.710 1.906 0.110 0.426 0.714 0.571 CB 0.732 Z: 6 2.645 1.848 0.067 0.304 0.600 0.200 CB 1.244 Z: 13 6.094 1.504 0.644 0.302 0.750 0.417 CB 1.183 13 residues pruned to eliminate duplicates Z: 7 2.965 1.384 0.519 0.660 0.833 0.500 CB 0.595 6 residues pruned to eliminate duplicates Z: 8 3.895 1.390 0.583 0.661 0.857 0.714 CB 0.673 Z: 7 6.193 1.747 0.539 0.447 0.667 0.500 N 1.490 Z: 7 2.131 1.445 0.288 0.257 0.833 0.333 CB 0.741 Z: 8 9.897 2.022 0.375 0.554 0.857 0.571 CB 1.489 6 residues pruned to eliminate duplicates Z: 7 4.787 1.408 0.911 0.586 0.833 0.500 CB 0.802 Z: 8 5.091 1.191 1.497 0.652 0.571 0.429 C 0.983 Z: 8 6.448 1.637 0.243 0.688 0.857 0.714 N 1.176 8 residues pruned to eliminate duplicates Z: 12 3.542 1.538 0.458 0.219 0.545 0.091 N 1.214 Z: 9 4.011 1.586 0.116 0.339 0.875 0.375 O 1.092 6 1.538 1.250 0.668 0.509 0.400 0.400 CB 0.817 ? Z: 6 3.557 1.562 0.156 0.283 1.000 0.600 CB 1.124 Z: 7 4.144 1.831 -0.015 0.448 0.833 0.500 CB 1.187 Z: 6 6.003 1.565 0.345 0.680 1.000 0.600 N 1.081 7 residues pruned to eliminate duplicates Z: 8 3.365 1.541 0.692 0.408 0.571 0.429 CB 0.940 Z: 7 9.082 1.758 0.184 0.762 1.000 0.500 CB 1.411 7 residues pruned to eliminate duplicates Z: 9 3.784 1.623 0.432 0.314 0.750 0.375 CB 0.943 Z: 7 6.149 1.433 0.404 0.789 1.000 0.500 CB 0.968 Z: 6 2.835 1.130 0.343 0.827 1.000 0.800 CB 0.629 Z: 6 2.573 1.453 0.982 0.455 1.000 0.400 CB 0.418 Z: 8 6.942 1.767 0.287 0.774 0.857 0.714 CB 1.057 16 residues pruned to eliminate duplicates Z: 9 4.973 1.738 0.633 0.304 0.625 0.500 CB 1.232 9 residues pruned to eliminate duplicates 6 1.950 1.508 0.008 0.552 0.600 0.600 CB 0.908 ? Z: 9 5.117 1.611 0.525 0.419 0.750 0.500 CB 1.068 Z: 7 3.438 1.873 0.348 0.083 0.667 0.167 N 1.429 Z: 14 5.501 1.485 0.469 0.315 0.692 0.385 CB 1.238 Z: 12 3.917 1.423 0.524 0.190 0.727 0.455 N 1.086 Z: 8 4.115 1.477 1.029 0.312 0.571 0.571 O 1.119 Z: 6 2.080 1.463 0.536 0.170 0.600 0.600 N 1.029 6 0.980 1.379 0.005 0.345 0.800 0.400 CB 0.468 ? Z: 7 3.702 1.466 0.718 0.272 0.667 0.500 CB 1.166 Z: 7 2.919 1.460 0.106 0.454 0.833 0.333 N 0.928 Z: 25 6.720 1.691 0.136 0.318 0.792 0.500 CB 1.102 Z: 9 2.040 1.603 0.246 0.320 0.750 0.500 CB 0.587 Z: 8 2.680 1.384 0.363 0.263 0.714 0.571 O 0.985 7 1.314 1.191 0.243 0.455 0.833 0.500 CB 0.455 ? 9 1.908 1.432 -0.001 0.302 0.500 0.250 CB 1.175 ? Z: 8 6.563 1.951 0.242 0.430 0.714 0.429 CB 1.542 6 residues pruned to eliminate duplicates Z: 11 6.188 1.805 0.601 0.277 0.700 0.400 CB 1.245 29 residues pruned to eliminate duplicates Z: 7 4.078 1.523 0.585 0.437 0.667 0.667 CB 1.105 Z: 9 7.327 1.525 0.473 0.580 0.875 0.750 CB 1.220 5 residues pruned to eliminate duplicates Z: 10 3.209 1.326 0.690 0.202 0.667 0.333 CB 1.021 Z: 7 2.399 1.431 0.691 0.248 0.500 0.500 CB 1.081 Z: 9 2.416 1.550 0.080 0.269 0.875 0.375 CB 0.758 Z: 6 4.188 1.969 0.280 0.349 0.600 0.600 CB 1.459 6 residues pruned to eliminate duplicates Z: 7 3.506 1.242 0.349 0.588 0.833 0.500 N 0.942 Z: 6 3.955 1.230 0.273 0.593 1.000 0.800 O 1.033 Z: 8 2.839 1.367 0.442 0.399 0.714 0.429 CB 0.848 Z: 7 3.315 1.536 0.692 0.396 1.000 0.333 CB 0.581 6 0.512 1.522 0.142 0.463 0.800 0.400 CB 0.171 ? Z: 10 5.886 1.928 0.132 0.411 0.667 0.333 N 1.480 8 residues pruned to eliminate duplicates Z: 8 3.822 1.333 0.365 0.606 0.857 0.571 CB 0.838 Z: 10 3.530 1.460 0.383 0.196 0.778 0.556 O 1.077 Z: 13 7.094 1.547 0.402 0.547 0.833 0.667 CB 1.082 10 residues pruned to eliminate duplicates Z: 6 3.447 1.474 0.892 0.376 0.600 0.400 CB 1.052 Z: 7 4.451 1.122 0.477 0.702 1.000 0.333 N 0.912 Z: 8 3.164 1.513 0.274 0.352 0.714 0.429 O 1.019 Z: 9 6.190 1.948 0.070 0.662 0.875 0.750 CB 1.033 9 residues pruned to eliminate duplicates Z: 6 5.620 1.292 0.517 0.858 1.000 0.800 N 0.944 Using tripeptides from previous cycle as seeds Z: 6 4.557 1.700 0.462 0.181 1.000 0.000 CB 1.203 Z: 7 3.935 1.487 0.106 0.733 0.667 0.667 O 1.188 Z: 6 3.089 1.555 -0.052 0.483 0.800 0.400 O 1.190 6 residues pruned to eliminate duplicates Z: 6 4.324 1.512 0.163 0.738 0.800 0.600 O 1.110 6 residues pruned to eliminate duplicates Z: 9 3.994 1.514 0.627 0.303 0.625 0.125 CB 1.142 8 residues pruned to eliminate duplicates Z: 7 7.711 1.609 0.588 0.635 0.833 0.167 CB 1.304 7 residues pruned to eliminate duplicates Z: 6 2.453 1.212 0.572 0.702 0.800 0.600 CB 0.599 6 residues pruned to eliminate duplicates Z: 8 4.154 1.527 0.466 0.227 0.857 0.429 N 1.126 Z: 7 5.933 1.569 0.649 0.415 1.000 0.500 CB 1.023 8 residues pruned to eliminate duplicates Z: 6 2.085 1.202 0.589 0.458 0.800 0.600 CB 0.637 6 residues pruned to eliminate duplicates Z: 7 2.729 1.386 0.433 0.379 0.833 0.500 CB 0.766 7 residues pruned to eliminate duplicates Z: 7 2.908 1.621 0.135 0.083 1.000 0.833 CB 1.106 Z: 6 5.997 1.690 0.439 0.432 0.800 0.600 CB 1.479 6 residues pruned to eliminate duplicates Z: 6 5.816 1.351 0.369 0.750 1.000 0.800 CA 1.125 Z: 6 11.292 1.696 1.151 0.478 1.000 1.000 O 1.415 5 residues pruned to eliminate duplicates Z: 8 3.640 1.608 0.132 0.493 0.571 0.429 N 1.332 7 residues pruned to eliminate duplicates Z: 6 3.906 1.715 0.392 0.246 0.800 0.400 N 1.226 6 residues pruned to eliminate duplicates Z: 7 3.168 1.664 0.056 0.429 0.667 0.500 N 1.189 7 residues pruned to eliminate duplicates 7 1.570 1.512 0.025 0.277 0.500 0.333 N 1.064 ? Z: 6 2.813 1.527 0.404 0.232 0.600 0.200 O 1.335 Z: 8 12.347 1.920 0.239 0.841 1.000 0.571 N 1.463 8 residues pruned to eliminate duplicates Z: 16 7.353 1.682 0.097 0.463 0.867 0.533 N 1.233 11 residues pruned to eliminate duplicates Z: 9 10.237 1.751 0.320 0.807 0.875 0.625 N 1.370 9 residues pruned to eliminate duplicates Z: 8 9.968 1.918 0.105 0.703 1.000 0.714 N 1.477 8 residues pruned to eliminate duplicates Z: 9 8.720 1.645 0.122 0.758 1.000 0.500 CB 1.328 9 residues pruned to eliminate duplicates Z: 13 9.102 1.711 0.297 0.496 0.833 0.583 N 1.427 13 residues pruned to eliminate duplicates Z: 14 8.056 1.775 0.126 0.474 0.923 0.462 CB 1.244 14 residues pruned to eliminate duplicates Z: 10 9.100 1.927 0.462 0.544 0.778 0.667 N 1.327 10 residues pruned to eliminate duplicates Z: 9 10.997 1.985 0.422 0.559 0.875 0.625 CB 1.487 9 residues pruned to eliminate duplicates Z: 7 12.796 1.999 0.598 0.717 1.000 0.500 CB 1.344 Z: 8 8.116 1.929 0.349 0.624 0.857 0.571 CB 1.223 Z: 10 15.285 2.023 0.502 0.752 0.889 0.889 O 1.506 9 residues pruned to eliminate duplicates Z: 8 13.904 2.075 0.576 0.812 0.857 0.714 CB 1.430 8 residues pruned to eliminate duplicates Z: 7 13.290 2.101 0.768 0.739 0.833 0.833 CB 1.414 7 residues pruned to eliminate duplicates Z: 13 10.568 1.818 0.310 0.661 0.833 0.667 CB 1.324 13 residues pruned to eliminate duplicates Z: 12 11.052 1.806 0.425 0.728 0.909 0.727 CB 1.160 10 residues pruned to eliminate duplicates Z: 11 15.612 1.882 0.572 0.842 0.900 0.800 CB 1.381 12 residues pruned to eliminate duplicates Z: 10 18.284 2.097 0.660 0.819 0.889 0.889 CB 1.493 11 residues pruned to eliminate duplicates Z: 9 12.038 1.976 0.302 0.768 1.000 0.750 CB 1.304 9 residues pruned to eliminate duplicates Z: 6 7.429 2.170 0.011 0.642 0.800 0.400 O 1.657 Z: 6 10.005 1.987 0.434 0.856 0.800 0.600 N 1.448 Z: 7 9.418 1.921 0.349 0.699 0.833 0.500 N 1.485 6 residues pruned to eliminate duplicates Z: 8 6.158 1.826 0.413 0.667 0.571 0.286 CB 1.353 8 residues pruned to eliminate duplicates Z: 11 8.260 1.846 0.485 0.368 0.800 0.600 O 1.372 Z: 10 8.144 1.939 0.010 0.727 1.000 0.556 CB 1.130 17 residues pruned to eliminate duplicates Z: 8 7.305 2.099 -0.028 0.899 1.000 0.571 CB 0.967 9 residues pruned to eliminate duplicates Z: 7 9.808 2.073 0.189 0.738 0.833 0.667 CB 1.574 6 residues pruned to eliminate duplicates Z: 7 8.399 2.198 -0.025 0.838 1.000 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 6 5.041 2.003 0.134 0.616 1.000 0.600 CB 0.889 6 residues pruned to eliminate duplicates Z: 8 5.163 1.834 0.024 0.555 0.857 0.714 CB 1.148 8 residues pruned to eliminate duplicates Z: 8 7.313 2.115 -0.180 0.739 0.857 0.714 CB 1.501 8 residues pruned to eliminate duplicates Z: 9 4.210 1.442 0.424 0.357 0.750 0.375 CB 1.128 5 residues pruned to eliminate duplicates Z: 6 2.535 1.377 0.692 0.366 0.600 0.600 N 0.936 5 residues pruned to eliminate duplicates Z: 9 5.700 1.563 -0.052 0.794 0.875 0.750 CB 1.201 8 residues pruned to eliminate duplicates Z: 6 8.926 1.769 0.458 0.852 1.000 0.800 CB 1.145 9 residues pruned to eliminate duplicates Z: 9 5.812 1.515 0.292 0.818 0.875 0.750 CB 0.910 9 residues pruned to eliminate duplicates Z: 12 10.519 1.519 0.405 0.808 0.909 0.818 O 1.250 6 residues pruned to eliminate duplicates Z: 9 12.565 1.586 0.566 0.901 1.000 0.875 O 1.277 9 residues pruned to eliminate duplicates Z: 12 10.361 1.791 0.375 0.577 0.909 0.545 CB 1.296 12 residues pruned to eliminate duplicates Z: 8 10.196 1.700 0.326 0.887 1.000 0.857 CB 1.233 8 residues pruned to eliminate duplicates Z: 10 9.065 1.984 0.049 0.533 0.889 0.333 N 1.581 13 residues pruned to eliminate duplicates Z: 7 10.978 2.025 0.307 0.797 0.833 0.667 CB 1.567 7 residues pruned to eliminate duplicates Z: 6 5.952 2.025 0.513 0.497 0.600 0.400 N 1.452 6 residues pruned to eliminate duplicates Z: 12 8.316 1.874 0.516 0.434 0.818 0.455 CB 1.154 12 residues pruned to eliminate duplicates Z: 10 10.783 2.056 0.465 0.514 0.778 0.333 CB 1.514 Z: 6 7.940 2.081 0.479 0.801 1.000 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 7 8.788 1.760 1.016 0.786 1.000 0.500 CB 0.786 7 residues pruned to eliminate duplicates Z: 12 15.519 1.950 0.497 0.596 1.000 0.455 CB 1.462 20 residues pruned to eliminate duplicates Z: 9 11.581 1.971 0.564 0.579 1.000 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 9 11.534 1.953 0.656 0.512 1.000 0.500 CB 1.246 10 residues pruned to eliminate duplicates Z: 10 11.286 1.644 0.702 0.745 0.889 0.778 CB 1.215 8 residues pruned to eliminate duplicates Z: 9 10.004 1.699 0.366 0.847 0.875 0.875 O 1.292 9 residues pruned to eliminate duplicates Z: 9 11.796 1.710 0.697 0.810 0.875 0.750 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 6.631 1.669 0.467 0.392 0.727 0.636 CB 1.259 12 residues pruned to eliminate duplicates Z: 10 7.192 1.731 0.469 0.379 0.778 0.556 CB 1.379 10 residues pruned to eliminate duplicates Z: 9 10.965 1.818 0.714 0.566 0.875 0.750 CB 1.334 9 residues pruned to eliminate duplicates Z: 6 5.119 1.580 0.521 0.459 1.000 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 9 3.522 1.761 0.044 0.286 0.750 0.250 CB 1.148 7 residues pruned to eliminate duplicates Z: 6 17.860 2.113 0.674 0.801 1.000 0.800 CB 1.736 6 residues pruned to eliminate duplicates Z: 9 12.939 2.051 0.280 0.714 0.875 0.500 CB 1.641 9 residues pruned to eliminate duplicates Z: 10 14.588 1.990 0.531 0.628 0.889 0.556 CB 1.592 10 residues pruned to eliminate duplicates Z: 11 13.014 1.947 0.357 0.706 0.800 0.600 CB 1.614 11 residues pruned to eliminate duplicates Z: 8 10.182 1.645 0.619 0.733 0.857 0.571 N 1.368 7 residues pruned to eliminate duplicates Z: 9 6.849 1.700 0.539 0.742 0.750 0.500 CB 0.994 9 residues pruned to eliminate duplicates Z: 9 2.288 1.686 0.759 0.137 0.500 0.250 CB 0.856 Z: 7 4.094 1.766 0.043 0.467 1.000 0.500 CB 0.938 Z: 7 6.531 1.645 0.467 0.794 1.000 0.500 CB 0.853 7 residues pruned to eliminate duplicates Z: 7 6.215 1.738 0.557 0.814 0.833 0.500 CB 0.856 6 residues pruned to eliminate duplicates Z: 12 12.712 1.960 0.281 0.683 0.909 0.727 N 1.420 28 residues pruned to eliminate duplicates Z: 10 10.467 1.994 0.251 0.576 1.000 0.667 CB 1.300 10 residues pruned to eliminate duplicates Z: 21 11.852 1.835 0.423 0.431 0.800 0.500 CB 1.363 15 residues pruned to eliminate duplicates Z: 9 8.438 1.930 0.205 0.704 0.875 0.750 CB 1.218 9 residues pruned to eliminate duplicates Z: 15 8.614 1.987 0.037 0.586 0.857 0.429 CB 1.200 15 residues pruned to eliminate duplicates Z: 13 7.744 2.006 0.005 0.627 0.833 0.583 CB 1.180 13 residues pruned to eliminate duplicates Z: 20 11.432 1.897 0.140 0.532 0.895 0.526 CB 1.313 25 residues pruned to eliminate duplicates Z: 10 14.870 1.914 0.180 0.844 1.000 0.667 CB 1.633 11 residues pruned to eliminate duplicates Z: 10 17.904 1.981 0.393 0.836 1.000 0.778 N 1.618 10 residues pruned to eliminate duplicates Z: 17 11.256 2.015 0.095 0.544 0.875 0.500 CB 1.396 17 residues pruned to eliminate duplicates Z: 6 3.423 1.772 0.026 0.383 0.600 0.400 CB 1.589 Z: 9 10.430 1.676 0.253 0.737 1.000 0.625 CB 1.420 6 residues pruned to eliminate duplicates Z: 10 12.949 1.727 0.631 0.796 1.000 0.556 CB 1.183 9 residues pruned to eliminate duplicates Z: 10 10.349 1.752 0.456 0.777 0.889 0.444 CB 1.192 10 residues pruned to eliminate duplicates Z: 7 15.102 1.889 0.582 0.875 1.000 0.833 CB 1.501 7 residues pruned to eliminate duplicates Z: 9 11.418 1.788 0.434 0.837 0.750 0.750 CB 1.571 9 residues pruned to eliminate duplicates Z: 9 5.617 1.763 0.499 0.427 0.750 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 7 7.856 1.632 0.502 0.779 0.833 0.500 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 6.039 1.754 0.053 0.437 1.000 0.500 N 1.424 Z: 8 6.807 1.825 -0.038 0.606 0.857 0.714 CB 1.546 7 residues pruned to eliminate duplicates Z: 16 11.323 1.696 0.266 0.685 0.933 0.800 CB 1.231 16 residues pruned to eliminate duplicates Z: 9 7.906 1.786 0.346 0.719 0.875 0.750 CB 1.091 9 residues pruned to eliminate duplicates Z: 8 4.365 1.844 0.076 0.397 0.714 0.429 CB 1.298 8 residues pruned to eliminate duplicates Z: 13 9.626 1.774 0.152 0.620 0.917 0.417 CB 1.324 13 residues pruned to eliminate duplicates Z: 13 8.852 1.860 0.162 0.551 0.833 0.500 CB 1.350 13 residues pruned to eliminate duplicates Z: 6 4.909 1.857 0.314 0.282 0.800 0.600 CB 1.438 6 residues pruned to eliminate duplicates Z: 12 10.031 1.853 0.232 0.620 0.818 0.455 N 1.445 12 residues pruned to eliminate duplicates Z: 7 5.716 1.828 0.432 0.520 0.667 0.500 N 1.310 7 residues pruned to eliminate duplicates Z: 13 9.560 1.992 0.034 0.509 0.917 0.417 CB 1.448 8 residues pruned to eliminate duplicates Z: 7 9.420 2.020 0.273 0.655 1.000 0.667 CB 1.295 7 residues pruned to eliminate duplicates Z: 7 8.892 1.836 0.676 0.552 0.833 0.667 O 1.346 7 residues pruned to eliminate duplicates Z: 7 7.349 1.889 0.471 0.629 0.667 0.167 O 1.434 7 residues pruned to eliminate duplicates Z: 17 8.170 1.820 0.197 0.407 0.750 0.312 CB 1.378 17 residues pruned to eliminate duplicates Z: 15 6.068 1.831 0.076 0.479 0.714 0.214 CB 1.177 14 residues pruned to eliminate duplicates Z: 12 9.970 1.721 0.214 0.683 1.000 0.636 CB 1.216 Z: 11 6.252 1.594 0.384 0.637 0.800 0.300 CB 0.985 11 residues pruned to eliminate duplicates Z: 6 7.138 1.791 1.435 0.414 0.800 0.400 CB 1.001 6 residues pruned to eliminate duplicates Z: 11 12.340 1.775 0.492 0.839 0.900 0.700 CB 1.223 11 residues pruned to eliminate duplicates Z: 11 12.450 1.695 0.811 0.718 0.800 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 8 7.110 1.822 0.395 0.754 1.000 0.714 CB 0.843 8 residues pruned to eliminate duplicates Z: 10 5.126 1.933 0.213 0.529 0.778 0.444 CB 0.910 10 residues pruned to eliminate duplicates Z: 10 11.422 1.909 0.621 0.549 1.000 0.667 N 1.173 10 residues pruned to eliminate duplicates Z: 8 11.407 2.001 0.295 0.669 1.000 0.857 CB 1.423 7 residues pruned to eliminate duplicates Z: 7 13.666 2.069 0.330 0.770 1.000 1.000 CB 1.597 7 residues pruned to eliminate duplicates Z: 7 10.809 2.002 0.195 0.790 1.000 0.833 CB 1.430 7 residues pruned to eliminate duplicates Z: 8 4.715 1.847 0.295 0.477 0.857 0.571 CB 0.889 8 residues pruned to eliminate duplicates Z: 14 6.707 1.792 0.256 0.382 0.846 0.462 CB 1.108 14 residues pruned to eliminate duplicates Z: 7 7.125 2.114 0.093 0.697 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 8 10.320 1.795 1.013 0.561 1.000 0.714 CB 1.017 Z: 10 10.536 1.791 0.398 0.864 0.889 0.556 CB 1.157 8 residues pruned to eliminate duplicates Z: 13 10.168 1.757 0.423 0.707 0.833 0.583 CB 1.167 13 residues pruned to eliminate duplicates Z: 11 8.718 1.762 0.843 0.560 0.800 0.700 CB 1.001 8 residues pruned to eliminate duplicates Z: 12 10.039 1.752 0.391 0.748 0.818 0.364 N 1.217 12 residues pruned to eliminate duplicates Z: 10 7.898 1.786 0.429 0.384 0.889 0.444 N 1.313 21 residues pruned to eliminate duplicates Z: 12 15.173 1.777 0.766 0.742 1.000 0.545 CB 1.174 11 residues pruned to eliminate duplicates Z: 6 8.714 1.834 0.361 0.752 1.000 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 9 3.153 1.685 0.295 0.358 0.500 0.375 CB 1.191 9 residues pruned to eliminate duplicates Z: 10 7.360 1.632 1.016 0.557 0.667 0.444 CB 1.058 10 residues pruned to eliminate duplicates Z: 6 5.532 1.808 0.735 0.517 0.600 0.600 O 1.292 6 residues pruned to eliminate duplicates 283 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 9 E: 10 F: 7 G: 7 H: 9 I: 7 J: 7 K: 6 L: 7 M: 9 N: 8 O: 10 P: 8 Q: 9 R: 11 S: 14 T: 8 U: 17 V: 10 W: 16 X: 14 Y: 12 Z: 8 Z: 15 Z: 6 Z: 18 CC for partial structure against native data = 16.20 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.446, Connect. = 0.580 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2506 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 632 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.864 1.943 0.258 0.830 1.000 0.833 O 1.615 B: 12 8.265 1.835 0.346 0.687 0.818 0.545 CB 1.039 C: 7 2.889 1.469 0.386 0.245 0.667 0.500 N 1.166 D: 6 6.513 1.873 -0.059 0.765 1.000 1.000 CB 1.306 E: 7 10.081 2.022 0.201 0.757 1.000 0.833 CB 1.347 F: 7 7.588 1.860 0.259 0.639 0.833 0.833 CB 1.394 6 residues pruned to eliminate duplicates G: 7 8.843 2.064 0.367 0.481 0.833 0.500 CB 1.565 H: 8 14.010 2.131 0.483 0.798 0.857 0.857 CB 1.507 I: 7 8.856 1.838 0.135 0.844 1.000 1.000 CB 1.290 7 residues pruned to eliminate duplicates J: 10 4.222 1.548 0.106 0.438 0.889 0.556 CB 0.986 K: 8 6.317 1.461 0.106 0.783 1.000 0.857 CB 1.151 L: 16 6.089 1.646 0.262 0.367 0.867 0.533 CB 1.007 M: 8 11.514 1.937 0.301 0.853 1.000 0.857 CB 1.277 8 residues pruned to eliminate duplicates N: 12 15.139 1.892 0.338 0.837 0.909 0.727 N 1.483 6 residues pruned to eliminate duplicates O: 8 7.672 1.711 0.222 0.851 1.000 0.857 CB 1.027 P: 8 6.737 1.670 0.726 0.324 0.857 0.571 CB 1.251 Q: 9 4.871 1.828 0.435 0.212 0.625 0.250 CB 1.474 R: 9 4.505 1.611 0.370 0.259 0.875 0.500 CB 1.087 S: 9 14.828 2.080 0.317 0.877 1.000 0.875 CB 1.389 T: 9 5.296 1.800 0.371 0.437 0.750 0.500 CB 1.079 8 residues pruned to eliminate duplicates U: 8 13.884 2.097 0.478 0.867 1.000 0.857 CB 1.239 8 residues pruned to eliminate duplicates V: 8 6.375 1.627 0.706 0.526 0.714 0.571 CB 1.185 W: 11 8.138 1.698 0.120 0.769 0.900 0.700 CB 1.185 X: 8 6.039 1.523 0.558 0.655 0.714 0.571 CB 1.167 Y: 9 20.180 2.078 0.587 0.874 1.000 1.000 CB 1.575 9 residues pruned to eliminate duplicates Z: 12 10.264 1.429 0.313 0.824 1.000 0.727 N 1.246 Z: 6 7.468 1.883 0.489 0.420 0.800 0.600 N 1.619 Z: 6 2.295 1.806 0.259 0.291 0.600 0.600 CB 0.951 Z: 7 2.699 1.502 0.505 0.314 0.500 0.333 N 1.196 Z: 7 6.339 1.697 0.743 0.717 0.667 0.500 CB 1.078 Z: 7 5.562 1.853 0.682 0.795 0.833 0.667 CB 0.675 Z: 6 9.249 1.972 0.599 0.777 0.800 0.600 CB 1.284 6 residues pruned to eliminate duplicates Z: 7 9.823 1.658 0.591 0.894 1.000 1.000 CB 1.091 Z: 10 7.585 1.682 0.569 0.371 0.889 0.444 CB 1.238 7 residues pruned to eliminate duplicates Z: 12 3.984 1.581 0.395 0.238 0.727 0.545 CB 1.015 Z: 7 4.426 1.483 0.449 0.487 0.667 0.500 N 1.279 Z: 8 2.511 1.403 0.325 0.360 0.571 0.429 O 1.039 Z: 6 3.158 1.412 0.657 0.615 0.800 0.800 N 0.677 Z: 9 11.630 1.732 0.474 0.845 1.000 0.750 O 1.198 8 residues pruned to eliminate duplicates Z: 6 5.598 1.493 0.703 0.744 0.800 0.600 CB 0.989 Z: 8 6.613 1.611 0.211 0.844 1.000 0.857 CB 0.953 Z: 7 2.599 1.790 0.304 0.424 0.667 0.333 CB 0.738 Z: 7 5.417 1.900 0.349 0.402 0.667 0.333 N 1.435 Z: 9 6.441 1.698 0.330 0.810 0.875 0.625 CB 0.880 9 residues pruned to eliminate duplicates Z: 8 4.406 1.912 0.119 0.413 0.714 0.571 CB 1.194 Z: 6 4.661 1.814 0.014 0.387 0.800 0.600 N 1.597 Z: 7 10.070 1.876 0.150 0.784 1.000 0.667 N 1.485 Z: 9 3.090 1.572 0.492 0.418 0.500 0.500 N 1.015 Z: 6 5.753 1.756 0.337 0.756 1.000 0.800 CB 0.873 6 residues pruned to eliminate duplicates Z: 6 4.180 1.665 0.272 0.331 0.800 0.600 CB 1.328 Z: 8 3.708 1.350 0.245 0.487 0.857 0.429 CB 0.985 Z: 6 3.066 1.398 0.230 0.783 0.800 0.800 CB 0.777 Z: 6 3.260 1.387 0.671 0.300 0.800 0.800 N 0.983 Z: 6 8.442 1.882 0.546 0.589 0.800 0.400 N 1.489 6 residues pruned to eliminate duplicates Z: 6 5.307 1.790 0.463 0.406 0.800 0.600 N 1.251 Z: 8 10.666 1.830 0.451 0.822 1.000 0.714 CB 1.148 8 residues pruned to eliminate duplicates Z: 9 7.092 1.781 0.634 0.433 0.750 0.375 N 1.232 Z: 8 4.936 1.431 0.338 0.845 1.000 0.857 CB 0.725 8 residues pruned to eliminate duplicates 6 1.783 1.361 0.429 0.458 0.600 0.400 CB 0.713 ? Z: 6 3.634 1.723 0.528 0.609 0.800 0.600 CB 0.696 Z: 6 2.995 1.719 0.235 0.449 0.800 0.600 CB 0.832 Z: 6 6.598 1.678 0.444 0.779 1.000 0.800 CB 0.952 Z: 7 7.537 1.715 0.191 0.846 1.000 1.000 N 1.119 Z: 15 9.028 1.692 0.641 0.383 0.786 0.429 O 1.252 15 residues pruned to eliminate duplicates Z: 8 7.058 1.644 0.653 0.679 0.857 0.571 CB 0.972 Z: 8 4.234 1.549 0.453 0.325 1.000 0.286 CB 0.862 Z: 6 6.563 1.716 0.282 0.698 0.800 0.600 CB 1.392 Z: 13 4.520 1.560 0.275 0.257 0.750 0.583 N 1.156 Z: 8 6.916 1.702 0.190 0.782 0.857 0.714 N 1.175 8 residues pruned to eliminate duplicates Z: 6 2.867 1.432 0.176 0.298 0.800 0.800 C 1.192 Z: 6 6.045 1.708 0.514 0.456 0.800 0.600 N 1.367 Z: 6 5.487 1.564 0.337 0.458 1.000 0.600 N 1.225 6 residues pruned to eliminate duplicates Z: 6 7.519 1.553 0.904 0.422 1.000 0.400 CB 1.233 Z: 6 4.440 1.531 0.387 0.256 1.000 0.400 O 1.237 Z: 14 2.953 1.415 0.397 0.152 0.538 0.308 N 1.180 Z: 8 13.663 1.864 0.372 0.855 1.000 1.000 CB 1.490 Z: 14 10.837 1.850 0.394 0.451 0.846 0.615 CB 1.449 11 residues pruned to eliminate duplicates Z: 7 10.715 1.940 0.572 0.841 1.000 0.833 CB 1.069 7 residues pruned to eliminate duplicates Z: 9 2.501 1.310 0.337 0.188 0.750 0.375 CB 0.979 Z: 6 4.534 1.978 -0.110 0.545 0.800 0.800 N 1.378 6 residues pruned to eliminate duplicates Z: 8 3.889 1.652 0.679 0.420 0.571 0.429 CB 1.008 Z: 7 4.016 1.580 0.404 0.236 0.833 0.667 N 1.204 Z: 12 7.501 1.736 0.243 0.301 0.909 0.545 O 1.441 9 residues pruned to eliminate duplicates Z: 6 3.646 1.407 0.260 0.579 1.000 0.800 CB 0.852 Z: 6 2.496 1.502 0.708 0.565 0.600 0.600 N 0.681 6 1.358 1.604 0.385 0.312 0.400 0.400 N 0.841 ? Z: 7 8.593 1.838 0.515 0.600 0.833 0.833 N 1.374 7 residues pruned to eliminate duplicates Z: 7 5.977 1.546 1.010 0.432 0.667 0.500 O 1.264 Z: 8 7.038 1.776 0.408 0.636 0.714 0.714 N 1.311 8 residues pruned to eliminate duplicates Z: 6 4.080 1.292 0.990 0.390 0.800 0.400 O 0.997 Z: 13 5.335 1.647 0.391 0.326 0.833 0.250 CB 0.977 13 residues pruned to eliminate duplicates Z: 7 3.058 1.574 0.915 0.358 0.667 0.333 CB 0.724 Z: 6 5.198 1.515 0.993 0.608 0.600 0.400 CB 1.159 Z: 8 4.611 1.773 0.315 0.658 0.857 0.857 CB 0.753 Z: 13 6.910 1.706 0.037 0.513 0.917 0.583 CB 1.214 Z: 8 5.193 1.747 0.588 0.368 0.571 0.286 O 1.425 8 residues pruned to eliminate duplicates Z: 10 4.478 1.377 0.635 0.283 0.778 0.222 CB 1.089 Z: 11 7.234 1.852 0.402 0.389 0.900 0.800 CB 1.101 11 residues pruned to eliminate duplicates Z: 7 2.703 1.720 0.360 0.286 0.667 0.667 CB 0.901 Z: 8 2.956 1.564 0.239 0.210 0.857 0.429 CB 0.947 8 residues pruned to eliminate duplicates Z: 9 7.784 1.787 0.507 0.824 0.875 0.375 CB 0.882 Z: 11 3.992 1.801 0.197 0.336 0.700 0.500 CB 1.001 Z: 7 3.588 1.380 0.426 0.783 0.833 0.667 CB 0.696 Z: 7 4.367 1.463 0.041 0.620 1.000 0.667 CB 1.046 Z: 12 3.259 1.298 0.715 0.208 0.727 0.455 CB 0.857 Z: 7 2.126 1.318 0.658 0.365 0.500 0.333 N 0.919 Z: 7 3.775 1.758 0.053 0.438 0.667 0.500 CB 1.331 Z: 6 3.103 1.230 0.435 0.427 1.000 0.400 N 0.847 Z: 6 2.390 1.615 0.367 0.341 0.600 0.200 CB 0.960 Z: 13 4.749 1.668 0.172 0.318 0.833 0.417 CB 1.028 Z: 17 8.872 1.649 0.414 0.419 0.938 0.375 CB 1.104 6 residues pruned to eliminate duplicates Z: 6 4.397 1.304 0.443 0.738 0.800 0.800 N 1.055 Z: 8 2.578 1.374 0.634 0.212 0.714 0.286 CB 0.853 Z: 8 3.242 1.339 0.392 0.297 0.857 0.429 N 0.962 Z: 7 3.346 1.524 0.157 0.516 0.833 0.667 O 0.915 Z: 7 3.909 1.702 0.412 0.668 0.667 0.667 CB 0.853 Z: 8 2.336 1.599 0.141 0.348 0.857 0.429 CB 0.665 Z: 8 2.852 1.606 0.495 0.182 0.714 0.429 CB 0.921 Z: 6 3.709 1.453 0.612 0.285 0.800 0.400 O 1.128 Z: 7 4.303 1.550 0.259 0.568 0.667 0.500 O 1.264 6 1.497 1.443 0.274 0.196 0.600 0.400 CB 0.872 ? Z: 6 4.908 1.237 0.346 0.788 1.000 0.800 N 1.023 Z: 9 4.100 1.561 0.165 0.280 0.750 0.625 N 1.363 Z: 14 4.327 1.613 0.026 0.374 0.846 0.385 CB 0.981 Z: 8 7.310 1.410 0.666 0.470 1.000 0.714 N 1.212 Z: 11 2.640 1.316 0.692 0.252 0.500 0.200 CB 0.996 7 1.500 1.551 0.301 0.246 0.667 0.333 CB 0.611 ? Z: 8 3.448 1.729 0.727 0.211 0.571 0.286 CB 1.074 6 1.482 1.397 0.164 0.345 0.600 0.400 N 0.804 ? Z: 6 3.342 1.608 0.990 0.249 0.800 0.400 CB 0.779 Z: 16 4.103 1.495 0.095 0.301 0.800 0.533 CB 1.010 16 residues pruned to eliminate duplicates Z: 6 5.121 1.610 0.287 0.569 0.800 0.600 N 1.293 Z: 9 3.364 1.562 0.482 0.186 0.625 0.250 CB 1.198 Z: 8 7.266 1.736 0.042 0.813 0.857 0.714 N 1.350 Z: 7 4.577 1.418 0.825 0.381 0.833 0.333 CB 0.983 Z: 7 6.879 1.678 0.577 0.421 0.833 0.500 O 1.383 Z: 7 2.395 1.739 0.265 0.083 0.667 0.333 CB 1.143 Z: 7 4.232 1.512 0.502 0.286 0.833 0.333 CB 1.162 Z: 8 9.077 2.044 0.284 0.500 0.857 0.714 CB 1.526 8 residues pruned to eliminate duplicates Z: 6 6.301 1.942 0.141 0.703 0.800 0.400 O 1.321 Z: 6 2.114 1.453 0.082 0.111 1.000 0.200 N 0.984 Z: 10 6.700 1.545 0.506 0.461 0.889 0.667 CB 1.124 Z: 7 4.103 1.628 0.034 0.473 0.833 0.833 N 1.227 7 residues pruned to eliminate duplicates Z: 6 2.929 1.621 0.378 0.275 0.600 0.400 O 1.261 Z: 6 2.131 1.270 0.828 0.613 1.000 0.600 O 0.369 Z: 7 2.747 1.771 0.765 0.225 0.500 0.500 CB 0.990 Z: 6 5.212 1.579 0.803 0.298 0.800 0.600 O 1.282 6 1.579 1.345 0.133 0.279 0.600 0.600 CB 0.991 ? Z: 6 6.963 1.982 0.115 0.818 1.000 0.800 CB 1.069 5 residues pruned to eliminate duplicates Z: 6 3.117 1.604 0.157 0.480 0.800 0.600 O 0.958 Z: 7 4.595 1.706 0.448 0.301 0.833 0.833 N 1.138 Z: 6 3.464 1.506 0.472 0.306 0.800 0.600 N 1.084 Z: 9 3.374 1.451 0.405 0.385 0.750 0.625 CB 0.882 Z: 8 3.010 1.872 0.115 0.390 0.571 0.286 CB 1.071 Z: 8 8.238 1.599 0.325 0.752 0.857 0.857 CB 1.369 14 residues pruned to eliminate duplicates Z: 6 2.620 1.493 0.123 0.413 0.800 0.600 CB 0.957 Z: 7 6.842 1.805 0.228 0.787 1.000 0.500 CB 0.978 6 residues pruned to eliminate duplicates 7 1.515 1.270 0.184 0.276 0.833 0.333 CB 0.636 ? Z: 6 3.599 1.352 0.125 0.484 1.000 0.600 O 1.075 6 1.377 1.665 0.216 0.297 0.400 0.400 CB 0.954 ? Z: 9 2.509 1.529 0.881 0.184 0.625 0.250 CB 0.721 Z: 7 4.925 1.859 -0.124 0.563 0.833 0.500 O 1.393 7 residues pruned to eliminate duplicates Z: 6 8.427 1.661 0.530 0.720 1.000 0.600 N 1.215 Z: 8 10.277 1.962 0.419 0.653 0.857 0.571 O 1.412 8 residues pruned to eliminate duplicates Z: 7 3.239 1.599 -0.092 0.545 0.667 0.500 CB 1.308 Z: 6 2.679 1.249 0.307 0.506 0.800 0.400 O 0.912 Z: 10 4.171 1.417 0.167 0.416 0.778 0.667 CB 1.181 Z: 6 2.510 1.639 -0.150 0.539 1.000 0.800 CB 0.775 4 residues pruned to eliminate duplicates Z: 12 7.144 1.546 0.646 0.577 0.818 0.364 CB 0.960 Z: 6 4.594 1.684 0.019 0.436 1.000 0.600 CB 1.280 Using tripeptides from previous cycle as seeds Z: 15 6.855 1.765 0.504 0.333 0.643 0.286 CB 1.288 Z: 6 5.727 1.595 0.813 0.639 0.800 0.600 CB 0.972 6 residues pruned to eliminate duplicates Z: 7 4.836 1.793 0.328 0.624 0.833 0.667 CB 0.885 Z: 9 6.877 1.773 0.385 0.344 0.875 0.500 CB 1.341 7 residues pruned to eliminate duplicates Z: 11 7.480 1.807 0.568 0.373 0.700 0.500 N 1.365 8 residues pruned to eliminate duplicates Z: 6 5.088 1.286 0.544 0.633 1.000 0.800 O 1.011 Z: 6 4.891 1.261 0.396 0.762 1.000 0.800 O 0.985 Z: 6 3.920 1.394 0.366 0.658 0.800 0.600 N 0.994 6 residues pruned to eliminate duplicates Z: 6 3.517 1.221 0.087 0.833 1.000 1.000 O 0.890 Z: 7 5.425 1.661 0.253 0.634 0.833 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 3.681 1.497 0.054 0.683 0.800 0.600 N 1.102 6 residues pruned to eliminate duplicates Z: 7 5.937 1.742 0.837 0.236 0.833 0.333 CB 1.235 Z: 7 5.101 1.561 0.704 0.482 0.667 0.333 CB 1.195 4 residues pruned to eliminate duplicates Z: 8 6.768 1.566 0.471 0.619 0.857 0.571 CB 1.158 7 residues pruned to eliminate duplicates Z: 6 2.765 1.315 0.843 0.641 0.600 0.400 CB 0.745 6 residues pruned to eliminate duplicates Z: 7 2.995 1.437 0.607 0.479 0.500 0.333 N 1.082 7 residues pruned to eliminate duplicates Z: 11 3.825 1.647 0.254 0.249 0.700 0.200 CB 1.117 Z: 6 3.232 1.483 0.574 0.311 0.800 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 7 5.244 1.696 0.454 0.367 0.833 0.500 CB 1.201 5 residues pruned to eliminate duplicates Z: 6 4.788 1.790 0.089 0.372 1.000 0.600 CB 1.260 6 residues pruned to eliminate duplicates Z: 9 4.763 1.758 0.524 0.273 0.625 0.500 CB 1.302 9 residues pruned to eliminate duplicates Z: 6 8.807 1.708 0.556 0.632 1.000 0.800 O 1.309 6 residues pruned to eliminate duplicates Z: 7 4.180 1.741 -0.017 0.406 0.833 0.667 CB 1.320 7 residues pruned to eliminate duplicates Z: 6 3.826 1.528 0.419 0.677 0.800 0.200 O 0.839 Z: 8 11.800 1.790 0.868 0.696 0.857 0.571 CB 1.301 Z: 7 12.363 1.910 0.700 0.715 1.000 0.667 N 1.279 8 residues pruned to eliminate duplicates Z: 14 11.033 1.660 0.589 0.362 1.000 0.462 N 1.346 13 residues pruned to eliminate duplicates Z: 9 5.363 1.501 0.353 0.594 0.875 0.375 N 0.975 9 residues pruned to eliminate duplicates Z: 9 9.115 1.763 0.462 0.613 0.750 0.500 CB 1.497 9 residues pruned to eliminate duplicates Z: 11 5.968 1.618 0.634 0.368 0.600 0.400 N 1.371 11 residues pruned to eliminate duplicates Z: 9 9.011 1.787 0.312 0.566 0.875 0.375 N 1.457 9 residues pruned to eliminate duplicates Z: 11 11.533 2.004 0.500 0.696 0.800 0.700 CB 1.269 11 residues pruned to eliminate duplicates Z: 7 8.747 2.063 0.489 0.582 0.833 0.500 CB 1.289 7 residues pruned to eliminate duplicates Z: 10 15.325 1.899 0.451 0.665 1.000 0.667 CB 1.591 10 residues pruned to eliminate duplicates Z: 9 18.004 2.075 0.483 0.842 1.000 0.875 CB 1.541 10 residues pruned to eliminate duplicates Z: 10 11.777 1.982 0.339 0.759 0.889 0.778 CB 1.321 10 residues pruned to eliminate duplicates Z: 11 10.413 1.895 0.488 0.546 0.800 0.600 CB 1.395 11 residues pruned to eliminate duplicates Z: 9 12.237 2.028 0.413 0.742 0.875 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 8 4.620 1.858 -0.058 0.419 1.000 0.571 CB 1.086 Z: 8 7.445 1.626 0.152 0.821 1.000 0.857 CB 1.136 9 residues pruned to eliminate duplicates Z: 8 8.592 1.746 0.592 0.764 1.000 0.571 CB 0.924 5 residues pruned to eliminate duplicates Z: 8 6.689 1.680 0.614 0.508 0.857 0.429 CB 1.079 8 residues pruned to eliminate duplicates Z: 7 7.042 1.799 0.381 0.644 0.833 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 6.366 1.702 0.279 0.589 1.000 0.600 CB 1.202 Z: 6 4.834 1.534 0.251 0.638 0.800 0.600 N 1.237 6 residues pruned to eliminate duplicates Z: 7 3.623 1.561 -0.200 0.544 1.000 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 11 5.518 1.677 0.290 0.416 0.700 0.700 N 1.258 11 residues pruned to eliminate duplicates Z: 8 8.609 1.683 0.230 0.672 1.000 0.571 CB 1.343 Z: 8 11.914 1.664 0.376 0.907 1.000 1.000 CB 1.398 13 residues pruned to eliminate duplicates Z: 8 10.477 1.626 0.362 0.903 1.000 0.857 CB 1.275 8 residues pruned to eliminate duplicates Z: 7 4.453 2.030 -0.099 0.489 0.667 0.333 CB 1.507 7 residues pruned to eliminate duplicates Z: 8 5.948 2.059 -0.112 0.510 0.857 0.429 CB 1.421 16 residues pruned to eliminate duplicates Z: 7 6.594 2.052 0.282 0.666 0.667 0.333 CB 1.317 7 residues pruned to eliminate duplicates Z: 9 13.095 2.091 1.004 0.578 0.750 0.375 CB 1.367 7 residues pruned to eliminate duplicates Z: 8 10.036 2.069 0.414 0.822 0.857 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 10 11.258 1.977 0.706 0.598 0.778 0.333 CB 1.303 9 residues pruned to eliminate duplicates Z: 8 5.994 1.979 0.165 0.438 0.714 0.286 CB 1.467 8 residues pruned to eliminate duplicates Z: 7 7.052 2.046 0.573 0.389 0.667 0.500 N 1.511 8 residues pruned to eliminate duplicates Z: 7 3.726 1.542 0.406 0.632 0.500 0.167 O 1.239 Z: 7 12.564 2.026 0.653 0.581 0.833 0.333 CB 1.699 6 residues pruned to eliminate duplicates Z: 10 14.649 1.903 0.303 0.830 1.000 0.778 O 1.481 18 residues pruned to eliminate duplicates Z: 10 6.823 1.831 0.644 0.411 0.667 0.444 N 1.244 10 residues pruned to eliminate duplicates Z: 8 10.269 2.169 0.377 0.567 0.714 0.571 O 1.705 15 residues pruned to eliminate duplicates Z: 8 13.605 2.179 0.544 0.624 0.857 0.429 N 1.586 10 residues pruned to eliminate duplicates Z: 11 17.573 2.007 0.539 0.768 0.900 0.600 CB 1.576 11 residues pruned to eliminate duplicates Z: 10 6.501 1.872 0.337 0.439 0.667 0.222 N 1.383 Z: 10 11.267 1.589 0.696 0.710 0.889 0.444 CB 1.296 10 residues pruned to eliminate duplicates Z: 10 17.284 2.021 0.467 0.836 1.000 0.667 CB 1.454 20 residues pruned to eliminate duplicates Z: 7 8.430 1.691 0.335 0.768 0.833 0.333 CB 1.442 7 residues pruned to eliminate duplicates Z: 8 5.892 1.785 0.312 0.651 1.000 0.429 CB 0.827 8 residues pruned to eliminate duplicates Z: 7 5.667 1.692 0.337 0.703 0.833 0.667 CB 1.020 Z: 7 9.236 1.665 0.576 0.801 1.000 0.833 O 1.104 8 residues pruned to eliminate duplicates Z: 7 5.440 1.603 0.516 0.830 1.000 0.667 CB 0.687 6 residues pruned to eliminate duplicates Z: 11 11.617 1.887 0.320 0.600 1.000 0.500 CB 1.341 19 residues pruned to eliminate duplicates Z: 10 11.542 1.897 0.105 0.643 1.000 0.889 O 1.606 10 residues pruned to eliminate duplicates Z: 17 7.445 1.855 0.215 0.377 0.812 0.562 CB 1.159 17 residues pruned to eliminate duplicates Z: 11 9.474 2.024 0.219 0.535 0.900 0.500 CB 1.303 11 residues pruned to eliminate duplicates Z: 13 9.842 1.785 0.543 0.506 0.833 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 9 9.924 1.944 0.648 0.705 0.875 0.750 CB 1.038 16 residues pruned to eliminate duplicates Z: 9 13.087 1.875 0.800 0.814 0.875 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 13 9.742 1.909 0.269 0.613 0.833 0.583 CB 1.253 13 residues pruned to eliminate duplicates Z: 7 9.348 1.726 0.752 0.544 1.000 0.500 CB 1.210 7 residues pruned to eliminate duplicates Z: 7 3.439 1.307 0.451 0.525 0.667 0.333 CA 1.083 7 residues pruned to eliminate duplicates Z: 9 3.737 1.590 0.322 0.384 0.750 0.250 CB 0.949 Z: 9 7.641 1.573 0.395 0.749 0.875 0.375 CB 1.126 6 residues pruned to eliminate duplicates Z: 8 4.891 1.618 0.367 0.692 0.571 0.286 O 1.226 8 residues pruned to eliminate duplicates Z: 7 2.930 1.848 0.295 0.348 0.500 0.167 CB 1.178 7 residues pruned to eliminate duplicates Z: 9 6.406 1.689 0.487 0.492 0.750 0.250 CB 1.212 8 residues pruned to eliminate duplicates Z: 9 8.109 1.579 0.644 0.794 0.875 0.625 N 0.976 9 residues pruned to eliminate duplicates Z: 6 4.632 1.426 0.764 0.605 0.800 0.600 CB 0.931 6 residues pruned to eliminate duplicates Z: 10 5.296 1.464 0.175 0.543 0.889 0.333 CB 1.107 Z: 10 10.057 1.833 0.463 0.692 0.889 0.889 CB 1.180 Z: 6 4.296 1.809 0.103 0.423 0.800 0.400 CB 1.304 6 residues pruned to eliminate duplicates Z: 6 7.798 1.818 0.386 0.738 0.800 0.400 CB 1.396 Z: 10 9.920 1.739 0.319 0.633 0.889 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 6 8.573 1.778 0.354 0.829 1.000 1.000 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 6.394 1.801 0.464 0.863 1.000 1.000 CB 0.726 6 residues pruned to eliminate duplicates Z: 7 11.080 1.921 0.535 0.887 1.000 0.833 CB 1.106 7 residues pruned to eliminate duplicates Z: 6 6.727 1.982 0.357 0.683 0.800 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 16 12.080 1.844 0.272 0.528 0.933 0.533 CB 1.386 10 residues pruned to eliminate duplicates Z: 8 11.209 2.004 0.320 0.672 1.000 0.571 CB 1.367 16 residues pruned to eliminate duplicates Z: 7 10.654 1.878 0.517 0.524 1.000 0.500 O 1.491 7 residues pruned to eliminate duplicates Z: 10 9.920 1.942 0.329 0.453 0.889 0.444 N 1.512 10 residues pruned to eliminate duplicates Z: 8 7.859 2.054 0.155 0.366 0.857 0.571 CB 1.688 8 residues pruned to eliminate duplicates Z: 9 10.126 1.969 0.319 0.567 0.875 0.625 CB 1.478 9 residues pruned to eliminate duplicates Z: 11 6.078 1.890 0.426 0.175 0.700 0.300 N 1.509 Z: 11 10.239 1.613 0.571 0.780 0.900 0.500 CB 1.109 26 residues pruned to eliminate duplicates Z: 9 8.512 1.726 0.389 0.806 0.875 0.750 CB 1.099 15 residues pruned to eliminate duplicates Z: 10 14.391 1.734 0.832 0.857 0.889 0.778 N 1.252 10 residues pruned to eliminate duplicates Z: 9 11.429 1.786 0.631 0.823 0.875 0.750 CB 1.199 9 residues pruned to eliminate duplicates Z: 8 9.363 1.963 0.497 0.612 0.714 0.429 CB 1.517 7 residues pruned to eliminate duplicates Z: 6 4.154 1.977 0.253 0.611 0.600 0.400 O 1.125 6 residues pruned to eliminate duplicates Z: 10 6.121 1.851 0.253 0.388 0.667 0.444 CB 1.486 Z: 7 9.510 1.995 0.068 0.756 1.000 0.667 CB 1.450 15 residues pruned to eliminate duplicates Z: 7 6.316 1.975 0.048 0.641 0.833 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 8 8.721 1.780 0.371 0.739 0.857 0.571 CB 1.272 8 residues pruned to eliminate duplicates Z: 8 8.782 1.789 0.277 0.810 0.857 0.714 N 1.295 8 residues pruned to eliminate duplicates Z: 8 8.046 1.842 0.511 0.742 0.857 0.429 CB 1.026 7 residues pruned to eliminate duplicates Z: 9 10.425 1.777 0.658 0.868 0.875 0.500 CB 1.045 8 residues pruned to eliminate duplicates Z: 11 11.482 1.863 0.466 0.812 0.900 0.600 CB 1.126 8 residues pruned to eliminate duplicates Z: 13 11.879 1.827 0.550 0.837 1.000 0.500 CB 0.906 12 residues pruned to eliminate duplicates Z: 7 2.802 1.544 0.282 0.494 0.667 0.333 CB 0.872 7 residues pruned to eliminate duplicates Z: 13 5.241 1.630 0.591 0.253 0.667 0.167 N 1.162 Z: 7 5.256 1.667 0.174 0.799 1.000 0.667 CB 0.844 20 residues pruned to eliminate duplicates Z: 7 5.027 1.805 -0.119 0.483 1.000 0.500 CB 1.314 Z: 14 11.787 1.804 0.396 0.735 0.923 0.538 CB 1.139 21 residues pruned to eliminate duplicates Z: 6 5.714 1.787 0.449 0.632 0.800 0.600 CB 1.090 5 residues pruned to eliminate duplicates Z: 6 8.214 1.714 0.429 0.735 1.000 0.600 O 1.214 5 residues pruned to eliminate duplicates Z: 9 7.100 1.672 0.211 0.789 0.875 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 12 4.340 1.553 0.860 0.320 0.545 0.364 CB 1.013 12 residues pruned to eliminate duplicates Z: 13 4.228 1.636 0.397 0.250 0.667 0.333 CB 1.068 13 residues pruned to eliminate duplicates Z: 7 6.481 1.482 0.455 0.834 0.833 0.833 O 1.104 7 residues pruned to eliminate duplicates Z: 7 3.872 1.314 0.905 0.567 1.000 1.000 CB 0.591 Z: 8 7.378 1.350 0.687 0.807 0.857 0.571 N 1.094 15 residues pruned to eliminate duplicates Z: 11 5.144 1.516 0.294 0.395 0.700 0.500 N 1.324 7 residues pruned to eliminate duplicates Z: 7 5.070 1.757 -0.038 0.809 0.833 0.833 CB 1.123 5 residues pruned to eliminate duplicates Z: 7 8.999 1.820 0.168 0.810 1.000 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 6 6.483 1.615 0.436 0.864 1.000 0.800 N 0.916 6 residues pruned to eliminate duplicates Z: 8 7.414 1.709 0.302 0.633 1.000 0.429 N 1.112 8 residues pruned to eliminate duplicates Z: 10 3.638 1.659 -0.150 0.500 0.778 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 8 3.758 1.694 0.099 0.611 0.714 0.571 CB 0.961 8 residues pruned to eliminate duplicates Z: 9 3.723 1.444 0.203 0.697 0.875 0.625 CB 0.724 7 residues pruned to eliminate duplicates Z: 10 8.439 1.532 0.191 0.828 1.000 0.667 CB 1.161 9 residues pruned to eliminate duplicates 275 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 6 E: 8 F: 6 G: 10 H: 7 I: 7 J: 12 K: 6 L: 6 M: 6 N: 6 O: 9 P: 10 Q: 9 R: 6 S: 12 T: 11 U: 21 V: 13 W: 11 X: 14 Y: 11 Z: 9 Z: 15 Z: 13 Z: 9 CC for partial structure against native data = 15.12 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.420, Connect. = 0.579 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.644 for dens.mod. cycle 3 = 0.300, Contrast = 0.557, Connect. = 0.654 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2502 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 639 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.072 1.855 0.874 0.338 0.600 0.400 CB 0.786 B: 8 9.012 1.841 0.162 0.763 0.857 0.571 O 1.471 C: 8 4.106 1.674 0.061 0.643 0.714 0.571 O 1.070 D: 10 12.527 1.739 0.325 0.859 1.000 0.889 CB 1.333 E: 6 2.779 1.750 0.247 0.293 0.600 0.600 CB 1.196 F: 11 3.918 1.502 0.409 0.367 0.700 0.600 CB 0.965 G: 6 5.824 1.472 0.432 0.813 1.000 0.800 O 0.941 H: 8 8.020 1.874 0.029 0.834 1.000 0.857 O 1.179 I: 6 9.704 1.903 0.521 0.618 0.800 0.600 N 1.676 J: 12 14.404 1.897 0.367 0.722 1.000 0.636 CB 1.370 K: 6 7.105 2.120 -0.186 0.788 1.000 0.800 CB 1.429 L: 9 10.283 2.014 0.524 0.883 0.875 0.750 CB 0.979 M: 6 6.524 1.908 0.760 0.418 0.800 0.800 CB 1.184 N: 6 6.909 1.886 -0.105 0.803 1.000 0.800 CB 1.404 O: 13 5.772 1.740 0.487 0.285 0.750 0.417 CB 1.094 P: 6 2.018 1.073 0.186 0.737 1.000 0.600 O 0.573 Q: 7 8.876 1.836 0.233 0.828 1.000 0.833 CB 1.205 8 residues pruned to eliminate duplicates R: 6 9.943 1.471 1.012 0.852 1.000 0.800 N 1.111 S: 8 2.504 1.372 0.724 0.352 0.571 0.429 CB 0.822 T: 6 3.969 1.753 -0.194 0.776 1.000 1.000 O 0.984 12 residues pruned to eliminate duplicates U: 7 6.877 1.729 0.135 0.759 0.833 0.500 O 1.364 14 residues pruned to eliminate duplicates V: 7 9.241 1.995 0.540 0.698 0.833 0.333 CB 1.230 7 residues pruned to eliminate duplicates W: 12 10.072 1.750 0.449 0.652 0.727 0.636 N 1.429 X: 13 6.348 1.820 0.212 0.340 0.833 0.500 CB 1.186 Y: 13 7.166 1.807 0.152 0.745 0.917 0.500 CB 0.871 Z: 6 4.932 1.715 0.463 0.444 0.800 0.400 O 1.163 Z: 7 7.934 1.652 0.602 0.497 0.833 0.500 C 1.472 Z: 6 2.854 1.606 -0.024 0.753 1.000 0.600 CB 0.650 Z: 6 4.677 1.354 0.514 0.589 1.000 0.600 N 0.938 Z: 7 6.825 2.030 0.307 0.478 1.000 0.833 CB 1.073 Z: 10 6.487 1.595 0.249 0.811 1.000 0.667 CB 0.828 Z: 10 16.068 1.852 0.693 0.879 1.000 0.889 CB 1.239 Z: 7 3.021 1.597 0.632 0.326 0.667 0.500 CB 0.859 Z: 7 7.463 1.648 0.548 0.368 1.000 0.667 CB 1.375 Z: 9 5.246 1.842 -0.055 0.441 0.875 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 6 4.730 1.649 0.317 0.299 0.800 0.400 CB 1.523 Z: 7 4.127 1.574 0.118 0.374 1.000 0.500 N 1.095 7 residues pruned to eliminate duplicates Z: 9 5.915 1.663 0.627 0.541 0.750 0.375 CB 0.990 Z: 7 3.121 1.548 0.658 0.199 0.667 0.167 CB 1.065 6 1.714 1.532 0.518 0.300 0.400 0.400 CB 1.030 ? Z: 6 3.434 1.620 0.505 0.300 0.600 0.600 O 1.312 Z: 10 4.255 1.578 0.546 0.287 0.778 0.444 CB 0.950 Z: 8 2.215 1.488 0.129 0.113 0.714 0.286 O 1.137 Z: 10 11.285 1.917 0.420 0.736 0.889 0.778 CB 1.258 10 residues pruned to eliminate duplicates Z: 13 6.602 1.726 0.229 0.428 0.750 0.583 CB 1.290 Z: 7 4.826 1.615 0.558 0.238 0.833 0.333 CB 1.274 Z: 9 3.287 1.643 0.395 0.232 0.625 0.250 O 1.110 Z: 7 6.625 1.666 0.453 0.466 0.833 0.667 N 1.388 Z: 18 10.251 1.818 0.080 0.422 1.000 0.529 CB 1.373 7 residues pruned to eliminate duplicates Z: 7 3.630 1.463 0.620 0.276 0.833 0.333 C 0.967 Z: 6 6.082 1.647 0.436 0.650 0.800 0.400 CB 1.250 Z: 9 4.526 1.869 0.084 0.471 0.750 0.625 CB 1.085 8 residues pruned to eliminate duplicates Z: 13 3.050 1.344 0.631 0.192 0.750 0.250 N 0.774 Z: 7 8.736 1.660 0.719 0.651 0.833 0.500 CB 1.304 Z: 6 4.577 1.826 -0.179 0.827 1.000 0.600 CB 1.029 Z: 9 9.221 1.832 0.653 0.676 0.875 0.750 CB 1.047 Z: 6 3.117 1.842 0.744 0.223 0.400 0.200 N 1.501 Z: 7 3.603 1.625 0.529 0.410 0.667 0.500 CB 0.975 Z: 8 2.403 1.547 0.630 0.284 0.714 0.714 CB 0.643 Z: 12 3.531 1.620 0.632 0.210 0.545 0.273 CB 1.039 Z: 7 8.433 1.916 0.185 0.719 0.833 0.500 CB 1.493 Z: 6 6.694 1.624 0.915 0.294 0.800 0.400 CB 1.516 Z: 6 3.343 1.484 -0.072 0.507 1.000 0.600 O 1.078 Z: 6 2.575 1.558 0.401 0.426 0.800 0.400 CB 0.712 Z: 11 8.487 1.644 0.042 0.787 1.000 0.400 CB 1.218 Z: 7 4.585 1.448 -0.160 0.822 1.000 0.833 CA 1.163 Z: 11 4.569 1.495 0.380 0.422 0.700 0.200 CB 1.085 11 residues pruned to eliminate duplicates Z: 7 2.118 1.718 0.016 0.430 0.667 0.500 CB 0.799 Z: 8 5.615 1.955 0.321 0.389 0.714 0.286 CB 1.294 Z: 7 3.746 1.644 0.354 0.191 0.667 0.333 N 1.491 Z: 9 9.623 1.816 0.141 0.732 1.000 0.500 O 1.333 9 residues pruned to eliminate duplicates Z: 7 2.561 1.556 0.108 0.280 0.667 0.333 O 1.167 Z: 8 4.209 1.681 0.276 0.338 0.714 0.429 N 1.239 Z: 8 4.342 1.836 -0.148 0.352 1.000 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 7 4.264 1.476 0.105 0.799 1.000 1.000 CB 0.822 Z: 6 4.568 1.870 0.006 0.411 1.000 0.600 CB 1.192 Z: 7 9.235 1.971 0.915 0.797 0.833 0.667 CB 0.924 15 residues pruned to eliminate duplicates Z: 9 6.712 1.523 0.460 0.781 0.875 0.625 CB 0.952 9 residues pruned to eliminate duplicates Z: 11 8.929 1.860 0.432 0.484 0.900 0.500 CB 1.197 13 residues pruned to eliminate duplicates Z: 7 4.743 1.634 0.189 0.352 1.000 0.833 CB 1.169 6 residues pruned to eliminate duplicates Z: 8 2.542 1.647 0.165 0.320 0.571 0.286 CB 1.068 Z: 6 3.727 1.770 0.991 0.515 0.800 0.600 CB 0.582 Z: 7 3.785 1.727 0.272 0.258 0.667 0.500 N 1.391 Z: 7 6.162 1.549 0.160 0.811 1.000 0.667 N 1.068 Z: 12 6.484 1.822 0.441 0.507 0.636 0.455 N 1.162 Z: 6 3.585 1.489 0.311 0.422 0.800 0.400 O 1.113 6 residues pruned to eliminate duplicates Z: 9 7.228 1.545 0.890 0.646 0.750 0.500 CB 1.018 Z: 6 5.009 1.499 0.309 0.381 1.000 0.600 O 1.296 Z: 13 9.865 1.730 0.508 0.306 1.000 0.417 CB 1.355 12 residues pruned to eliminate duplicates Z: 20 5.683 1.732 0.089 0.356 0.737 0.368 CB 1.097 7 residues pruned to eliminate duplicates Z: 6 3.017 1.496 0.307 0.543 0.800 0.600 CB 0.827 Z: 13 4.154 1.550 0.471 0.207 0.583 0.500 CB 1.274 15 residues pruned to eliminate duplicates Z: 8 2.526 1.334 0.213 0.548 0.857 0.571 CB 0.656 Z: 8 4.830 1.664 0.204 0.352 0.857 0.571 CB 1.247 Z: 8 5.995 1.711 0.469 0.427 0.714 0.286 CB 1.362 8 residues pruned to eliminate duplicates Z: 6 3.770 1.712 -0.179 0.677 1.000 0.600 O 1.020 6 residues pruned to eliminate duplicates 7 1.544 1.369 0.255 0.261 0.500 0.333 O 0.964 ? Z: 6 3.190 1.399 0.168 0.409 0.800 0.600 O 1.200 Z: 9 4.112 1.475 0.219 0.634 0.750 0.625 O 0.951 Z: 7 2.533 1.423 0.430 0.309 0.667 0.667 CB 0.942 6 1.802 1.511 0.056 0.252 0.600 0.400 N 1.120 ? Z: 14 4.325 1.473 0.412 0.330 0.769 0.538 CB 0.904 14 residues pruned to eliminate duplicates Z: 8 2.637 1.347 0.430 0.425 0.714 0.286 CB 0.783 Z: 14 6.089 1.520 0.322 0.448 0.846 0.692 CB 1.047 Z: 7 3.309 1.511 0.274 0.389 0.667 0.333 CB 1.184 Z: 9 5.086 1.880 0.270 0.670 0.875 0.750 CB 0.736 Z: 7 2.814 1.547 0.173 0.398 0.833 0.833 CB 0.846 Z: 10 3.637 1.296 0.372 0.343 0.889 0.444 N 0.910 5 residues pruned to eliminate duplicates Z: 7 2.677 1.674 0.323 0.249 0.500 0.333 O 1.318 Z: 13 7.023 1.810 0.039 0.481 0.917 0.500 CB 1.199 13 residues pruned to eliminate duplicates Z: 11 6.584 1.601 0.316 0.546 0.800 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 6 3.310 1.367 0.370 0.529 0.800 0.400 N 0.960 Z: 6 3.803 1.426 0.645 0.259 0.800 0.400 O 1.194 Z: 8 2.858 1.267 0.639 0.292 1.000 0.571 CB 0.657 Z: 8 2.528 1.420 0.286 0.211 0.714 0.286 CB 1.031 Z: 9 2.898 1.529 0.420 0.252 0.875 0.250 CB 0.717 Z: 16 3.507 1.546 0.275 0.254 0.600 0.267 CB 1.016 Z: 6 3.107 1.130 0.223 0.771 1.000 0.800 N 0.791 Z: 7 2.252 1.174 1.023 0.362 0.500 0.500 N 0.898 Z: 6 3.736 1.568 0.395 0.459 0.800 0.400 CB 0.995 Z: 6 2.694 1.370 0.468 0.294 0.800 0.600 CB 0.943 Z: 6 2.697 1.902 0.881 0.490 0.600 0.400 CB 0.567 Z: 9 7.961 1.863 0.312 0.696 1.000 0.875 CB 0.962 6 residues pruned to eliminate duplicates Z: 8 6.057 1.682 -0.017 0.851 1.000 0.857 CB 1.025 9 residues pruned to eliminate duplicates 7 1.299 1.583 0.764 0.369 0.500 0.333 CB 0.438 ? Z: 10 6.364 1.593 0.199 0.447 0.889 0.667 CB 1.320 7 1.105 1.428 -0.006 0.083 0.667 0.333 CB 0.817 ? Z: 10 3.587 1.282 0.679 0.625 0.778 0.556 CB 0.635 Z: 10 3.974 1.459 0.566 0.367 0.667 0.444 CB 1.004 10 residues pruned to eliminate duplicates Z: 8 2.750 1.578 -0.038 0.566 1.000 0.714 CB 0.642 Z: 8 2.039 1.600 0.371 0.403 0.714 0.714 CB 0.545 Z: 6 3.126 1.578 0.424 0.293 0.600 0.200 N 1.308 Z: 6 4.272 1.604 0.304 0.378 0.800 0.600 N 1.301 Z: 8 6.924 1.680 0.206 0.548 1.000 0.857 CB 1.232 Z: 6 3.935 1.253 0.334 0.416 1.000 0.400 N 1.149 Z: 10 10.262 1.545 0.504 0.816 1.000 0.778 N 1.119 Z: 7 3.361 1.658 0.281 0.252 0.667 0.500 O 1.290 Z: 8 4.874 1.588 0.520 0.463 0.714 0.571 CB 1.110 Z: 10 4.525 1.422 0.384 0.393 0.778 0.333 CB 1.104 Z: 7 2.725 1.329 0.194 0.664 0.833 0.667 N 0.722 Z: 8 4.122 1.845 0.220 0.275 0.857 0.429 CB 1.042 10 residues pruned to eliminate duplicates Z: 8 6.195 1.550 0.541 0.438 1.000 0.571 O 1.045 Z: 8 5.536 1.709 0.548 0.423 0.714 0.286 O 1.200 Z: 8 2.263 1.408 0.634 0.176 0.571 0.286 CB 0.962 Z: 7 2.673 1.390 0.304 0.449 0.667 0.500 CB 0.951 Z: 11 5.254 1.415 0.541 0.421 0.700 0.500 CB 1.182 Z: 8 3.485 1.141 0.423 0.428 0.857 0.429 O 1.021 Z: 7 2.423 1.373 0.459 0.389 0.833 0.333 N 0.666 Z: 12 3.201 1.520 0.487 0.158 0.636 0.273 CB 1.020 Z: 7 2.021 1.494 0.439 0.198 0.500 0.167 O 1.099 Z: 8 3.757 1.523 0.574 0.401 0.714 0.429 CB 0.920 Z: 15 5.726 1.606 0.687 0.222 0.643 0.214 CB 1.216 Z: 16 9.099 1.819 0.332 0.405 0.933 0.200 CB 1.148 16 residues pruned to eliminate duplicates 7 1.601 1.194 0.171 0.237 0.833 0.500 CB 0.762 ? Z: 12 4.010 1.603 0.175 0.241 0.727 0.273 CB 1.191 Z: 11 9.077 1.649 0.329 0.559 1.000 0.500 O 1.237 11 residues pruned to eliminate duplicates Z: 6 11.723 2.027 0.712 0.609 1.000 0.600 CB 1.362 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.151 1.840 0.610 0.293 0.667 0.333 CB 0.561 5 residues pruned to eliminate duplicates Z: 6 5.616 1.772 0.759 0.492 0.800 0.800 CB 1.016 9 residues pruned to eliminate duplicates Z: 6 4.685 1.994 0.158 0.311 0.800 0.400 CB 1.399 7 residues pruned to eliminate duplicates Z: 6 3.160 1.237 0.828 0.283 0.800 0.400 N 0.998 Z: 7 11.170 1.796 0.447 0.851 1.000 0.667 CB 1.299 7 residues pruned to eliminate duplicates Z: 10 3.681 1.468 0.227 0.405 0.889 0.333 N 0.847 10 residues pruned to eliminate duplicates Z: 8 8.103 1.904 -0.056 0.617 1.000 0.429 N 1.526 8 residues pruned to eliminate duplicates Z: 8 7.144 1.890 0.163 0.611 0.714 0.714 N 1.547 8 residues pruned to eliminate duplicates Z: 8 8.843 1.751 0.803 0.437 0.857 0.286 O 1.319 Z: 7 5.158 1.523 0.917 0.446 0.833 0.333 CB 0.914 7 residues pruned to eliminate duplicates Z: 8 10.139 1.908 0.396 0.796 0.857 0.714 O 1.296 12 residues pruned to eliminate duplicates Z: 8 7.032 1.833 0.170 0.737 0.714 0.429 CB 1.402 8 residues pruned to eliminate duplicates Z: 7 9.594 1.980 0.689 0.536 0.833 0.667 CB 1.357 9 residues pruned to eliminate duplicates Z: 8 16.281 1.947 0.557 0.845 1.000 0.857 CB 1.509 7 residues pruned to eliminate duplicates Z: 8 10.415 2.010 0.470 0.684 0.714 0.714 CB 1.576 8 residues pruned to eliminate duplicates Z: 9 12.883 1.960 0.536 0.775 0.875 0.875 N 1.355 9 residues pruned to eliminate duplicates Z: 8 5.024 1.524 0.264 0.565 0.714 0.429 O 1.296 7 residues pruned to eliminate duplicates Z: 8 6.194 1.530 0.595 0.629 0.714 0.286 CB 1.190 8 residues pruned to eliminate duplicates Z: 7 8.007 1.576 0.246 0.779 1.000 0.667 CB 1.302 7 residues pruned to eliminate duplicates Z: 7 3.723 1.602 0.343 0.596 0.667 0.667 CB 0.967 Z: 6 3.043 1.256 0.168 0.425 1.000 0.800 N 1.003 7 residues pruned to eliminate duplicates Z: 6 5.537 1.581 0.426 0.405 1.000 0.800 N 1.214 6 residues pruned to eliminate duplicates Z: 6 6.835 1.955 0.509 0.348 0.800 0.200 N 1.528 6 residues pruned to eliminate duplicates Z: 8 6.000 1.848 0.512 0.425 0.714 0.429 N 1.228 8 residues pruned to eliminate duplicates Z: 14 6.358 1.724 0.661 0.305 0.615 0.462 CB 1.244 14 residues pruned to eliminate duplicates Z: 13 8.689 1.792 0.551 0.336 0.750 0.500 N 1.440 13 residues pruned to eliminate duplicates Z: 8 8.486 1.921 0.559 0.369 0.857 0.286 N 1.438 8 residues pruned to eliminate duplicates Z: 12 8.169 1.845 0.361 0.318 0.818 0.545 N 1.465 12 residues pruned to eliminate duplicates Z: 6 4.400 1.444 0.363 0.696 0.800 0.400 N 1.044 Z: 6 7.371 1.570 0.370 0.778 1.000 0.800 O 1.199 6 residues pruned to eliminate duplicates Z: 7 7.675 1.477 0.335 0.842 1.000 0.667 O 1.184 6 residues pruned to eliminate duplicates Z: 7 9.160 1.586 0.530 0.651 1.000 0.500 CB 1.339 6 residues pruned to eliminate duplicates Z: 8 4.591 1.547 0.345 0.804 0.714 0.714 CB 0.895 8 residues pruned to eliminate duplicates Z: 6 8.720 1.826 0.591 0.588 0.800 0.800 N 1.543 7 residues pruned to eliminate duplicates Z: 6 9.920 1.698 0.855 0.465 1.000 1.000 C 1.460 5 residues pruned to eliminate duplicates Z: 6 9.908 1.796 0.706 0.624 1.000 1.000 O 1.287 6 residues pruned to eliminate duplicates Z: 8 8.666 2.032 0.472 0.384 0.857 0.571 CB 1.444 8 residues pruned to eliminate duplicates Z: 9 10.307 2.070 0.528 0.480 0.875 0.375 CB 1.343 9 residues pruned to eliminate duplicates Z: 10 13.419 1.745 0.998 0.639 0.889 0.556 O 1.267 10 residues pruned to eliminate duplicates Z: 9 23.207 2.151 0.773 0.901 1.000 1.000 CB 1.536 10 residues pruned to eliminate duplicates Z: 9 16.902 2.165 0.675 0.673 0.875 0.750 CB 1.606 9 residues pruned to eliminate duplicates Z: 9 18.048 1.981 0.795 0.736 1.000 0.875 CB 1.452 10 residues pruned to eliminate duplicates Z: 9 12.283 2.122 0.311 0.704 0.875 0.625 CB 1.482 9 residues pruned to eliminate duplicates Z: 21 6.995 1.626 0.289 0.450 0.800 0.200 CB 0.981 7 residues pruned to eliminate duplicates Z: 7 9.971 2.002 0.356 0.853 1.000 1.000 CB 1.108 7 residues pruned to eliminate duplicates Z: 8 9.388 2.058 0.190 0.742 1.000 0.857 CB 1.167 8 residues pruned to eliminate duplicates Z: 23 6.448 1.516 0.427 0.436 0.864 0.500 CB 0.787 16 residues pruned to eliminate duplicates Z: 9 6.486 1.666 0.518 0.789 1.000 0.625 CB 0.704 9 residues pruned to eliminate duplicates Z: 7 3.922 1.765 0.427 0.639 1.000 0.667 CB 0.558 7 residues pruned to eliminate duplicates Z: 8 4.427 1.830 0.583 0.533 0.714 0.429 CB 0.783 8 residues pruned to eliminate duplicates Z: 8 5.648 1.528 0.752 0.570 0.857 0.286 CB 0.869 6 residues pruned to eliminate duplicates Z: 14 15.870 1.643 0.626 0.888 0.923 0.923 N 1.286 15 residues pruned to eliminate duplicates Z: 9 12.593 1.756 0.528 0.813 0.875 0.750 CB 1.445 9 residues pruned to eliminate duplicates Z: 14 8.751 1.677 0.681 0.445 0.846 0.615 CB 1.077 14 residues pruned to eliminate duplicates Z: 16 9.030 1.687 0.512 0.404 0.867 0.533 CB 1.166 16 residues pruned to eliminate duplicates Z: 14 8.625 1.737 0.571 0.457 0.846 0.615 CB 1.083 14 residues pruned to eliminate duplicates Z: 10 13.811 1.673 0.866 0.839 0.889 0.778 CB 1.239 12 residues pruned to eliminate duplicates Z: 6 2.245 1.381 0.463 0.510 0.800 0.400 N 0.615 Z: 11 7.767 1.736 0.484 0.488 0.800 0.400 CB 1.206 11 residues pruned to eliminate duplicates Z: 10 8.393 1.774 0.671 0.673 0.667 0.333 CB 1.207 9 residues pruned to eliminate duplicates Z: 6 7.905 1.934 0.064 0.727 1.000 0.400 CB 1.400 6 residues pruned to eliminate duplicates Z: 15 8.896 1.776 0.513 0.484 0.786 0.571 CB 1.144 21 residues pruned to eliminate duplicates Z: 10 6.122 1.839 0.559 0.682 0.889 0.556 CB 0.678 10 residues pruned to eliminate duplicates Z: 13 7.329 1.797 0.317 0.538 0.833 0.417 CB 1.034 13 residues pruned to eliminate duplicates Z: 15 9.236 1.805 0.608 0.495 0.929 0.500 CB 0.921 15 residues pruned to eliminate duplicates Z: 8 10.475 1.989 0.847 0.520 0.857 0.429 CB 1.232 7 residues pruned to eliminate duplicates Z: 12 19.830 2.016 0.615 0.715 1.000 0.455 N 1.512 13 residues pruned to eliminate duplicates Z: 10 17.224 1.948 0.404 0.809 1.000 0.889 N 1.605 10 residues pruned to eliminate duplicates Z: 14 7.876 1.972 0.300 0.378 0.692 0.308 O 1.402 14 residues pruned to eliminate duplicates Z: 10 16.861 2.093 0.454 0.746 1.000 0.667 CB 1.482 10 residues pruned to eliminate duplicates Z: 9 5.382 1.748 0.305 0.463 0.625 0.375 CB 1.386 9 residues pruned to eliminate duplicates Z: 6 4.041 1.951 0.160 0.283 0.800 0.400 CB 1.275 6 residues pruned to eliminate duplicates Z: 8 7.900 1.949 0.293 0.416 0.857 0.429 CB 1.510 8 residues pruned to eliminate duplicates Z: 9 4.703 1.459 0.107 0.599 0.875 0.375 O 1.070 9 residues pruned to eliminate duplicates Z: 13 7.829 1.845 0.236 0.353 0.833 0.167 CB 1.395 42 residues pruned to eliminate duplicates Z: 6 3.791 1.621 0.074 0.329 1.000 0.400 O 1.176 6 residues pruned to eliminate duplicates Z: 18 10.681 1.775 0.341 0.389 0.882 0.471 O 1.388 Z: 13 9.272 1.793 0.560 0.559 0.750 0.583 N 1.205 35 residues pruned to eliminate duplicates Z: 9 7.354 1.971 -0.102 0.721 0.875 0.875 CB 1.374 9 residues pruned to eliminate duplicates Z: 12 14.097 2.036 0.240 0.701 1.000 0.727 CB 1.402 23 residues pruned to eliminate duplicates Z: 7 9.915 1.995 0.052 0.840 1.000 0.833 CB 1.439 7 residues pruned to eliminate duplicates Z: 12 15.166 2.031 0.519 0.606 0.909 0.545 N 1.474 12 residues pruned to eliminate duplicates Z: 9 10.393 2.048 0.193 0.689 0.875 0.875 CB 1.447 9 residues pruned to eliminate duplicates Z: 27 8.840 1.731 0.431 0.451 0.769 0.423 CB 0.956 25 residues pruned to eliminate duplicates Z: 10 7.752 1.727 0.306 0.689 0.778 0.667 N 1.239 10 residues pruned to eliminate duplicates Z: 15 9.563 1.915 0.068 0.570 0.929 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 13 6.087 1.569 0.529 0.338 0.750 0.333 CB 1.166 Z: 6 5.273 1.474 0.934 0.608 0.800 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 17 9.490 1.851 0.403 0.517 0.812 0.562 CB 1.105 30 residues pruned to eliminate duplicates Z: 10 4.809 1.711 -0.055 0.384 0.889 0.222 CB 1.261 Z: 8 4.501 1.738 0.195 0.432 0.857 0.429 CB 1.025 13 residues pruned to eliminate duplicates Z: 10 10.229 1.835 0.171 0.806 1.000 0.667 CB 1.216 11 residues pruned to eliminate duplicates Z: 11 10.485 1.710 0.239 0.802 1.000 0.700 CB 1.201 10 residues pruned to eliminate duplicates Z: 7 7.663 1.776 0.002 0.698 1.000 0.500 O 1.468 7 residues pruned to eliminate duplicates Z: 12 3.412 1.712 0.400 0.223 0.455 0.455 CB 1.306 12 residues pruned to eliminate duplicates Z: 8 9.983 1.877 0.297 0.640 1.000 0.429 N 1.359 9 residues pruned to eliminate duplicates Z: 11 10.507 1.697 0.336 0.776 0.900 0.600 CB 1.275 11 residues pruned to eliminate duplicates Z: 6 6.515 1.978 0.356 0.640 0.600 0.600 CB 1.589 6 residues pruned to eliminate duplicates Z: 7 4.431 1.975 0.071 0.426 0.833 0.500 CB 1.109 Z: 7 7.597 1.865 0.529 0.597 0.833 0.667 CB 1.190 7 residues pruned to eliminate duplicates Z: 9 10.861 1.883 0.570 0.688 0.875 0.625 CB 1.249 5 residues pruned to eliminate duplicates Z: 9 8.708 1.849 0.368 0.705 0.875 0.500 CB 1.156 9 residues pruned to eliminate duplicates Z: 7 7.839 1.846 0.405 0.610 0.833 0.333 CB 1.334 7 residues pruned to eliminate duplicates Z: 9 6.452 1.861 0.493 0.324 0.750 0.500 O 1.328 9 residues pruned to eliminate duplicates Z: 9 8.333 1.815 0.460 0.457 0.875 0.375 CB 1.328 9 residues pruned to eliminate duplicates Z: 15 7.267 1.881 0.111 0.436 0.714 0.357 CB 1.389 15 residues pruned to eliminate duplicates Z: 14 12.368 2.036 0.100 0.481 1.000 0.462 CB 1.560 22 residues pruned to eliminate duplicates Z: 8 9.877 1.999 0.217 0.672 0.857 0.714 CB 1.528 8 residues pruned to eliminate duplicates Z: 9 9.426 1.796 0.345 0.581 0.875 0.750 O 1.459 9 residues pruned to eliminate duplicates Z: 6 10.660 1.915 0.554 0.779 1.000 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 6 3.200 1.988 0.156 0.332 0.600 0.200 CB 1.248 6 residues pruned to eliminate duplicates Z: 17 11.387 1.898 0.283 0.522 0.938 0.688 CB 1.220 17 residues pruned to eliminate duplicates Z: 15 9.922 1.929 0.395 0.529 0.786 0.429 CB 1.219 15 residues pruned to eliminate duplicates Z: 10 7.654 1.966 0.464 0.261 0.778 0.444 N 1.498 16 residues pruned to eliminate duplicates Z: 11 3.113 1.764 0.199 0.157 0.600 0.300 CB 1.180 Z: 10 13.204 1.720 0.643 0.803 0.889 0.556 CB 1.344 21 residues pruned to eliminate duplicates Z: 10 8.987 1.840 0.541 0.589 0.667 0.333 CB 1.456 10 residues pruned to eliminate duplicates Z: 9 5.714 1.660 0.942 0.393 0.625 0.375 CB 1.124 Z: 6 5.576 1.660 0.651 0.748 1.000 1.000 CB 0.729 5 residues pruned to eliminate duplicates Z: 10 11.493 1.772 0.297 0.891 1.000 0.889 CB 1.198 20 residues pruned to eliminate duplicates Z: 9 7.593 1.942 0.245 0.577 0.750 0.625 CB 1.374 Z: 8 7.998 2.184 0.083 0.594 1.000 0.571 CB 1.168 7 residues pruned to eliminate duplicates Z: 8 11.059 1.919 0.106 0.773 1.000 1.000 CB 1.547 7 residues pruned to eliminate duplicates Z: 7 9.786 2.118 -0.018 0.785 1.000 0.667 CB 1.495 7 residues pruned to eliminate duplicates Z: 10 5.570 1.934 0.092 0.334 0.778 0.444 CB 1.355 10 residues pruned to eliminate duplicates Z: 9 10.259 2.048 0.308 0.544 0.875 0.750 CB 1.481 9 residues pruned to eliminate duplicates Z: 9 8.787 2.126 0.131 0.570 0.875 0.625 CB 1.381 9 residues pruned to eliminate duplicates Z: 9 2.645 1.634 0.133 0.497 0.750 0.500 CB 0.675 9 residues pruned to eliminate duplicates Z: 8 9.370 1.896 0.673 0.718 0.857 0.714 CB 1.070 8 residues pruned to eliminate duplicates Z: 10 12.208 1.863 0.488 0.901 0.889 0.556 CB 1.179 13 residues pruned to eliminate duplicates Z: 9 10.554 1.864 0.848 0.759 0.875 0.750 CB 0.983 9 residues pruned to eliminate duplicates Z: 10 6.253 1.729 0.532 0.685 1.000 0.556 CB 0.664 10 residues pruned to eliminate duplicates Z: 8 7.700 1.825 0.534 0.821 1.000 0.857 CB 0.787 8 residues pruned to eliminate duplicates Z: 6 6.021 1.661 0.304 0.484 1.000 0.400 N 1.264 4 residues pruned to eliminate duplicates Z: 12 9.479 1.731 0.605 0.822 0.909 0.727 CB 0.855 11 residues pruned to eliminate duplicates Z: 14 11.768 1.722 0.559 0.786 0.923 0.462 CB 1.025 11 residues pruned to eliminate duplicates Z: 15 7.718 1.675 0.387 0.734 0.786 0.500 CB 0.916 15 residues pruned to eliminate duplicates Z: 7 4.008 1.713 0.265 0.267 0.833 0.167 CB 1.181 Z: 7 4.603 1.670 0.518 0.367 0.833 0.333 O 1.026 6 residues pruned to eliminate duplicates Z: 7 6.944 1.521 0.711 0.689 0.833 0.833 O 1.099 6 residues pruned to eliminate duplicates Z: 7 8.009 1.531 0.809 0.827 0.833 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 8 4.010 1.390 0.525 0.533 0.714 0.429 O 0.969 269 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 8 F: 6 G: 10 H: 7 I: 7 J: 8 K: 8 L: 13 M: 7 N: 7 O: 7 P: 8 Q: 15 R: 13 S: 12 T: 18 U: 15 V: 11 W: 18 X: 10 Y: 11 Z: 16 Z: 8 CC for partial structure against native data = 15.70 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.423, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.606 for dens.mod. cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.644 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.652 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2502 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.125 2.010 0.218 0.747 1.000 0.667 O 1.621 B: 7 5.302 1.822 0.171 0.829 0.833 0.833 O 0.916 C: 6 10.729 1.881 0.248 0.843 1.000 1.000 O 1.521 7 residues pruned to eliminate duplicates D: 10 7.337 1.656 0.426 0.618 0.778 0.444 O 1.191 E: 14 4.607 1.681 0.360 0.286 0.615 0.308 CB 1.155 7 0.184 1.360 0.020 0.628 1.000 0.667 CB 0.048 ? F: 11 10.728 1.889 0.260 0.699 0.800 0.400 O 1.486 6 residues pruned to eliminate duplicates G: 9 6.286 1.876 0.376 0.386 0.750 0.625 N 1.296 H: 6 6.677 1.777 0.122 0.833 1.000 1.000 N 1.124 6 residues pruned to eliminate duplicates I: 8 6.578 1.667 0.190 0.715 0.857 0.857 CB 1.204 J: 6 3.715 1.852 -0.013 0.287 0.800 0.600 N 1.443 K: 11 3.620 1.681 0.412 0.393 0.500 0.500 CB 1.080 L: 15 10.104 1.960 0.181 0.384 0.857 0.214 CB 1.540 M: 6 2.660 1.556 0.276 0.302 0.800 0.400 CB 0.934 N: 9 7.001 1.681 0.594 0.632 0.750 0.625 CB 1.088 O: 7 6.046 1.766 0.157 0.838 1.000 1.000 CB 0.903 P: 7 7.523 1.884 -0.097 0.776 1.000 0.667 O 1.414 Q: 6 3.878 1.719 0.041 0.802 0.800 0.600 CB 0.931 R: 6 5.161 1.753 0.002 0.832 1.000 0.600 CB 0.987 S: 7 3.696 1.676 0.898 0.343 0.500 0.333 CB 1.125 T: 6 4.138 1.667 0.710 0.706 0.800 0.800 CB 0.673 U: 10 3.865 1.517 0.468 0.311 0.667 0.333 CB 1.070 V: 7 13.300 1.664 0.806 0.864 1.000 0.667 N 1.325 W: 9 11.912 1.720 0.439 0.885 1.000 1.000 CB 1.229 X: 8 11.435 1.829 0.331 0.800 1.000 0.714 N 1.366 Y: 8 8.377 1.585 0.723 0.760 0.714 0.571 CB 1.288 8 residues pruned to eliminate duplicates Z: 10 5.667 1.700 0.433 0.519 0.778 0.556 CB 0.979 Z: 8 10.000 1.615 0.702 0.829 1.000 0.571 N 1.035 Z: 7 7.423 1.702 0.523 0.652 0.833 0.833 CB 1.219 Z: 7 4.703 1.883 0.330 0.320 0.667 0.167 N 1.403 Z: 6 4.225 1.648 0.420 0.400 0.800 0.400 N 1.121 Z: 8 3.247 1.572 -0.082 0.295 0.857 0.286 O 1.249 Z: 8 4.567 1.914 0.045 0.291 0.714 0.429 CB 1.528 Z: 9 3.047 1.706 0.093 0.187 0.750 0.625 CB 1.122 Z: 6 10.442 1.617 1.066 0.815 1.000 0.600 CB 1.063 Z: 8 8.033 1.689 0.522 0.681 0.857 0.571 CB 1.167 7 residues pruned to eliminate duplicates Z: 9 4.793 1.673 0.031 0.327 1.000 0.250 CB 1.189 Z: 9 6.119 1.827 0.512 0.360 0.750 0.250 CB 1.214 Z: 10 14.772 1.875 0.793 0.815 0.889 0.667 CB 1.253 9 residues pruned to eliminate duplicates Z: 9 10.115 1.671 0.272 0.821 1.000 0.625 N 1.273 Z: 8 2.709 1.647 0.592 0.201 0.429 0.143 N 1.299 Z: 7 3.153 1.455 0.470 0.685 0.833 0.667 CB 0.609 Z: 6 3.534 1.643 0.783 0.297 0.600 0.600 CB 1.128 6 1.752 1.591 0.015 0.307 0.800 0.600 CB 0.752 ? Z: 7 6.504 1.888 0.051 0.758 0.833 0.833 CB 1.277 Z: 9 3.848 1.558 0.704 0.352 0.500 0.375 N 1.203 Z: 6 7.407 1.761 0.144 0.881 1.000 1.000 O 1.191 Z: 7 2.024 1.418 0.149 0.748 0.833 0.833 CB 0.488 7 residues pruned to eliminate duplicates Z: 7 4.163 1.683 0.318 0.305 0.833 0.500 CB 1.142 Z: 9 5.118 1.756 0.145 0.510 0.750 0.625 CB 1.188 Z: 9 5.161 1.590 0.727 0.403 0.750 0.250 CB 0.981 Z: 8 3.376 1.428 0.300 0.742 0.714 0.571 CB 0.774 Z: 6 4.673 1.595 0.466 0.447 0.800 0.600 CB 1.180 Z: 8 4.944 1.349 0.677 0.292 0.857 0.429 O 1.217 4 residues pruned to eliminate duplicates Z: 8 5.326 1.569 0.229 0.445 0.857 0.429 O 1.289 8 residues pruned to eliminate duplicates Z: 8 7.349 1.742 0.220 0.552 0.857 0.571 CB 1.449 7 residues pruned to eliminate duplicates Z: 7 2.466 1.339 0.354 0.334 0.667 0.333 N 0.999 6 1.325 1.462 0.041 0.428 0.800 0.600 CB 0.525 ? Z: 7 3.862 1.501 0.629 0.323 0.833 0.500 CB 0.940 Z: 7 8.638 1.659 0.799 0.429 0.833 0.500 CB 1.526 Z: 7 7.599 1.809 0.022 0.818 1.000 0.833 O 1.273 Z: 7 8.188 1.908 0.524 0.359 0.833 0.833 CB 1.607 6 1.309 1.200 0.493 0.274 0.800 0.600 N 0.527 ? Z: 11 11.254 1.741 0.362 0.794 0.900 0.500 CB 1.289 11 residues pruned to eliminate duplicates Z: 6 3.662 1.590 0.555 0.358 0.600 0.400 O 1.286 Z: 7 8.738 1.907 0.073 0.634 1.000 0.833 CB 1.538 Z: 8 2.973 1.400 0.554 0.327 0.714 0.571 CB 0.875 6 1.712 1.552 0.120 0.323 0.600 0.400 CB 0.892 ? Z: 9 5.550 1.731 0.311 0.335 0.750 0.500 N 1.380 Z: 11 4.122 1.685 0.375 0.518 0.800 0.700 CB 0.691 Z: 10 12.023 1.861 0.413 0.525 1.000 0.333 CB 1.486 Z: 7 7.509 1.751 0.573 0.767 0.833 0.667 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 4.787 1.291 0.692 0.842 1.000 0.600 O 0.731 Z: 8 2.158 1.397 0.818 0.287 0.571 0.286 CB 0.715 Z: 9 6.682 1.476 0.249 0.732 1.000 0.875 N 1.040 10 residues pruned to eliminate duplicates Z: 7 2.765 1.451 -0.013 0.264 0.833 0.500 N 1.238 Z: 6 7.120 1.844 0.455 0.746 0.800 0.800 CB 1.190 Z: 6 6.275 1.752 0.574 0.429 0.800 0.600 CB 1.370 Z: 8 3.602 1.625 0.426 0.237 0.571 0.429 O 1.395 Z: 6 7.308 1.708 0.443 0.662 0.800 0.600 C 1.427 6 residues pruned to eliminate duplicates Z: 6 6.660 1.916 -0.014 0.808 1.000 0.600 CB 1.205 6 residues pruned to eliminate duplicates Z: 6 5.937 1.678 0.889 0.292 0.800 0.600 CB 1.322 Z: 10 6.851 1.678 0.698 0.333 0.778 0.444 N 1.237 Z: 9 6.969 1.816 0.215 0.604 1.000 0.750 CB 1.012 21 residues pruned to eliminate duplicates Z: 8 6.843 2.104 0.009 0.472 1.000 0.571 CB 1.253 Z: 6 6.190 1.771 0.374 0.581 1.000 1.000 CB 1.053 Z: 7 6.206 1.617 0.405 0.776 0.833 0.333 N 1.049 Z: 8 3.165 1.593 0.123 0.481 0.571 0.429 CB 1.193 Z: 10 8.019 1.548 0.817 0.665 0.778 0.556 N 1.049 Z: 11 17.517 1.938 0.705 0.818 1.000 0.800 CB 1.272 10 residues pruned to eliminate duplicates Z: 11 4.092 1.438 0.311 0.392 0.800 0.400 CB 0.962 Z: 7 8.738 1.914 0.448 0.438 0.833 0.500 O 1.646 7 residues pruned to eliminate duplicates Z: 12 16.264 1.948 0.429 0.733 1.000 0.636 CB 1.429 12 residues pruned to eliminate duplicates Z: 8 6.555 1.624 0.406 0.464 0.857 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 8 2.947 1.700 -0.114 0.353 1.000 0.571 CB 0.868 Z: 7 2.829 1.622 0.561 0.548 0.500 0.500 CB 0.871 Z: 8 5.651 1.290 0.556 0.532 1.000 0.429 CB 1.031 Z: 7 4.636 1.661 0.491 0.373 0.667 0.500 N 1.313 Z: 13 3.936 1.625 0.411 0.227 0.833 0.333 CB 0.818 Z: 6 12.228 1.851 0.366 0.852 1.000 0.600 CB 1.600 Z: 6 3.316 1.581 0.600 0.483 0.600 0.600 CB 0.994 Z: 6 6.078 1.704 0.795 0.769 0.800 0.600 CB 0.875 Z: 8 9.351 1.777 0.155 0.792 1.000 0.714 N 1.333 8 residues pruned to eliminate duplicates Z: 7 3.125 1.374 0.391 0.427 0.833 0.500 CB 0.865 Z: 6 4.095 1.572 0.378 0.759 0.600 0.400 N 1.120 Z: 6 6.027 1.463 0.637 0.853 1.000 1.000 CB 0.832 Z: 7 3.211 1.450 0.695 0.268 0.667 0.500 CB 1.042 Z: 14 4.926 1.452 0.439 0.223 0.769 0.308 CB 1.175 Z: 9 8.267 1.764 0.092 0.755 0.875 0.375 CB 1.382 Z: 7 8.427 1.774 0.880 0.711 0.833 0.667 N 1.022 Z: 6 2.119 1.469 0.347 0.299 0.800 0.600 CB 0.749 Z: 7 6.139 1.544 0.499 0.671 1.000 0.500 CB 0.925 5 residues pruned to eliminate duplicates Z: 12 8.965 1.531 0.485 0.829 0.909 0.364 CB 0.984 Z: 7 4.902 1.615 0.399 0.461 0.667 0.667 N 1.382 Z: 18 7.347 1.720 0.378 0.333 0.706 0.353 N 1.279 7 1.196 1.515 0.383 0.137 0.500 0.167 CB 0.731 ? Z: 11 5.361 1.520 0.455 0.347 0.700 0.300 CB 1.292 Z: 10 6.827 1.424 0.699 0.546 0.889 0.333 CB 1.012 6 1.530 1.131 0.707 0.270 0.600 0.400 CB 0.767 ? Z: 6 3.714 1.470 0.242 0.483 0.800 0.400 CB 1.157 Z: 6 3.752 1.467 0.421 0.776 0.800 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 6 5.766 1.572 0.744 0.388 0.800 0.600 N 1.324 Z: 6 4.113 1.839 0.302 0.676 0.800 0.600 CB 0.816 Z: 8 4.016 1.552 0.226 0.348 0.714 0.286 CB 1.318 Z: 8 4.709 1.589 0.776 0.206 0.714 0.571 CB 1.251 7 residues pruned to eliminate duplicates Z: 10 10.416 1.716 0.409 0.716 1.000 0.667 N 1.181 9 residues pruned to eliminate duplicates Z: 6 2.639 1.577 1.316 0.194 0.600 0.600 CB 0.776 Z: 8 5.640 1.721 0.298 0.558 0.714 0.571 O 1.263 7 residues pruned to eliminate duplicates Z: 7 2.454 1.519 0.299 0.163 0.833 0.500 CB 0.919 Z: 12 10.532 1.877 0.453 0.377 0.909 0.455 N 1.461 Z: 7 2.896 1.363 0.362 0.392 0.833 0.500 N 0.857 Z: 23 9.873 1.804 0.305 0.408 0.773 0.364 CB 1.274 15 residues pruned to eliminate duplicates Z: 6 2.223 1.122 0.262 0.745 0.800 0.800 O 0.705 Z: 7 3.074 1.396 0.285 0.655 0.833 0.833 CB 0.727 Z: 7 10.034 1.952 0.448 0.627 1.000 0.333 O 1.286 7 residues pruned to eliminate duplicates Z: 7 5.520 1.640 0.152 0.674 0.833 0.333 O 1.220 7 residues pruned to eliminate duplicates Z: 8 3.469 1.567 0.786 0.308 0.571 0.286 O 1.015 7 residues pruned to eliminate duplicates Z: 6 2.527 1.492 0.568 0.286 0.600 0.400 CB 1.024 Z: 6 3.632 1.484 0.355 0.284 0.800 0.600 O 1.287 Z: 9 10.658 1.878 0.335 0.572 1.000 0.750 CB 1.402 Z: 10 10.333 1.877 0.239 0.761 0.889 0.889 N 1.321 10 residues pruned to eliminate duplicates Z: 6 2.276 1.210 0.140 0.519 0.800 0.400 N 0.905 Z: 6 4.182 1.538 0.586 0.406 0.800 0.600 O 1.058 Z: 11 5.238 1.449 0.450 0.624 0.900 0.700 N 0.779 Z: 9 4.577 1.595 0.382 0.289 0.750 0.375 O 1.240 Z: 8 4.774 1.666 0.063 0.423 0.857 0.286 CB 1.289 Z: 9 5.495 1.704 0.375 0.225 1.000 0.500 O 1.144 9 residues pruned to eliminate duplicates Z: 16 5.854 1.458 0.573 0.301 0.800 0.533 CB 1.028 8 residues pruned to eliminate duplicates Z: 6 3.911 1.306 0.430 0.602 0.800 0.600 N 1.063 Z: 20 8.940 1.795 0.180 0.344 0.842 0.421 CB 1.362 18 residues pruned to eliminate duplicates Z: 10 4.316 1.750 0.036 0.407 0.778 0.556 CB 1.125 Z: 7 4.839 1.647 0.417 0.535 0.833 0.667 O 0.982 Z: 9 3.152 1.452 0.346 0.345 0.625 0.375 N 1.079 Z: 7 3.625 1.431 -0.015 0.455 1.000 0.833 CB 1.099 6 1.634 1.149 1.149 0.469 1.000 0.600 CB 0.305 ? Z: 9 3.404 1.567 0.409 0.249 0.625 0.250 O 1.165 Z: 6 3.431 1.511 -0.070 0.643 1.000 0.800 N 0.956 Z: 6 2.280 1.282 0.403 0.295 0.600 0.400 O 1.188 Z: 16 4.541 1.720 0.235 0.300 0.667 0.400 CB 1.035 16 residues pruned to eliminate duplicates Z: 10 7.922 1.926 0.175 0.454 0.889 0.667 CB 1.377 10 residues pruned to eliminate duplicates Z: 8 2.333 1.268 0.419 0.323 0.714 0.286 CB 0.833 Z: 9 7.337 1.683 0.077 0.811 1.000 0.625 CB 1.093 8 residues pruned to eliminate duplicates Z: 8 2.450 1.762 -0.158 0.416 0.571 0.571 CB 1.193 Z: 26 8.276 1.611 0.251 0.313 0.800 0.440 CB 1.263 9 residues pruned to eliminate duplicates 9 1.946 1.181 0.399 0.337 0.625 0.375 CB 0.795 ? 7 1.987 1.323 0.357 0.254 0.667 0.500 CB 0.898 ? Z: 12 2.972 1.578 0.003 0.388 0.909 0.636 CB 0.701 Z: 6 5.026 1.545 0.486 0.549 1.000 0.400 N 0.933 Z: 9 5.328 1.643 0.389 0.368 0.750 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 2.381 1.091 0.940 0.665 0.600 0.400 N 0.720 Z: 11 7.647 1.777 0.364 0.365 0.800 0.400 CB 1.442 8 residues pruned to eliminate duplicates Z: 9 6.080 1.935 0.720 0.311 0.500 0.125 O 1.592 Using tripeptides from previous cycle as seeds Z: 7 5.323 1.597 0.336 0.685 0.667 0.500 CB 1.290 Z: 6 4.039 1.617 0.484 0.259 0.800 0.200 CB 1.239 Z: 7 6.719 1.625 0.800 0.310 1.000 0.500 CB 1.158 Z: 8 10.538 1.690 0.960 0.760 0.857 0.714 CB 1.113 6 residues pruned to eliminate duplicates Z: 7 7.155 1.743 0.529 0.672 0.667 0.667 N 1.403 6 residues pruned to eliminate duplicates Z: 8 11.375 1.660 0.633 0.655 1.000 0.714 CB 1.373 9 residues pruned to eliminate duplicates Z: 7 12.354 1.805 0.438 0.703 1.000 0.667 O 1.616 6 residues pruned to eliminate duplicates Z: 8 10.117 1.872 0.415 0.621 0.857 0.857 CB 1.503 8 residues pruned to eliminate duplicates Z: 18 8.649 1.822 0.303 0.334 0.882 0.471 CB 1.200 11 residues pruned to eliminate duplicates Z: 9 11.343 1.695 0.358 0.875 1.000 0.750 N 1.267 9 residues pruned to eliminate duplicates Z: 9 9.911 1.675 0.400 0.799 0.875 0.750 N 1.315 10 residues pruned to eliminate duplicates Z: 10 13.264 1.651 0.600 0.790 1.000 0.778 O 1.297 8 residues pruned to eliminate duplicates Z: 7 13.013 1.823 0.452 0.781 1.000 0.667 N 1.567 7 residues pruned to eliminate duplicates Z: 9 11.061 1.746 0.334 0.668 1.000 0.375 O 1.438 9 residues pruned to eliminate duplicates Z: 9 8.570 1.865 0.170 0.590 0.875 0.375 N 1.456 8 residues pruned to eliminate duplicates Z: 10 11.770 1.698 0.412 0.775 1.000 0.556 N 1.283 11 residues pruned to eliminate duplicates Z: 9 9.541 1.647 0.226 0.837 1.000 1.000 N 1.249 9 residues pruned to eliminate duplicates Z: 10 3.895 1.727 0.490 0.147 0.556 0.111 N 1.404 10 residues pruned to eliminate duplicates Z: 6 3.473 1.720 0.397 0.229 0.600 0.200 O 1.480 6 residues pruned to eliminate duplicates Z: 8 3.918 1.602 0.446 0.414 0.571 0.286 CB 1.225 8 residues pruned to eliminate duplicates Z: 6 5.153 1.498 0.288 0.603 0.800 0.600 O 1.353 6 residues pruned to eliminate duplicates Z: 7 5.831 1.534 0.596 0.609 0.667 0.667 CB 1.315 7 residues pruned to eliminate duplicates Z: 7 3.729 1.846 0.099 0.432 0.667 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 3.935 2.123 0.288 0.338 0.600 0.600 CB 1.280 6 residues pruned to eliminate duplicates Z: 11 5.138 1.675 0.423 0.250 0.800 0.500 N 1.137 10 residues pruned to eliminate duplicates Z: 10 6.559 1.657 0.428 0.755 0.889 0.667 CB 0.828 Z: 9 6.464 1.515 0.724 0.673 1.000 0.625 CB 0.746 9 residues pruned to eliminate duplicates Z: 10 7.594 1.560 0.529 0.600 0.889 0.556 N 1.085 11 residues pruned to eliminate duplicates Z: 9 6.308 1.771 0.594 0.340 0.625 0.250 N 1.505 9 residues pruned to eliminate duplicates Z: 9 3.271 1.716 0.480 0.277 0.500 0.125 CB 1.173 9 residues pruned to eliminate duplicates Z: 11 9.537 1.625 0.598 0.668 1.000 0.700 CB 0.994 15 residues pruned to eliminate duplicates Z: 8 10.478 1.905 0.275 0.739 1.000 0.571 O 1.317 Z: 9 10.791 1.852 0.251 0.773 0.875 0.500 N 1.478 16 residues pruned to eliminate duplicates Z: 8 14.759 1.850 0.477 0.860 1.000 0.857 CB 1.501 6 residues pruned to eliminate duplicates Z: 9 12.226 1.822 0.475 0.849 1.000 0.750 N 1.192 18 residues pruned to eliminate duplicates Z: 6 11.973 1.897 0.711 0.844 1.000 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 6 8.712 1.966 0.386 0.794 1.000 1.000 N 1.105 6 residues pruned to eliminate duplicates Z: 6 4.250 1.418 0.285 0.418 1.000 0.600 N 1.137 5 residues pruned to eliminate duplicates Z: 8 7.310 1.827 0.560 0.443 0.857 0.571 N 1.201 8 residues pruned to eliminate duplicates Z: 7 5.040 1.924 0.394 0.119 0.833 0.333 CB 1.487 7 residues pruned to eliminate duplicates Z: 8 8.188 1.973 0.262 0.390 1.000 0.571 CB 1.396 8 residues pruned to eliminate duplicates Z: 13 8.686 1.654 0.545 0.378 0.917 0.417 N 1.219 13 residues pruned to eliminate duplicates Z: 12 6.397 1.748 0.369 0.303 0.818 0.364 N 1.226 12 residues pruned to eliminate duplicates Z: 14 8.997 1.788 0.811 0.283 0.769 0.615 N 1.279 14 residues pruned to eliminate duplicates Z: 13 9.602 1.846 0.578 0.337 0.833 0.500 CB 1.364 13 residues pruned to eliminate duplicates Z: 14 10.198 1.862 0.586 0.308 0.846 0.615 N 1.402 14 residues pruned to eliminate duplicates Z: 12 10.533 1.871 0.511 0.387 1.000 0.636 N 1.267 12 residues pruned to eliminate duplicates Z: 9 5.217 1.520 0.452 0.521 0.750 0.625 N 1.091 Z: 7 7.737 1.648 0.174 0.744 1.000 0.833 N 1.311 9 residues pruned to eliminate duplicates Z: 7 11.380 1.668 0.559 0.851 1.000 0.833 N 1.322 7 residues pruned to eliminate duplicates Z: 6 10.506 1.761 0.795 0.805 0.800 0.400 CB 1.424 6 residues pruned to eliminate duplicates Z: 7 11.178 1.690 0.473 0.835 1.000 0.667 CB 1.373 7 residues pruned to eliminate duplicates Z: 7 4.917 1.724 0.271 0.541 0.667 0.000 N 1.320 6 residues pruned to eliminate duplicates Z: 8 9.284 1.695 0.202 0.805 1.000 0.571 CB 1.320 9 residues pruned to eliminate duplicates Z: 8 9.617 1.606 0.462 0.763 1.000 0.571 N 1.226 8 residues pruned to eliminate duplicates Z: 9 5.892 1.547 0.313 0.639 0.875 0.625 CB 1.029 9 residues pruned to eliminate duplicates Z: 12 6.541 1.510 0.577 0.446 0.818 0.455 CB 1.070 9 residues pruned to eliminate duplicates Z: 7 6.842 1.558 0.708 0.672 0.833 0.333 N 1.075 Z: 8 10.318 1.621 0.832 0.519 1.000 0.857 O 1.289 7 residues pruned to eliminate duplicates Z: 8 9.472 1.694 0.724 0.502 0.857 0.857 O 1.427 8 residues pruned to eliminate duplicates Z: 6 3.541 1.515 0.391 0.433 0.800 0.200 CB 1.006 Z: 15 19.134 1.791 0.621 0.845 1.000 0.643 CB 1.310 10 residues pruned to eliminate duplicates Z: 13 14.225 1.711 0.383 0.823 0.917 0.750 N 1.432 13 residues pruned to eliminate duplicates Z: 15 20.678 1.834 0.455 0.857 1.000 0.714 CB 1.527 15 residues pruned to eliminate duplicates Z: 16 18.066 1.730 0.599 0.841 0.867 0.667 N 1.451 16 residues pruned to eliminate duplicates Z: 13 8.259 1.707 0.846 0.257 0.833 0.167 CB 1.200 13 residues pruned to eliminate duplicates Z: 14 13.602 1.759 0.556 0.571 0.923 0.462 N 1.395 14 residues pruned to eliminate duplicates Z: 11 11.217 1.785 0.827 0.498 0.800 0.400 CB 1.362 11 residues pruned to eliminate duplicates Z: 8 5.029 1.746 0.428 0.412 0.857 0.714 N 0.976 8 residues pruned to eliminate duplicates Z: 12 9.214 1.682 0.490 0.492 0.909 0.545 N 1.228 12 residues pruned to eliminate duplicates Z: 8 5.543 1.756 0.618 0.448 0.714 0.571 CB 1.089 8 residues pruned to eliminate duplicates Z: 11 4.759 1.611 0.457 0.405 0.600 0.300 CB 1.180 10 residues pruned to eliminate duplicates Z: 9 16.678 1.995 0.597 0.829 1.000 0.875 O 1.393 9 residues pruned to eliminate duplicates Z: 22 6.948 1.611 0.538 0.280 0.810 0.381 CB 0.969 22 residues pruned to eliminate duplicates Z: 14 4.599 1.724 0.241 0.331 0.692 0.462 CB 1.036 14 residues pruned to eliminate duplicates Z: 12 9.299 1.859 0.547 0.462 0.727 0.273 CB 1.394 6 residues pruned to eliminate duplicates Z: 9 6.562 1.875 0.765 0.737 0.750 0.500 CB 0.756 9 residues pruned to eliminate duplicates Z: 8 3.758 1.912 0.322 0.471 0.857 0.429 CB 0.675 8 residues pruned to eliminate duplicates Z: 8 12.569 2.018 0.821 0.626 1.000 0.429 CB 1.148 7 residues pruned to eliminate duplicates Z: 6 6.259 1.900 0.775 0.568 1.000 0.400 CB 0.777 Z: 6 7.310 1.977 0.395 0.480 0.800 0.400 N 1.513 6 residues pruned to eliminate duplicates Z: 6 6.071 1.793 0.423 0.325 1.000 0.600 N 1.290 Z: 6 6.224 1.670 0.282 0.808 0.800 0.800 O 1.243 5 residues pruned to eliminate duplicates Z: 11 18.881 2.052 0.473 0.696 1.000 0.500 CB 1.652 11 residues pruned to eliminate duplicates Z: 12 14.214 2.067 0.378 0.576 0.818 0.545 CB 1.710 12 residues pruned to eliminate duplicates Z: 10 17.422 2.115 0.609 0.602 0.889 0.444 CB 1.742 10 residues pruned to eliminate duplicates Z: 15 11.638 1.895 0.214 0.552 0.929 0.357 CB 1.384 16 residues pruned to eliminate duplicates Z: 9 11.672 1.708 0.329 0.749 1.000 0.625 CB 1.455 9 residues pruned to eliminate duplicates Z: 8 6.076 2.026 0.319 0.457 0.571 0.429 N 1.572 8 residues pruned to eliminate duplicates Z: 8 8.585 2.089 0.215 0.562 0.714 0.143 N 1.685 8 residues pruned to eliminate duplicates Z: 9 11.021 1.967 0.708 0.470 0.750 0.250 CB 1.594 9 residues pruned to eliminate duplicates Z: 7 5.644 1.898 0.233 0.523 0.667 0.667 CB 1.443 7 residues pruned to eliminate duplicates Z: 11 8.739 1.857 0.062 0.658 1.000 0.800 CB 1.210 11 residues pruned to eliminate duplicates Z: 14 8.527 1.969 0.037 0.555 0.846 0.462 CB 1.297 14 residues pruned to eliminate duplicates Z: 14 10.677 1.987 0.220 0.570 0.923 0.462 CB 1.237 13 residues pruned to eliminate duplicates Z: 7 11.030 1.991 0.192 0.880 1.000 0.833 CB 1.375 Z: 6 7.124 1.995 -0.002 0.857 1.000 1.000 N 1.179 6 residues pruned to eliminate duplicates Z: 13 10.559 1.982 0.366 0.688 0.917 0.583 CB 1.034 44 residues pruned to eliminate duplicates Z: 11 8.309 1.724 0.600 0.716 0.800 0.500 CB 0.980 10 residues pruned to eliminate duplicates Z: 10 11.226 1.897 0.382 0.782 0.889 0.667 CB 1.252 11 residues pruned to eliminate duplicates Z: 12 12.550 1.804 0.379 0.795 0.909 0.455 N 1.292 11 residues pruned to eliminate duplicates Z: 11 7.811 1.905 0.215 0.515 0.800 0.500 N 1.314 11 residues pruned to eliminate duplicates Z: 17 9.644 1.926 0.427 0.370 0.812 0.500 CB 1.241 18 residues pruned to eliminate duplicates Z: 7 2.685 1.482 0.045 0.523 0.667 0.500 O 1.039 3 residues pruned to eliminate duplicates Z: 8 6.585 1.734 0.407 0.663 0.714 0.571 O 1.227 8 residues pruned to eliminate duplicates Z: 10 3.798 1.880 -0.176 0.342 0.778 0.667 CB 1.248 9 residues pruned to eliminate duplicates Z: 11 10.799 1.778 0.401 0.843 0.900 0.600 CB 1.134 17 residues pruned to eliminate duplicates Z: 10 13.288 1.908 0.327 0.818 1.000 0.556 CB 1.327 11 residues pruned to eliminate duplicates Z: 9 9.803 1.931 0.257 0.807 0.875 0.500 CB 1.249 9 residues pruned to eliminate duplicates Z: 8 5.176 1.887 0.488 0.507 0.571 0.429 CB 1.211 8 residues pruned to eliminate duplicates Z: 6 11.148 2.062 0.702 0.682 0.800 0.200 CB 1.503 6 residues pruned to eliminate duplicates Z: 10 8.361 1.937 0.100 0.476 0.889 0.444 CB 1.509 10 residues pruned to eliminate duplicates Z: 14 8.958 1.888 0.138 0.520 0.846 0.462 CB 1.340 14 residues pruned to eliminate duplicates Z: 8 2.625 1.788 -0.058 0.213 1.000 0.286 CB 0.827 Z: 11 9.585 1.919 0.238 0.686 0.900 0.600 CB 1.195 8 residues pruned to eliminate duplicates Z: 11 8.543 1.700 0.337 0.713 0.900 0.700 CB 1.090 11 residues pruned to eliminate duplicates Z: 8 7.160 1.848 0.291 0.696 0.857 0.857 CB 1.106 8 residues pruned to eliminate duplicates Z: 8 6.048 1.887 0.292 0.719 0.857 0.714 CB 0.898 8 residues pruned to eliminate duplicates Z: 7 8.021 1.927 0.307 0.559 0.833 0.667 O 1.473 7 residues pruned to eliminate duplicates Z: 12 9.132 1.861 0.258 0.709 0.909 0.727 CB 1.070 12 residues pruned to eliminate duplicates Z: 11 11.423 1.940 0.364 0.723 0.900 0.900 CB 1.240 11 residues pruned to eliminate duplicates Z: 6 3.230 1.309 0.333 0.297 1.000 0.400 O 1.038 6 residues pruned to eliminate duplicates Z: 17 4.504 1.758 -0.079 0.247 0.875 0.188 CB 1.064 17 residues pruned to eliminate duplicates Z: 19 8.270 1.862 0.146 0.315 0.833 0.278 CB 1.345 19 residues pruned to eliminate duplicates Z: 18 8.588 1.852 0.140 0.261 0.941 0.235 CB 1.378 18 residues pruned to eliminate duplicates Z: 16 10.217 1.896 0.339 0.430 0.867 0.600 CB 1.289 16 residues pruned to eliminate duplicates Z: 17 9.796 1.909 0.228 0.396 0.875 0.500 CB 1.333 17 residues pruned to eliminate duplicates Z: 12 8.650 1.974 0.030 0.442 1.000 0.545 CB 1.362 12 residues pruned to eliminate duplicates Z: 9 9.298 2.018 0.249 0.452 0.875 0.500 N 1.566 9 residues pruned to eliminate duplicates Z: 20 9.171 1.806 0.166 0.437 0.789 0.474 CB 1.350 19 residues pruned to eliminate duplicates Z: 7 10.944 1.963 0.182 0.754 1.000 0.500 CB 1.536 7 residues pruned to eliminate duplicates Z: 9 12.457 2.146 0.307 0.667 0.875 0.625 CB 1.539 9 residues pruned to eliminate duplicates Z: 11 8.926 1.924 0.453 0.453 0.700 0.300 N 1.515 8 residues pruned to eliminate duplicates Z: 9 10.272 1.884 0.148 0.785 0.875 0.750 CB 1.493 8 residues pruned to eliminate duplicates Z: 10 8.464 1.834 0.092 0.809 0.889 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 22 12.162 1.672 0.471 0.474 0.857 0.429 CB 1.293 37 residues pruned to eliminate duplicates Z: 10 12.375 1.831 0.434 0.893 1.000 0.889 CB 1.127 10 residues pruned to eliminate duplicates Z: 7 6.706 2.230 0.127 0.527 0.667 0.667 CB 1.591 7 residues pruned to eliminate duplicates Z: 10 9.377 1.889 0.495 0.634 0.889 0.556 CB 1.098 7 residues pruned to eliminate duplicates Z: 8 8.669 2.175 -0.099 0.593 1.000 0.286 CB 1.529 8 residues pruned to eliminate duplicates Z: 10 9.053 1.944 0.174 0.598 0.889 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 11 9.273 1.927 0.188 0.436 0.900 0.400 N 1.521 10 residues pruned to eliminate duplicates Z: 7 13.388 2.100 0.255 0.780 1.000 0.667 CB 1.620 8 residues pruned to eliminate duplicates Z: 9 12.629 1.812 0.426 0.837 1.000 1.000 CB 1.292 7 residues pruned to eliminate duplicates Z: 6 9.543 2.148 0.145 0.762 1.000 1.000 CB 1.375 6 residues pruned to eliminate duplicates Z: 12 8.751 1.835 0.232 0.654 0.818 0.727 CB 1.235 12 residues pruned to eliminate duplicates Z: 9 9.736 1.881 0.476 0.719 0.875 0.750 CB 1.163 7 residues pruned to eliminate duplicates Z: 16 14.028 1.827 0.350 0.848 0.933 0.533 CB 1.168 9 residues pruned to eliminate duplicates Z: 16 10.321 1.792 0.383 0.764 0.867 0.467 CB 0.981 16 residues pruned to eliminate duplicates Z: 8 7.043 1.812 0.520 0.611 1.000 0.714 CB 0.870 8 residues pruned to eliminate duplicates Z: 8 7.955 1.781 0.561 0.747 1.000 0.571 CB 0.867 8 residues pruned to eliminate duplicates Z: 8 7.199 1.834 0.396 0.724 1.000 1.000 CB 0.868 8 residues pruned to eliminate duplicates Z: 13 11.260 1.853 0.493 0.611 0.917 0.583 CB 1.154 13 residues pruned to eliminate duplicates Z: 8 11.031 1.814 0.604 0.640 1.000 0.286 CB 1.258 8 residues pruned to eliminate duplicates Z: 11 11.858 1.819 0.441 0.751 1.000 0.700 CB 1.144 17 residues pruned to eliminate duplicates Z: 15 9.460 1.873 0.246 0.745 0.929 0.643 CB 0.937 15 residues pruned to eliminate duplicates Z: 9 4.162 1.761 0.092 0.497 0.750 0.375 CB 1.023 9 residues pruned to eliminate duplicates Z: 11 6.583 1.690 0.698 0.707 0.800 0.700 CB 0.752 11 residues pruned to eliminate duplicates Z: 9 7.514 1.805 0.299 0.693 0.875 0.625 CB 1.086 9 residues pruned to eliminate duplicates Z: 7 9.906 1.897 0.502 0.783 1.000 0.500 CB 1.106 7 residues pruned to eliminate duplicates Z: 9 8.921 1.610 0.620 0.523 0.875 0.250 O 1.351 9 residues pruned to eliminate duplicates Z: 8 11.565 1.625 0.762 0.842 1.000 0.714 CB 1.138 7 residues pruned to eliminate duplicates Z: 7 14.515 1.738 0.729 0.860 1.000 0.500 CB 1.450 8 residues pruned to eliminate duplicates 6 1.901 1.664 0.317 0.519 0.800 0.400 CB 0.476 ? 279 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 7 D: 6 E: 7 F: 9 G: 7 H: 10 I: 11 J: 13 K: 7 L: 11 M: 8 N: 16 O: 8 P: 12 Q: 19 R: 15 S: 11 T: 20 U: 13 V: 16 W: 7 X: 28 CC for partial structure against native data = 17.77 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.428, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.603 for dens.mod. cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.644 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.653 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.561, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2477 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 606 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.394 1.804 0.367 0.538 1.000 0.500 CB 1.180 B: 10 4.425 1.700 0.087 0.238 0.778 0.333 CB 1.390 C: 6 8.203 1.499 0.723 0.851 1.000 0.800 CB 1.051 D: 6 3.792 1.612 0.747 0.299 0.600 0.400 N 1.256 E: 7 6.152 1.819 0.139 0.804 0.833 0.833 CB 1.116 F: 6 3.365 1.703 0.166 0.232 0.800 0.600 CB 1.294 G: 6 4.756 1.993 0.223 0.685 0.600 0.400 CB 1.227 H: 7 6.797 1.628 0.760 0.825 0.833 0.500 CB 0.877 I: 6 6.728 2.041 -0.080 0.689 1.000 0.400 CB 1.349 J: 9 11.499 1.754 0.778 0.620 0.750 0.500 O 1.551 K: 6 5.482 1.771 0.519 0.664 1.000 0.400 O 0.783 L: 9 7.569 1.918 0.385 0.418 0.750 0.625 N 1.464 M: 7 4.863 1.804 0.432 0.449 0.833 0.667 CB 0.973 N: 8 7.517 1.561 0.160 0.756 1.000 0.571 O 1.250 7 residues pruned to eliminate duplicates O: 7 5.566 1.841 0.262 0.491 0.833 0.333 CB 1.185 P: 6 3.986 1.574 0.460 0.567 0.600 0.600 O 1.212 6 residues pruned to eliminate duplicates Q: 9 5.871 1.872 0.361 0.447 0.750 0.250 CB 1.146 R: 17 12.948 1.702 0.785 0.798 0.938 0.438 CB 0.876 S: 11 4.250 1.765 0.459 0.256 0.700 0.400 CB 0.986 T: 7 3.499 1.416 0.700 0.248 0.833 0.500 O 0.952 U: 8 4.948 1.563 0.712 0.228 0.857 0.714 O 1.121 V: 8 6.636 1.755 0.111 0.724 0.857 0.429 CB 1.226 W: 8 5.240 1.563 0.299 0.759 0.857 0.714 N 0.904 X: 6 2.716 1.521 0.415 0.312 0.600 0.400 CB 1.159 Y: 8 6.265 1.593 0.295 0.451 1.000 0.714 CB 1.207 Z: 6 2.913 1.663 0.119 0.571 0.600 0.600 CB 1.089 Z: 12 3.554 1.598 0.225 0.339 0.727 0.545 CB 0.896 Z: 15 7.028 1.715 0.275 0.400 0.714 0.571 CB 1.336 11 residues pruned to eliminate duplicates Z: 6 5.228 1.663 0.334 0.456 0.800 0.400 CB 1.378 Z: 6 3.124 1.423 0.458 0.522 0.600 0.600 C 1.099 Z: 19 6.132 1.784 0.043 0.334 0.722 0.500 CB 1.290 Z: 8 2.709 1.777 0.357 0.253 0.571 0.429 CB 0.987 7 residues pruned to eliminate duplicates Z: 6 9.942 1.849 0.719 0.813 0.800 0.600 O 1.332 Z: 6 2.909 1.688 0.203 0.490 0.800 0.600 CB 0.809 Z: 9 8.605 1.852 0.397 0.707 0.875 0.750 CB 1.113 Z: 10 11.577 1.698 0.421 0.789 0.889 0.778 O 1.396 Z: 6 4.358 1.634 0.383 0.770 0.800 0.800 N 0.849 Z: 10 3.100 1.606 0.443 0.268 0.556 0.333 CB 1.045 Z: 8 5.520 1.756 0.318 0.472 1.000 0.714 O 0.927 Z: 7 3.468 1.440 0.659 0.233 0.667 0.333 N 1.213 Z: 13 7.136 1.675 -0.023 0.809 0.917 0.833 CB 1.049 Z: 7 5.878 1.971 0.328 0.576 0.667 0.333 CB 1.278 Z: 9 4.827 1.697 0.504 0.202 0.625 0.375 N 1.525 Z: 8 6.851 1.751 0.094 0.701 0.857 0.714 N 1.312 5 residues pruned to eliminate duplicates Z: 9 4.441 1.691 0.997 0.233 0.500 0.375 CB 1.269 4 residues pruned to eliminate duplicates Z: 20 9.961 1.916 0.082 0.439 0.789 0.316 CB 1.487 Z: 7 3.968 1.522 0.574 0.830 0.667 0.667 CB 0.763 Z: 10 7.029 1.831 0.279 0.731 0.889 0.667 CB 0.914 Z: 6 3.425 1.700 0.042 0.468 1.000 0.400 CB 0.894 Z: 10 10.144 1.831 0.358 0.794 0.889 0.889 CB 1.182 Z: 7 3.424 1.389 0.083 0.696 0.833 0.667 CB 0.932 6 1.711 1.471 0.072 0.325 0.600 0.600 CB 0.981 ? Z: 6 6.010 1.624 0.736 0.283 1.000 0.400 CB 1.217 Z: 7 3.039 1.743 0.470 0.393 0.500 0.333 CB 1.085 Z: 20 7.864 1.791 0.068 0.355 0.789 0.368 N 1.398 27 residues pruned to eliminate duplicates Z: 6 6.166 1.559 0.502 0.703 0.800 0.400 CB 1.224 Z: 8 5.425 1.839 0.241 0.261 0.857 0.571 CB 1.376 Z: 8 8.445 1.566 0.612 0.728 0.857 0.714 N 1.201 Z: 12 4.857 1.673 0.138 0.417 0.909 0.545 CB 0.923 Z: 12 4.667 1.824 0.321 0.260 0.727 0.273 CB 1.056 Z: 8 7.475 1.817 0.391 0.538 0.857 0.429 N 1.257 7 residues pruned to eliminate duplicates Z: 8 4.091 1.672 0.319 0.463 0.857 0.571 N 0.849 6 1.410 1.428 0.036 0.333 0.800 0.400 CB 0.639 ? Z: 8 5.223 1.497 0.190 0.733 0.857 0.857 N 1.048 8 residues pruned to eliminate duplicates Z: 6 5.009 1.858 0.374 0.216 0.800 0.200 O 1.532 6 1.893 1.760 0.224 0.287 0.600 0.600 CB 0.832 ? Z: 8 7.904 1.744 0.696 0.451 0.857 0.429 CB 1.239 Z: 10 6.480 1.738 0.370 0.296 0.889 0.444 CB 1.284 8 residues pruned to eliminate duplicates Z: 8 4.027 1.347 0.435 0.462 0.714 0.571 O 1.146 Z: 7 6.878 1.602 0.726 0.433 0.833 0.500 CB 1.306 Z: 8 8.924 1.982 0.127 0.531 1.000 0.429 CB 1.465 Z: 15 11.205 1.733 0.254 0.757 0.786 0.643 CB 1.395 Z: 9 5.300 1.663 0.247 0.283 0.875 0.500 CB 1.320 15 residues pruned to eliminate duplicates 8 1.700 1.453 0.192 0.274 0.429 0.429 O 1.119 ? Z: 7 5.006 1.608 0.429 0.652 0.833 0.500 CB 0.926 Z: 8 5.450 1.653 0.415 0.716 0.857 0.571 CB 0.845 8 residues pruned to eliminate duplicates Z: 7 7.732 1.745 0.276 0.514 1.000 0.667 CB 1.398 Z: 6 9.104 1.897 0.102 0.727 1.000 0.400 O 1.587 15 residues pruned to eliminate duplicates Z: 10 6.321 1.793 0.619 0.284 0.778 0.556 N 1.190 Z: 6 4.020 1.761 0.493 0.353 0.600 0.600 CB 1.336 Z: 11 8.382 1.330 0.482 0.847 1.000 0.800 N 0.998 8 residues pruned to eliminate duplicates Z: 6 4.886 1.604 0.555 0.288 0.800 0.400 N 1.390 Z: 7 5.001 1.600 0.721 0.350 0.833 0.500 N 1.047 Z: 7 13.138 2.194 0.198 0.833 1.000 0.833 O 1.531 Z: 7 3.675 1.381 0.975 0.494 0.833 0.500 CB 0.664 Z: 7 3.166 1.815 0.291 0.246 0.833 0.500 CB 0.888 7 residues pruned to eliminate duplicates Z: 7 3.134 1.838 0.257 0.364 0.667 0.333 CB 0.961 7 residues pruned to eliminate duplicates Z: 9 5.006 1.827 0.354 0.386 0.625 0.375 N 1.293 Z: 14 8.137 1.742 0.360 0.468 0.769 0.462 CB 1.279 20 residues pruned to eliminate duplicates Z: 11 5.588 1.782 -0.048 0.499 0.900 0.600 N 1.158 Z: 9 3.602 1.547 0.266 0.303 0.750 0.375 N 1.080 Z: 8 17.022 1.815 0.916 0.874 1.000 0.714 CB 1.347 16 residues pruned to eliminate duplicates Z: 7 5.139 2.048 0.615 0.213 0.667 0.500 CB 1.334 7 1.800 1.384 0.433 0.257 0.500 0.500 CB 0.978 ? Z: 7 5.745 1.679 0.153 0.475 1.000 0.833 CB 1.243 Z: 8 9.357 1.602 0.564 0.878 1.000 0.571 CB 1.024 8 residues pruned to eliminate duplicates Z: 8 2.588 1.699 -0.193 0.502 0.714 0.286 CB 0.997 8 residues pruned to eliminate duplicates Z: 7 11.027 1.804 0.659 0.800 1.000 0.833 CB 1.156 Z: 6 9.942 1.846 0.194 0.861 1.000 1.000 O 1.483 Z: 7 3.689 1.650 0.622 0.349 0.500 0.500 N 1.326 Z: 12 5.526 1.824 0.624 0.175 0.636 0.273 N 1.310 Z: 6 5.243 1.653 0.459 0.406 1.000 0.600 N 1.074 Z: 8 2.845 1.597 0.417 0.426 0.571 0.429 CB 0.899 8 residues pruned to eliminate duplicates Z: 7 4.006 1.505 0.012 0.519 0.833 0.333 O 1.264 Z: 6 3.366 1.240 0.488 0.299 1.000 0.800 CB 1.021 Z: 10 5.984 1.370 0.551 0.465 0.889 0.556 CB 1.094 Z: 6 7.347 1.723 0.074 0.846 1.000 0.800 O 1.320 6 residues pruned to eliminate duplicates Z: 9 9.132 1.723 0.515 0.733 0.875 0.625 CB 1.146 8 residues pruned to eliminate duplicates Z: 9 12.553 1.807 0.576 0.738 1.000 0.750 CB 1.259 9 residues pruned to eliminate duplicates 6 1.283 1.271 -0.265 0.406 0.800 0.400 CB 0.847 ? Z: 10 9.839 1.693 0.405 0.824 0.778 0.667 O 1.340 10 residues pruned to eliminate duplicates Z: 8 10.482 1.876 0.304 0.832 0.857 0.714 N 1.418 7 residues pruned to eliminate duplicates Z: 10 12.128 2.051 0.352 0.579 0.889 0.556 CB 1.519 9 residues pruned to eliminate duplicates Z: 7 11.138 1.925 0.635 0.788 0.833 0.667 CB 1.345 7 residues pruned to eliminate duplicates Z: 12 2.757 1.696 0.163 0.242 0.455 0.364 CB 1.249 Z: 10 6.538 1.629 0.174 0.446 0.889 0.667 O 1.355 Z: 8 5.435 1.554 0.700 0.278 0.857 0.286 CB 1.166 Z: 9 3.768 1.574 0.532 0.293 0.625 0.500 N 1.115 Z: 6 5.722 1.413 0.327 0.650 1.000 0.800 O 1.187 Z: 19 7.624 1.655 0.224 0.324 0.778 0.444 O 1.384 18 residues pruned to eliminate duplicates Z: 8 6.374 1.820 0.120 0.504 0.857 0.429 N 1.372 8 residues pruned to eliminate duplicates Z: 6 2.831 1.346 0.367 0.694 1.000 0.800 O 0.576 Z: 7 7.374 1.592 0.490 0.692 0.833 0.667 CB 1.278 10 1.425 1.570 0.144 0.166 0.556 0.444 CB 0.715 ? Z: 11 8.155 1.804 0.028 0.729 1.000 0.700 CB 1.131 Z: 9 5.052 1.691 0.131 0.451 0.750 0.250 N 1.309 Z: 6 5.069 1.601 0.116 0.799 1.000 0.800 CB 0.977 6 residues pruned to eliminate duplicates Z: 6 2.974 1.433 0.098 0.426 0.800 0.600 O 1.140 6 residues pruned to eliminate duplicates Z: 6 2.168 1.741 -0.217 0.377 1.000 0.600 CB 0.811 6 residues pruned to eliminate duplicates Z: 12 6.350 1.688 0.490 0.214 0.727 0.545 O 1.465 16 residues pruned to eliminate duplicates Z: 7 5.273 1.992 0.159 0.431 0.833 0.333 N 1.203 7 residues pruned to eliminate duplicates Z: 7 6.439 1.671 1.000 0.409 0.667 0.167 O 1.298 Z: 8 5.696 1.603 0.543 0.415 0.714 0.429 O 1.332 5 residues pruned to eliminate duplicates Z: 10 6.321 1.715 0.508 0.631 0.889 0.556 CB 0.811 Z: 9 6.229 1.768 0.391 0.460 0.750 0.625 CB 1.243 7 residues pruned to eliminate duplicates 7 0.947 1.244 0.211 0.245 0.667 0.500 CB 0.517 ? Z: 7 2.084 1.246 0.341 0.312 0.667 0.333 CB 0.941 Z: 7 2.464 1.506 0.410 0.347 0.667 0.500 CB 0.839 Z: 11 9.210 1.729 0.170 0.474 1.000 0.600 CB 1.480 Z: 14 7.962 1.358 0.266 0.821 0.923 0.846 N 1.053 8 residues pruned to eliminate duplicates Z: 6 3.584 1.603 -0.131 0.684 1.000 0.600 O 0.972 Z: 8 3.378 1.569 0.715 0.232 0.571 0.429 CB 1.135 Z: 6 3.031 1.803 0.098 0.560 1.000 0.600 CB 0.646 Z: 6 3.199 1.501 0.880 0.285 0.800 0.400 CB 0.807 Z: 6 12.309 1.772 0.776 0.833 1.000 0.800 N 1.312 Z: 13 5.939 1.669 0.392 0.353 0.667 0.583 CB 1.297 13 residues pruned to eliminate duplicates Z: 7 3.352 1.624 0.288 0.472 0.500 0.500 CB 1.346 Z: 8 3.874 1.928 0.259 0.132 1.000 0.714 CB 0.955 7 residues pruned to eliminate duplicates Z: 6 2.734 1.372 0.558 0.330 0.600 0.400 N 1.149 7 1.831 1.403 0.356 0.530 0.667 0.500 CB 0.572 ? Z: 6 4.711 1.464 0.359 0.743 1.000 1.000 CB 0.852 8 1.707 1.406 0.533 0.210 0.571 0.429 N 0.737 ? Z: 7 4.549 1.717 0.859 0.386 0.833 0.667 CB 0.788 8 residues pruned to eliminate duplicates Z: 9 7.299 1.860 0.118 0.730 0.875 0.750 N 1.153 Z: 8 2.695 1.608 0.002 0.450 0.857 0.714 CB 0.777 Z: 7 5.453 1.426 0.821 0.660 0.667 0.500 O 1.108 Z: 8 2.012 1.602 0.210 0.466 0.714 0.286 CB 0.569 Z: 11 4.782 1.760 0.344 0.353 0.700 0.600 CB 1.071 18 residues pruned to eliminate duplicates Z: 7 5.541 1.615 0.204 0.611 0.833 0.833 C 1.258 7 residues pruned to eliminate duplicates Z: 8 3.637 1.713 0.210 0.182 0.714 0.286 CB 1.363 Z: 6 8.076 1.712 0.260 0.716 1.000 0.800 O 1.377 7 residues pruned to eliminate duplicates Z: 9 2.569 1.354 0.558 0.350 0.875 0.500 CB 0.579 Z: 6 2.642 1.640 0.038 0.410 0.600 0.400 CB 1.271 Z: 6 6.396 1.231 0.992 0.768 1.000 0.800 CB 0.920 Z: 8 4.929 1.539 0.306 0.470 0.857 0.714 CB 1.115 7 1.872 1.304 0.556 0.265 0.500 0.333 CB 0.985 ? Z: 7 5.224 1.666 0.436 0.376 0.833 0.667 CB 1.221 Z: 13 3.537 1.443 0.529 0.370 0.750 0.417 CB 0.709 6 1.609 1.313 0.389 0.265 0.800 0.200 CB 0.645 ? Z: 7 2.278 1.384 0.083 0.195 0.833 0.333 CB 1.072 Z: 7 5.532 2.048 0.346 0.661 0.667 0.500 CB 1.059 Z: 8 4.245 1.493 0.322 0.581 0.857 0.429 CB 0.877 Z: 8 3.763 1.258 0.767 0.462 0.714 0.143 CB 0.932 Z: 20 8.919 1.768 0.469 0.242 0.737 0.316 N 1.440 Z: 6 2.346 1.479 0.396 0.308 0.600 0.400 O 1.049 Z: 6 2.500 1.282 0.491 0.420 0.800 0.600 N 0.795 Z: 8 6.013 1.225 0.663 0.678 1.000 0.571 O 0.947 Z: 8 5.024 1.355 0.410 0.659 1.000 0.714 N 0.858 Using tripeptides from previous cycle as seeds Z: 10 5.415 1.860 0.266 0.337 0.778 0.444 CB 1.178 7 residues pruned to eliminate duplicates Z: 6 3.494 1.346 0.525 0.372 0.800 0.200 CB 1.091 Z: 8 5.461 1.521 0.588 0.253 0.857 0.286 O 1.324 13 residues pruned to eliminate duplicates Z: 10 5.892 1.516 0.269 0.624 0.778 0.444 CB 1.168 7 residues pruned to eliminate duplicates Z: 6 5.638 1.552 0.849 0.609 0.800 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 7 4.634 1.654 0.312 0.332 0.833 0.333 CB 1.257 10 residues pruned to eliminate duplicates Z: 8 7.215 1.674 0.506 0.384 1.000 0.571 CB 1.223 8 residues pruned to eliminate duplicates Z: 9 10.476 1.884 0.603 0.741 0.750 0.625 CB 1.317 8 residues pruned to eliminate duplicates Z: 10 15.594 1.761 0.684 0.780 1.000 0.444 CB 1.370 20 residues pruned to eliminate duplicates Z: 8 12.649 1.884 0.630 0.682 0.857 0.571 CB 1.537 8 residues pruned to eliminate duplicates Z: 9 9.775 1.823 0.594 0.561 0.875 0.250 CB 1.281 9 residues pruned to eliminate duplicates Z: 8 12.006 1.856 0.587 0.736 1.000 0.429 CB 1.246 8 residues pruned to eliminate duplicates Z: 11 5.950 1.797 0.255 0.609 0.800 0.500 CB 0.941 11 residues pruned to eliminate duplicates Z: 11 8.314 1.722 0.678 0.543 0.800 0.600 CB 1.091 11 residues pruned to eliminate duplicates Z: 6 3.072 1.994 0.206 0.407 0.600 0.600 CB 1.049 Z: 6 5.403 1.645 0.365 0.487 0.800 0.800 CB 1.363 6 residues pruned to eliminate duplicates Z: 6 6.129 1.826 0.249 0.659 0.800 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 8.203 1.897 0.384 0.532 0.833 0.500 O 1.484 Z: 8 8.907 1.724 0.636 0.813 0.714 0.286 CB 1.273 7 residues pruned to eliminate duplicates Z: 11 7.635 1.615 0.637 0.606 0.800 0.400 CB 1.033 19 residues pruned to eliminate duplicates Z: 10 11.326 1.742 0.500 0.649 1.000 0.667 CB 1.257 10 residues pruned to eliminate duplicates Z: 7 5.007 1.389 0.619 0.708 0.833 0.667 CB 0.904 7 residues pruned to eliminate duplicates Z: 8 7.359 1.945 0.592 0.421 0.714 0.429 CB 1.365 8 residues pruned to eliminate duplicates Z: 9 6.640 1.722 0.583 0.544 0.750 0.375 CB 1.100 9 residues pruned to eliminate duplicates Z: 6 5.875 1.908 0.590 0.100 1.000 0.400 N 1.443 6 residues pruned to eliminate duplicates Z: 8 5.328 1.823 0.320 0.416 0.857 0.429 N 1.066 8 residues pruned to eliminate duplicates Z: 9 7.627 1.765 0.628 0.352 0.875 0.625 N 1.260 8 residues pruned to eliminate duplicates Z: 7 6.318 1.631 0.691 0.610 0.667 0.667 O 1.264 7 residues pruned to eliminate duplicates Z: 10 6.083 1.804 0.577 0.329 0.667 0.111 CB 1.289 9 residues pruned to eliminate duplicates Z: 8 5.846 1.862 0.380 0.478 0.714 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 11 5.740 1.781 0.606 0.316 0.700 0.400 N 1.111 10 residues pruned to eliminate duplicates Z: 7 5.414 1.395 0.411 0.725 0.833 0.500 O 1.100 Z: 7 9.189 1.591 0.396 0.863 1.000 0.667 CB 1.239 7 residues pruned to eliminate duplicates Z: 6 6.694 1.710 0.381 0.801 0.800 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 6 4.570 1.682 0.151 0.603 0.800 0.200 CB 1.196 6 residues pruned to eliminate duplicates Z: 10 2.613 1.616 -0.028 0.357 0.778 0.222 CB 0.832 Z: 6 2.032 1.565 0.517 0.422 0.400 0.200 N 1.039 6 residues pruned to eliminate duplicates Z: 9 4.151 1.582 0.530 0.549 0.625 0.375 CB 0.925 8 residues pruned to eliminate duplicates Z: 8 7.291 1.381 0.493 0.789 1.000 0.857 CB 1.037 7 residues pruned to eliminate duplicates Z: 6 7.611 1.712 0.299 0.655 1.000 0.200 CB 1.325 6 residues pruned to eliminate duplicates Z: 7 5.043 1.429 0.363 0.601 0.833 0.500 CB 1.152 6 residues pruned to eliminate duplicates Z: 6 6.860 1.720 0.211 0.664 1.000 0.600 CB 1.266 6 residues pruned to eliminate duplicates Z: 6 2.426 1.429 0.495 0.401 0.600 0.000 CB 0.939 Z: 6 4.187 1.646 0.305 0.509 0.800 0.800 N 1.080 Z: 6 6.852 1.654 0.586 0.688 0.800 0.800 N 1.230 6 residues pruned to eliminate duplicates Z: 7 11.164 1.775 0.755 0.508 1.000 0.833 O 1.451 6 residues pruned to eliminate duplicates Z: 7 9.694 1.680 0.791 0.491 1.000 0.833 O 1.328 6 residues pruned to eliminate duplicates Z: 6 3.101 1.365 0.957 0.404 0.800 0.200 N 0.718 5 residues pruned to eliminate duplicates Z: 12 14.042 1.607 0.895 0.845 0.909 0.727 N 1.136 12 residues pruned to eliminate duplicates Z: 11 11.464 1.712 0.627 0.776 1.000 0.700 CB 1.020 11 residues pruned to eliminate duplicates Z: 9 13.421 1.843 0.587 0.685 0.875 0.500 N 1.565 9 residues pruned to eliminate duplicates Z: 10 14.220 1.910 0.456 0.647 1.000 0.778 CB 1.486 10 residues pruned to eliminate duplicates Z: 8 3.223 1.641 0.086 0.469 0.714 0.143 CB 0.987 8 residues pruned to eliminate duplicates Z: 11 7.714 1.839 0.149 0.657 0.700 0.500 CB 1.426 11 residues pruned to eliminate duplicates Z: 16 11.045 1.765 0.388 0.542 0.800 0.400 N 1.397 16 residues pruned to eliminate duplicates Z: 13 11.763 1.839 0.392 0.575 0.833 0.500 N 1.481 Z: 14 14.089 1.787 0.358 0.841 1.000 0.692 CB 1.201 35 residues pruned to eliminate duplicates Z: 12 13.982 1.818 0.562 0.735 0.909 0.545 N 1.322 11 residues pruned to eliminate duplicates Z: 7 11.294 1.685 0.755 0.773 1.000 0.500 N 1.225 Z: 7 9.533 1.753 0.801 0.664 0.833 0.500 N 1.271 7 residues pruned to eliminate duplicates Z: 8 10.289 1.769 0.783 0.548 0.857 0.571 N 1.372 Z: 6 9.393 1.839 0.605 0.824 1.000 0.400 CB 1.075 6 residues pruned to eliminate duplicates Z: 9 10.204 2.055 0.456 0.616 0.750 0.625 CB 1.440 7 residues pruned to eliminate duplicates Z: 6 9.673 2.044 0.701 0.621 0.800 0.800 CB 1.387 6 residues pruned to eliminate duplicates Z: 9 9.739 1.964 0.275 0.667 0.750 0.750 O 1.570 9 residues pruned to eliminate duplicates Z: 12 14.962 1.904 0.414 0.760 0.909 0.545 CB 1.463 9 residues pruned to eliminate duplicates Z: 11 15.502 1.895 0.550 0.719 1.000 0.500 CB 1.369 11 residues pruned to eliminate duplicates Z: 10 14.279 1.944 0.391 0.748 1.000 0.333 O 1.410 16 residues pruned to eliminate duplicates Z: 12 18.796 1.909 0.567 0.785 1.000 0.636 CB 1.475 12 residues pruned to eliminate duplicates Z: 8 10.291 1.830 0.266 0.770 1.000 0.571 CB 1.322 8 residues pruned to eliminate duplicates Z: 6 3.920 1.723 0.470 0.443 0.800 0.600 N 0.917 Z: 7 6.728 1.835 0.504 0.508 0.667 0.667 N 1.482 13 residues pruned to eliminate duplicates Z: 9 7.889 1.769 0.677 0.575 0.750 0.375 CB 1.166 9 residues pruned to eliminate duplicates Z: 8 10.058 1.746 0.817 0.748 1.000 0.714 CB 0.959 8 residues pruned to eliminate duplicates Z: 7 6.257 1.490 0.407 0.512 1.000 0.667 CB 1.203 Z: 8 7.727 1.909 0.207 0.585 0.857 0.571 CB 1.363 7 residues pruned to eliminate duplicates Z: 11 12.844 1.694 0.483 0.777 0.900 0.800 N 1.407 10 residues pruned to eliminate duplicates Z: 11 7.009 1.605 0.410 0.643 0.900 0.800 CB 0.952 11 residues pruned to eliminate duplicates Z: 17 12.377 2.026 0.290 0.553 0.875 0.500 CB 1.285 16 residues pruned to eliminate duplicates Z: 11 11.050 1.891 0.308 0.758 0.800 0.500 N 1.404 10 residues pruned to eliminate duplicates Z: 11 10.265 1.777 0.330 0.744 0.900 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 19 15.762 1.968 0.362 0.601 0.889 0.500 CB 1.417 20 residues pruned to eliminate duplicates Z: 11 8.980 1.898 0.157 0.668 0.800 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 7 6.020 1.569 0.391 0.815 1.000 0.833 CB 0.856 6 residues pruned to eliminate duplicates Z: 6 2.119 1.600 -0.078 0.279 0.800 0.600 CB 1.030 Z: 6 4.200 1.815 -0.079 0.641 0.800 0.400 CB 1.230 5 residues pruned to eliminate duplicates Z: 11 8.019 1.799 0.411 0.672 0.700 0.500 CB 1.217 11 residues pruned to eliminate duplicates Z: 12 7.767 1.893 0.030 0.553 0.909 0.455 CB 1.254 12 residues pruned to eliminate duplicates Z: 11 6.815 1.736 0.244 0.674 0.700 0.300 O 1.214 11 residues pruned to eliminate duplicates Z: 6 7.377 1.810 0.345 0.635 0.800 0.400 O 1.492 6 residues pruned to eliminate duplicates Z: 9 6.898 1.774 0.472 0.604 0.625 0.250 N 1.353 9 residues pruned to eliminate duplicates Z: 8 10.776 1.884 0.555 0.834 0.714 0.571 CB 1.459 8 residues pruned to eliminate duplicates Z: 9 16.380 1.916 0.551 0.829 1.000 0.625 CB 1.466 9 residues pruned to eliminate duplicates Z: 9 12.468 1.904 0.402 0.732 0.875 0.750 CB 1.531 9 residues pruned to eliminate duplicates Z: 7 4.820 1.905 0.148 0.554 0.667 0.667 CB 1.280 7 residues pruned to eliminate duplicates Z: 6 4.855 1.827 0.163 0.408 0.800 0.400 CB 1.407 Z: 7 3.736 1.831 0.300 0.659 0.667 0.333 CB 0.830 3 residues pruned to eliminate duplicates Z: 10 3.648 1.637 0.425 0.522 0.667 0.333 N 0.765 10 residues pruned to eliminate duplicates Z: 9 6.685 1.659 0.310 0.688 0.750 0.750 CB 1.221 9 residues pruned to eliminate duplicates Z: 12 8.760 1.839 0.103 0.669 0.909 0.727 CB 1.225 17 residues pruned to eliminate duplicates Z: 11 13.174 1.975 0.272 0.787 0.900 0.600 CB 1.431 13 residues pruned to eliminate duplicates Z: 11 12.904 1.931 0.321 0.846 0.900 0.900 CB 1.321 11 residues pruned to eliminate duplicates Z: 12 4.998 1.825 0.088 0.351 0.818 0.545 CB 1.089 12 residues pruned to eliminate duplicates Z: 9 5.813 1.600 0.322 0.387 1.000 0.500 N 1.095 11 residues pruned to eliminate duplicates Z: 8 5.279 1.479 0.224 0.825 1.000 0.714 CB 0.832 8 residues pruned to eliminate duplicates Z: 7 4.769 1.773 0.155 0.361 0.833 0.167 N 1.326 7 residues pruned to eliminate duplicates Z: 19 10.197 1.774 0.436 0.284 0.833 0.278 N 1.444 18 residues pruned to eliminate duplicates Z: 6 3.935 1.313 0.687 0.425 1.000 0.200 N 0.859 6 residues pruned to eliminate duplicates Z: 13 7.623 1.761 0.472 0.176 0.917 0.417 O 1.370 13 residues pruned to eliminate duplicates Z: 16 7.258 1.701 0.158 0.271 1.000 0.533 N 1.234 16 residues pruned to eliminate duplicates Z: 12 6.887 1.662 0.496 0.302 0.818 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 13 6.163 1.807 0.584 0.205 0.750 0.417 N 1.176 21 residues pruned to eliminate duplicates Z: 10 10.967 1.793 0.441 0.665 0.889 0.778 CB 1.366 8 residues pruned to eliminate duplicates Z: 10 10.361 1.761 0.387 0.811 1.000 0.667 CB 1.079 9 residues pruned to eliminate duplicates Z: 10 7.540 1.755 -0.028 0.791 1.000 0.778 CB 1.140 10 residues pruned to eliminate duplicates Z: 9 8.497 1.905 0.360 0.636 0.750 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 17 8.162 1.791 0.364 0.464 0.750 0.562 CB 1.156 17 residues pruned to eliminate duplicates Z: 11 9.744 1.876 0.371 0.638 0.800 0.500 CB 1.315 11 residues pruned to eliminate duplicates Z: 8 6.614 1.784 0.786 0.317 0.714 0.429 N 1.345 8 residues pruned to eliminate duplicates Z: 6 7.657 1.905 0.301 0.476 1.000 0.600 O 1.415 6 residues pruned to eliminate duplicates Z: 8 9.187 1.748 0.453 0.451 1.000 0.286 CB 1.438 9 residues pruned to eliminate duplicates Z: 10 9.707 1.866 0.256 0.679 0.889 0.444 CB 1.317 10 residues pruned to eliminate duplicates Z: 6 2.933 1.764 0.042 0.281 0.600 0.600 CB 1.524 6 residues pruned to eliminate duplicates Z: 10 9.765 1.952 0.315 0.574 0.778 0.556 CB 1.517 10 residues pruned to eliminate duplicates Z: 11 10.304 1.930 0.153 0.647 0.800 0.700 CB 1.595 10 residues pruned to eliminate duplicates Z: 7 6.127 2.085 -0.193 0.718 0.833 0.667 N 1.464 7 residues pruned to eliminate duplicates Z: 12 2.885 1.617 0.568 0.249 0.545 0.182 CB 0.840 12 residues pruned to eliminate duplicates Z: 13 10.149 1.813 0.185 0.580 0.833 0.500 CB 1.515 12 residues pruned to eliminate duplicates Z: 12 10.619 1.537 0.439 0.767 1.000 0.636 N 1.143 12 residues pruned to eliminate duplicates Z: 12 10.336 1.803 0.659 0.626 0.909 0.545 CB 1.018 12 residues pruned to eliminate duplicates Z: 14 9.807 1.764 0.305 0.628 0.923 0.692 CB 1.136 14 residues pruned to eliminate duplicates Z: 8 7.161 1.790 0.559 0.696 0.857 0.571 CB 0.946 7 residues pruned to eliminate duplicates Z: 17 12.600 1.767 0.467 0.881 0.875 0.688 CB 1.006 18 residues pruned to eliminate duplicates Z: 10 9.133 1.888 0.457 0.844 0.778 0.778 CB 1.059 10 residues pruned to eliminate duplicates Z: 8 6.628 1.736 0.497 0.468 0.857 0.429 CB 1.162 8 residues pruned to eliminate duplicates Z: 11 9.476 1.893 0.237 0.746 0.900 0.800 CB 1.141 11 residues pruned to eliminate duplicates Z: 11 10.072 1.886 0.464 0.514 0.800 0.400 N 1.422 11 residues pruned to eliminate duplicates Z: 11 6.884 1.661 0.300 0.553 0.800 0.300 CB 1.196 11 residues pruned to eliminate duplicates Z: 12 5.238 1.628 0.347 0.333 0.727 0.364 CB 1.189 12 residues pruned to eliminate duplicates Z: 7 4.409 1.858 0.014 0.660 0.833 0.500 CB 0.988 7 residues pruned to eliminate duplicates Z: 12 6.441 1.728 0.208 0.638 0.818 0.545 CB 0.999 12 residues pruned to eliminate duplicates Z: 8 7.922 1.865 0.540 0.759 0.857 0.857 CB 0.966 8 residues pruned to eliminate duplicates Z: 9 9.535 1.865 0.460 0.720 0.875 0.500 CB 1.160 9 residues pruned to eliminate duplicates Z: 8 7.028 1.857 0.535 0.643 0.857 0.429 CB 0.951 9 residues pruned to eliminate duplicates Z: 8 10.444 1.629 0.533 0.853 1.000 0.857 O 1.169 Z: 7 15.050 1.813 0.732 0.841 1.000 0.500 N 1.459 18 residues pruned to eliminate duplicates Z: 7 14.464 1.788 0.730 0.826 1.000 0.833 N 1.439 7 residues pruned to eliminate duplicates Z: 7 5.084 1.698 0.591 0.438 0.667 0.500 CB 1.229 7 residues pruned to eliminate duplicates Z: 17 11.201 1.780 0.182 0.410 0.938 0.438 CB 1.561 17 residues pruned to eliminate duplicates Z: 16 8.394 1.904 0.193 0.325 0.800 0.333 CB 1.447 16 residues pruned to eliminate duplicates Z: 9 7.882 1.880 0.196 0.293 1.000 0.250 CB 1.564 9 residues pruned to eliminate duplicates Z: 7 5.026 1.764 0.183 0.348 0.833 0.333 N 1.392 Z: 13 6.894 1.825 0.125 0.402 0.750 0.417 CB 1.434 20 residues pruned to eliminate duplicates Z: 20 9.957 1.939 -0.004 0.373 0.842 0.368 CB 1.610 20 residues pruned to eliminate duplicates Z: 20 11.029 1.893 0.256 0.340 0.789 0.421 O 1.603 27 residues pruned to eliminate duplicates Z: 6 2.652 1.430 -0.062 0.461 1.000 0.400 N 0.920 6 residues pruned to eliminate duplicates Z: 30 11.471 1.800 0.218 0.313 0.828 0.379 N 1.443 22 residues pruned to eliminate duplicates Z: 8 9.435 2.054 0.174 0.664 0.857 0.571 N 1.481 8 residues pruned to eliminate duplicates Z: 17 12.591 2.034 0.288 0.471 0.812 0.250 CB 1.524 10 residues pruned to eliminate duplicates Z: 7 9.991 1.914 0.095 0.747 1.000 0.667 N 1.561 7 residues pruned to eliminate duplicates Z: 22 9.806 1.861 0.201 0.337 0.762 0.333 CB 1.501 22 residues pruned to eliminate duplicates Z: 10 13.149 2.068 0.236 0.623 1.000 0.556 CB 1.527 10 residues pruned to eliminate duplicates Z: 10 8.493 1.885 0.300 0.430 0.778 0.444 CB 1.597 10 residues pruned to eliminate duplicates Z: 22 12.756 1.856 0.247 0.433 0.857 0.524 CB 1.504 22 residues pruned to eliminate duplicates Z: 9 14.006 2.083 0.254 0.604 1.000 0.625 CB 1.718 9 residues pruned to eliminate duplicates Z: 6 12.695 1.997 0.456 0.729 1.000 0.400 CB 1.588 6 residues pruned to eliminate duplicates Z: 9 6.495 1.586 0.430 0.503 0.875 0.500 O 1.154 9 residues pruned to eliminate duplicates Z: 6 10.356 1.843 0.509 0.700 1.000 0.400 O 1.388 6 residues pruned to eliminate duplicates Z: 18 12.701 1.826 0.484 0.449 0.882 0.529 CB 1.358 16 residues pruned to eliminate duplicates Z: 6 8.514 1.851 0.565 0.544 0.800 0.400 O 1.575 6 residues pruned to eliminate duplicates 291 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 6 E: 7 F: 7 G: 7 H: 8 I: 7 J: 10 K: 11 L: 13 M: 7 N: 12 O: 9 P: 15 Q: 12 R: 9 S: 8 T: 11 U: 21 V: 16 W: 16 X: 10 Y: 47 CC for partial structure against native data = 17.98 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.427, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.487, Connect. = 0.605 for dens.mod. cycle 2 = 0.300, Contrast = 0.546, Connect. = 0.645 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.652 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.564, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2533 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.518 1.880 0.501 0.874 0.857 0.857 O 1.197 B: 6 6.891 1.717 0.449 0.830 0.800 0.800 N 1.164 C: 6 6.136 1.956 0.104 0.689 0.800 0.600 N 1.336 D: 10 10.350 1.743 0.446 0.652 0.889 0.667 O 1.336 7 1.185 1.836 -0.467 0.259 0.833 0.333 CB 0.782 ? E: 9 11.172 1.899 0.294 0.628 1.000 0.500 CB 1.425 8 residues pruned to eliminate duplicates F: 17 9.375 1.957 0.248 0.550 0.812 0.438 CB 1.124 G: 7 5.469 1.897 0.090 0.441 0.833 0.500 CB 1.378 H: 6 7.067 1.737 0.494 0.710 0.800 0.600 CB 1.258 6 residues pruned to eliminate duplicates I: 14 6.120 1.494 0.525 0.441 0.769 0.308 CB 1.030 J: 6 8.638 1.597 0.508 0.847 1.000 1.000 O 1.191 K: 8 9.078 1.568 0.726 0.658 0.857 0.429 O 1.278 L: 9 6.622 1.587 0.459 0.740 0.875 0.500 CB 0.932 M: 7 7.710 1.844 0.142 0.643 0.833 0.667 N 1.568 6 residues pruned to eliminate duplicates N: 7 4.847 1.668 -0.007 0.713 0.833 0.833 CB 1.182 O: 14 3.422 1.649 0.330 0.234 0.462 0.308 CB 1.276 P: 10 6.287 1.925 0.179 0.726 0.667 0.444 CB 1.130 Q: 19 8.620 1.725 0.268 0.348 0.833 0.667 N 1.315 R: 7 10.630 1.865 0.843 0.456 1.000 0.333 N 1.321 S: 7 3.890 1.609 0.414 0.337 0.667 0.333 CB 1.251 T: 12 7.873 1.547 0.605 0.814 1.000 0.545 CB 0.728 U: 7 2.165 1.500 -0.234 0.815 0.833 0.500 CB 0.702 V: 9 3.679 1.794 0.466 0.357 0.750 0.625 CB 0.769 W: 11 8.917 1.529 0.701 0.719 0.900 0.900 N 0.988 X: 6 4.337 1.677 0.603 0.798 1.000 0.800 CB 0.556 Y: 8 7.257 1.912 0.062 0.813 1.000 0.714 CB 1.029 Z: 8 3.762 1.649 0.624 0.253 0.714 0.286 CB 0.988 Z: 10 8.505 1.477 0.768 0.759 0.889 0.667 CB 0.970 Z: 9 3.887 1.535 0.102 0.844 1.000 0.625 O 0.604 Z: 9 6.263 1.773 0.522 0.199 0.750 0.375 CB 1.565 Z: 10 6.000 1.756 0.212 0.508 0.778 0.444 CB 1.199 Z: 7 7.632 1.911 0.210 0.658 0.833 0.667 CB 1.396 6 residues pruned to eliminate duplicates Z: 10 4.322 1.618 0.349 0.237 0.667 0.222 O 1.344 Z: 6 5.982 1.893 0.211 0.739 0.600 0.400 CB 1.570 6 residues pruned to eliminate duplicates Z: 9 6.441 1.670 0.222 0.404 0.875 0.375 CB 1.410 12 residues pruned to eliminate duplicates Z: 9 4.395 1.609 0.440 0.297 0.750 0.500 CB 1.122 Z: 8 2.215 1.572 0.530 0.228 0.571 0.429 CB 0.837 Z: 8 9.986 1.719 0.346 0.859 1.000 1.000 CB 1.201 8 residues pruned to eliminate duplicates Z: 8 4.142 1.720 0.552 0.214 0.571 0.286 CB 1.437 Z: 7 5.080 1.656 0.255 0.575 0.667 0.500 O 1.393 Z: 7 9.995 1.699 0.897 0.530 0.833 0.333 CB 1.475 Z: 6 5.639 2.010 -0.111 0.360 1.000 0.400 N 1.641 3 residues pruned to eliminate duplicates 6 1.771 1.616 0.688 0.775 0.600 0.600 CB 0.380 ? Z: 11 9.930 1.941 0.325 0.684 0.800 0.500 CB 1.290 10 residues pruned to eliminate duplicates Z: 8 3.188 1.371 0.904 0.267 0.714 0.571 N 0.843 Z: 10 3.076 1.650 0.179 0.318 0.778 0.333 CB 0.829 Z: 10 3.664 1.634 0.538 0.118 0.667 0.333 CB 1.179 10 residues pruned to eliminate duplicates Z: 9 2.616 1.580 0.562 0.348 0.500 0.375 CB 0.884 Z: 9 4.433 1.816 0.164 0.215 0.750 0.500 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 11.263 1.954 0.206 0.483 1.000 0.778 CB 1.621 Z: 6 8.946 1.949 0.466 0.598 0.800 0.600 CB 1.595 7 residues pruned to eliminate duplicates Z: 7 2.579 1.355 0.172 0.250 0.833 0.500 CB 1.061 Z: 14 7.613 1.734 0.359 0.304 0.769 0.538 N 1.449 Z: 9 6.196 1.620 0.553 0.430 0.750 0.500 CB 1.249 Z: 6 2.469 1.458 0.174 0.556 1.000 0.600 CB 0.611 Z: 9 8.389 1.755 0.419 0.633 0.750 0.500 CB 1.402 Z: 6 2.363 1.428 0.336 0.543 0.800 0.800 N 0.664 Z: 7 2.849 1.480 0.310 0.313 0.833 0.500 CB 0.885 6 1.954 1.195 0.384 0.627 0.800 0.800 CB 0.586 ? Z: 8 8.042 1.825 0.378 0.395 0.857 0.286 CA 1.577 Z: 7 4.168 1.527 0.562 0.299 0.833 0.500 CB 1.072 Z: 9 10.215 1.975 0.532 0.717 1.000 0.750 CB 0.981 Z: 10 6.919 1.612 0.814 0.314 0.889 0.444 CB 1.090 Z: 7 2.645 1.557 0.332 0.399 0.667 0.667 CB 0.869 Z: 6 5.314 1.762 -0.026 0.687 0.800 0.600 CB 1.458 Z: 6 2.648 1.750 0.018 0.426 0.600 0.400 N 1.197 Z: 6 3.189 1.550 0.193 0.416 1.000 0.800 CB 0.842 Z: 8 7.715 1.805 0.572 0.603 0.857 0.571 CB 1.087 9 residues pruned to eliminate duplicates Z: 6 5.955 1.753 0.371 0.479 0.800 0.400 CB 1.415 Z: 6 3.531 1.789 0.485 0.285 0.600 0.200 O 1.262 Z: 8 5.280 1.593 0.618 0.609 0.714 0.571 CB 0.978 Z: 8 5.457 1.624 0.058 0.820 0.857 0.714 CB 1.060 Z: 13 5.953 1.733 0.427 0.273 0.667 0.333 CB 1.349 Z: 8 8.591 1.698 0.392 0.782 1.000 0.429 CB 1.072 Z: 12 10.554 1.790 0.097 0.832 1.000 0.636 CB 1.217 Z: 6 3.862 1.512 0.851 0.288 0.800 0.400 CB 0.979 Z: 10 6.301 1.591 0.891 0.277 0.667 0.667 N 1.348 Z: 11 3.691 1.499 0.502 0.145 0.800 0.200 N 1.005 Z: 8 3.660 1.563 0.238 0.529 0.714 0.714 CB 0.973 Z: 11 7.393 1.452 0.499 0.530 0.900 0.600 CB 1.158 Z: 7 6.798 1.776 0.332 0.667 0.833 0.667 CB 1.206 Z: 8 2.919 1.478 0.756 0.209 0.714 0.429 CB 0.839 Z: 6 2.036 1.224 0.152 0.471 0.800 0.600 CB 0.831 Z: 6 3.237 1.707 0.775 0.268 0.600 0.200 CB 1.037 Z: 6 5.725 1.631 0.454 0.477 1.000 0.600 CB 1.105 Z: 10 3.829 1.687 0.277 0.252 0.667 0.222 N 1.181 10 residues pruned to eliminate duplicates Z: 6 8.253 1.633 0.449 0.875 1.000 0.800 CB 1.135 Z: 6 6.880 1.632 0.490 0.837 0.800 0.600 CB 1.183 Z: 7 2.627 1.538 0.880 0.238 0.500 0.500 CB 1.005 Z: 8 8.207 1.671 0.844 0.762 0.714 0.714 N 1.116 Z: 15 9.851 1.831 0.386 0.417 0.857 0.500 CB 1.320 18 residues pruned to eliminate duplicates Z: 8 4.374 1.652 0.602 0.211 0.714 0.571 CB 1.231 Z: 31 12.034 1.911 0.215 0.341 0.733 0.433 CB 1.535 19 residues pruned to eliminate duplicates Z: 8 3.425 1.727 0.150 0.457 0.714 0.714 CB 0.953 Z: 6 3.530 1.687 0.060 0.621 0.800 0.600 CB 0.985 Z: 6 2.483 1.526 0.295 0.300 0.600 0.400 C 1.172 6 1.641 1.258 0.658 0.305 0.600 0.400 CB 0.729 ? Z: 7 4.860 1.564 0.442 0.341 0.833 0.500 CB 1.255 8 residues pruned to eliminate duplicates Z: 7 10.920 1.819 0.377 0.742 1.000 0.333 N 1.433 6 residues pruned to eliminate duplicates Z: 8 6.158 1.703 0.338 0.419 0.857 0.429 CB 1.297 7 residues pruned to eliminate duplicates Z: 6 3.251 1.559 0.455 0.416 0.600 0.400 CB 1.167 Z: 8 5.094 1.545 0.425 0.207 1.000 0.714 O 1.237 Z: 6 2.151 1.756 0.184 0.221 0.800 0.400 CB 0.802 6 1.482 1.487 -0.141 0.299 0.600 0.400 CB 1.083 ? Z: 11 7.333 1.741 0.282 0.538 0.700 0.700 CB 1.430 7 residues pruned to eliminate duplicates Z: 11 5.388 1.523 0.472 0.469 0.700 0.200 CB 1.120 7 residues pruned to eliminate duplicates Z: 11 5.438 1.648 0.355 0.289 0.900 0.500 N 1.084 Z: 10 12.589 1.799 0.520 0.644 0.889 0.889 O 1.509 7 residues pruned to eliminate duplicates Z: 9 8.253 1.786 0.206 0.791 1.000 0.875 CB 1.049 Z: 11 4.656 1.640 0.319 0.334 0.800 0.400 CB 1.020 11 residues pruned to eliminate duplicates Z: 6 4.329 1.569 0.699 0.405 0.800 0.400 CB 1.004 Z: 6 3.785 1.324 0.083 0.776 0.800 0.600 CB 1.156 Z: 7 3.092 1.609 0.401 0.356 0.500 0.333 N 1.307 Z: 6 2.408 1.439 0.113 0.473 0.800 0.600 N 0.864 Z: 6 8.365 1.990 0.524 0.450 1.000 0.400 CB 1.299 9 residues pruned to eliminate duplicates 7 1.367 1.292 0.516 0.246 0.500 0.333 N 0.765 ? Z: 6 3.816 1.467 0.366 0.483 0.800 0.800 CB 1.082 Z: 6 2.714 1.729 0.481 0.415 0.600 0.400 CB 0.863 Z: 6 2.196 1.408 0.133 0.280 0.800 0.400 O 0.987 6 0.760 1.459 0.145 0.299 0.400 0.400 CB 0.637 ? Z: 7 4.522 1.102 0.670 0.729 1.000 0.667 CB 0.816 Z: 7 2.079 1.414 0.359 0.244 0.667 0.333 CB 0.891 Z: 10 5.257 1.782 0.361 0.404 0.667 0.444 CB 1.199 Z: 7 2.420 1.510 0.204 0.247 0.667 0.500 N 1.091 Z: 9 4.440 1.382 0.328 0.645 0.750 0.500 N 0.996 Z: 13 4.690 1.604 0.188 0.295 0.750 0.500 O 1.192 13 residues pruned to eliminate duplicates Z: 7 5.554 1.673 0.421 0.631 0.833 0.500 N 1.011 Z: 8 10.181 1.918 0.268 0.568 1.000 0.857 CB 1.481 8 residues pruned to eliminate duplicates Z: 16 5.413 1.552 0.586 0.217 0.667 0.133 CB 1.189 12 residues pruned to eliminate duplicates Z: 8 7.976 1.921 0.218 0.528 1.000 0.571 CB 1.254 8 residues pruned to eliminate duplicates Z: 7 5.553 1.496 0.450 0.689 0.833 0.333 O 1.055 Z: 10 4.431 1.521 0.157 0.357 0.889 0.444 N 1.101 Z: 6 7.652 1.360 1.008 0.864 1.000 0.800 N 0.919 Z: 6 6.402 1.322 0.841 0.723 1.000 0.600 CB 0.962 Z: 7 3.832 1.481 0.238 0.533 0.667 0.667 O 1.239 Z: 6 2.126 1.448 0.409 0.299 0.800 0.600 CB 0.730 Z: 6 2.816 1.609 0.105 0.414 0.800 0.400 CB 0.969 Z: 6 9.596 2.139 0.510 0.541 0.800 0.600 CB 1.596 Z: 9 3.596 1.543 0.271 0.301 0.750 0.375 CB 1.079 Z: 10 6.848 1.553 0.529 0.714 0.778 0.556 CB 1.019 10 residues pruned to eliminate duplicates 7 1.915 1.584 0.975 0.285 0.333 0.333 CB 0.955 ? Z: 9 5.173 1.696 0.290 0.504 0.750 0.500 CB 1.110 Z: 6 2.718 1.693 0.684 0.278 0.600 0.400 CB 0.914 Z: 8 10.552 1.646 0.366 0.878 1.000 0.857 N 1.287 Z: 10 5.361 1.581 0.338 0.445 0.778 0.444 CB 1.150 Z: 9 3.313 1.577 0.135 0.245 0.625 0.375 N 1.406 Z: 8 3.483 1.202 0.406 0.299 1.000 0.429 CB 0.975 Z: 6 2.228 1.257 0.356 0.424 0.800 0.400 CB 0.791 Z: 6 4.072 1.589 0.390 0.454 0.800 0.600 CB 1.080 Z: 7 2.998 1.606 0.384 0.280 0.667 0.333 CB 1.059 Z: 8 3.828 1.661 0.362 0.424 0.571 0.429 N 1.212 Z: 6 4.706 1.737 0.340 0.390 0.800 0.400 CB 1.270 6 residues pruned to eliminate duplicates Z: 11 5.256 1.792 0.731 0.432 0.600 0.500 CB 0.958 Z: 6 8.580 1.663 0.501 0.786 1.000 1.000 N 1.195 6 1.035 1.227 0.347 0.326 0.600 0.400 CB 0.565 ? Z: 10 3.987 1.596 0.134 0.391 0.667 0.556 CB 1.237 Z: 13 7.556 1.433 0.109 0.904 1.000 0.917 CB 0.979 11 residues pruned to eliminate duplicates 6 1.751 1.292 0.345 0.291 0.600 0.400 CB 0.950 ? Z: 8 2.549 1.521 -0.043 0.341 0.714 0.286 CB 1.101 Z: 11 4.767 1.636 0.403 0.188 0.800 0.400 CB 1.193 6 1.683 1.209 0.037 0.418 0.800 0.400 CB 0.818 ? Z: 12 13.411 1.797 0.316 0.855 1.000 0.636 CB 1.262 19 residues pruned to eliminate duplicates Z: 13 3.406 1.392 0.447 0.164 0.667 0.583 N 1.102 Z: 6 4.720 1.471 0.623 0.835 0.800 0.800 N 0.827 Z: 9 4.248 1.500 0.480 0.280 0.750 0.500 CB 1.157 Z: 8 3.687 1.501 -0.010 0.444 0.857 0.714 O 1.160 Z: 9 8.198 1.738 0.460 0.632 0.875 0.625 CB 1.153 Z: 9 9.525 1.670 0.197 0.749 1.000 0.875 O 1.348 9 residues pruned to eliminate duplicates Z: 8 4.962 1.565 0.585 0.386 1.000 0.571 CB 0.853 9 residues pruned to eliminate duplicates Z: 6 9.912 1.878 0.630 0.854 0.800 0.800 O 1.336 Z: 6 3.384 1.206 0.861 0.473 0.800 0.400 N 0.866 6 1.850 1.252 0.212 0.509 0.800 0.600 N 0.676 ? Z: 7 3.419 1.664 -0.041 0.226 1.000 0.667 CB 1.205 7 residues pruned to eliminate duplicates 6 1.824 1.296 0.362 0.438 0.600 0.400 CB 0.821 ? Z: 8 6.807 1.612 0.142 0.853 1.000 0.857 CB 1.033 6 residues pruned to eliminate duplicates Z: 6 4.649 1.605 -0.069 0.821 1.000 1.000 CB 1.054 7 1.225 1.174 0.272 0.222 0.667 0.333 CB 0.695 ? Z: 12 6.070 1.793 0.058 0.358 0.909 0.273 CB 1.238 9 residues pruned to eliminate duplicates 6 1.266 1.090 -0.042 0.340 0.800 0.400 O 0.807 ? Z: 6 2.948 1.294 0.651 0.300 0.800 0.400 N 0.965 Z: 8 3.477 1.492 0.530 0.348 0.571 0.429 CB 1.187 Z: 8 2.741 1.141 0.674 0.275 0.714 0.429 O 0.980 Z: 7 4.670 1.550 0.486 0.351 0.833 0.500 O 1.166 Z: 11 2.298 1.409 0.459 0.228 0.600 0.300 N 0.810 Z: 6 2.543 1.271 0.805 0.398 0.600 0.400 CB 0.920 Z: 7 4.732 1.814 0.594 0.338 0.667 0.333 N 1.196 Z: 6 4.937 1.333 0.487 0.798 1.000 0.800 N 0.858 Z: 7 4.622 1.562 0.237 0.728 1.000 0.833 CB 0.796 Z: 8 2.051 1.410 0.522 0.329 0.429 0.000 N 1.016 Z: 7 2.535 1.452 0.404 0.248 0.667 0.667 N 1.019 Z: 6 2.706 1.417 -0.074 0.460 1.000 0.600 CB 0.961 Z: 8 3.197 1.669 0.702 0.211 0.571 0.286 CB 1.048 Z: 7 3.598 1.511 0.382 0.355 0.667 0.333 CB 1.234 Z: 8 2.487 1.424 0.263 0.223 0.714 0.429 CB 1.011 8 1.796 1.621 -0.126 0.280 0.571 0.429 O 1.076 ? Z: 6 2.555 1.613 0.441 0.312 0.800 0.600 CB 0.756 Z: 6 3.705 1.406 0.832 0.559 0.600 0.400 CB 1.013 Z: 10 9.838 1.903 0.676 0.663 0.778 0.667 CB 1.136 Using tripeptides from previous cycle as seeds Z: 8 14.858 1.910 0.545 0.860 1.000 1.000 CB 1.399 9 residues pruned to eliminate duplicates Z: 7 9.200 1.858 0.302 0.807 1.000 0.667 O 1.189 7 residues pruned to eliminate duplicates Z: 7 13.068 1.917 0.632 0.824 1.000 0.833 CB 1.288 7 residues pruned to eliminate duplicates Z: 7 10.693 1.937 0.664 0.673 1.000 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 7 6.000 1.679 0.277 0.610 1.000 0.500 CB 1.029 7 residues pruned to eliminate duplicates Z: 7 14.628 1.929 0.679 0.829 1.000 0.833 CB 1.388 8 residues pruned to eliminate duplicates Z: 9 10.639 1.878 0.345 0.786 0.875 0.750 CB 1.324 Z: 7 13.154 1.974 0.594 0.788 0.833 0.167 O 1.590 7 residues pruned to eliminate duplicates Z: 9 9.537 1.869 0.298 0.634 0.875 0.625 O 1.401 9 residues pruned to eliminate duplicates Z: 7 5.856 1.752 0.466 0.667 0.667 0.500 N 1.196 7 residues pruned to eliminate duplicates Z: 8 5.660 1.902 0.632 0.728 0.571 0.429 CB 0.983 8 residues pruned to eliminate duplicates Z: 7 6.086 2.049 0.301 0.692 0.667 0.333 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 2.632 1.614 0.007 0.185 0.800 0.600 N 1.321 6 residues pruned to eliminate duplicates Z: 6 3.465 1.571 -0.102 0.640 0.800 0.600 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 3.607 1.890 -0.094 0.251 0.800 0.200 CB 1.568 6 residues pruned to eliminate duplicates Z: 6 3.265 1.637 0.116 0.443 0.800 0.400 CB 1.060 8 residues pruned to eliminate duplicates Z: 6 2.374 1.077 0.546 0.420 1.000 0.400 N 0.693 4 residues pruned to eliminate duplicates Z: 7 5.117 1.524 0.307 0.721 0.833 0.333 CB 1.031 Z: 7 4.586 1.737 0.322 0.376 0.667 0.333 CB 1.395 6 residues pruned to eliminate duplicates Z: 8 6.249 1.625 0.452 0.370 0.857 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 8 2.401 1.927 0.149 0.290 0.429 0.143 CB 1.211 7 residues pruned to eliminate duplicates Z: 11 12.136 1.752 0.560 0.789 0.900 0.600 CB 1.211 9 residues pruned to eliminate duplicates Z: 10 14.937 1.845 0.732 0.774 1.000 0.556 CB 1.223 11 residues pruned to eliminate duplicates Z: 9 12.187 1.891 0.380 0.712 0.875 0.375 N 1.558 9 residues pruned to eliminate duplicates Z: 10 10.743 1.741 0.652 0.567 0.889 0.333 N 1.313 10 residues pruned to eliminate duplicates Z: 12 11.211 1.805 0.508 0.573 0.727 0.455 N 1.592 12 residues pruned to eliminate duplicates Z: 8 6.327 1.767 0.221 0.564 1.000 0.429 CB 1.041 Z: 8 13.454 1.753 0.936 0.779 1.000 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 7 8.073 1.804 0.771 0.726 0.833 0.500 O 1.009 6 residues pruned to eliminate duplicates Z: 9 6.242 1.621 0.729 0.429 0.625 0.250 CB 1.357 9 residues pruned to eliminate duplicates Z: 10 9.756 1.784 0.755 0.426 1.000 0.444 CB 1.122 9 residues pruned to eliminate duplicates Z: 8 5.927 1.724 0.836 0.443 0.714 0.286 CB 1.051 8 residues pruned to eliminate duplicates Z: 13 7.945 1.820 0.452 0.259 0.833 0.333 N 1.372 23 residues pruned to eliminate duplicates Z: 8 6.366 1.537 0.513 0.800 0.857 0.714 CB 0.929 8 residues pruned to eliminate duplicates Z: 8 5.880 1.922 0.390 0.291 0.714 0.571 N 1.473 8 residues pruned to eliminate duplicates Z: 13 6.014 1.800 0.337 0.321 0.833 0.583 CB 1.054 13 residues pruned to eliminate duplicates Z: 12 7.774 1.873 0.205 0.263 0.909 0.364 N 1.498 12 residues pruned to eliminate duplicates Z: 11 7.319 1.881 0.448 0.311 0.700 0.300 N 1.497 11 residues pruned to eliminate duplicates Z: 12 10.462 1.932 0.477 0.321 0.909 0.636 N 1.481 11 residues pruned to eliminate duplicates Z: 6 10.676 1.705 0.515 0.869 1.000 1.000 N 1.351 Z: 6 6.795 1.616 0.229 0.836 1.000 0.600 N 1.145 6 residues pruned to eliminate duplicates Z: 7 8.511 1.648 0.232 0.790 1.000 0.500 CB 1.326 7 residues pruned to eliminate duplicates Z: 6 7.085 1.638 0.203 0.832 1.000 0.800 CB 1.207 6 residues pruned to eliminate duplicates Z: 8 5.717 1.445 0.293 0.669 0.857 0.429 N 1.154 5 residues pruned to eliminate duplicates Z: 6 2.062 1.661 -0.213 0.422 0.600 0.000 N 1.275 5 residues pruned to eliminate duplicates Z: 8 4.632 1.216 0.515 0.649 0.857 0.286 CA 0.965 8 residues pruned to eliminate duplicates Z: 7 8.287 1.621 0.397 0.706 1.000 0.333 N 1.239 6 residues pruned to eliminate duplicates Z: 9 4.166 1.349 0.600 0.666 0.750 0.625 CB 0.780 8 residues pruned to eliminate duplicates Z: 7 5.053 1.461 0.460 0.662 0.833 0.333 N 0.999 Z: 9 9.225 1.549 0.621 0.518 1.000 0.625 O 1.276 6 residues pruned to eliminate duplicates Z: 7 9.600 1.736 0.554 0.509 1.000 0.833 N 1.440 7 residues pruned to eliminate duplicates Z: 8 6.167 1.625 0.361 0.312 1.000 0.571 O 1.298 8 residues pruned to eliminate duplicates Z: 9 5.018 1.541 0.345 0.305 0.875 0.000 O 1.215 9 residues pruned to eliminate duplicates Z: 7 7.434 1.842 0.120 0.437 1.000 0.167 N 1.570 Z: 9 8.469 1.590 0.681 0.780 0.875 0.750 CB 1.000 Z: 11 13.934 1.779 0.532 0.858 1.000 0.900 N 1.191 32 residues pruned to eliminate duplicates Z: 10 9.846 1.519 0.731 0.851 0.889 0.444 N 1.039 10 residues pruned to eliminate duplicates Z: 11 12.431 1.769 0.380 0.800 1.000 0.600 N 1.238 11 residues pruned to eliminate duplicates Z: 6 4.064 1.871 0.138 0.493 0.600 0.200 N 1.433 6 residues pruned to eliminate duplicates Z: 12 10.538 1.856 0.745 0.401 0.909 0.364 N 1.197 12 residues pruned to eliminate duplicates Z: 11 13.212 1.857 0.509 0.671 1.000 0.500 N 1.274 9 residues pruned to eliminate duplicates Z: 15 18.093 1.821 0.442 0.816 1.000 0.857 CB 1.399 15 residues pruned to eliminate duplicates Z: 11 6.367 1.671 0.203 0.499 0.800 0.400 CB 1.254 11 residues pruned to eliminate duplicates Z: 7 7.709 1.770 0.407 0.665 0.833 0.500 CB 1.302 7 residues pruned to eliminate duplicates Z: 9 11.009 1.731 0.503 0.723 0.875 0.625 N 1.398 8 residues pruned to eliminate duplicates Z: 10 14.675 1.963 0.470 0.684 0.889 0.778 O 1.611 21 residues pruned to eliminate duplicates Z: 10 16.768 2.000 0.513 0.765 1.000 0.556 CB 1.461 10 residues pruned to eliminate duplicates Z: 10 17.230 1.987 0.675 0.701 0.889 0.444 CB 1.617 10 residues pruned to eliminate duplicates Z: 10 15.359 1.986 0.610 0.583 0.889 0.333 N 1.664 10 residues pruned to eliminate duplicates Z: 9 6.310 1.869 0.375 0.269 0.750 0.250 CB 1.505 9 residues pruned to eliminate duplicates Z: 10 12.740 1.920 0.865 0.504 0.778 0.222 N 1.518 9 residues pruned to eliminate duplicates Z: 9 11.067 1.823 0.230 0.786 1.000 0.500 CB 1.358 9 residues pruned to eliminate duplicates Z: 8 8.091 1.944 0.625 0.553 0.571 0.429 CB 1.609 7 residues pruned to eliminate duplicates Z: 8 9.294 1.678 0.736 0.664 1.000 0.571 CB 1.036 8 residues pruned to eliminate duplicates Z: 9 7.917 1.688 0.545 0.616 0.750 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 12 8.872 2.049 0.149 0.401 0.818 0.364 CB 1.541 Z: 6 5.423 1.613 0.473 0.317 1.000 0.600 N 1.249 6 residues pruned to eliminate duplicates Z: 14 12.285 1.969 0.375 0.458 0.846 0.462 CB 1.553 42 residues pruned to eliminate duplicates Z: 6 5.165 1.625 0.473 0.432 0.800 0.200 CB 1.294 6 residues pruned to eliminate duplicates Z: 15 9.891 1.836 0.254 0.431 0.929 0.357 CB 1.329 15 residues pruned to eliminate duplicates Z: 11 11.968 1.855 0.407 0.568 1.000 0.500 N 1.358 Z: 11 8.855 1.803 0.601 0.726 0.700 0.500 N 1.130 9 residues pruned to eliminate duplicates Z: 11 8.672 1.727 0.426 0.610 0.800 0.400 N 1.254 11 residues pruned to eliminate duplicates Z: 11 6.685 1.698 0.426 0.609 0.700 0.700 N 1.125 11 residues pruned to eliminate duplicates Z: 6 5.741 1.636 0.810 0.606 0.800 0.200 CB 0.980 5 residues pruned to eliminate duplicates Z: 10 7.943 1.704 0.482 0.760 0.778 0.444 CB 1.070 10 residues pruned to eliminate duplicates Z: 10 5.082 1.890 0.209 0.202 0.778 0.333 CB 1.357 10 residues pruned to eliminate duplicates Z: 7 3.379 1.774 -0.170 0.296 0.833 0.167 O 1.412 7 residues pruned to eliminate duplicates Z: 8 4.022 1.925 0.703 0.288 0.571 0.143 CB 1.030 8 residues pruned to eliminate duplicates Z: 11 6.193 1.913 -0.121 0.462 0.900 0.600 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 12.177 1.890 0.262 0.686 0.909 0.545 CB 1.428 12 residues pruned to eliminate duplicates Z: 13 7.805 1.784 0.279 0.592 0.750 0.583 CB 1.206 13 residues pruned to eliminate duplicates Z: 6 11.224 2.117 0.196 0.672 1.000 0.600 O 1.692 7 residues pruned to eliminate duplicates Z: 12 4.342 1.845 -0.115 0.318 0.909 0.455 CB 1.078 12 residues pruned to eliminate duplicates Z: 8 8.135 1.855 0.296 0.656 0.857 0.429 CB 1.290 8 residues pruned to eliminate duplicates Z: 9 5.682 1.764 0.397 0.424 0.750 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 9 6.911 1.579 0.190 0.822 1.000 0.625 CB 0.983 9 residues pruned to eliminate duplicates Z: 9 6.481 1.786 0.394 0.340 0.875 0.625 CB 1.253 9 residues pruned to eliminate duplicates Z: 17 8.081 1.797 0.494 0.176 0.812 0.562 CB 1.370 38 residues pruned to eliminate duplicates Z: 6 6.540 1.785 0.353 0.389 1.000 0.600 N 1.361 6 residues pruned to eliminate duplicates Z: 21 9.373 1.658 0.515 0.258 0.850 0.550 N 1.294 21 residues pruned to eliminate duplicates Z: 12 7.586 1.789 0.572 0.228 0.818 0.545 CB 1.366 13 residues pruned to eliminate duplicates Z: 11 9.474 1.792 0.587 0.514 0.800 0.400 N 1.298 31 residues pruned to eliminate duplicates Z: 13 11.388 1.821 0.284 0.622 0.917 0.667 CB 1.367 11 residues pruned to eliminate duplicates Z: 10 9.104 1.761 0.315 0.645 0.778 0.444 O 1.471 18 residues pruned to eliminate duplicates Z: 13 9.235 1.896 0.482 0.284 0.750 0.500 N 1.614 13 residues pruned to eliminate duplicates Z: 10 7.763 1.922 0.223 0.404 0.778 0.222 N 1.565 10 residues pruned to eliminate duplicates Z: 15 11.585 1.849 0.591 0.420 0.786 0.500 CB 1.456 18 residues pruned to eliminate duplicates Z: 11 11.259 1.760 0.355 0.801 1.000 0.700 O 1.148 9 residues pruned to eliminate duplicates Z: 8 12.150 1.823 0.532 0.757 0.857 0.857 CB 1.526 9 residues pruned to eliminate duplicates Z: 11 9.681 1.726 0.166 0.853 1.000 0.800 CB 1.125 10 residues pruned to eliminate duplicates Z: 9 7.087 1.851 0.191 0.787 0.750 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 11 12.801 2.034 0.159 0.528 1.000 0.400 CB 1.670 15 residues pruned to eliminate duplicates Z: 6 2.143 1.441 0.326 0.392 0.600 0.400 CB 0.937 6 residues pruned to eliminate duplicates Z: 6 4.354 1.685 0.277 0.328 0.800 0.200 CB 1.366 6 residues pruned to eliminate duplicates Z: 6 6.128 1.857 0.418 0.347 0.800 0.200 N 1.536 6 residues pruned to eliminate duplicates Z: 9 11.188 2.038 0.302 0.634 0.750 0.500 CB 1.754 9 residues pruned to eliminate duplicates Z: 10 9.774 1.990 0.444 0.449 0.778 0.444 O 1.537 10 residues pruned to eliminate duplicates Z: 11 9.361 1.883 0.229 0.544 0.900 0.400 CB 1.361 8 residues pruned to eliminate duplicates Z: 9 12.771 1.826 0.779 0.776 0.875 0.625 O 1.245 12 residues pruned to eliminate duplicates Z: 8 12.969 2.029 0.268 0.672 1.000 0.429 CB 1.625 8 residues pruned to eliminate duplicates Z: 16 12.263 1.835 0.444 0.491 0.933 0.667 CB 1.292 14 residues pruned to eliminate duplicates Z: 11 15.893 1.833 0.633 0.801 1.000 0.700 CB 1.291 11 residues pruned to eliminate duplicates Z: 11 13.300 1.797 0.348 0.720 1.000 0.600 CB 1.424 11 residues pruned to eliminate duplicates Z: 14 8.686 1.776 0.367 0.512 0.923 0.308 CB 1.063 14 residues pruned to eliminate duplicates Z: 12 11.306 1.878 0.602 0.552 0.818 0.364 CB 1.317 12 residues pruned to eliminate duplicates Z: 9 7.614 1.840 0.432 0.707 0.875 0.750 CB 0.967 9 residues pruned to eliminate duplicates Z: 10 10.672 1.872 0.379 0.812 0.889 0.667 CB 1.182 9 residues pruned to eliminate duplicates Z: 9 10.056 1.856 0.246 0.829 0.875 0.875 CB 1.323 9 residues pruned to eliminate duplicates Z: 13 7.792 1.839 0.247 0.514 0.833 0.500 CB 1.160 12 residues pruned to eliminate duplicates Z: 15 11.723 1.755 0.394 0.846 0.929 0.786 CB 1.025 11 residues pruned to eliminate duplicates Z: 11 8.674 1.889 0.294 0.742 0.800 0.600 CB 1.130 11 residues pruned to eliminate duplicates Z: 9 5.729 1.721 0.169 0.540 0.750 0.375 CB 1.290 9 residues pruned to eliminate duplicates Z: 7 4.495 1.751 0.133 0.396 0.833 0.333 O 1.240 7 residues pruned to eliminate duplicates Z: 7 6.440 1.825 0.577 0.655 0.833 0.333 CB 0.949 16 residues pruned to eliminate duplicates Z: 15 11.942 1.767 0.548 0.846 0.857 0.714 CB 1.011 13 residues pruned to eliminate duplicates Z: 8 4.135 1.789 -0.091 0.774 1.000 0.857 CB 0.755 8 residues pruned to eliminate duplicates Z: 15 12.979 1.874 0.611 0.823 0.929 0.786 CB 0.935 15 residues pruned to eliminate duplicates Z: 11 9.017 1.784 0.502 0.755 0.900 0.800 CB 0.942 11 residues pruned to eliminate duplicates Z: 10 12.434 1.782 0.672 0.565 0.889 0.556 O 1.470 15 residues pruned to eliminate duplicates Z: 7 13.479 1.734 0.568 0.877 1.000 1.000 N 1.469 7 residues pruned to eliminate duplicates Z: 11 8.800 1.724 0.506 0.444 0.800 0.300 O 1.418 12 residues pruned to eliminate duplicates Z: 6 7.430 1.820 0.346 0.718 0.800 0.200 CB 1.392 6 residues pruned to eliminate duplicates Z: 12 3.400 1.741 0.152 0.348 0.545 0.182 CB 1.105 12 residues pruned to eliminate duplicates Z: 8 8.659 1.877 0.623 0.342 0.857 0.286 CB 1.489 8 residues pruned to eliminate duplicates Z: 9 5.310 1.817 0.620 0.260 0.625 0.375 CB 1.343 9 residues pruned to eliminate duplicates Z: 7 6.486 1.919 0.641 0.367 0.667 0.500 CB 1.454 7 residues pruned to eliminate duplicates Z: 8 6.280 1.859 0.580 0.434 0.714 0.571 CB 1.212 Z: 9 4.264 1.383 0.332 0.517 0.875 0.250 N 0.919 Z: 6 3.034 1.456 0.696 0.308 0.600 0.200 O 1.134 6 residues pruned to eliminate duplicates Z: 15 5.302 1.647 0.441 0.249 0.714 0.286 N 1.116 11 residues pruned to eliminate duplicates Z: 6 2.179 1.433 0.871 0.351 0.400 0.000 N 1.068 Z: 6 3.340 1.698 0.100 0.176 0.800 0.600 CB 1.480 6 residues pruned to eliminate duplicates Z: 12 6.399 1.920 -0.069 0.402 0.818 0.182 CB 1.461 12 residues pruned to eliminate duplicates Z: 19 8.073 1.885 -0.013 0.294 0.833 0.167 N 1.546 19 residues pruned to eliminate duplicates Z: 27 12.088 1.850 0.100 0.402 0.846 0.423 CB 1.527 36 residues pruned to eliminate duplicates Z: 8 12.641 2.068 0.178 0.692 1.000 0.714 CB 1.645 8 residues pruned to eliminate duplicates Z: 11 11.329 2.090 0.152 0.502 0.900 0.200 CB 1.651 11 residues pruned to eliminate duplicates Z: 19 10.741 1.952 0.063 0.401 0.833 0.389 CB 1.625 19 residues pruned to eliminate duplicates Z: 21 12.080 1.939 0.174 0.402 0.800 0.450 CB 1.645 21 residues pruned to eliminate duplicates Z: 7 8.188 1.865 0.313 0.661 0.833 0.333 CB 1.411 7 residues pruned to eliminate duplicates Z: 21 11.647 1.912 0.160 0.443 0.850 0.500 CB 1.466 26 residues pruned to eliminate duplicates Z: 8 4.428 1.717 -0.049 0.490 0.857 0.571 CB 1.209 8 residues pruned to eliminate duplicates Z: 20 11.419 1.840 0.118 0.530 0.895 0.579 CB 1.382 20 residues pruned to eliminate duplicates Z: 26 15.587 1.936 0.147 0.499 0.920 0.520 CB 1.527 26 residues pruned to eliminate duplicates Z: 11 8.043 1.561 0.288 0.520 1.000 0.400 N 1.240 11 residues pruned to eliminate duplicates Z: 17 12.822 1.962 0.064 0.497 1.000 0.438 CB 1.541 17 residues pruned to eliminate duplicates Z: 8 6.263 1.870 0.267 0.426 0.714 0.571 O 1.511 8 residues pruned to eliminate duplicates Z: 7 7.251 1.795 0.932 0.436 0.833 0.333 N 1.095 7 residues pruned to eliminate duplicates Z: 8 12.772 1.861 0.547 0.558 1.000 0.286 N 1.585 8 residues pruned to eliminate duplicates 286 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 7 E: 6 F: 6 G: 6 H: 7 I: 9 J: 10 K: 10 L: 12 M: 9 N: 10 O: 10 P: 16 Q: 13 R: 18 S: 11 T: 23 U: 16 V: 15 W: 9 X: 31 Y: 8 CC for partial structure against native data = 16.77 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.427, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.645 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.654 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.661 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.565, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2520 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 627 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.924 1.578 0.581 0.424 0.571 0.286 O 1.127 B: 7 8.443 1.894 0.527 0.625 0.833 0.833 CB 1.271 C: 6 2.879 1.843 -0.120 0.755 0.800 0.800 CB 0.790 D: 7 5.979 1.725 0.228 0.749 0.833 0.833 CB 1.107 E: 10 15.053 1.929 0.335 0.753 1.000 0.556 CB 1.556 F: 6 5.275 1.660 0.090 0.548 1.000 0.400 N 1.244 G: 8 9.919 1.814 0.451 0.746 0.857 0.429 O 1.334 H: 8 9.571 1.979 0.158 0.735 1.000 0.714 O 1.279 I: 7 4.110 1.740 0.112 0.539 0.833 0.667 CB 1.001 J: 7 2.283 1.816 0.442 0.273 0.667 0.500 CB 0.691 K: 8 4.861 1.575 0.250 0.789 0.714 0.714 N 1.013 L: 6 8.346 1.977 0.277 0.579 0.800 0.400 N 1.713 M: 7 7.435 1.851 0.118 0.661 1.000 0.667 CB 1.264 N: 7 4.189 1.496 0.668 0.532 0.667 0.667 N 0.996 O: 9 3.002 1.435 0.398 0.353 0.750 0.500 O 0.827 P: 14 5.512 1.828 0.254 0.320 0.769 0.385 CB 1.058 7 residues pruned to eliminate duplicates Q: 7 8.326 1.759 0.599 0.590 0.833 0.500 CB 1.332 14 residues pruned to eliminate duplicates R: 6 3.011 1.738 0.080 0.555 0.600 0.600 CB 1.134 S: 7 3.923 1.330 0.777 0.327 0.833 0.667 CA 0.984 T: 6 4.455 1.571 0.417 0.405 0.800 0.600 N 1.236 U: 8 4.781 1.531 0.195 0.832 0.857 0.857 N 0.865 8 residues pruned to eliminate duplicates V: 12 5.866 1.576 0.408 0.214 0.909 0.455 CB 1.229 W: 6 3.914 1.579 -0.006 0.370 1.000 0.800 CB 1.283 6 residues pruned to eliminate duplicates X: 6 5.444 1.703 0.175 0.790 1.000 0.800 CB 0.943 Y: 14 6.522 1.714 0.478 0.396 0.615 0.231 CB 1.295 14 residues pruned to eliminate duplicates Z: 7 5.737 1.716 0.237 0.666 0.833 0.667 CB 1.136 7 residues pruned to eliminate duplicates Z: 12 7.653 1.809 0.464 0.408 0.727 0.545 CB 1.319 Z: 7 5.345 1.764 0.594 0.548 0.667 0.500 N 1.111 Z: 6 3.950 1.655 0.163 0.432 0.800 0.400 N 1.230 Z: 9 8.847 1.732 0.447 0.811 0.875 0.750 CB 1.088 Z: 7 4.230 1.828 0.190 0.705 0.667 0.500 CB 0.988 Z: 6 4.364 1.885 0.481 0.228 0.800 0.400 CB 1.201 Z: 8 14.193 2.003 0.457 0.746 1.000 0.714 O 1.475 27 residues pruned to eliminate duplicates Z: 6 2.063 1.401 0.671 0.100 0.600 0.600 CB 1.095 Z: 9 9.698 1.843 0.596 0.562 0.750 0.500 O 1.463 Z: 8 2.428 1.762 0.153 0.203 0.714 0.429 CB 0.900 Z: 6 6.612 1.908 0.346 0.587 0.800 0.400 CB 1.325 Z: 6 4.860 1.902 0.420 0.511 0.600 0.400 N 1.326 Z: 6 5.259 1.626 0.077 0.623 1.000 0.600 O 1.196 Z: 6 3.723 1.683 0.362 0.314 0.800 0.400 CB 1.115 Z: 10 10.665 1.855 0.292 0.587 0.889 0.444 CB 1.535 Z: 16 7.242 1.686 0.367 0.283 0.733 0.400 CB 1.413 Z: 16 10.933 1.739 0.191 0.856 1.000 0.933 CB 1.005 Z: 8 10.211 1.682 0.342 0.857 1.000 0.714 N 1.260 Z: 11 3.953 1.700 0.005 0.473 0.800 0.500 CB 0.940 Z: 7 3.162 1.319 1.007 0.405 0.667 0.333 CB 0.809 Z: 7 3.849 1.487 0.492 0.411 0.833 0.667 CB 0.933 Z: 6 8.909 1.920 0.761 0.424 0.800 0.800 O 1.595 Z: 6 3.262 1.603 0.211 0.686 0.600 0.400 O 1.056 6 residues pruned to eliminate duplicates Z: 9 8.946 1.526 0.520 0.891 1.000 0.750 CB 0.980 Z: 11 3.875 1.335 0.217 0.367 0.800 0.300 CB 1.087 Z: 7 3.752 1.558 0.261 0.250 0.833 0.833 O 1.248 Z: 10 5.724 1.487 0.463 0.408 0.889 0.333 CB 1.086 Z: 6 2.829 1.636 0.641 0.350 0.600 0.400 CB 0.924 Z: 6 5.994 1.754 0.222 0.822 0.800 0.800 CB 1.182 6 residues pruned to eliminate duplicates Z: 8 5.853 2.023 0.327 0.738 0.714 0.571 CB 0.932 Z: 7 6.349 1.576 0.470 0.477 0.833 0.333 N 1.374 Z: 8 6.972 1.511 0.600 0.711 0.857 0.857 N 1.051 Z: 8 4.603 1.632 0.711 0.428 1.000 0.429 CB 0.672 Z: 7 6.664 1.834 -0.085 0.758 0.833 0.500 N 1.547 Z: 6 2.370 1.449 0.436 0.293 0.800 0.400 CB 0.803 Z: 8 2.849 1.553 0.196 0.071 0.857 0.429 CB 1.183 3 residues pruned to eliminate duplicates Z: 6 3.044 1.573 0.219 0.335 0.600 0.400 CB 1.415 Z: 11 14.982 1.895 0.557 0.833 1.000 0.700 CB 1.204 Z: 7 2.786 1.318 0.486 0.448 0.667 0.500 N 0.919 Z: 7 6.951 1.679 0.482 0.743 0.833 0.667 CB 1.101 Z: 11 5.816 1.830 0.112 0.300 0.800 0.600 CB 1.412 Z: 6 4.700 1.463 0.622 0.860 0.800 0.800 N 0.814 Z: 6 4.770 1.711 0.245 0.596 0.800 0.600 CB 1.142 6 residues pruned to eliminate duplicates Z: 8 4.601 1.547 0.227 0.784 1.000 0.857 CB 0.714 Z: 7 9.836 1.669 0.744 0.747 0.833 0.500 CB 1.327 7 residues pruned to eliminate duplicates Z: 7 2.639 1.604 0.027 0.525 0.667 0.333 O 0.957 Z: 7 7.545 1.591 0.442 0.525 1.000 0.500 N 1.311 Z: 6 2.359 1.424 0.376 0.300 0.600 0.400 CB 1.122 Z: 9 4.788 1.602 0.492 0.315 0.750 0.250 CB 1.158 6 1.726 1.593 -0.047 0.264 0.600 0.200 CB 1.109 ? Z: 6 3.149 1.567 0.331 0.570 0.600 0.200 CB 1.051 Z: 9 8.910 1.853 0.149 0.659 1.000 0.750 CB 1.277 Z: 6 2.201 1.199 0.562 0.294 0.800 0.400 N 0.827 Z: 9 5.369 1.634 0.292 0.674 0.750 0.625 CB 1.021 9 residues pruned to eliminate duplicates 7 1.503 1.417 0.073 0.181 0.667 0.167 CB 0.888 ? Z: 8 3.404 1.513 0.137 0.380 0.714 0.429 CB 1.190 Z: 12 6.524 1.789 0.354 0.321 0.818 0.545 N 1.209 Z: 9 10.756 1.818 0.654 0.436 1.000 0.625 CB 1.350 Z: 6 2.014 1.362 0.399 0.494 0.600 0.400 CB 0.793 Z: 14 9.173 1.729 0.474 0.779 0.923 0.692 CB 0.846 8 residues pruned to eliminate duplicates Z: 23 8.404 1.687 0.225 0.453 0.773 0.455 CB 1.177 6 residues pruned to eliminate duplicates Z: 13 12.172 1.756 0.449 0.839 0.917 0.667 CB 1.125 Z: 16 15.867 1.868 0.756 0.349 0.933 0.467 N 1.577 Z: 7 3.526 1.477 0.853 0.313 0.667 0.333 N 0.970 Z: 9 7.219 1.832 0.446 0.599 0.875 0.625 CB 1.003 6 1.591 1.660 -0.035 0.174 0.600 0.200 CB 1.098 ? Z: 11 3.192 1.475 0.211 0.290 0.600 0.300 O 1.192 Z: 18 5.725 1.627 0.081 0.415 0.824 0.529 CB 1.048 Z: 6 4.220 1.509 0.348 0.465 0.800 0.400 O 1.201 Z: 7 3.842 1.605 0.625 0.386 0.667 0.500 CB 1.018 Z: 13 5.432 1.437 0.077 0.643 0.917 0.667 O 0.967 Z: 10 3.431 1.437 0.429 0.347 0.667 0.000 CB 0.986 Z: 7 4.807 1.521 0.282 0.720 0.833 0.667 CB 0.990 7 residues pruned to eliminate duplicates Z: 7 5.716 1.591 0.456 0.682 0.667 0.333 CB 1.278 Z: 8 6.269 1.426 0.792 0.782 0.714 0.571 CB 1.013 Z: 8 9.532 1.615 0.593 0.731 0.857 0.714 CB 1.327 7 residues pruned to eliminate duplicates Z: 7 3.018 1.343 0.688 0.514 0.667 0.500 N 0.804 6 1.761 1.455 0.104 0.512 0.800 0.400 CB 0.605 ? Z: 14 10.563 1.723 0.641 0.325 0.923 0.615 N 1.361 21 residues pruned to eliminate duplicates Z: 10 3.981 1.566 0.162 0.292 0.889 0.444 CB 1.036 Z: 9 8.425 1.725 0.694 0.760 0.625 0.500 O 1.295 8 residues pruned to eliminate duplicates Z: 8 9.006 1.706 0.478 0.718 1.000 1.000 CB 1.109 Z: 10 8.633 1.874 0.632 0.611 0.889 0.556 CB 0.952 8 residues pruned to eliminate duplicates 6 1.970 1.450 0.022 0.340 1.000 0.400 CB 0.708 ? Z: 7 3.564 1.816 0.064 0.300 0.667 0.333 N 1.413 Z: 6 4.636 1.340 0.290 0.689 1.000 0.800 CB 1.009 Z: 6 2.909 1.430 1.077 0.305 0.600 0.600 CB 0.906 Z: 9 4.037 1.382 0.795 0.185 0.750 0.625 CB 1.119 Z: 7 2.610 1.550 0.015 0.322 0.833 0.333 N 0.990 Z: 6 2.696 1.421 0.276 0.352 0.800 0.800 CB 0.975 Z: 8 3.243 1.530 0.697 0.214 0.714 0.571 CB 0.926 Z: 11 2.191 1.177 0.573 0.259 0.700 0.300 CB 0.705 6 1.265 1.196 0.485 0.188 0.800 0.000 CB 0.579 ? Z: 11 7.603 1.759 0.488 0.387 0.700 0.500 CB 1.480 11 residues pruned to eliminate duplicates 8 1.963 1.755 0.233 0.195 0.857 0.286 CB 0.576 ? Z: 8 2.708 1.361 0.358 0.198 0.714 0.143 O 1.112 Z: 7 5.863 1.754 0.095 0.824 1.000 0.667 CB 0.941 7 residues pruned to eliminate duplicates Z: 6 2.842 1.440 0.572 0.334 0.800 0.600 O 0.841 Z: 8 6.794 1.605 0.376 0.738 0.857 0.571 N 1.096 Z: 7 4.068 1.521 0.505 0.407 0.833 0.833 CB 0.960 Z: 6 2.661 1.736 0.207 0.378 0.600 0.400 CB 1.078 Z: 7 6.835 1.525 0.789 0.652 0.833 0.667 CB 1.066 Z: 6 2.525 1.633 0.180 0.574 0.600 0.600 CB 0.909 Z: 9 4.015 1.660 1.096 0.186 0.625 0.250 N 0.952 Z: 6 2.656 1.531 0.322 0.351 0.800 0.400 CB 0.862 Z: 6 2.708 1.361 0.829 0.222 0.600 0.400 N 1.123 Z: 9 2.820 1.585 0.111 0.193 0.750 0.375 CB 1.089 Z: 12 4.507 1.715 0.227 0.271 0.636 0.273 CB 1.316 Z: 9 4.385 1.561 0.512 0.403 0.750 0.500 CB 0.970 Z: 10 6.546 1.601 0.413 0.850 1.000 0.889 CB 0.715 Z: 7 4.745 1.580 0.522 0.380 0.833 0.833 CB 1.098 6 1.505 1.552 0.311 0.602 0.600 0.400 CB 0.501 ? 6 0.508 1.499 0.186 0.119 0.200 0.200 N 1.031 ? Z: 6 3.293 1.468 0.127 0.535 1.000 0.600 CB 0.860 Z: 7 6.268 1.383 0.300 0.700 1.000 0.500 CB 1.186 Z: 16 3.625 1.467 0.467 0.193 0.667 0.533 CB 0.942 Z: 14 4.357 1.493 0.494 0.319 0.538 0.385 CB 1.228 Z: 8 4.073 1.406 0.554 0.476 0.714 0.429 CB 1.010 Z: 6 2.309 1.868 0.112 0.241 1.000 0.800 CB 0.670 6 residues pruned to eliminate duplicates Z: 6 4.759 1.381 0.783 0.668 0.800 0.400 N 0.925 Z: 9 5.495 1.600 0.574 0.219 0.875 0.375 N 1.226 7 residues pruned to eliminate duplicates Z: 8 4.033 1.514 0.121 0.561 0.714 0.714 CB 1.185 Z: 6 2.559 1.321 0.646 0.460 0.600 0.600 O 0.914 Z: 12 8.167 1.720 0.390 0.424 0.909 0.636 N 1.225 8 residues pruned to eliminate duplicates Z: 7 2.729 1.698 0.210 0.442 0.667 0.500 CB 0.863 Z: 7 4.253 1.447 0.154 0.438 1.000 0.667 O 1.109 Z: 10 4.279 1.768 0.358 0.269 0.778 0.556 CB 0.993 Z: 6 4.068 1.676 0.352 0.361 0.800 0.400 CB 1.166 Z: 6 4.203 1.594 0.314 0.476 0.800 0.800 N 1.150 Z: 6 5.163 1.606 0.260 0.707 0.800 0.600 CB 1.181 Z: 10 3.033 1.380 0.171 0.273 0.778 0.333 N 1.041 Z: 8 4.872 1.388 0.709 0.383 0.714 0.286 CB 1.232 Z: 7 2.654 1.490 0.542 0.354 0.667 0.500 CB 0.829 7 1.786 1.285 0.632 0.248 0.500 0.333 O 0.930 ? 6 1.285 1.484 0.558 0.409 0.800 0.600 CB 0.342 ? Z: 6 3.491 1.843 0.587 0.294 0.600 0.400 CB 1.120 Z: 6 6.517 1.540 0.850 0.688 0.800 0.400 O 1.077 Z: 12 4.502 1.315 0.528 0.280 0.818 0.455 O 1.058 Z: 9 4.532 1.386 0.096 0.532 1.000 0.875 CB 1.021 11 residues pruned to eliminate duplicates Z: 11 3.149 1.432 0.396 0.107 0.800 0.400 N 1.025 Z: 10 2.931 1.580 0.424 0.195 0.556 0.333 CB 1.125 Z: 15 6.992 1.558 0.481 0.271 0.929 0.429 CB 1.131 15 residues pruned to eliminate duplicates 6 0.922 1.120 -0.038 0.296 0.600 0.400 N 0.802 ? Z: 12 2.810 1.488 0.072 0.084 0.727 0.273 N 1.250 Z: 7 9.684 1.699 0.410 0.878 1.000 1.000 O 1.198 7 residues pruned to eliminate duplicates Z: 6 2.622 1.529 0.595 0.288 0.600 0.400 O 1.018 Z: 8 8.642 1.503 0.360 0.787 1.000 0.857 O 1.241 Z: 9 4.988 1.754 0.140 0.308 1.000 0.500 CB 1.092 Z: 7 3.266 1.421 0.626 0.243 0.667 0.333 N 1.166 Z: 10 3.463 1.453 0.195 0.296 0.667 0.444 O 1.254 10 residues pruned to eliminate duplicates Z: 6 3.628 1.485 0.521 0.406 0.800 0.400 N 0.991 Z: 8 2.680 1.427 0.267 0.327 0.571 0.429 CB 1.186 Z: 6 2.542 1.768 0.501 0.393 0.400 0.400 CB 1.200 Z: 9 5.394 1.411 0.773 0.329 0.750 0.375 O 1.226 Z: 6 2.457 1.413 0.244 0.296 0.800 0.600 O 0.982 Using tripeptides from previous cycle as seeds Z: 9 5.290 1.731 0.203 0.337 0.750 0.250 CB 1.430 Z: 8 3.749 1.874 0.211 0.245 0.571 0.429 N 1.465 6 residues pruned to eliminate duplicates Z: 6 4.133 1.767 0.112 0.330 1.000 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 6 9.858 1.956 0.546 0.447 1.000 0.600 CB 1.540 6 residues pruned to eliminate duplicates Z: 6 7.573 1.614 0.573 0.846 1.000 0.600 N 0.991 6 residues pruned to eliminate duplicates Z: 7 9.068 1.615 0.713 0.868 1.000 0.833 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 9.085 1.605 0.900 0.877 1.000 1.000 CB 0.968 6 residues pruned to eliminate duplicates Z: 6 4.807 1.463 0.299 0.763 1.000 1.000 CB 0.895 Z: 6 6.370 1.647 0.090 0.782 1.000 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 6 4.770 1.668 0.080 0.692 0.800 0.400 O 1.242 5 residues pruned to eliminate duplicates Z: 7 10.187 1.884 0.573 0.825 0.833 0.500 CB 1.271 Z: 7 11.856 1.830 0.744 0.794 1.000 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 13.653 1.863 0.610 0.833 1.000 1.000 CB 1.527 6 residues pruned to eliminate duplicates Z: 6 14.718 1.924 0.680 0.870 1.000 1.000 CB 1.487 6 residues pruned to eliminate duplicates Z: 7 7.589 1.735 0.517 0.743 0.833 0.500 CB 1.137 7 residues pruned to eliminate duplicates Z: 10 5.888 1.912 0.240 0.302 0.667 0.444 N 1.548 Z: 6 11.716 1.993 0.298 0.857 1.000 0.800 CB 1.492 10 residues pruned to eliminate duplicates Z: 7 10.581 1.980 0.475 0.687 0.833 0.500 N 1.495 7 residues pruned to eliminate duplicates Z: 9 12.983 1.897 0.464 0.780 0.875 0.500 CB 1.475 6 residues pruned to eliminate duplicates Z: 9 13.040 1.832 0.589 0.878 0.875 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 10 7.944 1.743 0.587 0.765 0.667 0.556 CB 1.135 10 residues pruned to eliminate duplicates Z: 6 3.963 1.909 0.361 0.553 0.600 0.200 CB 1.079 6 residues pruned to eliminate duplicates Z: 9 5.895 1.652 0.482 0.354 0.875 0.500 CB 1.140 Z: 8 14.616 1.863 0.493 0.803 1.000 0.571 CB 1.525 17 residues pruned to eliminate duplicates Z: 9 18.140 1.951 0.916 0.761 1.000 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 8 13.548 1.906 0.521 0.748 1.000 0.571 CB 1.416 8 residues pruned to eliminate duplicates Z: 9 11.995 1.805 1.007 0.474 0.875 0.625 CB 1.373 9 residues pruned to eliminate duplicates Z: 11 11.530 1.717 0.691 0.626 0.900 0.600 CB 1.240 8 residues pruned to eliminate duplicates Z: 9 12.374 1.845 0.747 0.729 0.875 0.375 CB 1.263 9 residues pruned to eliminate duplicates Z: 7 3.387 1.620 0.563 0.579 0.833 0.500 CB 0.607 7 residues pruned to eliminate duplicates Z: 9 7.420 1.726 0.682 0.486 0.750 0.250 CB 1.222 Z: 7 11.705 1.772 0.762 0.797 0.833 0.667 CB 1.416 25 residues pruned to eliminate duplicates Z: 10 10.362 1.655 0.597 0.612 1.000 0.444 CB 1.175 7 residues pruned to eliminate duplicates Z: 9 11.778 1.814 0.726 0.596 1.000 0.750 CB 1.214 9 residues pruned to eliminate duplicates Z: 8 8.425 1.853 0.857 0.396 0.714 0.286 CB 1.447 8 residues pruned to eliminate duplicates Z: 8 6.182 1.786 0.598 0.223 0.857 0.143 CB 1.320 8 residues pruned to eliminate duplicates Z: 12 9.763 1.828 0.517 0.299 0.909 0.636 N 1.460 11 residues pruned to eliminate duplicates Z: 9 9.127 1.631 0.752 0.628 0.875 0.625 CB 1.144 10 residues pruned to eliminate duplicates Z: 9 4.318 1.657 0.364 0.424 0.750 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 12 7.010 1.769 0.414 0.258 0.818 0.364 N 1.362 12 residues pruned to eliminate duplicates Z: 10 7.351 1.511 0.359 0.643 0.889 0.667 N 1.174 10 residues pruned to eliminate duplicates Z: 9 7.993 2.012 0.253 0.309 0.875 0.375 CB 1.582 9 residues pruned to eliminate duplicates Z: 14 9.295 1.829 0.356 0.361 0.923 0.538 N 1.308 14 residues pruned to eliminate duplicates Z: 11 9.103 1.951 0.410 0.263 0.900 0.400 CB 1.525 11 residues pruned to eliminate duplicates Z: 14 10.260 1.833 0.491 0.271 0.923 0.538 N 1.462 14 residues pruned to eliminate duplicates Z: 6 5.738 1.615 0.396 0.783 0.800 0.800 CB 1.108 Z: 7 6.892 1.500 0.414 0.849 1.000 0.833 CB 0.983 7 residues pruned to eliminate duplicates Z: 7 5.799 1.500 0.163 0.713 1.000 0.667 CB 1.119 6 residues pruned to eliminate duplicates Z: 7 4.821 1.424 0.330 0.715 0.833 0.667 N 1.026 7 residues pruned to eliminate duplicates Z: 6 2.762 1.416 0.130 0.273 1.000 0.400 O 0.999 Z: 8 3.136 1.377 0.181 0.632 1.000 0.286 N 0.644 Z: 6 4.443 1.585 -0.132 0.756 1.000 0.600 CB 1.149 7 residues pruned to eliminate duplicates Z: 8 5.100 1.427 0.608 0.691 0.857 0.429 N 0.823 6 residues pruned to eliminate duplicates Z: 10 4.955 1.276 0.317 0.814 1.000 0.556 CB 0.748 14 residues pruned to eliminate duplicates Z: 10 4.697 1.352 0.258 0.809 1.000 0.667 CB 0.703 10 residues pruned to eliminate duplicates Z: 6 3.129 1.489 -0.190 0.704 0.800 0.400 N 1.205 6 residues pruned to eliminate duplicates Z: 8 7.246 1.605 0.417 0.463 0.857 0.286 N 1.460 Z: 7 6.042 1.679 0.620 0.490 0.667 0.333 N 1.374 7 residues pruned to eliminate duplicates Z: 10 9.363 1.579 0.394 0.583 1.000 0.667 O 1.310 7 residues pruned to eliminate duplicates Z: 8 10.156 1.741 0.398 0.573 1.000 1.000 O 1.471 8 residues pruned to eliminate duplicates Z: 19 7.366 1.452 0.430 0.392 0.722 0.389 C 1.297 14 residues pruned to eliminate duplicates Z: 10 8.016 1.759 0.204 0.706 1.000 0.667 CB 1.045 8 residues pruned to eliminate duplicates Z: 16 16.059 1.763 0.569 0.784 0.933 0.600 CB 1.251 10 residues pruned to eliminate duplicates Z: 16 14.131 1.732 0.563 0.789 0.800 0.667 N 1.307 16 residues pruned to eliminate duplicates Z: 11 11.072 1.708 0.513 0.841 1.000 0.800 N 1.010 Z: 9 12.286 1.782 0.612 0.775 0.875 0.625 N 1.355 9 residues pruned to eliminate duplicates Z: 8 5.519 1.582 0.549 0.328 0.714 0.143 CA 1.439 6 residues pruned to eliminate duplicates Z: 10 13.048 1.740 0.644 0.853 1.000 0.778 N 1.124 23 residues pruned to eliminate duplicates Z: 15 16.950 1.771 0.597 0.779 0.857 0.786 N 1.461 15 residues pruned to eliminate duplicates Z: 11 6.878 1.656 0.273 0.495 0.800 0.300 N 1.296 11 residues pruned to eliminate duplicates Z: 13 8.681 1.806 0.528 0.591 0.667 0.417 N 1.249 13 residues pruned to eliminate duplicates Z: 7 7.209 1.832 0.059 0.698 0.833 0.500 CB 1.519 7 residues pruned to eliminate duplicates Z: 8 7.825 1.810 0.233 0.606 0.857 0.286 CB 1.398 8 residues pruned to eliminate duplicates Z: 16 16.403 1.760 0.518 0.681 1.000 0.533 N 1.343 16 residues pruned to eliminate duplicates Z: 7 14.983 1.834 0.875 0.666 1.000 0.833 O 1.525 Z: 9 9.726 1.667 0.669 0.550 0.875 0.750 O 1.345 6 residues pruned to eliminate duplicates Z: 8 8.842 1.708 0.658 0.542 1.000 0.714 O 1.133 8 residues pruned to eliminate duplicates Z: 10 17.660 2.040 0.571 0.720 0.889 0.444 CB 1.693 21 residues pruned to eliminate duplicates Z: 9 10.943 1.720 0.435 0.719 0.875 0.625 O 1.469 9 residues pruned to eliminate duplicates Z: 11 7.746 1.766 0.235 0.438 0.900 0.600 CB 1.330 11 residues pruned to eliminate duplicates Z: 8 6.759 1.910 0.713 0.367 0.714 0.429 CB 1.261 7 residues pruned to eliminate duplicates Z: 7 9.543 1.817 0.589 0.707 1.000 1.000 CB 1.118 6 residues pruned to eliminate duplicates Z: 11 7.716 1.650 0.740 0.558 0.800 0.500 CB 1.004 11 residues pruned to eliminate duplicates Z: 9 7.671 1.795 0.762 0.593 0.750 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 11 11.932 2.054 0.242 0.528 1.000 0.500 CB 1.439 12 residues pruned to eliminate duplicates Z: 10 6.715 1.679 0.018 0.595 1.000 0.889 O 1.196 10 residues pruned to eliminate duplicates Z: 11 7.067 1.930 0.137 0.537 0.900 0.500 CB 1.092 11 residues pruned to eliminate duplicates Z: 12 8.539 1.981 0.119 0.522 0.909 0.364 CB 1.250 12 residues pruned to eliminate duplicates Z: 23 8.819 1.817 0.292 0.355 0.682 0.273 CB 1.375 23 residues pruned to eliminate duplicates Z: 13 9.590 1.911 0.238 0.418 0.917 0.333 CB 1.390 13 residues pruned to eliminate duplicates Z: 16 8.480 1.813 0.289 0.355 0.800 0.200 CB 1.370 Z: 11 6.869 1.555 0.830 0.577 0.800 0.500 N 0.886 Z: 6 5.311 1.548 0.499 0.695 0.800 0.400 CB 1.070 Z: 10 5.410 1.586 0.457 0.692 0.889 0.333 CB 0.737 7 residues pruned to eliminate duplicates Z: 11 13.532 1.836 0.312 0.868 1.000 0.700 O 1.298 10 residues pruned to eliminate duplicates Z: 8 5.860 1.855 0.182 0.711 0.714 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 7 4.610 1.655 0.323 0.711 0.667 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 6 8.034 1.965 0.410 0.676 0.800 0.600 O 1.378 5 residues pruned to eliminate duplicates Z: 8 8.984 1.950 0.247 0.745 0.857 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 7 14.697 1.963 0.468 0.894 1.000 1.000 N 1.494 7 residues pruned to eliminate duplicates Z: 10 8.453 1.706 0.441 0.541 0.889 0.444 CB 1.239 22 residues pruned to eliminate duplicates Z: 10 4.543 1.503 0.043 0.613 0.889 0.222 CB 0.977 10 residues pruned to eliminate duplicates Z: 20 8.711 1.755 0.380 0.273 0.895 0.474 CB 1.193 20 residues pruned to eliminate duplicates Z: 19 11.668 1.793 0.414 0.347 0.889 0.389 N 1.441 19 residues pruned to eliminate duplicates Z: 8 6.758 1.813 0.511 0.346 0.857 0.571 CB 1.285 8 residues pruned to eliminate duplicates Z: 9 5.967 1.766 0.377 0.376 0.875 0.625 CB 1.131 9 residues pruned to eliminate duplicates Z: 15 6.410 1.679 0.384 0.246 0.786 0.571 CB 1.257 22 residues pruned to eliminate duplicates Z: 20 9.782 1.804 0.278 0.309 0.895 0.368 CB 1.344 20 residues pruned to eliminate duplicates Z: 6 3.571 1.907 0.931 0.275 0.400 0.200 CB 1.398 6 residues pruned to eliminate duplicates Z: 18 11.737 1.816 0.594 0.325 0.824 0.353 N 1.448 18 residues pruned to eliminate duplicates Z: 7 3.826 1.864 0.267 0.342 0.667 0.500 N 1.179 7 residues pruned to eliminate duplicates Z: 7 3.009 1.793 0.134 0.301 0.667 0.000 N 1.132 7 residues pruned to eliminate duplicates Z: 17 12.514 1.819 0.445 0.439 0.875 0.375 N 1.449 17 residues pruned to eliminate duplicates Z: 26 10.846 1.691 0.544 0.297 0.800 0.360 CB 1.303 34 residues pruned to eliminate duplicates Z: 17 12.613 1.805 0.603 0.459 0.812 0.625 CB 1.398 17 residues pruned to eliminate duplicates Z: 10 5.121 1.835 0.314 0.419 0.667 0.556 O 1.155 10 residues pruned to eliminate duplicates Z: 10 7.816 1.838 0.403 0.516 0.778 0.333 O 1.279 10 residues pruned to eliminate duplicates Z: 6 3.752 1.667 0.111 0.455 0.800 0.200 O 1.186 Z: 6 6.353 1.689 0.234 0.534 1.000 0.200 CB 1.319 Z: 6 3.071 1.717 0.197 0.361 0.600 0.200 CB 1.295 6 residues pruned to eliminate duplicates Z: 6 3.389 1.767 0.134 0.463 0.600 0.000 CB 1.309 5 residues pruned to eliminate duplicates Z: 12 13.931 1.955 0.704 0.619 0.818 0.545 CB 1.377 18 residues pruned to eliminate duplicates Z: 8 11.523 2.055 0.116 0.677 1.000 0.571 O 1.614 8 residues pruned to eliminate duplicates Z: 11 11.552 2.084 0.436 0.507 0.800 0.400 CB 1.514 11 residues pruned to eliminate duplicates Z: 17 9.953 1.791 0.520 0.376 0.812 0.500 CB 1.284 22 residues pruned to eliminate duplicates Z: 8 12.376 2.235 0.245 0.692 0.857 0.714 O 1.646 8 residues pruned to eliminate duplicates Z: 11 17.408 2.045 0.332 0.707 1.000 0.700 CB 1.675 12 residues pruned to eliminate duplicates Z: 8 8.889 2.033 0.136 0.716 0.857 0.571 O 1.395 8 residues pruned to eliminate duplicates Z: 11 6.852 1.910 0.281 0.727 0.600 0.300 CB 1.203 11 residues pruned to eliminate duplicates Z: 9 17.100 2.105 0.545 0.770 0.875 0.625 CB 1.673 9 residues pruned to eliminate duplicates Z: 12 4.351 1.719 0.203 0.290 0.727 0.545 CB 1.104 Z: 16 10.801 1.813 0.347 0.786 0.933 0.800 CB 0.952 42 residues pruned to eliminate duplicates Z: 14 12.086 1.778 0.295 0.818 1.000 0.692 CB 1.105 15 residues pruned to eliminate duplicates Z: 9 7.271 1.855 0.273 0.599 0.750 0.500 O 1.321 9 residues pruned to eliminate duplicates Z: 11 7.989 1.745 0.424 0.786 0.900 0.800 CB 0.878 11 residues pruned to eliminate duplicates Z: 7 7.018 1.829 0.365 0.812 0.833 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 8 4.683 1.804 0.399 0.503 0.714 0.429 CB 0.979 8 residues pruned to eliminate duplicates Z: 8 6.565 1.835 0.288 0.713 0.857 0.714 CB 1.009 8 residues pruned to eliminate duplicates Z: 9 5.557 1.701 0.255 0.719 0.875 0.625 CB 0.863 9 residues pruned to eliminate duplicates Z: 9 6.902 1.755 0.466 0.717 0.875 0.625 CB 0.890 9 residues pruned to eliminate duplicates Z: 8 2.535 1.606 0.572 0.503 0.571 0.143 CB 0.663 8 residues pruned to eliminate duplicates Z: 7 8.775 1.803 0.648 0.658 0.833 0.333 CB 1.249 7 residues pruned to eliminate duplicates Z: 9 10.340 1.791 0.333 0.639 0.875 0.500 O 1.537 6 residues pruned to eliminate duplicates Z: 6 10.364 1.711 0.624 0.784 1.000 0.400 N 1.299 6 residues pruned to eliminate duplicates Z: 14 9.144 1.719 0.404 0.406 0.846 0.385 O 1.370 9 residues pruned to eliminate duplicates Z: 6 7.582 1.762 0.386 0.781 0.800 0.600 N 1.354 6 residues pruned to eliminate duplicates Z: 10 5.873 1.712 0.675 0.307 0.556 0.333 CB 1.522 10 residues pruned to eliminate duplicates Z: 13 4.632 1.606 0.521 0.248 0.583 0.167 CB 1.254 13 residues pruned to eliminate duplicates Z: 9 6.149 1.844 0.683 0.345 0.625 0.375 CB 1.326 9 residues pruned to eliminate duplicates Z: 6 2.874 1.778 0.152 0.198 0.600 0.000 O 1.497 6 residues pruned to eliminate duplicates Z: 9 4.650 1.894 0.257 0.236 0.625 0.375 CB 1.501 12 residues pruned to eliminate duplicates Z: 9 11.017 1.787 0.406 0.610 1.000 0.625 N 1.397 Z: 27 13.848 1.914 0.149 0.424 0.846 0.385 CB 1.579 34 residues pruned to eliminate duplicates Z: 7 10.852 1.962 0.105 0.735 1.000 0.833 N 1.654 Z: 10 7.574 2.031 0.044 0.285 0.889 0.444 O 1.705 9 residues pruned to eliminate duplicates Z: 29 7.880 1.816 0.268 0.255 0.643 0.250 CB 1.332 47 residues pruned to eliminate duplicates Z: 21 12.653 1.882 0.305 0.480 0.800 0.550 CB 1.470 21 residues pruned to eliminate duplicates Z: 19 15.066 1.976 0.256 0.493 0.889 0.500 CB 1.621 17 residues pruned to eliminate duplicates Z: 9 6.596 1.611 0.243 0.587 0.875 0.500 N 1.225 23 residues pruned to eliminate duplicates Z: 7 6.525 1.859 0.142 0.519 1.000 0.667 N 1.232 7 residues pruned to eliminate duplicates Z: 9 8.258 1.853 0.110 0.682 0.875 0.625 CB 1.372 9 residues pruned to eliminate duplicates Z: 8 9.748 1.908 0.174 0.571 1.000 0.714 N 1.536 8 residues pruned to eliminate duplicates Z: 8 6.963 1.916 0.203 0.446 0.857 0.286 O 1.409 8 residues pruned to eliminate duplicates Z: 7 3.510 1.574 0.577 0.363 0.667 0.500 CB 1.004 11 residues pruned to eliminate duplicates Z: 7 3.516 1.617 0.401 0.426 0.667 0.500 N 1.027 Z: 6 5.495 1.506 0.879 0.310 1.000 0.600 O 1.072 296 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 10 F: 7 G: 7 H: 7 I: 9 J: 12 K: 10 L: 14 M: 7 N: 11 O: 12 P: 16 Q: 12 R: 19 S: 11 T: 28 U: 15 V: 19 W: 14 X: 32 CC for partial structure against native data = 17.95 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.426, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.605 for dens.mod. cycle 2 = 0.300, Contrast = 0.548, Connect. = 0.646 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.654 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.661 for dens.mod. cycle 5 = 0.300, Contrast = 0.561, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2519 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.350 2.105 0.420 0.778 1.000 0.714 CB 1.519 B: 7 4.886 1.547 0.228 0.645 0.833 0.500 N 1.100 C: 7 7.182 1.670 0.032 0.691 1.000 0.667 CB 1.429 7 residues pruned to eliminate duplicates D: 6 10.682 2.250 -0.135 0.801 1.000 1.000 O 1.886 E: 6 2.364 1.834 0.052 0.412 0.600 0.400 N 1.002 F: 18 8.986 1.882 0.094 0.406 0.706 0.353 CB 1.655 G: 7 7.085 1.904 0.392 0.704 0.833 0.500 CB 1.088 H: 6 8.880 1.963 0.600 0.443 0.800 0.600 CB 1.676 I: 31 12.011 1.812 0.285 0.341 0.767 0.433 CB 1.461 18 residues pruned to eliminate duplicates J: 10 7.302 1.687 0.052 0.819 0.889 0.889 CB 1.170 K: 6 5.089 1.802 0.193 0.327 1.000 0.600 N 1.281 L: 6 2.956 1.836 0.438 0.254 0.800 0.600 CB 0.830 M: 8 5.733 1.423 0.538 0.699 0.857 0.714 N 0.963 N: 10 4.186 1.620 0.210 0.381 0.667 0.444 CB 1.213 O: 9 9.330 1.888 0.388 0.857 0.875 0.750 CB 1.060 P: 9 12.515 1.989 0.411 0.576 1.000 0.625 O 1.465 9 residues pruned to eliminate duplicates Q: 6 4.339 1.451 0.523 0.760 0.800 0.600 CB 0.871 R: 6 7.862 1.916 0.278 0.808 0.800 0.600 O 1.372 S: 14 9.080 1.695 0.235 0.852 0.923 0.769 CB 0.964 T: 10 6.696 1.855 0.207 0.328 0.778 0.333 O 1.547 10 residues pruned to eliminate duplicates U: 7 3.029 1.498 0.315 0.321 0.833 0.333 O 0.918 V: 6 2.747 1.796 0.020 0.607 0.600 0.400 CB 1.010 W: 12 4.570 1.386 0.411 0.377 0.727 0.545 N 1.104 X: 8 4.985 1.589 0.155 0.726 0.857 0.429 O 0.977 Y: 14 3.749 1.573 0.298 0.234 0.692 0.385 CB 1.002 17 residues pruned to eliminate duplicates Z: 6 5.207 1.499 0.633 0.750 1.000 0.600 CB 0.762 Z: 8 6.806 1.665 0.361 0.766 1.000 0.571 CB 0.896 Z: 9 5.700 1.711 0.385 0.430 0.875 0.500 CB 1.046 Z: 6 3.628 1.600 0.198 0.736 1.000 0.600 CB 0.685 Z: 13 3.750 1.716 0.036 0.269 0.583 0.333 N 1.356 13 residues pruned to eliminate duplicates Z: 7 2.340 1.416 0.858 0.208 0.667 0.333 CB 0.768 Z: 11 4.233 1.530 0.361 0.162 0.800 0.400 O 1.213 Z: 8 4.452 1.753 0.702 0.605 0.571 0.429 CB 0.893 Z: 6 5.576 1.622 0.606 0.457 1.000 0.400 N 0.999 Z: 6 6.914 1.526 0.812 0.789 0.800 0.400 CB 1.085 Z: 6 3.506 1.649 0.219 0.293 0.800 0.800 CB 1.230 Z: 8 5.707 1.681 0.944 0.466 0.571 0.429 CB 1.197 Z: 6 2.919 1.707 0.292 0.313 0.800 0.200 O 0.910 Z: 12 9.102 1.948 0.177 0.419 0.909 0.545 CB 1.433 12 residues pruned to eliminate duplicates Z: 8 7.854 1.622 0.519 0.697 1.000 0.714 CB 1.007 6 1.735 1.207 0.454 0.354 0.800 0.800 O 0.647 ? 6 1.479 1.567 0.619 0.162 0.400 0.400 CB 0.984 ? Z: 10 5.477 1.603 0.423 0.243 0.889 0.444 CB 1.211 Z: 7 8.241 1.762 0.926 0.700 0.833 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 7 3.471 1.477 0.452 0.346 0.833 0.500 CB 0.938 Z: 9 8.303 1.777 0.400 0.791 0.875 0.875 CB 1.045 Z: 6 5.229 1.562 0.287 0.835 0.800 0.800 CB 1.089 Z: 8 5.770 1.570 0.385 0.434 0.857 0.286 CB 1.253 Z: 9 5.673 1.635 0.321 0.506 0.875 0.500 CB 1.056 Z: 6 2.929 1.490 0.548 0.253 0.600 0.400 CB 1.257 Z: 10 4.804 1.514 0.521 0.161 0.889 0.444 CB 1.183 Z: 15 9.906 1.814 0.506 0.559 0.786 0.357 CB 1.165 Z: 6 8.176 1.548 0.783 0.869 1.000 0.800 N 0.968 6 1.701 1.355 0.316 0.187 0.600 0.400 N 1.034 ? Z: 17 5.716 1.894 0.259 0.121 0.625 0.188 N 1.545 6 residues pruned to eliminate duplicates Z: 10 8.033 1.842 0.559 0.313 0.778 0.556 CB 1.475 Z: 8 3.543 1.831 0.143 0.354 0.714 0.286 CB 1.049 Z: 6 2.158 1.454 0.218 0.331 0.600 0.400 CB 1.093 Z: 6 3.183 1.618 0.366 0.382 0.600 0.400 N 1.216 Z: 6 6.754 2.066 0.344 0.387 0.800 0.600 CB 1.533 Z: 7 6.683 1.585 0.217 0.823 1.000 0.667 N 1.070 4 residues pruned to eliminate duplicates Z: 7 4.848 1.443 1.045 0.421 0.667 0.167 CB 1.092 Z: 6 3.072 1.372 0.801 0.327 0.800 0.400 CB 0.840 Z: 6 3.388 1.516 0.159 0.451 0.800 0.600 CB 1.134 Z: 6 5.727 1.294 0.979 0.672 1.000 0.800 N 0.853 Z: 8 7.175 1.690 0.268 0.764 0.857 0.429 N 1.168 8 residues pruned to eliminate duplicates Z: 10 12.563 1.880 0.599 0.582 0.889 0.778 CB 1.448 7 residues pruned to eliminate duplicates Z: 6 4.397 1.662 -0.041 0.787 1.000 0.800 CB 0.959 6 residues pruned to eliminate duplicates Z: 8 5.065 1.835 0.206 0.305 1.000 0.571 CB 1.075 Z: 6 7.214 1.953 0.241 0.613 1.000 0.400 CB 1.195 6 residues pruned to eliminate duplicates Z: 7 3.663 1.347 0.662 0.557 0.667 0.500 CB 0.948 Z: 6 12.182 1.748 0.696 0.603 1.000 0.400 CB 1.666 Z: 9 3.230 1.528 0.318 0.294 0.750 0.375 CB 0.952 Z: 7 3.526 1.632 0.222 0.400 0.667 0.333 N 1.203 Z: 6 2.537 1.720 0.161 0.368 0.600 0.400 CB 1.092 Z: 6 2.158 1.615 0.205 0.368 0.600 0.400 O 0.952 9 1.997 1.331 0.816 0.303 0.500 0.375 N 0.728 ? Z: 14 8.212 1.709 0.319 0.743 0.692 0.308 CB 1.174 Z: 11 5.031 1.821 0.405 0.320 0.600 0.300 CB 1.264 Z: 6 4.605 1.758 0.231 0.557 0.800 0.400 N 1.125 6 residues pruned to eliminate duplicates Z: 7 3.098 1.722 0.524 0.394 0.500 0.333 CB 1.079 Z: 6 2.337 1.691 -0.153 0.354 0.600 0.400 CB 1.424 Z: 9 6.458 1.549 0.331 0.571 0.875 0.500 CB 1.182 Z: 8 4.752 1.610 0.679 0.312 0.857 0.429 CB 0.955 Z: 18 10.605 1.881 0.162 0.499 0.882 0.706 CB 1.335 26 residues pruned to eliminate duplicates Z: 14 5.801 1.559 0.493 0.382 0.846 0.308 CB 0.925 Z: 13 10.343 1.709 0.354 0.790 0.917 0.750 CB 1.091 12 residues pruned to eliminate duplicates Z: 8 6.241 1.833 0.665 0.377 0.714 0.429 CB 1.233 Z: 7 2.653 1.526 0.096 0.341 0.667 0.500 N 1.156 Z: 10 8.652 1.775 0.739 0.576 0.778 0.333 CB 1.116 10 residues pruned to eliminate duplicates Z: 8 9.097 1.537 0.503 0.851 1.000 0.571 N 1.102 21 residues pruned to eliminate duplicates Z: 8 2.786 1.750 0.047 0.346 0.714 0.286 CB 0.951 Z: 9 10.961 1.878 0.566 0.473 1.000 0.625 CB 1.355 Z: 11 10.379 1.709 0.470 0.783 0.800 0.600 O 1.274 9 residues pruned to eliminate duplicates Z: 6 3.991 1.368 0.634 0.500 0.800 0.600 O 0.998 Z: 18 7.636 1.790 0.376 0.283 0.824 0.471 CB 1.166 16 residues pruned to eliminate duplicates 7 1.445 1.229 0.746 0.295 0.667 0.500 N 0.519 ? Z: 8 3.479 1.518 0.167 0.320 0.714 0.286 O 1.267 Z: 8 5.203 1.612 0.183 0.398 0.857 0.286 N 1.340 5 residues pruned to eliminate duplicates Z: 11 3.861 1.388 0.514 0.307 0.700 0.500 N 1.028 Z: 7 4.645 1.901 0.166 0.305 0.833 0.500 CB 1.275 9 1.767 1.418 0.689 0.196 0.625 0.250 CB 0.599 ? Z: 10 2.619 1.399 0.353 0.211 0.778 0.222 CB 0.834 6 residues pruned to eliminate duplicates Z: 9 3.423 1.663 0.174 0.459 0.875 0.375 CB 0.739 9 residues pruned to eliminate duplicates Z: 8 3.937 1.479 0.197 0.735 0.857 0.429 CB 0.794 Z: 11 7.535 1.541 0.484 0.800 0.900 0.700 O 0.891 9 residues pruned to eliminate duplicates Z: 6 5.664 1.655 0.285 0.735 0.800 0.800 O 1.205 5 residues pruned to eliminate duplicates Z: 7 3.839 1.827 0.248 0.510 0.667 0.500 CB 1.021 Z: 11 5.085 1.670 0.278 0.537 0.700 0.500 CB 1.039 Z: 8 6.685 1.627 0.551 0.355 0.857 0.429 N 1.367 Z: 10 5.403 1.617 0.180 0.884 0.889 0.889 CB 0.767 Z: 6 4.462 1.568 0.174 0.628 0.800 0.400 N 1.200 Z: 6 5.037 1.378 0.068 0.833 1.000 0.800 CB 1.148 Z: 6 4.841 1.355 0.920 0.461 0.800 0.200 O 1.082 6 residues pruned to eliminate duplicates Z: 6 3.719 1.648 0.213 0.601 0.600 0.600 CB 1.260 6 residues pruned to eliminate duplicates Z: 9 7.087 1.700 0.046 0.807 0.875 0.875 CB 1.233 Z: 9 6.492 1.641 0.454 0.537 0.750 0.750 N 1.237 9 residues pruned to eliminate duplicates 6 1.810 1.526 0.450 0.288 0.400 0.400 CB 1.161 ? Z: 8 2.304 1.539 0.177 0.137 0.714 0.286 CB 1.058 Z: 7 2.738 1.626 0.429 0.348 0.833 0.333 CB 0.681 Z: 10 2.665 1.350 0.702 0.131 0.556 0.333 CB 1.104 Z: 8 6.265 1.740 0.307 0.619 0.857 0.571 CB 1.086 Z: 9 2.213 1.453 0.815 0.212 0.375 0.375 N 1.111 Z: 6 8.966 1.902 0.640 0.395 1.000 0.600 N 1.436 Z: 15 6.994 1.713 0.478 0.289 0.857 0.357 CB 1.092 Z: 10 3.653 1.500 0.426 0.390 0.556 0.444 CB 1.152 Z: 13 4.787 1.660 0.102 0.263 0.750 0.417 CB 1.319 Z: 20 10.033 1.742 0.300 0.311 0.947 0.579 CB 1.322 25 residues pruned to eliminate duplicates Z: 15 5.677 1.515 0.253 0.443 0.714 0.286 CB 1.188 Z: 6 3.467 1.428 0.174 0.517 0.800 0.400 N 1.136 Z: 16 6.887 1.776 0.463 0.316 0.800 0.333 CB 1.048 24 residues pruned to eliminate duplicates Z: 8 3.972 1.835 0.255 0.476 0.714 0.571 CB 0.935 8 residues pruned to eliminate duplicates Z: 8 4.508 1.633 0.517 0.306 0.714 0.429 C 1.194 Z: 12 8.885 1.764 0.612 0.346 0.818 0.455 N 1.361 21 residues pruned to eliminate duplicates Z: 10 10.845 1.821 0.632 0.739 0.778 0.667 CB 1.262 5 residues pruned to eliminate duplicates Z: 22 8.260 1.764 0.151 0.373 0.857 0.429 CB 1.187 22 residues pruned to eliminate duplicates Z: 9 3.837 1.348 0.327 0.325 0.875 0.375 CB 1.051 Z: 12 9.705 1.704 0.330 0.826 1.000 0.727 CB 0.974 13 residues pruned to eliminate duplicates 6 1.182 1.728 0.015 0.294 0.600 0.600 CB 0.632 ? Z: 7 5.476 1.508 0.331 0.787 0.833 0.667 N 1.039 Z: 6 3.681 1.605 0.757 0.297 0.600 0.400 CB 1.221 Z: 6 6.233 1.684 0.774 0.671 0.800 0.600 CB 0.995 Z: 8 2.355 1.702 0.017 0.253 0.714 0.429 O 0.956 Z: 8 2.558 1.520 0.398 0.329 0.714 0.429 CB 0.767 Z: 7 5.322 1.465 0.481 0.430 1.000 0.667 O 1.077 Z: 14 12.223 1.795 0.285 0.736 0.846 0.692 N 1.406 19 residues pruned to eliminate duplicates Z: 8 4.318 1.463 0.632 0.283 0.857 0.286 N 1.019 Z: 6 2.260 1.308 0.123 0.406 0.800 0.400 CB 0.950 Z: 6 2.147 1.502 0.564 0.360 0.600 0.400 N 0.792 Z: 8 3.685 1.648 -0.007 0.604 0.714 0.714 CB 1.079 Z: 10 3.329 1.491 0.426 0.256 0.778 0.333 CB 0.887 Z: 6 3.545 1.450 0.287 0.499 1.000 0.600 CB 0.850 Z: 6 4.722 1.616 0.086 0.677 0.800 0.800 N 1.278 7 residues pruned to eliminate duplicates 6 1.992 1.308 0.151 0.542 0.600 0.400 CB 0.947 ? Z: 13 3.968 1.632 0.028 0.337 0.667 0.583 CB 1.224 12 residues pruned to eliminate duplicates Z: 8 4.162 1.830 0.098 0.211 0.857 0.571 CB 1.284 7 residues pruned to eliminate duplicates Z: 8 5.258 1.659 0.480 0.375 0.714 0.429 CB 1.295 8 residues pruned to eliminate duplicates Z: 7 3.202 1.443 0.490 0.363 0.667 0.667 CB 1.057 Z: 6 3.521 1.633 0.607 0.300 0.600 0.600 O 1.250 Z: 10 6.011 1.634 0.380 0.710 0.889 0.778 CB 0.826 Z: 7 6.095 1.415 0.594 0.562 1.000 0.500 CB 1.039 Z: 9 6.421 1.661 0.453 0.414 0.750 0.500 O 1.372 Z: 6 7.552 1.423 0.681 0.724 1.000 0.800 N 1.154 Z: 6 2.292 1.655 0.018 0.296 0.600 0.600 C 1.273 6 residues pruned to eliminate duplicates Z: 6 2.380 1.195 0.339 0.791 1.000 0.600 CB 0.515 Z: 7 4.104 1.645 0.088 0.508 1.000 0.833 CB 0.928 Z: 8 4.035 1.826 0.295 0.431 0.857 0.571 CB 0.808 Z: 7 3.877 1.649 0.920 0.318 0.500 0.500 O 1.222 Z: 9 2.122 1.516 -0.070 0.411 0.875 0.625 CB 0.668 Z: 9 5.228 1.511 0.762 0.371 0.750 0.375 CB 1.063 Z: 6 3.416 1.656 0.430 0.295 0.600 0.400 N 1.353 8 residues pruned to eliminate duplicates Z: 8 3.156 1.406 0.280 0.286 0.714 0.429 O 1.180 Z: 6 2.719 1.683 0.009 0.435 0.600 0.400 CB 1.277 Z: 8 2.328 1.590 0.046 0.224 0.714 0.429 CB 1.022 6 1.837 1.325 0.131 0.296 0.800 0.600 CB 0.860 ? Z: 6 2.073 1.400 0.552 0.292 0.600 0.600 N 0.897 Z: 6 2.320 1.526 0.156 0.364 0.600 0.400 N 1.135 Z: 6 2.896 1.665 0.359 0.295 0.600 0.600 O 1.200 Z: 7 2.532 1.351 0.242 0.234 0.833 0.500 N 1.008 Z: 6 5.073 1.417 0.771 0.670 0.800 0.400 N 0.966 6 residues pruned to eliminate duplicates Z: 18 8.494 1.784 0.388 0.268 0.765 0.235 CB 1.417 28 residues pruned to eliminate duplicates 6 1.579 1.699 0.215 0.444 0.600 0.200 CB 0.604 ? Z: 6 2.108 1.773 0.093 0.314 0.600 0.600 CB 0.996 Z: 6 4.061 1.386 0.286 0.583 0.800 0.400 CB 1.176 Z: 17 8.452 1.642 0.460 0.289 0.938 0.375 CB 1.192 17 residues pruned to eliminate duplicates 7 1.936 1.487 -0.219 0.436 0.833 0.500 N 0.873 ? Z: 10 2.488 1.362 0.439 0.280 0.556 0.333 N 0.977 Z: 11 2.902 1.504 0.661 0.310 0.500 0.300 CB 0.907 11 residues pruned to eliminate duplicates Z: 6 2.080 1.298 0.227 0.477 0.600 0.400 O 0.997 Z: 6 2.100 1.587 0.470 0.409 0.600 0.400 CB 0.738 Z: 11 13.242 2.072 0.399 0.410 1.000 0.300 CB 1.587 Z: 7 4.879 1.757 0.431 0.650 0.667 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 9 3.628 1.380 0.355 0.294 0.875 0.500 CB 0.987 Z: 10 5.716 1.735 0.225 0.368 0.778 0.556 CB 1.327 Using tripeptides from previous cycle as seeds Z: 7 4.137 1.944 0.014 0.530 0.833 0.333 CB 0.998 7 residues pruned to eliminate duplicates Z: 7 2.261 1.448 -0.078 0.399 1.000 0.500 CB 0.769 Z: 6 5.578 1.566 0.185 0.823 1.000 1.000 CB 1.017 Z: 9 3.670 1.553 -0.112 0.402 0.875 0.375 CB 1.191 6 residues pruned to eliminate duplicates Z: 7 5.684 1.219 0.564 0.680 1.000 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 6 2.410 1.718 0.308 0.100 0.800 0.400 CB 0.999 6 residues pruned to eliminate duplicates Z: 10 6.200 1.866 0.579 0.248 0.778 0.222 CB 1.205 10 residues pruned to eliminate duplicates Z: 15 5.895 1.681 0.387 0.202 0.857 0.429 CB 1.124 15 residues pruned to eliminate duplicates Z: 15 6.165 1.707 0.422 0.240 0.857 0.500 CB 1.070 15 residues pruned to eliminate duplicates Z: 16 7.207 1.681 0.308 0.260 0.867 0.333 CB 1.285 16 residues pruned to eliminate duplicates Z: 8 10.345 1.525 0.765 0.905 1.000 1.000 CB 1.034 Z: 6 9.291 1.699 0.722 0.843 1.000 0.800 CB 1.057 6 residues pruned to eliminate duplicates Z: 8 7.144 1.657 0.614 0.609 1.000 0.714 CB 0.911 8 residues pruned to eliminate duplicates Z: 7 8.262 1.704 0.787 0.772 1.000 0.333 CB 0.871 8 residues pruned to eliminate duplicates Z: 6 8.792 1.735 0.502 0.761 1.000 0.600 CB 1.196 6 residues pruned to eliminate duplicates Z: 7 3.012 1.557 0.347 0.438 0.667 0.167 N 0.938 Z: 7 7.663 1.753 0.331 0.801 0.833 0.500 CB 1.236 7 residues pruned to eliminate duplicates Z: 6 5.950 1.818 -0.059 0.679 1.000 0.400 O 1.320 6 residues pruned to eliminate duplicates Z: 6 6.596 1.850 -0.039 0.721 1.000 0.400 CB 1.358 6 residues pruned to eliminate duplicates Z: 7 5.818 1.740 -0.228 0.821 1.000 0.500 CB 1.339 7 residues pruned to eliminate duplicates Z: 8 5.878 1.746 0.338 0.635 0.857 0.286 CB 0.977 7 residues pruned to eliminate duplicates Z: 6 10.623 2.011 0.651 0.858 1.000 0.800 CB 1.054 8 residues pruned to eliminate duplicates Z: 7 13.805 1.956 0.652 0.853 1.000 0.833 CB 1.289 8 residues pruned to eliminate duplicates Z: 6 11.560 1.862 0.489 0.790 1.000 0.400 CB 1.445 6 residues pruned to eliminate duplicates Z: 7 13.074 1.926 0.548 0.876 1.000 0.833 CB 1.301 7 residues pruned to eliminate duplicates Z: 9 9.718 1.874 0.742 0.552 0.750 0.500 CB 1.334 Z: 8 7.271 1.810 0.345 0.803 0.714 0.429 CB 1.213 8 residues pruned to eliminate duplicates Z: 7 4.051 2.059 0.176 0.407 0.500 0.333 CB 1.506 7 residues pruned to eliminate duplicates Z: 9 6.958 1.856 0.437 0.661 0.625 0.375 CB 1.271 9 residues pruned to eliminate duplicates Z: 8 5.874 1.952 -0.082 0.649 0.857 0.429 CB 1.258 Z: 9 11.856 1.893 0.443 0.818 0.875 0.750 CB 1.330 17 residues pruned to eliminate duplicates Z: 7 7.172 1.649 0.366 0.850 1.000 0.833 CB 0.964 7 residues pruned to eliminate duplicates Z: 8 8.769 2.044 0.378 0.317 0.857 0.429 CB 1.680 Z: 9 14.949 1.879 0.768 0.754 0.875 0.625 N 1.450 8 residues pruned to eliminate duplicates Z: 11 7.543 1.814 0.523 0.402 0.700 0.400 N 1.367 11 residues pruned to eliminate duplicates Z: 11 7.196 1.861 0.502 0.366 0.700 0.400 N 1.343 11 residues pruned to eliminate duplicates Z: 11 8.832 1.820 0.603 0.397 0.800 0.600 N 1.334 11 residues pruned to eliminate duplicates Z: 8 5.194 1.884 0.965 0.340 0.714 0.286 CB 0.884 Z: 12 9.666 1.786 0.473 0.686 0.909 0.364 CB 1.027 19 residues pruned to eliminate duplicates Z: 6 3.735 1.661 0.482 0.333 0.800 0.600 CB 1.018 Z: 12 12.916 1.811 0.732 0.593 0.909 0.727 CB 1.249 16 residues pruned to eliminate duplicates Z: 9 6.791 1.485 0.473 0.786 0.875 0.625 CB 0.975 Z: 7 8.423 1.742 0.426 0.762 0.833 0.500 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 7.585 1.900 0.575 0.724 0.857 0.286 CB 0.913 8 residues pruned to eliminate duplicates Z: 7 7.015 1.893 0.421 0.472 0.833 0.167 O 1.315 7 residues pruned to eliminate duplicates Z: 7 11.923 1.965 0.757 0.509 1.000 0.333 CB 1.397 15 residues pruned to eliminate duplicates Z: 9 9.054 1.945 0.565 0.528 0.875 0.500 CB 1.169 9 residues pruned to eliminate duplicates Z: 6 9.318 2.013 0.501 0.424 1.000 0.800 N 1.492 6 residues pruned to eliminate duplicates Z: 8 6.719 1.829 0.403 0.466 0.714 0.286 O 1.434 Z: 7 10.880 1.582 1.017 0.847 0.833 0.833 CB 1.240 19 residues pruned to eliminate duplicates Z: 7 8.552 1.593 0.775 0.490 1.000 0.500 N 1.247 7 residues pruned to eliminate duplicates Z: 10 6.308 1.834 0.271 0.211 0.889 0.667 CB 1.427 10 residues pruned to eliminate duplicates Z: 14 9.478 1.925 0.366 0.266 0.846 0.385 N 1.543 21 residues pruned to eliminate duplicates Z: 8 4.204 1.438 -0.020 0.605 1.000 0.857 CB 1.020 Z: 7 4.566 1.507 0.236 0.436 1.000 0.500 O 1.069 Z: 7 6.241 1.549 0.437 0.423 1.000 0.500 O 1.240 7 residues pruned to eliminate duplicates Z: 6 4.238 1.466 0.679 0.529 0.800 0.200 CB 0.936 6 residues pruned to eliminate duplicates Z: 6 3.426 1.495 0.609 0.462 0.800 0.000 N 0.827 Z: 11 8.432 1.412 0.491 0.731 1.000 0.400 CB 1.029 13 residues pruned to eliminate duplicates Z: 10 5.397 1.298 0.385 0.869 1.000 0.667 CB 0.731 10 residues pruned to eliminate duplicates Z: 6 8.592 1.905 0.698 0.404 0.800 0.400 O 1.642 6 residues pruned to eliminate duplicates Z: 6 6.126 1.778 0.458 0.563 0.600 0.400 CA 1.657 5 residues pruned to eliminate duplicates Z: 6 7.547 1.820 0.793 0.605 0.600 0.400 N 1.560 6 residues pruned to eliminate duplicates Z: 7 8.732 1.835 0.119 0.530 1.000 0.833 N 1.685 7 residues pruned to eliminate duplicates Z: 9 5.615 1.553 0.175 0.425 0.875 0.625 C 1.344 Z: 6 4.140 1.357 0.318 0.610 0.800 0.400 CB 1.165 6 residues pruned to eliminate duplicates Z: 12 9.412 1.613 0.432 0.406 1.000 0.455 CB 1.356 16 residues pruned to eliminate duplicates Z: 12 11.465 1.735 0.167 0.860 0.909 0.818 CB 1.381 Z: 10 7.110 1.662 0.539 0.591 0.667 0.333 N 1.273 10 residues pruned to eliminate duplicates Z: 8 8.997 1.691 0.357 0.670 1.000 0.857 N 1.266 8 residues pruned to eliminate duplicates Z: 15 11.639 1.745 0.764 0.575 0.786 0.429 N 1.197 25 residues pruned to eliminate duplicates Z: 15 13.939 1.794 0.617 0.793 0.786 0.714 N 1.265 15 residues pruned to eliminate duplicates Z: 11 8.071 1.655 0.414 0.716 0.900 0.500 CB 0.997 11 residues pruned to eliminate duplicates Z: 16 15.122 1.810 0.655 0.701 0.867 0.533 N 1.252 17 residues pruned to eliminate duplicates Z: 9 13.392 1.761 0.453 0.854 1.000 1.000 N 1.366 9 residues pruned to eliminate duplicates Z: 19 8.027 1.595 0.616 0.452 0.778 0.278 N 0.991 17 residues pruned to eliminate duplicates Z: 8 15.558 1.897 0.656 0.723 1.000 0.429 O 1.531 10 residues pruned to eliminate duplicates Z: 16 22.845 1.845 0.628 0.827 1.000 0.667 CB 1.480 15 residues pruned to eliminate duplicates Z: 6 8.651 1.979 0.403 0.755 0.800 0.400 O 1.388 6 residues pruned to eliminate duplicates Z: 10 6.986 1.658 0.445 0.383 0.778 0.222 N 1.414 10 residues pruned to eliminate duplicates Z: 8 6.923 1.829 0.580 0.645 0.571 0.286 CB 1.385 8 residues pruned to eliminate duplicates Z: 9 8.628 1.943 0.406 0.401 0.875 0.375 CB 1.417 9 residues pruned to eliminate duplicates Z: 6 10.068 2.105 0.214 0.634 1.000 0.600 CB 1.553 5 residues pruned to eliminate duplicates Z: 9 13.142 1.880 0.667 0.755 0.875 0.625 O 1.351 10 residues pruned to eliminate duplicates Z: 8 12.602 1.897 0.895 0.632 0.714 0.429 CB 1.638 8 residues pruned to eliminate duplicates Z: 9 9.930 1.858 0.757 0.587 0.750 0.375 CB 1.320 9 residues pruned to eliminate duplicates Z: 8 8.991 1.984 0.902 0.395 0.714 0.571 CB 1.409 8 residues pruned to eliminate duplicates Z: 10 10.803 1.838 1.113 0.633 0.889 0.556 CB 0.921 8 residues pruned to eliminate duplicates Z: 9 14.185 1.828 0.661 0.647 0.875 0.625 O 1.647 9 residues pruned to eliminate duplicates Z: 11 6.438 1.790 0.631 0.483 0.500 0.400 N 1.419 11 residues pruned to eliminate duplicates Z: 15 11.808 1.975 0.554 0.416 0.857 0.286 CB 1.310 37 residues pruned to eliminate duplicates Z: 6 5.186 1.585 0.463 0.337 1.000 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 9 10.330 2.044 0.131 0.605 1.000 0.500 CB 1.430 9 residues pruned to eliminate duplicates Z: 12 8.647 1.985 0.337 0.494 0.909 0.273 CB 1.087 12 residues pruned to eliminate duplicates Z: 16 9.320 1.858 0.314 0.357 0.800 0.267 CB 1.437 14 residues pruned to eliminate duplicates Z: 9 8.066 1.622 0.546 0.828 0.875 0.500 O 0.979 8 residues pruned to eliminate duplicates Z: 9 7.427 1.868 0.210 0.686 0.750 0.500 O 1.306 Z: 7 7.183 1.685 0.494 0.723 0.833 0.500 N 1.143 16 residues pruned to eliminate duplicates Z: 14 10.903 2.116 0.238 0.497 0.846 0.538 CB 1.368 14 residues pruned to eliminate duplicates Z: 24 12.514 1.778 0.462 0.394 0.913 0.304 CB 1.229 25 residues pruned to eliminate duplicates Z: 10 4.758 1.677 0.212 0.345 0.667 0.333 CB 1.385 Z: 7 4.600 1.301 0.711 0.550 1.000 0.333 CB 0.803 3 residues pruned to eliminate duplicates Z: 7 6.555 1.731 0.474 0.481 0.833 0.500 CB 1.283 7 residues pruned to eliminate duplicates Z: 11 15.587 1.964 0.322 0.873 1.000 0.700 CB 1.382 10 residues pruned to eliminate duplicates Z: 8 12.264 2.017 0.498 0.878 0.857 0.714 CB 1.299 9 residues pruned to eliminate duplicates Z: 11 16.142 2.021 0.306 0.852 1.000 0.800 CB 1.430 11 residues pruned to eliminate duplicates Z: 14 13.541 1.836 0.325 0.744 1.000 0.615 CB 1.241 14 residues pruned to eliminate duplicates Z: 11 12.519 2.045 0.287 0.823 0.900 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 8 6.301 1.808 -0.021 0.493 1.000 0.286 O 1.355 5 residues pruned to eliminate duplicates Z: 12 13.825 1.859 0.341 0.754 0.909 0.636 O 1.467 13 residues pruned to eliminate duplicates Z: 8 8.004 1.844 0.514 0.461 0.714 0.286 O 1.579 8 residues pruned to eliminate duplicates Z: 10 8.204 1.937 0.262 0.264 0.889 0.111 CB 1.648 10 residues pruned to eliminate duplicates Z: 9 7.584 1.903 0.378 0.270 0.875 0.375 CB 1.518 9 residues pruned to eliminate duplicates Z: 11 6.553 1.942 0.182 0.264 0.800 0.300 CB 1.477 11 residues pruned to eliminate duplicates Z: 11 7.401 1.862 0.305 0.286 0.800 0.500 CB 1.533 11 residues pruned to eliminate duplicates Z: 13 8.403 1.703 0.684 0.225 0.833 0.750 CB 1.399 13 residues pruned to eliminate duplicates Z: 8 5.977 1.871 0.274 0.258 0.857 0.571 N 1.458 8 residues pruned to eliminate duplicates Z: 17 10.903 1.961 0.343 0.315 0.812 0.438 N 1.563 20 residues pruned to eliminate duplicates Z: 11 12.086 1.637 0.514 0.641 1.000 0.800 CB 1.352 9 residues pruned to eliminate duplicates Z: 6 7.292 1.848 0.688 0.339 0.800 0.400 O 1.558 6 residues pruned to eliminate duplicates Z: 8 4.818 1.793 0.383 0.370 0.714 0.429 N 1.181 8 residues pruned to eliminate duplicates Z: 9 5.873 1.809 0.344 0.555 0.625 0.375 CB 1.296 9 residues pruned to eliminate duplicates Z: 17 8.023 1.854 0.390 0.304 0.625 0.250 CB 1.549 17 residues pruned to eliminate duplicates Z: 21 9.007 1.843 0.478 0.318 0.600 0.350 N 1.507 21 residues pruned to eliminate duplicates Z: 23 11.859 1.840 0.497 0.333 0.818 0.455 CB 1.348 20 residues pruned to eliminate duplicates Z: 11 12.435 1.658 0.450 0.799 1.000 0.900 CB 1.258 11 residues pruned to eliminate duplicates Z: 11 10.531 1.640 0.385 0.838 1.000 0.900 CB 1.095 11 residues pruned to eliminate duplicates Z: 12 4.641 1.543 0.151 0.306 0.909 0.364 CB 1.074 6 residues pruned to eliminate duplicates Z: 6 2.784 1.543 0.261 0.302 0.800 0.200 CB 0.998 3 residues pruned to eliminate duplicates Z: 7 4.822 1.613 0.690 0.386 0.833 0.167 N 0.978 7 residues pruned to eliminate duplicates Z: 11 11.009 2.154 0.362 0.378 0.800 0.300 CB 1.689 11 residues pruned to eliminate duplicates Z: 14 18.462 2.056 0.394 0.615 1.000 0.538 CB 1.602 25 residues pruned to eliminate duplicates Z: 10 17.147 1.856 0.704 0.789 1.000 0.667 O 1.402 10 residues pruned to eliminate duplicates Z: 10 10.135 2.148 0.128 0.569 0.778 0.667 CB 1.677 10 residues pruned to eliminate duplicates Z: 15 13.173 2.016 0.406 0.509 0.786 0.500 CB 1.566 15 residues pruned to eliminate duplicates Z: 14 12.100 1.998 0.327 0.464 0.846 0.462 O 1.551 14 residues pruned to eliminate duplicates Z: 14 14.258 2.063 0.404 0.545 0.846 0.462 CB 1.543 14 residues pruned to eliminate duplicates Z: 15 14.904 1.988 0.394 0.539 0.857 0.500 O 1.614 19 residues pruned to eliminate duplicates Z: 12 11.925 1.684 0.349 0.723 1.000 0.545 N 1.294 12 residues pruned to eliminate duplicates Z: 8 2.995 1.763 0.025 0.150 0.714 0.429 CB 1.348 Z: 9 4.011 1.493 0.445 0.240 0.750 0.375 O 1.185 8 residues pruned to eliminate duplicates Z: 16 8.430 1.825 -0.037 0.538 0.867 0.400 CB 1.377 20 residues pruned to eliminate duplicates Z: 6 7.335 1.689 0.844 0.606 0.800 0.400 N 1.191 6 residues pruned to eliminate duplicates Z: 10 5.261 1.846 0.389 0.337 0.778 0.111 N 1.050 10 residues pruned to eliminate duplicates Z: 8 11.168 1.872 0.741 0.592 0.857 0.714 CB 1.384 11 residues pruned to eliminate duplicates Z: 9 8.680 1.857 0.332 0.778 0.875 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 10 5.303 1.642 0.586 0.315 0.778 0.444 CB 1.070 10 residues pruned to eliminate duplicates Z: 8 2.963 1.593 0.332 0.547 0.571 0.143 O 0.882 8 residues pruned to eliminate duplicates Z: 10 9.693 1.819 0.323 0.654 1.000 0.444 CB 1.163 12 residues pruned to eliminate duplicates Z: 9 9.946 1.734 0.400 0.876 1.000 0.750 CB 1.052 6 residues pruned to eliminate duplicates Z: 9 9.082 1.811 0.566 0.755 0.875 0.875 CB 1.031 9 residues pruned to eliminate duplicates Z: 12 8.464 1.665 0.389 0.614 0.818 0.455 O 1.210 12 residues pruned to eliminate duplicates Z: 11 9.905 1.760 0.218 0.772 0.900 0.500 CB 1.277 11 residues pruned to eliminate duplicates Z: 7 6.672 1.939 0.170 0.668 0.833 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 13 7.855 1.800 0.368 0.732 0.833 0.417 CB 0.897 13 residues pruned to eliminate duplicates Z: 14 6.326 1.630 0.603 0.541 0.692 0.308 CB 0.931 14 residues pruned to eliminate duplicates 6 1.885 1.762 0.087 0.198 0.600 0.400 CB 1.050 ? Z: 9 4.800 1.690 0.297 0.311 0.750 0.375 CB 1.273 Z: 8 7.955 1.820 0.285 0.736 0.857 0.571 CB 1.213 13 residues pruned to eliminate duplicates Z: 7 10.645 1.804 0.442 0.875 1.000 0.667 CB 1.215 18 residues pruned to eliminate duplicates Z: 7 11.148 1.728 0.456 0.848 1.000 0.833 CB 1.343 7 residues pruned to eliminate duplicates Z: 9 8.631 1.762 0.633 0.526 0.750 0.375 N 1.379 9 residues pruned to eliminate duplicates Z: 6 5.049 1.912 0.426 0.372 0.600 0.400 O 1.583 6 residues pruned to eliminate duplicates Z: 9 5.220 1.802 0.381 0.301 0.625 0.250 CB 1.481 8 residues pruned to eliminate duplicates Z: 7 8.144 1.792 0.568 0.523 0.833 0.667 CB 1.387 7 residues pruned to eliminate duplicates Z: 9 8.800 1.860 0.754 0.328 0.750 0.375 O 1.536 9 residues pruned to eliminate duplicates Z: 9 7.030 1.842 0.548 0.293 0.750 0.375 CB 1.465 9 residues pruned to eliminate duplicates Z: 6 3.582 1.664 0.257 0.379 0.800 0.200 N 1.089 6 residues pruned to eliminate duplicates Z: 32 19.282 1.961 0.220 0.424 0.935 0.452 CB 1.675 31 residues pruned to eliminate duplicates Z: 8 11.080 1.846 0.367 0.703 1.000 0.857 O 1.379 8 residues pruned to eliminate duplicates Z: 24 16.071 2.015 0.296 0.430 0.913 0.565 CB 1.511 32 residues pruned to eliminate duplicates Z: 32 16.270 1.911 0.169 0.407 0.871 0.419 CB 1.655 32 residues pruned to eliminate duplicates Z: 14 12.810 2.040 0.088 0.474 1.000 0.538 CB 1.643 14 residues pruned to eliminate duplicates Z: 29 15.623 1.958 0.195 0.403 0.857 0.536 CB 1.631 29 residues pruned to eliminate duplicates Z: 21 11.533 1.927 0.101 0.422 0.850 0.350 CB 1.552 21 residues pruned to eliminate duplicates Z: 32 15.665 1.838 0.220 0.409 0.935 0.323 CB 1.476 32 residues pruned to eliminate duplicates Z: 16 11.617 1.953 0.172 0.480 1.000 0.800 CB 1.338 16 residues pruned to eliminate duplicates Z: 17 11.545 2.028 0.049 0.544 0.875 0.625 CB 1.486 17 residues pruned to eliminate duplicates Z: 28 16.034 2.011 0.221 0.443 0.815 0.556 CB 1.637 28 residues pruned to eliminate duplicates Z: 10 8.177 1.842 0.270 0.595 0.778 0.667 N 1.369 10 residues pruned to eliminate duplicates Z: 13 15.171 1.998 0.268 0.610 0.917 0.667 CB 1.699 13 residues pruned to eliminate duplicates Z: 7 5.207 1.739 0.199 0.623 0.667 0.167 O 1.361 7 residues pruned to eliminate duplicates Z: 6 6.507 1.841 0.412 0.558 0.800 0.200 O 1.322 6 residues pruned to eliminate duplicates Z: 6 6.496 1.800 0.306 0.669 0.800 0.600 O 1.322 6 residues pruned to eliminate duplicates 294 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 6 D: 6 E: 7 F: 6 G: 11 H: 7 I: 7 J: 9 K: 12 L: 8 M: 11 N: 11 O: 16 P: 13 Q: 22 R: 12 S: 24 T: 6 U: 17 V: 11 W: 39 X: 13 CC for partial structure against native data = 16.12 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.442, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.559, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2496 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 605 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.085 1.633 0.322 0.638 0.800 0.400 CB 0.930 B: 10 5.156 1.826 0.196 0.375 0.778 0.333 CB 1.157 C: 8 4.401 1.859 -0.020 0.437 0.857 0.429 CB 1.136 D: 6 6.767 1.644 0.433 0.745 0.800 0.600 CB 1.289 6 1.687 1.839 -0.548 0.414 0.800 0.600 CB 1.241 ? E: 8 11.670 1.596 0.794 0.811 1.000 0.714 O 1.175 F: 13 6.425 1.774 0.561 0.291 0.667 0.583 CB 1.271 G: 6 6.741 1.666 0.250 0.765 1.000 0.600 CB 1.144 H: 6 3.646 1.705 -0.024 0.795 1.000 0.800 CB 0.756 I: 7 3.162 1.540 0.537 0.380 0.500 0.333 CB 1.240 J: 8 7.609 1.762 0.507 0.335 1.000 0.571 CB 1.297 12 residues pruned to eliminate duplicates K: 6 5.707 1.758 0.329 0.541 0.800 0.600 O 1.312 L: 10 4.943 1.639 0.304 0.346 0.667 0.333 CB 1.368 M: 6 6.592 1.803 0.192 0.823 1.000 0.800 CB 1.037 N: 8 4.999 1.558 0.035 0.450 1.000 0.429 O 1.234 O: 6 5.324 1.608 0.442 0.572 0.800 0.800 CB 1.197 5 residues pruned to eliminate duplicates P: 6 6.781 1.866 0.086 0.850 0.800 0.800 N 1.386 6 residues pruned to eliminate duplicates Q: 9 5.010 1.641 0.459 0.510 0.625 0.375 O 1.172 R: 7 4.015 1.855 0.287 0.403 1.000 0.667 CB 0.760 S: 7 5.800 1.628 0.536 0.562 0.667 0.500 O 1.338 T: 8 3.165 1.343 0.540 0.455 0.714 0.571 O 0.848 6 1.259 1.775 0.183 0.294 0.600 0.600 CB 0.562 ? U: 17 7.629 1.725 0.479 0.229 0.812 0.500 CB 1.263 7 residues pruned to eliminate duplicates V: 7 2.527 1.458 0.262 0.342 0.833 0.333 N 0.799 W: 11 3.756 1.843 0.238 0.245 0.800 0.500 CB 0.874 X: 6 4.841 1.804 0.649 0.290 0.600 0.600 O 1.535 6 1.957 1.307 0.364 0.462 0.800 0.400 CB 0.638 ? Y: 10 8.078 1.647 0.547 0.507 0.889 0.556 N 1.181 Z: 7 4.514 1.772 0.049 0.485 0.833 0.333 CB 1.208 Z: 13 10.163 1.765 0.182 0.782 0.917 0.833 N 1.196 Z: 9 8.343 1.568 0.463 0.589 0.875 0.625 CB 1.349 Z: 7 5.291 1.555 0.624 0.421 0.833 0.333 CB 1.115 Z: 12 5.637 1.626 0.440 0.299 0.727 0.545 CB 1.249 6 1.744 1.810 -0.157 0.390 1.000 0.600 CB 0.574 ? Z: 7 4.625 1.665 0.350 0.470 0.667 0.333 O 1.299 7 residues pruned to eliminate duplicates Z: 6 7.768 1.694 0.177 0.783 1.000 0.600 CB 1.358 Z: 6 7.913 2.049 0.485 0.391 0.800 0.600 CB 1.632 5 residues pruned to eliminate duplicates Z: 6 5.694 1.613 0.687 0.541 0.800 0.600 CB 1.124 Z: 6 7.337 1.778 0.313 0.868 1.000 1.000 O 1.027 6 1.687 1.277 0.308 0.298 0.600 0.400 O 0.943 ? Z: 8 6.486 1.676 0.081 0.742 1.000 0.714 CB 1.090 Z: 6 2.026 1.704 0.092 0.427 0.800 0.600 CB 0.657 Z: 6 3.574 1.299 0.758 0.334 0.800 0.600 O 1.050 Z: 6 2.120 1.388 0.583 0.767 0.800 0.600 CB 0.426 Z: 6 3.508 1.764 0.247 0.378 0.600 0.600 CB 1.353 Z: 7 3.618 1.405 0.833 0.244 1.000 0.667 CB 0.771 Z: 10 6.248 1.902 0.579 0.598 0.778 0.444 CB 0.812 12 residues pruned to eliminate duplicates Z: 7 3.020 1.445 0.571 0.245 0.667 0.333 CB 1.094 Z: 8 4.708 1.796 0.056 0.444 0.714 0.429 CB 1.391 Z: 7 6.038 1.725 0.520 0.540 0.667 0.500 CB 1.356 7 1.433 1.472 0.112 0.248 0.667 0.500 CB 0.717 ? Z: 9 6.857 1.546 0.264 0.835 0.875 0.750 CB 1.062 9 residues pruned to eliminate duplicates Z: 6 6.707 1.453 0.624 0.817 1.000 0.800 CB 0.966 Z: 6 6.093 1.762 0.684 0.749 0.800 0.600 CB 0.920 Z: 7 5.773 1.545 0.627 0.428 0.833 0.500 N 1.213 Z: 6 7.707 1.857 0.631 0.452 0.800 0.600 O 1.494 Z: 6 3.624 1.681 0.806 0.343 0.600 0.600 N 1.055 Z: 7 4.527 1.836 0.246 0.391 0.667 0.333 CB 1.359 Z: 11 5.819 1.794 0.496 0.329 0.600 0.400 O 1.379 Z: 7 4.366 1.721 0.176 0.702 0.667 0.500 N 1.099 Z: 8 4.589 1.440 0.564 0.711 0.857 0.714 CB 0.742 Z: 9 3.787 1.564 0.795 0.261 0.750 0.250 CB 0.835 Z: 7 9.633 1.681 0.378 0.784 1.000 0.833 N 1.322 Z: 9 6.039 1.720 0.797 0.784 0.625 0.500 CB 0.861 8 residues pruned to eliminate duplicates Z: 7 5.673 1.700 0.670 0.416 0.667 0.333 CB 1.335 6 1.154 1.272 0.363 0.463 0.800 0.800 CB 0.386 ? Z: 10 3.389 1.688 0.293 0.226 0.556 0.444 N 1.284 Z: 12 6.759 1.787 0.387 0.552 0.636 0.545 CB 1.228 Z: 7 4.052 1.558 0.012 0.799 0.833 0.500 CB 0.969 5 residues pruned to eliminate duplicates Z: 6 2.396 1.589 0.383 0.232 0.600 0.400 C 1.109 Z: 7 2.593 1.600 0.345 0.776 0.833 0.667 CB 0.462 Z: 8 4.109 1.691 0.412 0.457 0.714 0.429 CB 0.951 Z: 7 4.501 1.419 0.590 0.547 0.833 0.667 CB 0.933 Z: 9 8.176 1.915 0.428 0.475 0.750 0.375 CB 1.445 Z: 7 3.390 1.624 0.246 0.256 0.833 0.667 CB 1.087 Z: 13 8.347 1.691 0.468 0.273 0.833 0.583 CB 1.507 Z: 7 5.335 1.253 0.772 0.668 1.000 0.500 CB 0.840 Z: 15 4.093 1.417 0.353 0.230 0.643 0.214 CB 1.216 Z: 8 6.985 1.726 0.662 0.608 0.857 0.429 CB 0.969 8 residues pruned to eliminate duplicates Z: 9 8.757 1.776 0.398 0.650 0.875 0.750 CB 1.239 Z: 10 4.917 1.522 0.507 0.220 0.889 0.222 N 1.118 Z: 7 5.605 1.539 0.715 0.395 1.000 0.833 N 0.968 Z: 12 3.699 1.687 0.596 0.239 0.636 0.455 CB 0.881 12 residues pruned to eliminate duplicates Z: 8 2.960 1.462 0.518 0.158 0.714 0.286 N 1.074 Z: 9 7.446 1.406 0.707 0.606 0.875 0.625 CB 1.133 Z: 6 3.764 1.331 0.478 0.545 0.800 0.800 O 1.024 Z: 11 4.976 1.649 0.127 0.404 0.800 0.600 O 1.170 Z: 9 5.212 1.403 0.520 0.443 0.875 0.625 CB 1.046 8 residues pruned to eliminate duplicates Z: 11 6.327 1.589 0.633 0.327 0.700 0.400 CB 1.332 6 residues pruned to eliminate duplicates Z: 9 5.658 1.788 0.248 0.330 0.750 0.500 CB 1.440 9 residues pruned to eliminate duplicates 6 1.956 1.194 1.015 0.400 0.600 0.400 CB 0.673 ? Z: 14 4.045 1.606 0.101 0.810 0.923 0.923 CB 0.524 Z: 7 2.070 1.410 0.303 0.158 0.667 0.167 O 1.050 Z: 8 2.818 1.577 0.509 0.239 0.571 0.286 N 1.060 Z: 10 2.175 1.739 0.067 0.188 0.444 0.111 CB 1.277 7 1.894 1.321 0.123 0.269 0.667 0.500 O 1.017 ? 7 1.918 1.377 0.365 0.258 0.500 0.333 CB 1.099 ? 7 1.896 1.343 0.623 0.387 0.667 0.667 CB 0.601 ? 6 1.283 1.338 0.199 0.471 0.400 0.400 CB 0.921 ? Z: 6 2.750 1.428 1.103 0.430 0.600 0.600 CB 0.734 Z: 12 8.152 1.704 0.467 0.760 0.727 0.636 N 1.073 6 0.557 1.310 0.154 0.416 0.600 0.400 CB 0.300 ? Z: 8 5.887 1.686 0.311 0.820 0.857 0.429 CB 0.890 Z: 8 8.026 1.688 0.324 0.839 1.000 0.857 CB 1.014 16 residues pruned to eliminate duplicates Z: 7 3.194 1.440 0.308 0.319 0.833 0.500 CB 1.014 Z: 13 7.154 1.531 0.422 0.426 0.917 0.667 CB 1.118 12 residues pruned to eliminate duplicates Z: 6 2.882 1.666 0.214 0.300 0.600 0.400 CB 1.329 Z: 8 3.897 1.684 0.372 0.359 0.857 0.429 CB 0.866 Z: 14 5.293 1.665 0.225 0.208 0.846 0.615 CB 1.201 Z: 9 2.838 1.425 0.628 0.242 0.750 0.375 N 0.777 Z: 7 3.876 1.687 0.431 0.606 0.833 0.500 CB 0.711 9 1.705 1.370 0.212 0.261 0.625 0.375 CB 0.763 ? Z: 7 3.035 1.291 0.199 0.586 1.000 0.667 O 0.737 Z: 6 3.065 1.589 0.429 0.642 0.800 0.600 CB 0.660 Z: 10 3.895 1.383 0.362 0.415 0.889 0.444 CB 0.847 Z: 13 3.342 1.400 0.070 0.269 0.833 0.500 CB 1.005 Z: 6 2.182 1.144 0.628 0.485 0.800 0.600 CB 0.665 Z: 7 2.864 1.628 0.167 0.322 0.667 0.167 N 1.123 Z: 6 3.314 1.773 0.081 0.631 0.800 0.600 CB 0.854 Z: 9 3.183 1.578 0.020 0.218 0.750 0.375 O 1.299 Z: 15 5.871 1.667 0.264 0.319 0.786 0.357 CB 1.157 15 residues pruned to eliminate duplicates Z: 8 4.597 1.604 0.406 0.306 0.714 0.571 N 1.339 Z: 9 4.226 1.592 0.635 0.256 0.750 0.500 CB 1.012 Z: 7 3.474 1.605 0.711 0.220 0.667 0.500 N 1.077 Z: 9 2.779 1.469 -0.044 0.444 0.750 0.375 CB 0.987 Z: 10 5.356 1.720 0.519 0.361 0.778 0.556 CB 1.020 11 residues pruned to eliminate duplicates Z: 7 2.345 1.822 0.169 0.292 0.500 0.333 CB 1.134 Z: 6 3.115 1.524 0.185 0.356 0.800 0.600 N 1.125 7 residues pruned to eliminate duplicates Z: 13 5.195 1.681 0.285 0.246 0.750 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 7 3.065 1.378 0.270 0.617 0.833 0.500 CB 0.768 Z: 6 6.127 1.794 0.301 0.720 0.800 0.600 N 1.202 6 residues pruned to eliminate duplicates Z: 8 3.187 1.351 0.655 0.241 0.714 0.286 CB 1.018 Z: 7 2.517 1.469 0.637 0.258 0.667 0.667 N 0.845 6 1.647 1.331 -0.121 0.417 0.800 0.600 CB 0.858 ? Z: 11 5.063 1.463 0.474 0.376 0.800 0.300 N 1.059 Z: 6 4.365 1.876 0.390 0.222 0.800 0.400 O 1.297 6 1.315 1.205 0.461 0.358 0.600 0.400 N 0.649 ? Z: 6 6.974 1.714 0.780 0.452 1.000 0.800 CB 1.074 7 residues pruned to eliminate duplicates Z: 12 5.629 1.713 0.262 0.502 0.636 0.455 CB 1.232 11 residues pruned to eliminate duplicates Z: 6 2.339 1.592 0.367 0.299 0.600 0.400 CB 1.003 Z: 6 2.427 1.142 1.026 0.357 0.800 0.600 N 0.684 Z: 10 3.091 1.494 0.028 0.291 0.778 0.444 N 1.090 Z: 9 2.724 1.400 0.797 0.187 0.500 0.250 CB 1.114 Z: 7 3.159 1.584 0.904 0.569 0.667 0.500 CB 0.600 7 residues pruned to eliminate duplicates Z: 10 8.169 1.843 0.176 0.798 0.889 0.556 CB 1.090 16 residues pruned to eliminate duplicates Z: 8 6.060 1.536 0.661 0.420 0.857 0.429 CB 1.139 Z: 8 4.936 1.507 0.443 0.469 0.857 0.571 CB 1.033 Z: 11 4.567 1.469 -0.013 0.750 0.900 0.400 CB 0.886 8 residues pruned to eliminate duplicates Z: 14 5.918 1.518 0.322 0.296 0.769 0.385 CB 1.335 14 residues pruned to eliminate duplicates Z: 7 3.113 1.360 0.486 0.281 0.833 0.500 CB 0.966 Z: 14 4.013 1.524 0.393 0.313 0.769 0.385 CB 0.839 Z: 9 5.426 1.328 0.603 0.836 0.875 0.500 CB 0.771 Z: 7 4.743 1.584 0.510 0.395 0.667 0.500 CB 1.357 Z: 6 2.851 1.843 -0.062 0.365 0.800 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 8 4.133 1.361 0.474 0.491 0.857 0.714 N 0.916 Using tripeptides from previous cycle as seeds Z: 6 2.200 1.821 0.101 0.343 0.400 0.200 CB 1.456 6 residues pruned to eliminate duplicates Z: 10 5.334 1.759 0.215 0.332 0.667 0.333 CB 1.500 10 residues pruned to eliminate duplicates Z: 9 9.758 1.915 0.332 0.340 1.000 0.375 CB 1.610 23 residues pruned to eliminate duplicates Z: 7 3.561 1.562 0.220 0.370 0.833 0.500 N 1.053 7 residues pruned to eliminate duplicates Z: 9 4.285 1.703 0.312 0.334 0.625 0.250 O 1.301 9 residues pruned to eliminate duplicates Z: 9 5.359 1.890 0.126 0.269 0.750 0.375 O 1.543 9 residues pruned to eliminate duplicates Z: 9 3.510 1.885 0.340 0.281 0.375 0.125 CB 1.678 9 residues pruned to eliminate duplicates Z: 7 4.244 1.921 0.187 0.709 1.000 0.667 CB 0.628 Z: 7 6.020 1.444 0.487 0.807 1.000 0.667 CB 0.876 6 residues pruned to eliminate duplicates Z: 6 3.375 1.497 0.443 0.640 1.000 0.600 CB 0.613 5 residues pruned to eliminate duplicates Z: 9 9.977 1.495 0.734 0.788 0.875 0.875 CB 1.208 Z: 8 10.776 1.760 0.571 0.822 1.000 0.714 CB 1.115 16 residues pruned to eliminate duplicates Z: 9 6.043 1.541 0.368 0.656 0.750 0.500 CB 1.168 11 residues pruned to eliminate duplicates Z: 11 3.561 1.342 0.342 0.807 0.700 0.500 N 0.684 11 residues pruned to eliminate duplicates Z: 7 4.673 1.749 0.414 0.331 0.667 0.500 N 1.393 7 residues pruned to eliminate duplicates Z: 7 5.454 1.651 0.815 0.466 0.667 0.500 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 8.662 1.770 0.440 0.755 0.833 0.833 CB 1.326 9 residues pruned to eliminate duplicates Z: 6 6.493 1.749 0.220 0.782 1.000 0.400 CB 1.061 Z: 6 5.223 1.860 0.092 0.775 0.800 0.600 CB 1.127 6 residues pruned to eliminate duplicates Z: 8 3.659 1.810 0.010 0.543 0.571 0.429 CB 1.269 15 residues pruned to eliminate duplicates Z: 7 7.881 1.823 0.340 0.836 0.833 0.833 CB 1.184 Z: 7 10.374 1.878 0.392 0.781 1.000 0.333 CB 1.265 7 residues pruned to eliminate duplicates Z: 7 13.612 1.882 0.616 0.863 1.000 0.500 CB 1.340 7 residues pruned to eliminate duplicates Z: 7 8.496 1.678 0.810 0.689 0.833 0.500 O 1.152 7 residues pruned to eliminate duplicates Z: 7 5.851 1.775 0.496 0.545 0.667 0.500 N 1.291 7 residues pruned to eliminate duplicates Z: 8 2.742 1.685 0.410 0.312 0.429 0.429 CB 1.254 6 residues pruned to eliminate duplicates Z: 7 4.193 1.701 0.144 0.505 0.833 0.333 CB 1.050 8 residues pruned to eliminate duplicates Z: 9 8.378 1.571 0.541 0.575 0.875 0.375 CB 1.301 7 residues pruned to eliminate duplicates Z: 6 2.863 1.748 0.095 0.522 0.600 0.400 O 1.091 6 residues pruned to eliminate duplicates Z: 10 4.602 1.785 0.246 0.436 0.667 0.556 CB 1.105 10 residues pruned to eliminate duplicates Z: 10 11.523 1.808 0.712 0.774 0.778 0.778 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 10.186 1.801 0.449 0.786 0.875 0.625 O 1.226 9 residues pruned to eliminate duplicates Z: 11 10.475 1.677 0.718 0.481 0.800 0.600 O 1.464 6 residues pruned to eliminate duplicates Z: 9 9.017 1.595 0.608 0.744 0.750 0.625 N 1.332 9 residues pruned to eliminate duplicates Z: 8 4.738 1.604 0.769 0.556 0.714 0.143 CB 0.836 Z: 9 7.536 1.654 0.622 0.477 0.750 0.500 O 1.356 7 residues pruned to eliminate duplicates Z: 6 4.367 1.394 0.027 0.673 1.000 0.800 N 1.164 Z: 7 4.548 1.044 0.815 0.641 1.000 0.500 CB 0.859 Z: 6 5.006 1.210 0.730 0.845 1.000 0.800 CB 0.795 6 residues pruned to eliminate duplicates Z: 6 4.925 1.224 0.694 0.823 1.000 0.800 CB 0.803 6 residues pruned to eliminate duplicates Z: 9 3.790 1.406 0.441 0.491 0.750 0.375 CB 0.890 Z: 7 4.367 1.314 0.415 0.744 0.833 0.333 CB 0.925 12 residues pruned to eliminate duplicates Z: 7 5.903 1.396 0.342 0.742 1.000 0.500 O 1.036 7 residues pruned to eliminate duplicates Z: 9 2.994 1.491 0.507 0.240 0.625 0.500 CB 1.019 9 residues pruned to eliminate duplicates Z: 8 7.255 1.582 0.412 0.465 1.000 0.429 CB 1.271 Z: 10 8.765 1.722 0.216 0.869 1.000 0.889 CB 1.019 10 residues pruned to eliminate duplicates Z: 13 8.099 1.419 0.540 0.622 0.917 0.500 CB 1.040 12 residues pruned to eliminate duplicates Z: 16 16.351 1.673 0.474 0.888 1.000 0.867 CB 1.233 16 residues pruned to eliminate duplicates Z: 16 17.497 1.712 0.582 0.854 0.933 0.667 CB 1.320 15 residues pruned to eliminate duplicates Z: 15 14.243 1.665 0.353 0.805 0.929 0.643 CB 1.393 15 residues pruned to eliminate duplicates Z: 10 8.750 1.675 0.428 0.735 0.889 0.667 CB 1.111 10 residues pruned to eliminate duplicates Z: 16 11.143 1.693 0.472 0.629 0.800 0.667 CB 1.279 16 residues pruned to eliminate duplicates Z: 7 4.943 1.667 0.400 0.431 0.833 0.333 N 1.114 7 residues pruned to eliminate duplicates Z: 6 6.546 1.807 0.370 0.558 0.800 0.200 O 1.398 6 residues pruned to eliminate duplicates Z: 16 10.488 1.792 0.174 0.513 0.933 0.400 CB 1.361 16 residues pruned to eliminate duplicates Z: 8 6.725 1.660 0.361 0.601 0.857 0.143 CB 1.192 Z: 7 5.255 1.686 0.673 0.491 0.833 0.500 O 0.922 7 residues pruned to eliminate duplicates Z: 7 7.179 1.757 0.136 0.741 0.833 0.167 CB 1.420 15 residues pruned to eliminate duplicates Z: 13 13.717 1.865 0.504 0.804 0.833 0.667 CB 1.298 14 residues pruned to eliminate duplicates Z: 11 9.530 1.802 0.215 0.718 0.900 0.700 O 1.255 11 residues pruned to eliminate duplicates Z: 11 9.309 1.731 0.440 0.483 0.900 0.300 N 1.335 11 residues pruned to eliminate duplicates Z: 6 6.911 1.851 0.424 0.606 0.800 0.800 O 1.326 Z: 9 12.202 1.944 0.324 0.726 0.875 0.625 CB 1.563 15 residues pruned to eliminate duplicates Z: 12 6.098 1.712 0.510 0.307 0.636 0.364 CB 1.386 12 residues pruned to eliminate duplicates Z: 8 5.124 1.621 0.524 0.346 0.714 0.286 O 1.298 8 residues pruned to eliminate duplicates Z: 8 10.017 1.956 0.550 0.588 0.857 0.714 N 1.339 10 residues pruned to eliminate duplicates Z: 10 11.589 1.833 0.955 0.637 0.778 0.444 CB 1.219 8 residues pruned to eliminate duplicates Z: 7 8.266 1.710 0.591 0.653 0.833 0.500 CB 1.291 7 residues pruned to eliminate duplicates Z: 9 3.915 1.729 0.091 0.498 0.625 0.125 CB 1.176 9 residues pruned to eliminate duplicates Z: 6 2.242 1.472 0.449 0.484 0.800 0.400 N 0.597 6 1.366 1.257 0.518 0.283 0.600 0.200 N 0.681 ? Z: 6 3.717 1.556 0.280 0.326 0.800 0.200 N 1.264 5 residues pruned to eliminate duplicates Z: 9 7.462 1.715 0.094 0.564 1.000 0.625 O 1.321 5 residues pruned to eliminate duplicates Z: 6 3.363 1.753 -0.021 0.394 0.800 0.400 O 1.226 Z: 7 7.683 1.791 0.189 0.503 1.000 0.833 N 1.468 13 residues pruned to eliminate duplicates Z: 7 3.057 1.746 0.287 0.204 0.667 0.500 N 1.184 Z: 7 8.714 1.672 0.562 0.833 0.833 0.667 O 1.227 7 residues pruned to eliminate duplicates Z: 8 9.119 1.767 0.539 0.698 0.857 0.571 CB 1.234 7 residues pruned to eliminate duplicates Z: 13 12.390 1.691 0.313 0.835 1.000 0.583 N 1.207 7 residues pruned to eliminate duplicates Z: 11 11.173 1.735 0.377 0.878 0.800 0.700 CB 1.341 11 residues pruned to eliminate duplicates Z: 11 14.579 1.910 0.438 0.771 0.900 0.400 CB 1.468 20 residues pruned to eliminate duplicates Z: 12 8.821 1.756 0.241 0.744 0.727 0.636 O 1.349 12 residues pruned to eliminate duplicates Z: 12 16.541 1.938 0.570 0.811 0.909 0.909 CB 1.376 12 residues pruned to eliminate duplicates Z: 11 11.648 1.857 0.246 0.783 0.900 0.700 O 1.378 11 residues pruned to eliminate duplicates Z: 8 4.635 1.712 0.110 0.533 0.857 0.429 CB 1.042 7 residues pruned to eliminate duplicates Z: 10 7.126 1.529 0.369 0.502 0.889 0.222 O 1.274 7 residues pruned to eliminate duplicates 6 1.836 1.527 0.656 0.576 0.600 0.600 N 0.503 ? Z: 7 5.705 1.752 0.494 0.528 0.833 0.667 CB 1.038 7 residues pruned to eliminate duplicates Z: 10 4.364 1.615 0.365 0.233 0.667 0.333 N 1.351 9 residues pruned to eliminate duplicates Z: 6 6.503 1.831 0.134 0.447 1.000 0.400 O 1.478 Z: 6 4.366 1.441 0.783 0.371 0.800 0.800 O 1.091 Z: 6 4.446 1.849 0.242 0.768 0.600 0.400 N 1.137 11 residues pruned to eliminate duplicates Z: 9 11.754 1.729 0.522 0.834 1.000 0.750 CB 1.184 12 residues pruned to eliminate duplicates Z: 9 14.243 1.758 0.585 0.813 1.000 0.750 N 1.376 9 residues pruned to eliminate duplicates Z: 6 6.159 1.746 0.414 0.689 1.000 0.600 CB 0.938 6 residues pruned to eliminate duplicates Z: 8 3.827 1.494 0.629 0.247 0.857 0.286 CB 0.928 6 residues pruned to eliminate duplicates Z: 10 12.959 1.718 0.331 0.829 1.000 0.889 CB 1.422 10 residues pruned to eliminate duplicates Z: 9 3.967 1.737 0.420 0.403 0.500 0.375 N 1.261 9 residues pruned to eliminate duplicates Z: 9 3.923 1.693 0.232 0.372 0.625 0.375 N 1.220 Z: 7 3.854 1.545 0.442 0.371 0.667 0.333 O 1.217 Z: 10 3.769 1.672 0.116 0.299 0.667 0.333 CB 1.263 6 residues pruned to eliminate duplicates Z: 9 5.365 1.762 0.259 0.569 0.750 0.625 N 1.067 8 residues pruned to eliminate duplicates Z: 16 11.765 1.703 0.369 0.789 0.867 0.533 CB 1.166 7 residues pruned to eliminate duplicates Z: 12 10.206 1.692 0.130 0.831 1.000 0.727 CB 1.209 12 residues pruned to eliminate duplicates Z: 6 4.240 1.617 0.259 0.667 0.800 0.400 N 0.998 6 residues pruned to eliminate duplicates Z: 9 5.868 1.629 0.569 0.437 0.750 0.500 N 1.155 Z: 13 9.220 1.694 0.238 0.752 0.917 0.500 CB 1.106 23 residues pruned to eliminate duplicates Z: 11 11.901 1.743 0.378 0.855 1.000 0.700 CB 1.156 11 residues pruned to eliminate duplicates Z: 14 11.412 1.743 0.330 0.795 0.846 0.615 CB 1.246 14 residues pruned to eliminate duplicates Z: 9 6.274 1.767 -0.006 0.661 0.875 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 9 5.952 1.767 0.190 0.709 0.875 0.250 CB 0.946 9 residues pruned to eliminate duplicates Z: 10 9.692 1.797 0.625 0.740 0.889 0.778 CB 1.003 10 residues pruned to eliminate duplicates Z: 16 8.017 1.586 0.432 0.537 0.800 0.733 CB 1.098 9 residues pruned to eliminate duplicates Z: 12 3.866 1.488 0.286 0.374 0.636 0.182 CB 1.095 7 residues pruned to eliminate duplicates Z: 7 8.981 1.532 0.637 0.843 1.000 0.500 N 1.089 7 residues pruned to eliminate duplicates Z: 6 2.148 1.197 0.115 0.651 0.800 0.200 N 0.782 6 residues pruned to eliminate duplicates Z: 8 3.286 1.665 0.396 0.360 0.429 0.286 CB 1.449 Z: 6 3.762 1.761 0.570 0.260 0.600 0.200 N 1.335 12 residues pruned to eliminate duplicates Z: 9 4.458 1.489 0.798 0.537 0.750 0.375 CB 0.757 9 residues pruned to eliminate duplicates Z: 8 5.599 1.562 0.737 0.278 0.857 0.286 N 1.170 7 residues pruned to eliminate duplicates 6 1.996 1.421 0.371 0.429 0.600 0.600 CB 0.822 ? Z: 8 4.678 1.703 0.742 0.368 0.714 0.429 CB 0.960 Z: 6 2.839 1.515 0.547 0.206 0.800 0.200 CB 0.959 Z: 8 8.631 2.021 0.372 0.618 0.714 0.571 CB 1.474 7 residues pruned to eliminate duplicates Z: 9 6.788 1.576 0.486 0.500 0.875 0.625 N 1.171 9 residues pruned to eliminate duplicates Z: 7 12.418 1.796 0.589 0.702 1.000 0.667 CB 1.478 7 residues pruned to eliminate duplicates Z: 7 10.764 1.724 0.554 0.793 1.000 0.833 CB 1.268 7 residues pruned to eliminate duplicates Z: 15 8.710 1.834 0.343 0.268 0.857 0.571 CB 1.436 28 residues pruned to eliminate duplicates Z: 10 9.593 1.653 0.405 0.624 1.000 0.778 N 1.225 10 residues pruned to eliminate duplicates Z: 13 6.907 1.898 0.217 0.311 0.750 0.417 CB 1.419 13 residues pruned to eliminate duplicates Z: 27 9.205 1.785 0.169 0.369 0.808 0.269 CB 1.233 27 residues pruned to eliminate duplicates Z: 7 12.224 1.888 0.377 0.743 1.000 0.833 O 1.544 15 residues pruned to eliminate duplicates Z: 10 12.401 1.856 0.282 0.655 0.889 0.444 CB 1.691 13 residues pruned to eliminate duplicates Z: 6 4.968 1.426 0.502 0.646 0.800 0.200 O 1.131 6 residues pruned to eliminate duplicates Z: 8 5.719 1.879 0.069 0.526 0.857 0.143 O 1.225 6 residues pruned to eliminate duplicates Z: 7 4.559 1.843 0.014 0.717 1.000 0.333 CB 0.818 7 residues pruned to eliminate duplicates Z: 9 11.564 1.888 0.432 0.372 1.000 0.375 CB 1.735 Z: 10 10.671 1.750 0.559 0.363 1.000 0.444 O 1.511 18 residues pruned to eliminate duplicates Z: 10 8.124 1.794 0.242 0.585 0.889 0.556 O 1.260 10 residues pruned to eliminate duplicates Z: 10 10.173 1.895 0.470 0.395 0.889 0.222 CB 1.529 Z: 15 7.841 1.846 0.408 0.299 0.714 0.500 CB 1.413 15 residues pruned to eliminate duplicates Z: 12 9.928 1.888 0.417 0.559 0.818 0.636 CB 1.291 21 residues pruned to eliminate duplicates Z: 10 10.287 1.879 0.240 0.731 0.889 0.667 O 1.345 10 residues pruned to eliminate duplicates Z: 7 6.047 2.014 -0.002 0.633 0.833 0.667 O 1.300 7 residues pruned to eliminate duplicates Z: 13 13.417 1.862 0.510 0.575 0.917 0.500 CB 1.397 26 residues pruned to eliminate duplicates Z: 18 9.408 1.749 0.673 0.404 0.647 0.353 CB 1.334 18 residues pruned to eliminate duplicates Z: 16 11.016 1.875 0.398 0.510 0.800 0.333 CB 1.343 25 residues pruned to eliminate duplicates 265 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 9 E: 10 F: 7 G: 7 H: 7 I: 10 J: 10 K: 6 L: 11 M: 8 N: 17 O: 14 P: 11 Q: 13 R: 18 S: 13 T: 15 U: 8 V: 32 W: 18 CC for partial structure against native data = 13.34 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.415, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.603 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.643 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.653 for dens.mod. cycle 4 = 0.300, Contrast = 0.556, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2434 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 618 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.851 1.637 0.360 0.385 0.600 0.400 CB 1.458 B: 6 4.051 2.040 0.100 0.447 0.800 0.600 CB 1.066 C: 6 4.189 1.668 0.523 0.328 0.600 0.600 CA 1.484 D: 6 7.684 1.950 0.355 0.837 0.800 0.600 CB 1.216 E: 15 4.786 1.872 0.039 0.321 0.714 0.429 CB 1.121 F: 7 3.163 1.609 0.724 0.400 0.667 0.500 CB 0.776 G: 9 7.054 1.688 0.676 0.715 0.875 0.625 CB 0.829 H: 13 6.614 1.709 0.373 0.240 0.750 0.500 N 1.466 I: 8 10.756 1.992 0.315 0.763 0.857 0.857 CB 1.433 J: 6 2.937 1.629 0.211 0.358 0.600 0.400 CB 1.293 K: 12 4.142 1.612 0.432 0.243 0.727 0.364 N 1.001 L: 6 4.331 1.919 0.009 0.568 0.800 0.600 CB 1.171 M: 14 6.770 1.756 0.551 0.377 0.769 0.462 CB 1.022 N: 9 6.485 2.083 0.184 0.724 0.875 0.875 CB 0.868 O: 6 10.699 1.877 0.857 0.793 0.800 0.800 CB 1.327 P: 7 2.690 1.613 0.138 0.362 0.667 0.667 CB 1.041 Q: 7 3.102 1.809 0.126 0.469 0.667 0.500 CB 0.963 R: 6 8.471 1.766 0.464 0.834 1.000 0.800 CB 1.099 S: 6 4.001 1.635 0.813 0.292 0.600 0.400 N 1.270 T: 10 13.203 1.830 0.579 0.657 0.889 0.556 CB 1.481 7 residues pruned to eliminate duplicates U: 9 7.260 1.742 0.643 0.442 0.750 0.625 CB 1.270 9 residues pruned to eliminate duplicates V: 9 2.970 1.768 0.310 0.179 0.625 0.500 CB 1.069 6 1.017 1.240 0.739 0.284 0.400 0.400 N 0.673 ? W: 11 10.165 1.592 0.550 0.848 0.900 0.500 CB 1.073 X: 6 8.702 1.813 0.273 0.769 1.000 1.000 O 1.329 6 residues pruned to eliminate duplicates Y: 21 11.530 1.934 0.288 0.393 0.750 0.300 CB 1.545 Z: 6 12.829 1.946 0.503 0.801 1.000 0.400 CB 1.508 Z: 6 3.167 1.877 0.011 0.495 0.800 0.600 CB 0.937 Z: 7 14.333 1.941 0.554 0.783 1.000 0.667 N 1.513 Z: 6 7.781 1.792 0.540 0.614 0.800 0.600 N 1.415 Z: 7 4.182 1.929 0.081 0.464 0.667 0.500 CB 1.274 Z: 6 8.537 1.696 0.403 0.789 1.000 0.800 O 1.245 6 residues pruned to eliminate duplicates Z: 9 2.743 1.759 -0.130 0.374 0.750 0.375 CB 0.965 9 residues pruned to eliminate duplicates Z: 6 5.103 1.680 0.328 0.421 0.800 0.400 N 1.388 Z: 9 4.951 1.663 0.138 0.446 0.875 0.500 CB 1.118 5 residues pruned to eliminate duplicates Z: 6 3.346 1.763 0.158 0.457 0.800 0.800 CB 0.957 Z: 8 4.651 1.368 0.706 0.753 0.571 0.429 N 1.052 Z: 7 4.402 1.399 0.722 0.519 0.833 0.500 CB 0.879 Z: 6 4.544 1.706 0.383 0.559 0.800 0.800 CB 1.017 6 residues pruned to eliminate duplicates 7 1.569 1.365 0.492 0.249 0.667 0.500 CB 0.630 ? Z: 7 2.094 2.051 -0.078 0.322 0.333 0.333 CB 1.650 6 1.694 1.453 0.700 0.481 0.800 0.400 CB 0.391 ? Z: 6 2.164 1.491 0.405 0.286 0.600 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 4.280 1.528 0.531 0.345 0.800 0.600 O 1.210 Z: 31 15.525 1.895 0.296 0.413 0.933 0.400 CB 1.354 36 residues pruned to eliminate duplicates Z: 7 3.082 1.613 0.302 0.484 0.667 0.667 CB 0.913 7 residues pruned to eliminate duplicates Z: 7 2.738 1.290 0.504 0.244 0.833 0.333 CB 0.929 Z: 7 7.383 1.837 -0.096 0.727 1.000 0.667 O 1.479 7 residues pruned to eliminate duplicates Z: 8 4.215 1.541 0.700 0.296 0.571 0.429 O 1.337 Z: 7 2.976 1.423 1.294 0.085 0.667 0.500 N 0.955 Z: 9 10.399 1.966 0.341 0.756 0.875 0.750 CB 1.269 7 residues pruned to eliminate duplicates Z: 7 7.750 1.514 0.243 0.831 1.000 0.667 N 1.264 Z: 6 4.674 1.545 0.827 0.291 0.800 0.600 CB 1.170 Z: 15 5.471 1.820 0.284 0.391 0.786 0.429 CB 0.894 15 residues pruned to eliminate duplicates Z: 9 5.139 1.921 0.020 0.325 0.875 0.500 CB 1.284 Z: 6 5.116 1.978 0.325 0.722 0.800 0.400 CB 0.893 7 residues pruned to eliminate duplicates Z: 8 3.346 1.676 0.404 0.213 0.714 0.571 CB 1.056 Z: 7 4.416 1.461 0.621 0.355 0.833 0.667 CB 1.068 Z: 6 2.851 1.349 0.144 0.596 0.800 0.400 CB 0.943 Z: 8 3.581 1.306 0.393 0.643 0.857 0.571 N 0.759 Z: 13 3.562 1.593 0.347 0.188 0.750 0.333 CB 0.929 Z: 6 6.004 2.010 0.384 0.771 0.600 0.600 CB 1.265 Z: 8 6.875 1.729 0.639 0.725 0.857 0.571 CB 0.873 6 residues pruned to eliminate duplicates Z: 6 6.053 1.703 0.480 0.745 1.000 0.600 CB 0.863 Z: 6 3.799 1.696 0.488 0.288 0.600 0.600 N 1.423 Z: 11 8.888 1.702 0.308 0.741 0.900 0.700 CB 1.129 Z: 7 3.158 1.668 0.437 0.396 0.833 0.500 CB 0.720 Z: 8 3.723 1.582 0.250 0.235 0.714 0.429 CB 1.355 Z: 12 8.550 1.894 0.315 0.557 0.818 0.455 CB 1.197 7 residues pruned to eliminate duplicates Z: 10 3.677 1.588 0.560 0.273 0.778 0.444 CB 0.823 Z: 10 4.966 1.510 0.360 0.425 0.778 0.333 CB 1.121 Z: 7 9.923 2.045 0.291 0.829 1.000 1.000 CB 1.155 8 residues pruned to eliminate duplicates Z: 8 6.549 1.812 0.143 0.688 0.714 0.571 CB 1.409 16 residues pruned to eliminate duplicates Z: 7 5.428 1.268 0.272 0.672 1.000 0.667 N 1.172 Z: 8 3.627 1.734 -0.068 0.393 0.714 0.571 N 1.329 9 1.782 1.263 0.456 0.182 0.750 0.500 CB 0.670 ? Z: 8 2.021 1.380 0.242 0.258 0.857 0.286 N 0.686 Z: 6 2.119 1.510 0.353 0.453 0.400 0.400 O 1.216 Z: 6 4.444 1.527 0.118 0.771 1.000 0.800 N 0.916 Z: 6 9.408 1.743 0.416 0.809 1.000 0.200 CB 1.302 Z: 9 7.698 1.612 1.005 0.778 0.625 0.500 CB 1.054 Z: 7 5.361 1.569 0.383 0.441 0.833 0.500 O 1.287 Z: 6 2.532 1.306 0.279 0.398 1.000 0.600 CB 0.754 Z: 6 5.204 1.494 0.810 0.505 0.800 0.600 CB 1.070 Z: 8 6.392 1.627 0.410 0.393 1.000 0.714 CB 1.180 Z: 14 8.211 1.706 0.308 0.505 0.769 0.385 N 1.319 Z: 7 3.152 1.547 0.150 0.560 0.833 0.667 CB 0.819 Z: 9 9.134 1.675 0.474 0.772 0.875 0.625 CB 1.175 Z: 6 3.564 1.702 0.051 0.602 0.800 0.400 O 1.011 6 residues pruned to eliminate duplicates Z: 6 2.440 1.564 0.023 0.364 0.800 0.600 CB 0.987 Z: 6 5.946 1.236 0.587 0.725 1.000 0.800 O 1.107 Z: 12 8.052 1.772 0.491 0.356 0.818 0.273 CB 1.312 9 residues pruned to eliminate duplicates Z: 6 4.379 1.830 0.331 0.503 0.800 0.600 CB 1.001 6 residues pruned to eliminate duplicates Z: 8 6.955 1.926 0.524 0.294 0.714 0.571 N 1.579 Z: 6 3.980 1.830 0.004 0.622 0.800 0.800 CB 1.079 6 residues pruned to eliminate duplicates Z: 6 14.157 1.877 0.739 0.846 1.000 1.000 CB 1.441 12 residues pruned to eliminate duplicates Z: 7 3.143 1.643 0.004 0.390 0.667 0.667 CB 1.311 Z: 8 5.702 1.677 0.992 0.271 0.714 0.429 CB 1.171 Z: 6 2.159 1.831 -0.237 0.371 1.000 0.400 CB 0.794 6 residues pruned to eliminate duplicates Z: 8 3.195 1.653 0.117 0.339 0.857 0.429 CB 0.909 Z: 8 4.849 1.210 0.082 0.816 1.000 1.000 N 1.064 Z: 6 3.520 1.779 0.247 0.504 0.600 0.400 CB 1.178 Z: 8 3.395 1.475 0.323 0.348 0.857 0.286 N 0.905 Z: 6 2.778 1.358 0.330 0.337 0.800 0.400 CB 1.028 Z: 6 4.945 1.835 0.327 0.596 0.800 0.800 CB 1.035 Z: 10 4.030 1.499 0.316 0.266 0.889 0.667 N 0.999 Z: 6 3.761 1.637 0.364 0.382 0.800 0.800 CB 1.067 Z: 11 6.522 1.573 0.383 0.357 0.900 0.500 N 1.228 9 residues pruned to eliminate duplicates Z: 14 5.767 1.384 0.609 0.319 0.769 0.231 CB 1.141 Z: 7 6.643 1.582 0.596 0.670 0.667 0.667 O 1.377 8 residues pruned to eliminate duplicates Z: 10 2.094 1.686 0.368 0.297 0.556 0.333 CB 0.684 10 residues pruned to eliminate duplicates Z: 10 5.130 1.537 0.448 0.267 0.778 0.556 N 1.288 Z: 6 10.433 1.915 0.413 0.717 1.000 0.600 CB 1.417 Z: 6 2.777 1.417 0.044 0.493 0.800 0.600 N 1.057 Z: 9 4.475 1.435 0.785 0.270 0.750 0.375 N 1.070 Z: 11 3.991 1.498 0.606 0.216 0.600 0.400 N 1.222 Z: 12 7.970 1.787 0.582 0.286 0.727 0.364 O 1.488 8 residues pruned to eliminate duplicates Z: 11 3.320 1.449 0.442 0.232 0.600 0.300 CB 1.145 Z: 14 4.240 1.528 0.660 0.140 0.692 0.462 CB 1.047 Z: 6 4.144 1.549 0.421 0.559 0.800 0.600 CB 0.993 Z: 13 4.654 1.550 0.401 0.311 0.583 0.333 CB 1.308 13 residues pruned to eliminate duplicates Z: 15 5.491 1.527 0.595 0.212 0.714 0.357 N 1.185 Z: 8 5.544 1.896 0.564 0.542 0.571 0.286 CB 1.188 Z: 7 3.423 1.541 0.486 0.396 0.667 0.333 N 1.021 6 1.892 1.241 0.748 0.537 0.400 0.400 O 0.940 ? 6 1.023 1.462 0.238 0.284 0.600 0.600 CB 0.538 ? Z: 6 5.925 1.827 0.676 0.513 0.600 0.400 N 1.423 Z: 12 3.132 1.575 0.399 0.283 0.545 0.364 CB 1.004 Z: 7 9.137 1.976 0.741 0.374 0.833 0.500 CB 1.488 Z: 9 5.069 1.493 0.327 0.463 0.875 0.625 C 1.073 Z: 6 2.999 1.244 0.411 0.493 0.800 0.600 CB 0.962 Z: 10 5.629 1.850 0.198 0.436 0.778 0.333 CB 1.164 Z: 11 11.752 1.728 0.611 0.781 0.900 0.800 CB 1.158 6 1.978 1.226 0.466 0.276 0.600 0.600 CB 1.056 ? Z: 6 2.563 1.472 0.384 0.300 0.800 0.400 CB 0.880 Z: 7 3.095 1.550 0.722 0.286 0.500 0.333 N 1.205 Z: 12 3.285 1.666 0.358 0.209 0.727 0.273 CB 0.849 Z: 8 2.990 1.638 0.387 0.332 0.571 0.429 CB 1.047 Z: 9 5.878 1.844 0.946 0.339 0.625 0.375 CB 1.104 Z: 6 2.466 1.534 0.046 0.374 1.000 0.400 CB 0.786 6 1.925 1.437 0.461 0.485 0.600 0.600 O 0.694 ? Z: 6 4.516 1.525 0.801 0.216 0.800 0.600 N 1.284 5 residues pruned to eliminate duplicates Z: 6 2.875 1.610 0.330 0.286 0.800 0.600 CB 0.955 Z: 10 13.369 1.690 0.707 0.756 0.889 0.667 CB 1.383 6 1.454 1.308 0.466 0.414 0.600 0.400 CB 0.618 ? Z: 7 2.745 1.405 0.355 0.371 0.833 0.333 O 0.812 Z: 7 2.349 1.426 0.218 0.328 0.667 0.333 N 1.000 7 1.385 1.500 0.103 0.240 0.667 0.500 CB 0.693 ? Z: 6 4.076 1.777 0.559 0.273 0.600 0.200 O 1.420 Z: 6 2.750 1.543 0.523 0.216 0.600 0.400 N 1.218 Z: 6 3.286 1.488 0.339 0.202 0.800 0.600 CA 1.314 Z: 7 4.877 1.568 0.550 0.340 0.833 0.500 N 1.170 8 residues pruned to eliminate duplicates Z: 8 6.808 1.539 0.383 0.478 1.000 0.714 CB 1.235 6 1.937 1.487 0.092 0.100 0.800 0.200 CB 1.111 ? Z: 6 4.329 1.612 0.309 0.499 1.000 0.800 CB 0.918 6 1.996 1.602 0.161 0.286 0.800 0.800 CB 0.763 ? Z: 7 5.231 1.655 0.482 0.320 0.833 0.500 CB 1.275 Z: 8 4.140 1.564 0.236 0.383 0.714 0.286 O 1.283 Z: 7 2.410 1.528 0.458 0.531 1.000 0.667 CB 0.428 6 1.976 1.263 0.051 0.315 0.800 0.200 CB 1.021 ? Z: 8 5.474 1.809 0.140 0.737 0.857 0.571 CB 0.946 7 residues pruned to eliminate duplicates Z: 6 2.915 1.709 0.643 0.487 0.800 0.400 CB 0.588 Z: 8 2.528 1.143 0.466 0.219 0.857 0.143 CB 0.925 6 1.123 1.475 0.205 0.435 0.800 0.400 CB 0.378 ? Z: 10 3.358 1.610 0.226 0.189 0.889 0.444 CB 0.925 Z: 10 9.692 1.631 0.467 0.612 0.889 0.556 N 1.366 Z: 7 10.160 1.802 0.791 0.507 0.833 0.667 CB 1.531 7 residues pruned to eliminate duplicates Z: 24 9.822 1.819 0.374 0.342 0.783 0.348 CB 1.244 34 residues pruned to eliminate duplicates Z: 6 3.775 1.424 0.692 0.483 0.800 0.600 CB 0.891 6 1.627 1.235 0.071 0.440 1.000 0.600 CB 0.585 ? Z: 9 3.050 1.411 0.489 0.223 0.750 0.250 N 0.947 Using tripeptides from previous cycle as seeds Z: 6 4.282 1.354 0.452 0.458 1.000 0.400 N 1.017 5 residues pruned to eliminate duplicates Z: 9 5.245 1.362 0.367 0.490 0.875 0.500 N 1.150 7 1.847 1.521 0.509 0.165 0.500 0.000 CB 0.987 ? Z: 6 5.111 1.468 0.505 0.362 1.000 0.600 N 1.200 Z: 8 6.243 1.427 0.394 0.581 1.000 0.571 CA 1.098 6 residues pruned to eliminate duplicates Z: 6 4.320 1.901 0.089 0.278 0.800 0.000 CB 1.500 7 residues pruned to eliminate duplicates 8 1.825 1.498 -0.001 0.132 0.571 0.143 O 1.277 ? Z: 8 10.722 1.725 0.690 0.677 0.857 0.714 O 1.377 Z: 8 9.531 1.755 0.341 0.826 1.000 0.857 N 1.154 9 residues pruned to eliminate duplicates Z: 7 12.735 1.734 0.556 0.878 1.000 1.000 N 1.399 7 residues pruned to eliminate duplicates Z: 13 7.020 1.586 0.342 0.520 0.917 0.667 CB 1.017 13 residues pruned to eliminate duplicates Z: 9 7.369 1.816 0.415 0.590 0.750 0.500 N 1.241 9 residues pruned to eliminate duplicates Z: 9 9.050 1.819 0.176 0.681 0.875 0.375 CB 1.448 7 residues pruned to eliminate duplicates Z: 7 14.245 1.843 0.645 0.779 1.000 0.833 N 1.499 16 residues pruned to eliminate duplicates Z: 8 10.111 1.659 0.598 0.863 0.857 0.714 CB 1.234 8 residues pruned to eliminate duplicates Z: 6 9.014 1.878 0.348 0.832 0.800 0.800 N 1.493 6 residues pruned to eliminate duplicates Z: 7 7.241 1.697 0.821 0.548 0.833 0.667 N 1.096 8 residues pruned to eliminate duplicates Z: 7 7.753 1.917 0.295 0.813 0.667 0.667 N 1.456 7 residues pruned to eliminate duplicates Z: 8 6.651 1.797 0.362 0.516 0.857 0.429 CB 1.179 Z: 6 8.235 1.850 0.140 0.758 1.000 0.400 O 1.388 8 residues pruned to eliminate duplicates Z: 6 7.076 1.812 0.086 0.797 1.000 0.600 CB 1.239 6 residues pruned to eliminate duplicates Z: 7 7.528 1.846 0.446 0.642 0.833 0.667 CB 1.209 6 residues pruned to eliminate duplicates Z: 8 8.229 1.615 0.598 0.745 0.857 0.429 CB 1.130 8 residues pruned to eliminate duplicates Z: 7 11.550 1.885 0.491 0.854 1.000 0.667 CB 1.239 7 residues pruned to eliminate duplicates Z: 6 9.580 1.837 0.498 0.718 1.000 0.400 O 1.279 6 residues pruned to eliminate duplicates Z: 6 8.348 2.068 0.469 0.629 0.800 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 10 6.589 1.889 0.317 0.327 0.778 0.333 CB 1.373 Z: 6 10.003 1.735 0.673 0.778 1.000 0.800 CB 1.206 9 residues pruned to eliminate duplicates Z: 6 6.483 1.722 0.781 0.680 0.800 0.800 N 1.001 6 residues pruned to eliminate duplicates Z: 9 6.214 1.762 0.499 0.559 0.750 0.375 CB 1.047 5 residues pruned to eliminate duplicates Z: 9 8.624 1.747 0.258 0.722 0.875 0.625 CB 1.297 9 residues pruned to eliminate duplicates Z: 10 14.766 1.910 0.575 0.810 0.889 0.667 CB 1.405 11 residues pruned to eliminate duplicates Z: 8 7.594 1.413 0.872 0.830 0.857 0.714 N 0.952 8 residues pruned to eliminate duplicates Z: 10 8.700 1.566 0.644 0.728 0.778 0.556 N 1.179 11 residues pruned to eliminate duplicates Z: 8 9.146 1.597 0.968 0.791 0.714 0.286 CB 1.193 8 residues pruned to eliminate duplicates Z: 7 9.835 1.641 0.739 0.549 1.000 0.833 CB 1.341 7 residues pruned to eliminate duplicates Z: 11 9.376 1.714 0.718 0.505 0.700 0.600 CB 1.431 Z: 6 8.052 1.783 0.546 0.606 1.000 1.000 CB 1.181 7 residues pruned to eliminate duplicates Z: 6 5.456 1.680 0.108 0.759 0.800 0.800 N 1.302 Z: 6 7.376 1.706 0.064 0.752 1.000 0.600 N 1.451 6 residues pruned to eliminate duplicates Z: 6 6.108 1.484 0.124 0.829 1.000 0.800 O 1.232 6 residues pruned to eliminate duplicates Z: 7 6.984 1.489 0.832 0.550 1.000 0.667 CB 0.996 Z: 6 5.906 1.399 0.591 0.824 1.000 0.800 CB 0.896 6 residues pruned to eliminate duplicates Z: 7 5.193 1.422 0.558 0.862 1.000 1.000 CB 0.703 7 residues pruned to eliminate duplicates Z: 9 6.404 1.569 0.629 0.525 0.750 0.375 N 1.152 Z: 10 9.748 1.540 0.757 0.706 0.889 0.556 O 1.120 15 residues pruned to eliminate duplicates Z: 6 5.559 1.571 0.390 0.590 0.800 0.200 CB 1.305 6 residues pruned to eliminate duplicates Z: 7 5.354 1.654 0.732 0.482 0.833 0.500 CB 0.932 7 residues pruned to eliminate duplicates Z: 9 6.882 1.522 0.719 0.718 0.750 0.500 CB 1.018 8 residues pruned to eliminate duplicates Z: 7 7.708 1.388 0.704 0.835 1.000 0.833 N 0.997 7 residues pruned to eliminate duplicates Z: 7 8.267 1.749 0.379 0.457 1.000 0.667 O 1.462 Z: 8 7.581 1.693 0.279 0.483 1.000 0.571 CB 1.347 7 residues pruned to eliminate duplicates Z: 12 13.677 1.490 0.822 0.780 1.000 0.545 N 1.187 18 residues pruned to eliminate duplicates Z: 11 16.429 1.790 0.637 0.825 1.000 0.900 N 1.338 10 residues pruned to eliminate duplicates Z: 10 14.385 1.740 0.527 0.832 1.000 0.778 CB 1.355 10 residues pruned to eliminate duplicates Z: 12 8.816 1.776 0.475 0.525 0.727 0.545 CB 1.361 12 residues pruned to eliminate duplicates Z: 10 11.514 1.804 0.341 0.784 0.889 0.778 CB 1.391 10 residues pruned to eliminate duplicates Z: 11 11.915 1.763 0.576 0.739 0.900 0.800 CB 1.217 11 residues pruned to eliminate duplicates Z: 15 16.862 1.892 0.411 0.683 0.929 0.643 N 1.537 11 residues pruned to eliminate duplicates Z: 15 12.962 1.873 0.183 0.823 0.857 0.857 CB 1.379 15 residues pruned to eliminate duplicates Z: 8 2.948 1.705 0.158 0.397 0.571 0.286 N 1.102 8 residues pruned to eliminate duplicates Z: 11 6.063 1.765 -0.020 0.533 0.800 0.300 CB 1.341 10 residues pruned to eliminate duplicates Z: 16 17.136 1.802 0.410 0.866 1.000 0.667 CB 1.275 17 residues pruned to eliminate duplicates Z: 18 14.452 1.747 0.519 0.808 0.941 0.706 CB 1.073 16 residues pruned to eliminate duplicates Z: 13 9.772 1.647 0.514 0.716 0.833 0.333 CB 1.117 13 residues pruned to eliminate duplicates Z: 7 11.360 1.994 0.521 0.826 0.833 0.833 CB 1.384 7 residues pruned to eliminate duplicates Z: 7 9.680 1.957 0.258 0.777 0.833 0.833 O 1.509 7 residues pruned to eliminate duplicates Z: 10 9.959 1.827 0.664 0.569 0.667 0.333 CB 1.531 8 residues pruned to eliminate duplicates Z: 10 15.271 1.975 0.904 0.733 0.778 0.667 CB 1.412 9 residues pruned to eliminate duplicates Z: 7 12.830 1.985 0.307 0.901 1.000 1.000 CB 1.441 7 residues pruned to eliminate duplicates Z: 10 11.939 1.922 0.652 0.565 0.778 0.333 N 1.513 10 residues pruned to eliminate duplicates Z: 11 8.219 1.879 0.723 0.436 0.700 0.100 CB 1.225 11 residues pruned to eliminate duplicates Z: 12 13.470 1.970 0.651 0.684 0.818 0.545 CB 1.290 12 residues pruned to eliminate duplicates Z: 9 4.390 1.889 0.345 0.367 0.500 0.125 CB 1.409 8 residues pruned to eliminate duplicates Z: 11 13.264 1.669 1.169 0.661 0.800 0.400 CB 1.248 11 residues pruned to eliminate duplicates Z: 11 7.364 1.767 0.447 0.569 0.700 0.300 CB 1.217 11 residues pruned to eliminate duplicates Z: 6 2.923 1.795 0.131 0.501 0.800 0.400 CB 0.804 Z: 6 5.481 1.489 0.710 0.485 1.000 0.600 O 0.977 Z: 6 4.250 1.841 -0.002 0.298 1.000 0.400 O 1.297 Z: 13 13.591 2.055 0.271 0.533 0.917 0.250 CB 1.586 14 residues pruned to eliminate duplicates Z: 8 12.346 1.798 0.301 0.814 1.000 0.857 O 1.518 11 residues pruned to eliminate duplicates Z: 7 8.936 1.908 0.162 0.729 1.000 0.667 O 1.338 7 residues pruned to eliminate duplicates Z: 9 7.597 1.988 -0.092 0.566 0.875 0.500 N 1.594 9 residues pruned to eliminate duplicates Z: 6 4.624 1.883 -0.009 0.598 0.800 0.400 CB 1.261 5 residues pruned to eliminate duplicates Z: 10 4.104 1.563 0.694 0.401 0.667 0.222 CB 0.860 10 residues pruned to eliminate duplicates Z: 12 10.192 1.801 0.210 0.744 1.000 0.727 CB 1.134 11 residues pruned to eliminate duplicates Z: 12 12.323 1.909 0.378 0.826 0.909 0.636 CB 1.172 12 residues pruned to eliminate duplicates Z: 9 11.150 2.023 0.374 0.843 0.875 0.875 CB 1.207 9 residues pruned to eliminate duplicates Z: 15 8.114 1.693 0.339 0.620 0.786 0.643 CB 1.087 15 residues pruned to eliminate duplicates Z: 13 11.937 1.911 0.159 0.778 0.917 0.667 CB 1.328 13 residues pruned to eliminate duplicates Z: 12 11.338 1.938 0.218 0.763 0.909 0.818 CB 1.261 12 residues pruned to eliminate duplicates Z: 12 8.094 1.922 0.117 0.648 0.818 0.636 CB 1.211 12 residues pruned to eliminate duplicates Z: 8 6.285 1.884 -0.019 0.508 1.000 0.571 N 1.275 7 residues pruned to eliminate duplicates Z: 11 12.778 1.934 0.383 0.818 0.900 0.600 CB 1.273 12 residues pruned to eliminate duplicates Z: 7 5.202 1.533 0.056 0.526 1.000 1.000 N 1.278 13 residues pruned to eliminate duplicates Z: 7 5.804 1.921 -0.027 0.326 1.000 0.500 CB 1.535 7 residues pruned to eliminate duplicates Z: 10 4.976 1.823 0.140 0.298 0.778 0.556 CB 1.286 10 residues pruned to eliminate duplicates Z: 16 11.169 1.903 0.461 0.299 0.867 0.467 N 1.499 19 residues pruned to eliminate duplicates Z: 6 7.465 1.966 0.257 0.469 0.800 0.800 N 1.742 6 residues pruned to eliminate duplicates Z: 16 8.937 1.809 0.388 0.281 0.800 0.467 O 1.471 31 residues pruned to eliminate duplicates Z: 7 3.945 1.795 0.080 0.487 0.667 0.500 O 1.263 Z: 6 8.146 1.813 0.252 0.781 0.800 0.600 CB 1.566 Z: 9 11.284 1.730 0.588 0.832 1.000 0.625 CB 1.090 5 residues pruned to eliminate duplicates Z: 8 14.392 1.846 0.687 0.858 1.000 0.857 CB 1.287 10 residues pruned to eliminate duplicates Z: 8 11.229 1.834 0.393 0.831 1.000 0.857 CB 1.248 8 residues pruned to eliminate duplicates Z: 10 12.421 1.641 0.673 0.607 1.000 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 8 5.348 1.517 1.264 0.257 0.857 0.143 CB 0.907 5 residues pruned to eliminate duplicates Z: 7 6.452 1.727 0.197 0.769 0.833 0.833 N 1.206 Z: 14 9.107 1.588 0.377 0.816 0.923 0.462 CB 0.950 7 residues pruned to eliminate duplicates Z: 8 6.454 1.700 0.441 0.682 0.714 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 8 6.500 1.783 0.200 0.723 0.857 0.714 N 1.095 8 residues pruned to eliminate duplicates Z: 10 3.550 1.611 0.387 0.257 0.667 0.222 CB 1.050 10 residues pruned to eliminate duplicates Z: 9 3.956 1.470 0.047 0.448 1.000 0.250 O 0.958 9 residues pruned to eliminate duplicates Z: 10 3.142 1.601 0.270 0.236 0.667 0.222 CB 1.050 Z: 8 5.518 1.683 0.464 0.541 0.714 0.429 CB 1.139 5 residues pruned to eliminate duplicates Z: 12 8.545 1.505 0.559 0.597 0.909 0.455 CB 1.100 13 residues pruned to eliminate duplicates Z: 6 8.429 1.721 0.695 0.862 0.800 0.600 N 1.186 6 residues pruned to eliminate duplicates Z: 16 8.288 1.673 0.379 0.339 0.800 0.400 N 1.381 14 residues pruned to eliminate duplicates Z: 7 4.984 1.611 0.573 0.628 0.667 0.333 O 1.067 7 residues pruned to eliminate duplicates Z: 14 4.103 1.495 0.274 0.173 0.692 0.231 N 1.281 7 residues pruned to eliminate duplicates Z: 8 6.605 1.671 0.584 0.427 0.857 0.429 N 1.186 8 residues pruned to eliminate duplicates Z: 8 6.132 1.709 0.599 0.425 0.714 0.429 CB 1.283 8 residues pruned to eliminate duplicates Z: 9 5.631 1.679 0.280 0.288 0.875 0.250 O 1.343 9 residues pruned to eliminate duplicates Z: 6 4.896 1.831 0.473 0.269 0.800 0.200 N 1.319 Z: 8 4.074 1.424 0.753 0.335 0.857 0.286 CB 0.862 7 residues pruned to eliminate duplicates Z: 7 5.778 1.439 0.655 0.544 0.833 0.000 O 1.138 7 residues pruned to eliminate duplicates Z: 8 3.091 1.565 0.274 0.396 0.714 0.571 CB 0.915 8 residues pruned to eliminate duplicates Z: 27 17.364 1.983 0.339 0.400 0.846 0.385 CB 1.684 31 residues pruned to eliminate duplicates Z: 6 5.830 1.987 -0.037 0.617 0.800 0.800 CB 1.524 6 residues pruned to eliminate duplicates Z: 14 5.074 1.852 0.039 0.273 0.769 0.154 CB 1.230 14 residues pruned to eliminate duplicates Z: 30 14.740 1.972 0.337 0.350 0.828 0.310 CB 1.476 30 residues pruned to eliminate duplicates Z: 15 12.678 2.047 0.328 0.498 0.714 0.500 CB 1.749 15 residues pruned to eliminate duplicates Z: 18 15.008 2.065 0.175 0.479 0.882 0.353 CB 1.736 18 residues pruned to eliminate duplicates Z: 29 15.086 1.983 0.154 0.428 0.857 0.500 CB 1.566 26 residues pruned to eliminate duplicates Z: 7 2.727 1.442 0.026 0.409 0.833 0.333 CB 0.993 7 residues pruned to eliminate duplicates Z: 13 17.945 2.090 0.509 0.539 0.917 0.583 N 1.725 13 residues pruned to eliminate duplicates Z: 27 20.521 1.975 0.346 0.495 0.962 0.462 CB 1.582 30 residues pruned to eliminate duplicates Z: 6 4.842 1.666 0.450 0.424 0.800 0.000 N 1.213 6 residues pruned to eliminate duplicates Z: 34 15.277 1.973 0.334 0.360 0.788 0.364 CB 1.490 25 residues pruned to eliminate duplicates Z: 6 9.285 2.000 0.228 0.696 1.000 0.400 CB 1.414 6 residues pruned to eliminate duplicates Z: 21 13.670 2.046 0.219 0.373 0.900 0.450 CB 1.561 21 residues pruned to eliminate duplicates Z: 11 6.601 1.924 0.239 0.359 0.700 0.400 CB 1.457 11 residues pruned to eliminate duplicates Z: 14 14.612 1.807 0.335 0.632 1.000 0.615 O 1.483 12 residues pruned to eliminate duplicates Z: 11 7.482 1.758 0.218 0.540 0.900 0.500 O 1.180 11 residues pruned to eliminate duplicates Z: 11 11.495 2.070 0.522 0.484 0.700 0.600 CB 1.675 11 residues pruned to eliminate duplicates Z: 13 10.166 1.895 0.469 0.439 0.750 0.583 N 1.498 13 residues pruned to eliminate duplicates Z: 8 8.596 2.122 0.057 0.604 0.714 0.571 O 1.837 8 residues pruned to eliminate duplicates Z: 12 7.814 1.895 0.232 0.463 0.818 0.545 CB 1.281 12 residues pruned to eliminate duplicates Z: 14 11.914 1.902 0.319 0.567 0.846 0.462 O 1.460 13 residues pruned to eliminate duplicates Z: 9 15.741 2.002 0.385 0.751 1.000 0.625 CB 1.604 11 residues pruned to eliminate duplicates Z: 9 10.538 1.814 0.411 0.698 0.875 0.375 O 1.389 8 residues pruned to eliminate duplicates Z: 10 11.938 1.855 0.314 0.681 0.889 0.667 O 1.555 10 residues pruned to eliminate duplicates Z: 10 4.907 1.712 0.814 0.160 0.667 0.111 N 1.196 4 residues pruned to eliminate duplicates Z: 8 5.512 1.569 0.599 0.615 0.714 0.714 N 1.043 8 residues pruned to eliminate duplicates Z: 10 4.559 1.674 0.770 0.225 0.667 0.222 N 1.061 6 residues pruned to eliminate duplicates 263 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 8 E: 8 F: 6 G: 7 H: 10 I: 10 J: 6 K: 12 L: 8 M: 17 N: 13 O: 13 P: 18 Q: 21 R: 6 S: 36 T: 24 U: 19 CC for partial structure against native data = 15.25 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 25 used as input for final density modification = 0.300, Contrast = 0.431, Connect. = 0.577 for dens.mod. cycle 1 = 0.323, Contrast = 0.495, Connect. = 0.605 for dens.mod. cycle 2 = 0.326, Contrast = 0.579, Connect. = 0.652 for dens.mod. cycle 3 = 0.325, Contrast = 0.579, Connect. = 0.658 for dens.mod. cycle 4 = 0.325, Contrast = 0.589, Connect. = 0.665 for dens.mod. cycle 5 = 0.325, Contrast = 0.588, Connect. = 0.670 for dens.mod. cycle 6 = 0.325, Contrast = 0.591, Connect. = 0.673 for dens.mod. cycle 7 = 0.325, Contrast = 0.591, Connect. = 0.676 for dens.mod. cycle 8 = 0.325, Contrast = 0.592, Connect. = 0.678 for dens.mod. cycle 9 = 0.325, Contrast = 0.591, Connect. = 0.679 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.67 - 5.26 - 4.56 - 4.13 - 3.83 - 3.59 - 3.41 - 3.25 - 3.12 - 3.01 0.697 0.671 0.726 0.774 0.769 0.761 0.745 0.701 0.579 0.526 0.843 0.838 0.903 0.936 0.932 0.933 0.930 0.895 0.778 0.744 N 2169 2168 2204 2161 2148 2225 2096 2194 2178 2114 Estimated mean FOM = 0.695 Pseudo-free CC = 66.81 % Best trace (cycle 25 with CC 17.98%) was saved as ./1vqr-3.0-parrot-mrncs/1vqr-3.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 14.6 - FFTs and peak-searches 40.9 - Sphere of influence 1.5 - Rest of density modification 0.0 - Alpha-helix search 3725.2 - Tripeptide search 10538.9 - Chain tracing 0.0 - NCS analysis 64.1 - B-value refinement for trace 1.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:59:20 Total time: 14386.77 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 241.53 Used memory is bytes: 45964416