++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:17:06 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.ins Phases from ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.phi Native data from ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.hkl Listing output to ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.lst Phases output to ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.phs Poly-Ala trace output to ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 33710 Reflections read from file ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.phi 33710 Reflections read from file ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.hkl 33710 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000013h^2 +0.000013k^2 -0.000028l^2 +0.000000kl +0.000000hl +0.000000hk 782 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 512 x 64 x 46 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.754 = 0.295, Contrast = 0.191, Connect. = 0.625 for dens.mod. cycle 1 = 0.296, Contrast = 0.266, Connect. = 0.638 for dens.mod. cycle 2 = 0.298, Contrast = 0.332, Connect. = 0.682 for dens.mod. cycle 3 = 0.299, Contrast = 0.362, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.386, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.404, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.418, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.430, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.439, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.445, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3095 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 743 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 8.060 1.601 0.279 0.472 1.000 0.545 CA 1.221 B: 7 3.322 1.578 0.913 0.649 0.667 0.333 CB 0.587 C: 6 3.891 1.654 0.357 0.454 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates D: 7 7.109 1.533 0.193 0.865 1.000 0.833 C 1.162 E: 6 2.556 1.702 0.312 0.399 0.600 0.400 CB 0.950 F: 12 7.736 1.487 0.675 0.531 0.818 0.545 CB 1.110 G: 8 10.682 1.754 0.826 0.881 0.857 0.857 CB 1.065 7 residues pruned to eliminate duplicates H: 11 2.377 1.214 0.379 0.320 0.700 0.300 N 0.782 I: 8 5.648 1.555 0.537 0.689 0.714 0.286 CB 1.052 J: 7 4.844 1.349 0.830 0.364 0.833 0.333 CB 1.113 K: 10 8.993 1.725 0.464 0.491 0.889 0.556 CA 1.349 L: 11 8.883 1.708 0.522 0.791 0.900 0.700 CB 0.931 7 residues pruned to eliminate duplicates M: 7 3.811 1.442 1.180 0.296 1.000 0.333 CB 0.622 N: 10 5.034 1.376 0.280 0.497 0.889 0.556 CB 1.074 O: 7 8.390 1.397 0.723 0.779 1.000 0.833 CB 1.112 7 residues pruned to eliminate duplicates P: 16 5.441 1.480 0.440 0.403 0.933 0.467 CB 0.782 Q: 8 2.993 1.625 0.596 0.349 0.429 0.429 CB 1.199 R: 6 2.581 1.361 0.442 0.289 0.800 0.400 CB 0.931 S: 7 4.214 1.556 0.287 0.727 0.833 0.667 C 0.840 T: 7 4.178 1.403 0.688 0.742 0.833 0.667 CB 0.695 U: 6 4.690 1.627 0.490 0.356 1.000 0.800 CB 1.011 6 1.736 1.432 0.421 0.300 0.400 0.400 C 1.193 ? V: 9 3.538 1.570 0.543 0.386 0.750 0.375 CB 0.777 W: 6 3.809 1.616 0.497 0.364 0.600 0.600 CB 1.359 X: 8 5.376 1.423 0.533 0.856 0.857 0.857 CB 0.802 Y: 9 7.069 1.503 0.525 0.789 0.875 0.500 CB 0.967 6 1.344 1.391 0.462 0.299 0.800 0.400 CB 0.462 ? Z: 15 5.819 1.507 0.374 0.389 0.786 0.500 CB 1.075 Z: 6 2.998 1.257 0.792 0.696 1.000 0.800 CB 0.498 Z: 9 10.016 1.510 0.710 0.868 0.875 0.750 CB 1.145 3 residues pruned to eliminate duplicates Z: 12 2.409 1.373 0.501 0.166 0.545 0.364 CB 0.970 Z: 6 4.113 1.418 0.529 0.346 0.800 0.400 CB 1.253 Z: 7 2.925 1.463 0.601 0.334 0.500 0.500 CB 1.222 Z: 11 6.379 1.550 0.284 0.470 1.000 0.500 CB 1.045 7 residues pruned to eliminate duplicates Z: 7 2.807 1.578 0.489 0.250 0.667 0.667 CB 0.976 7 residues pruned to eliminate duplicates 6 1.534 1.279 0.465 0.495 0.600 0.600 N 0.613 ? Z: 6 5.162 1.605 -0.064 0.852 1.000 1.000 CB 1.136 6 residues pruned to eliminate duplicates Z: 8 3.199 1.471 0.102 0.737 0.714 0.571 CB 0.844 8 residues pruned to eliminate duplicates Z: 7 4.014 1.401 0.296 0.616 1.000 0.667 CB 0.809 Z: 8 5.341 1.437 0.872 0.732 0.857 0.286 CA 0.710 6 residues pruned to eliminate duplicates Z: 9 3.981 1.495 0.291 0.806 0.875 0.375 CB 0.638 6 1.593 1.362 0.129 0.414 0.600 0.400 CB 0.845 ? Z: 8 3.253 1.473 0.731 0.199 0.857 0.429 CB 0.805 7 0.339 1.385 0.360 0.451 0.667 0.333 CB 0.116 ? Z: 10 2.153 1.415 0.213 0.207 0.667 0.556 CB 0.887 Z: 8 9.700 1.559 0.528 0.701 1.000 0.714 CB 1.281 Z: 6 2.635 1.299 0.209 0.631 0.800 0.800 CB 0.830 6 1.990 1.213 0.069 0.580 1.000 0.800 N 0.636 ? Z: 13 5.367 1.558 0.518 0.253 0.833 0.417 CB 1.043 Z: 6 2.351 1.301 0.426 0.595 1.000 0.600 CB 0.518 Z: 8 2.755 1.507 0.252 0.233 1.000 0.571 CB 0.753 Z: 13 4.617 1.380 0.422 0.379 0.750 0.417 CB 1.030 10 residues pruned to eliminate duplicates Z: 21 7.706 1.538 0.580 0.514 0.800 0.500 CB 0.875 6 residues pruned to eliminate duplicates 8 1.421 1.363 0.262 0.207 0.571 0.429 CB 0.773 ? Z: 11 3.876 1.430 0.141 0.269 0.800 0.400 N 1.221 Z: 7 2.371 1.471 0.426 0.284 0.667 0.333 CB 0.883 Z: 6 2.360 1.547 0.182 0.283 0.600 0.400 CB 1.228 Z: 8 3.883 1.457 0.533 0.444 0.714 0.429 N 0.974 Z: 9 5.013 1.401 1.421 0.824 0.875 0.625 CB 0.451 Z: 8 4.845 1.372 0.579 0.851 1.000 0.857 CB 0.626 Z: 8 3.122 1.334 0.431 0.385 0.714 0.286 CB 0.978 Z: 7 3.444 1.415 0.446 0.822 1.000 0.833 CB 0.519 Z: 7 6.232 1.356 0.481 0.651 1.000 0.333 O 1.101 Z: 10 3.636 1.501 0.447 0.342 0.778 0.222 N 0.852 10 residues pruned to eliminate duplicates Z: 6 2.005 1.402 0.090 0.551 0.800 0.600 N 0.698 Z: 12 3.576 1.584 0.286 0.363 0.727 0.545 CB 0.844 10 residues pruned to eliminate duplicates 6 1.900 1.528 0.386 0.107 0.600 0.400 CB 1.101 ? Z: 7 2.135 1.523 0.171 0.290 0.667 0.500 CB 0.928 Z: 8 2.855 1.476 0.095 0.304 0.857 0.429 CB 0.968 6 residues pruned to eliminate duplicates Z: 7 4.079 1.305 0.510 0.465 0.833 0.667 N 1.051 6 residues pruned to eliminate duplicates Z: 8 4.641 1.665 0.120 0.358 1.000 0.571 CB 1.096 Z: 6 6.556 1.566 0.362 0.596 1.000 0.800 CB 1.254 Z: 11 4.146 1.375 0.466 0.273 0.800 0.300 CB 1.052 Z: 7 4.467 1.345 0.770 0.512 0.833 0.333 N 0.908 Z: 7 3.030 1.578 0.403 0.299 0.667 0.333 CB 1.049 Z: 14 13.488 1.716 0.467 0.915 1.000 1.000 CA 1.051 14 residues pruned to eliminate duplicates Z: 6 4.329 1.566 0.877 0.235 1.000 0.800 CB 0.895 Z: 6 3.301 1.476 0.636 0.480 0.800 0.600 CB 0.779 6 residues pruned to eliminate duplicates Z: 6 4.278 1.236 0.124 0.841 1.000 0.600 C 1.027 Z: 7 2.957 1.366 0.489 0.397 0.833 0.833 CB 0.794 Z: 9 5.351 1.338 0.121 0.918 1.000 1.000 CB 0.890 Z: 10 11.923 1.552 1.065 0.917 1.000 0.667 CB 0.875 9 residues pruned to eliminate duplicates Z: 6 2.210 1.327 0.458 0.390 0.800 0.600 CB 0.717 Z: 8 4.718 1.566 0.513 0.297 0.857 0.571 CA 1.102 Z: 8 2.349 1.531 0.699 0.184 0.571 0.286 CB 0.873 Z: 6 2.977 1.489 0.168 0.448 0.800 0.600 CB 1.010 Z: 9 3.425 1.472 0.033 0.372 0.750 0.625 N 1.217 Z: 6 5.879 1.475 0.825 0.446 1.000 0.600 N 1.032 Z: 7 2.311 1.376 0.096 0.180 1.000 0.833 CB 0.919 8 1.717 1.138 0.572 0.323 0.571 0.286 N 0.771 ? Z: 13 3.948 1.576 0.129 0.392 0.750 0.417 CB 0.958 Z: 6 2.001 1.097 0.415 0.596 1.000 1.000 CB 0.526 Z: 6 2.842 1.201 0.076 0.512 1.000 0.400 N 0.972 Z: 7 3.863 1.248 0.252 0.818 1.000 1.000 CA 0.766 Z: 9 6.342 1.530 0.468 0.807 0.875 0.750 CB 0.873 Z: 10 11.511 1.552 0.597 0.869 1.000 0.778 CB 1.131 10 residues pruned to eliminate duplicates Z: 6 7.459 1.616 0.861 0.873 1.000 0.800 CB 0.808 6 1.760 1.196 0.238 0.720 1.000 1.000 CB 0.436 ? Z: 6 2.120 1.407 0.325 0.249 1.000 0.800 CB 0.679 Z: 9 11.438 1.571 0.639 0.890 1.000 0.875 CB 1.130 6 residues pruned to eliminate duplicates Z: 12 4.806 1.456 0.240 0.419 0.818 0.364 CB 1.067 6 residues pruned to eliminate duplicates Z: 7 2.994 1.473 0.197 0.296 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 10 3.070 1.441 0.192 0.327 0.667 0.222 CB 1.081 7 residues pruned to eliminate duplicates Z: 9 3.768 1.506 0.515 0.334 0.875 0.625 CB 0.800 6 residues pruned to eliminate duplicates Z: 8 8.680 1.580 0.379 0.824 1.000 0.571 N 1.138 17 residues pruned to eliminate duplicates Z: 8 2.425 1.467 0.319 0.295 0.857 0.571 CB 0.696 6 1.918 1.413 0.300 0.316 0.800 0.600 CB 0.715 ? 6 0.904 1.414 -0.356 0.394 0.600 0.600 C 0.828 ? Z: 6 4.241 1.271 0.613 0.832 1.000 0.800 CB 0.695 Z: 11 3.978 1.396 0.497 0.236 0.800 0.600 N 1.022 11 residues pruned to eliminate duplicates 6 1.934 1.539 0.266 0.206 0.800 0.200 CB 0.786 ? Z: 7 2.807 1.339 0.332 0.404 0.833 0.500 CB 0.853 6 1.195 1.236 0.651 0.339 0.600 0.400 CB 0.520 ? Z: 7 4.016 1.369 0.456 0.375 0.833 0.500 CB 1.128 Z: 6 5.125 1.385 0.397 0.545 1.000 0.400 O 1.134 Z: 7 2.872 1.303 0.631 0.347 0.667 0.500 N 0.978 10 1.962 1.233 0.101 0.193 0.778 0.333 CB 0.894 ? Z: 9 3.156 1.610 1.059 0.351 0.625 0.375 CB 0.632 Z: 10 2.793 1.403 0.134 0.239 0.778 0.556 CB 1.018 10 residues pruned to eliminate duplicates Z: 7 2.756 1.532 0.178 0.237 0.833 0.333 CB 1.015 Z: 11 5.039 1.587 0.633 0.321 0.700 0.600 CB 1.070 Z: 6 4.655 1.581 0.176 0.469 1.000 0.400 CB 1.156 4 residues pruned to eliminate duplicates Z: 8 2.055 1.345 0.408 0.317 0.571 0.429 N 0.878 Z: 8 2.914 1.238 0.210 0.415 0.857 0.286 CB 0.937 Z: 6 2.255 1.675 0.311 0.279 0.800 0.600 CB 0.737 6 1.856 1.203 0.603 0.465 0.800 0.400 CA 0.557 ? Z: 6 2.562 1.493 0.255 0.503 0.800 0.600 CB 0.762 6 residues pruned to eliminate duplicates Z: 6 2.018 1.162 0.194 0.255 0.800 0.400 C 1.078 6 1.033 1.204 0.493 0.323 0.600 0.400 CB 0.521 ? Z: 11 2.090 1.256 0.233 0.279 0.900 0.300 CB 0.609 Z: 11 4.374 1.354 0.428 0.355 0.800 0.400 O 1.046 Z: 11 5.591 1.471 0.360 0.435 0.900 0.600 CB 1.050 Z: 7 3.074 1.290 0.026 0.487 1.000 0.500 C 0.960 Z: 8 4.114 1.173 0.737 0.295 1.000 0.286 O 0.961 Z: 6 4.181 1.418 0.692 0.798 1.000 0.600 CB 0.600 6 residues pruned to eliminate duplicates Z: 7 2.072 1.324 0.523 0.101 0.667 0.333 C 1.048 Z: 8 4.595 1.393 0.210 0.424 1.000 0.429 CA 1.115 8 residues pruned to eliminate duplicates Z: 7 3.110 1.317 0.430 0.530 0.667 0.500 CA 0.982 Z: 10 5.083 1.398 0.446 0.549 1.000 0.444 CB 0.799 Z: 8 2.680 1.324 0.099 0.412 0.714 0.286 N 1.069 Z: 13 5.429 1.382 0.767 0.392 0.750 0.333 CB 0.959 Z: 9 6.060 1.442 0.697 0.765 0.875 0.375 CB 0.791 9 residues pruned to eliminate duplicates Z: 10 2.981 1.451 -0.042 0.308 0.778 0.556 O 1.138 298 residues left after pruning, divided into chains as follows: A: 12 B: 10 C: 7 D: 10 E: 16 F: 6 G: 15 H: 7 I: 8 J: 6 K: 9 L: 7 M: 11 N: 8 O: 7 P: 11 Q: 17 R: 9 S: 24 T: 6 U: 6 V: 11 W: 10 X: 7 Y: 9 Z: 6 Z: 6 Z: 8 Z: 7 Z: 10 Z: 12 CC for partial structure against native data = 18.13 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.352, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.417, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.475, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.487, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.493, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.498, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.500, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.503, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.505, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.507, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3124 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 684 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 22.253 2.039 0.536 0.829 1.000 0.857 CB 1.428 B: 19 27.790 2.095 0.503 0.880 1.000 0.944 CA 1.507 15 residues pruned to eliminate duplicates C: 18 31.156 2.121 0.648 0.890 1.000 0.706 CA 1.555 19 residues pruned to eliminate duplicates D: 15 9.956 1.952 0.331 0.358 0.786 0.571 CA 1.520 E: 19 11.879 1.644 0.622 0.771 0.944 0.389 CB 0.875 F: 17 21.242 1.980 0.642 0.816 0.938 0.688 CA 1.323 17 residues pruned to eliminate duplicates G: 19 30.391 2.084 0.642 0.900 1.000 0.722 CA 1.495 18 residues pruned to eliminate duplicates H: 10 7.670 1.912 0.284 0.823 0.778 0.667 CB 1.012 I: 19 32.819 2.064 0.895 0.844 1.000 0.667 CB 1.471 19 residues pruned to eliminate duplicates J: 15 10.483 2.025 0.341 0.404 0.714 0.571 CB 1.598 16 residues pruned to eliminate duplicates K: 19 35.530 2.144 0.973 0.906 0.889 0.611 CB 1.583 20 residues pruned to eliminate duplicates L: 19 28.229 2.139 0.782 0.820 0.889 0.556 CB 1.488 19 residues pruned to eliminate duplicates M: 17 26.684 2.180 0.316 0.926 1.000 1.000 CA 1.631 17 residues pruned to eliminate duplicates N: 13 10.395 1.719 0.380 0.820 0.917 0.833 CB 1.045 10 residues pruned to eliminate duplicates O: 10 7.673 1.999 0.233 0.428 0.778 0.556 CB 1.438 P: 10 12.491 1.692 0.850 0.887 0.889 0.667 CB 1.079 Q: 16 11.409 1.923 0.454 0.381 0.867 0.467 CB 1.380 15 residues pruned to eliminate duplicates R: 21 28.621 1.975 0.829 0.826 0.950 0.600 CB 1.407 20 residues pruned to eliminate duplicates S: 14 26.192 2.073 0.939 0.798 1.000 0.769 CB 1.392 14 residues pruned to eliminate duplicates T: 11 17.629 1.921 0.453 0.905 1.000 0.800 CB 1.421 U: 8 11.172 2.002 0.351 0.407 1.000 0.571 CB 1.722 8 residues pruned to eliminate duplicates V: 13 13.737 1.679 0.841 0.866 1.000 0.500 CB 0.940 10 residues pruned to eliminate duplicates W: 14 11.546 1.667 0.312 0.857 1.000 0.846 CB 1.079 X: 7 8.709 1.936 0.235 0.678 1.000 0.833 CA 1.262 Y: 12 9.612 1.969 0.223 0.385 0.909 0.636 CA 1.495 12 residues pruned to eliminate duplicates Z: 6 4.727 1.810 0.443 0.488 0.800 0.600 CB 1.025 Z: 21 28.567 1.965 0.836 0.839 0.900 0.450 CB 1.470 21 residues pruned to eliminate duplicates Z: 8 8.651 1.933 0.087 0.880 1.000 0.714 CB 1.128 Z: 9 7.188 1.708 0.625 0.591 0.875 0.625 CB 0.959 Z: 13 11.174 2.092 0.313 0.463 0.833 0.667 CB 1.463 14 residues pruned to eliminate duplicates Z: 9 2.767 1.584 0.158 0.509 0.750 0.750 CB 0.704 9 residues pruned to eliminate duplicates Z: 7 5.781 1.728 0.408 0.625 0.667 0.667 CB 1.293 Z: 20 10.952 1.817 0.351 0.428 1.000 0.474 CB 1.103 Z: 6 2.348 1.664 -0.026 0.359 0.600 0.400 N 1.257 Z: 6 2.565 1.452 0.354 0.481 0.800 0.600 CB 0.744 Z: 16 6.119 1.636 0.392 0.306 0.800 0.400 CB 1.077 16 residues pruned to eliminate duplicates Z: 10 10.834 1.758 0.719 0.558 0.889 0.889 CB 1.271 Z: 7 3.532 1.570 0.216 0.461 0.667 0.500 CB 1.179 Z: 10 7.823 1.919 -0.019 0.464 0.889 0.444 CB 1.617 Z: 10 13.721 1.653 0.850 0.894 0.889 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 12 20.430 1.920 0.666 0.866 1.000 0.727 CB 1.410 11 residues pruned to eliminate duplicates Z: 7 9.701 1.982 0.637 0.645 0.833 0.500 CA 1.279 9 residues pruned to eliminate duplicates Z: 19 28.484 2.095 0.827 0.852 0.944 0.556 CB 1.374 19 residues pruned to eliminate duplicates Z: 7 5.985 1.656 0.322 0.552 0.833 0.500 N 1.273 7 residues pruned to eliminate duplicates Z: 8 5.733 1.990 0.704 0.404 0.714 0.286 CB 0.990 Z: 6 2.120 1.427 0.361 0.300 0.600 0.400 CB 1.018 Z: 18 20.395 1.825 0.729 0.861 0.882 0.647 CB 1.305 17 residues pruned to eliminate duplicates Z: 11 12.270 1.774 0.651 0.814 0.900 0.600 CB 1.120 11 residues pruned to eliminate duplicates Z: 17 10.340 1.841 0.535 0.464 0.938 0.562 CB 1.012 17 residues pruned to eliminate duplicates Z: 10 9.900 1.688 0.242 0.870 1.000 0.667 CB 1.149 10 residues pruned to eliminate duplicates Z: 11 10.754 1.842 0.580 0.809 0.800 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 26 9.875 1.791 0.429 0.507 0.760 0.480 CB 1.009 19 residues pruned to eliminate duplicates Z: 7 10.054 1.889 0.085 0.902 1.000 1.000 CB 1.428 Z: 7 6.644 1.759 0.547 0.799 1.000 0.667 CB 0.768 Z: 10 7.714 1.946 0.037 0.539 0.778 0.556 CA 1.578 10 residues pruned to eliminate duplicates Z: 7 8.014 1.750 0.488 0.858 1.000 1.000 N 0.926 6 residues pruned to eliminate duplicates Z: 7 3.144 1.621 0.452 0.322 0.833 0.667 CB 0.796 5 residues pruned to eliminate duplicates Z: 13 5.544 1.740 0.436 0.359 0.750 0.583 CB 0.994 Z: 7 8.937 1.858 0.045 0.875 1.000 1.000 CA 1.366 7 residues pruned to eliminate duplicates Z: 12 15.415 1.886 0.336 0.881 1.000 0.909 CB 1.336 12 residues pruned to eliminate duplicates Z: 7 5.747 1.704 0.435 0.733 1.000 0.500 CB 0.778 7 residues pruned to eliminate duplicates Z: 11 17.535 1.961 0.306 0.904 1.000 0.900 CB 1.542 11 residues pruned to eliminate duplicates Z: 11 19.995 1.925 0.728 0.853 1.000 0.800 CB 1.406 11 residues pruned to eliminate duplicates Z: 10 13.722 1.939 0.620 0.836 1.000 0.667 CB 1.090 10 residues pruned to eliminate duplicates Z: 12 6.384 1.766 0.353 0.370 0.818 0.636 CB 1.132 20 residues pruned to eliminate duplicates Z: 8 13.099 1.919 0.478 0.644 1.000 0.714 CA 1.525 7 residues pruned to eliminate duplicates Z: 11 11.767 1.924 0.507 0.795 0.900 0.600 CB 1.101 11 residues pruned to eliminate duplicates Z: 7 5.851 1.288 0.846 0.821 1.000 0.833 CA 0.761 Z: 18 35.416 2.209 0.911 0.886 0.941 0.529 CB 1.559 19 residues pruned to eliminate duplicates Z: 6 5.504 1.837 -0.192 0.705 1.000 0.600 N 1.377 Z: 7 9.395 1.810 0.440 0.910 1.000 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 16 8.382 1.800 0.364 0.398 0.933 0.600 CB 1.052 16 residues pruned to eliminate duplicates Z: 9 8.078 1.845 0.160 0.784 1.000 0.875 CA 1.039 9 residues pruned to eliminate duplicates Z: 12 13.479 1.701 0.611 0.886 1.000 0.818 CB 1.070 12 residues pruned to eliminate duplicates Z: 6 3.844 1.815 0.121 0.572 1.000 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 6 7.080 1.935 0.008 0.878 1.000 1.000 CA 1.178 6 residues pruned to eliminate duplicates Z: 11 7.162 1.695 0.393 0.812 0.900 0.500 CB 0.812 11 residues pruned to eliminate duplicates Z: 20 21.173 1.949 0.380 0.848 0.947 0.737 CB 1.414 20 residues pruned to eliminate duplicates Z: 6 3.965 1.846 0.327 0.498 1.000 1.000 CB 0.726 Z: 12 10.698 1.842 0.428 0.618 1.000 0.364 CB 1.098 12 residues pruned to eliminate duplicates Z: 12 7.966 1.819 0.238 0.406 0.727 0.273 CA 1.619 12 residues pruned to eliminate duplicates Z: 11 7.745 1.782 0.403 0.370 0.800 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 6 3.072 1.311 0.553 0.425 0.800 0.800 N 0.912 Z: 11 6.100 1.879 0.301 0.465 0.700 0.300 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 6.392 1.659 0.612 0.815 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 6 4.771 1.381 0.102 0.780 1.000 0.800 CA 1.095 Z: 8 4.374 1.422 0.579 0.382 0.714 0.286 N 1.170 Z: 9 15.174 1.841 0.659 0.867 1.000 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 8 3.245 1.424 -0.234 0.804 0.857 0.714 CA 1.005 8 residues pruned to eliminate duplicates Z: 6 2.848 1.863 -0.015 0.297 0.800 0.400 N 1.089 Z: 8 4.990 1.721 0.075 0.660 0.714 0.429 CB 1.231 7 residues pruned to eliminate duplicates Z: 7 5.109 1.700 0.636 0.503 0.833 0.667 CB 0.897 Z: 8 8.664 1.743 0.761 0.588 0.857 0.714 N 1.144 Z: 12 14.475 1.821 0.466 0.837 1.000 0.818 CB 1.223 12 residues pruned to eliminate duplicates Z: 6 5.570 1.504 0.317 0.788 0.800 0.600 CA 1.220 Z: 11 7.638 1.704 0.577 0.364 0.800 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 13 14.429 1.655 0.629 0.877 1.000 0.750 CA 1.122 13 residues pruned to eliminate duplicates Z: 7 8.762 1.780 0.457 0.576 1.000 0.500 CA 1.281 Z: 21 18.712 1.902 0.239 0.875 1.000 0.850 CA 1.291 21 residues pruned to eliminate duplicates Z: 9 8.839 1.801 0.259 0.840 0.875 0.750 CB 1.176 7 residues pruned to eliminate duplicates Z: 9 2.376 1.499 0.000 0.280 0.750 0.375 CB 0.958 Z: 12 15.955 1.848 0.460 0.892 1.000 0.727 CB 1.281 12 residues pruned to eliminate duplicates Z: 7 4.963 1.432 0.434 0.828 1.000 0.833 CA 0.743 Z: 9 15.221 1.824 0.694 0.842 1.000 0.750 CB 1.297 9 residues pruned to eliminate duplicates Z: 7 3.049 1.469 0.302 0.412 0.667 0.667 CB 1.070 Z: 21 10.627 1.824 0.290 0.397 0.850 0.550 CB 1.325 16 residues pruned to eliminate duplicates Z: 11 8.967 1.793 0.500 0.441 0.800 0.500 CB 1.399 11 residues pruned to eliminate duplicates Z: 13 8.625 1.788 0.614 0.338 0.750 0.417 CA 1.372 11 residues pruned to eliminate duplicates Z: 9 6.725 1.658 0.451 0.792 0.750 0.625 CB 1.020 8 residues pruned to eliminate duplicates Z: 10 11.945 1.815 0.396 0.871 1.000 0.778 CB 1.146 10 residues pruned to eliminate duplicates Z: 8 9.112 2.084 -0.165 0.913 1.000 1.000 CB 1.400 8 residues pruned to eliminate duplicates Z: 13 4.884 1.557 0.224 0.459 0.917 0.333 CB 0.841 Z: 10 15.160 1.954 0.542 0.873 1.000 0.889 CB 1.222 10 residues pruned to eliminate duplicates Z: 7 4.427 1.546 0.294 0.492 0.833 0.500 CB 1.094 Z: 6 6.382 1.906 0.305 0.656 0.800 0.600 CA 1.240 6 residues pruned to eliminate duplicates Z: 10 9.145 1.756 0.330 0.909 0.889 0.556 CB 1.042 9 residues pruned to eliminate duplicates Z: 11 4.657 1.756 0.486 0.321 0.700 0.300 CB 0.983 12 residues pruned to eliminate duplicates Z: 6 7.289 1.757 0.470 0.891 1.000 1.000 CB 0.908 6 residues pruned to eliminate duplicates Z: 12 8.936 1.853 0.117 0.467 0.909 0.636 CA 1.481 10 residues pruned to eliminate duplicates 6 1.720 1.412 0.198 0.300 0.600 0.600 CB 0.948 ? Z: 8 5.615 1.629 0.266 0.833 1.000 0.286 CB 0.772 8 residues pruned to eliminate duplicates Z: 8 2.765 1.470 0.806 0.216 0.571 0.429 CB 0.962 Z: 7 3.170 1.666 0.383 0.294 0.500 0.333 N 1.415 6 residues pruned to eliminate duplicates Z: 15 4.599 1.567 0.454 0.284 0.786 0.429 CB 0.875 14 residues pruned to eliminate duplicates Z: 7 3.549 1.540 0.329 0.371 0.833 0.667 CB 0.975 Z: 12 11.823 1.652 0.342 0.884 1.000 0.727 CA 1.162 12 residues pruned to eliminate duplicates Z: 11 11.259 1.700 0.520 0.831 1.000 0.600 CB 1.036 11 residues pruned to eliminate duplicates Z: 6 8.044 1.986 0.612 0.370 1.000 0.600 N 1.291 Z: 15 16.475 1.907 0.296 0.844 0.929 0.857 CA 1.428 15 residues pruned to eliminate duplicates Z: 8 10.258 1.851 0.896 0.792 0.857 0.429 CB 0.998 8 residues pruned to eliminate duplicates Z: 8 4.678 1.717 0.111 0.856 1.000 0.714 CB 0.684 Z: 13 10.490 1.739 0.299 0.422 1.000 0.833 CB 1.454 13 residues pruned to eliminate duplicates Z: 21 6.163 1.525 0.568 0.381 0.700 0.300 CB 0.934 Z: 13 8.034 1.881 0.464 0.412 0.833 0.500 CB 1.108 13 residues pruned to eliminate duplicates Z: 11 10.451 1.793 0.244 0.874 1.000 0.800 CA 1.078 11 residues pruned to eliminate duplicates Z: 8 5.768 1.831 0.289 0.417 0.857 0.571 CB 1.175 Z: 8 4.521 1.655 0.052 0.835 0.857 0.714 CB 0.857 8 residues pruned to eliminate duplicates Z: 10 8.865 1.773 0.491 0.851 0.889 0.778 CB 0.931 11 residues pruned to eliminate duplicates Z: 8 5.303 1.539 0.386 0.528 0.857 0.714 N 1.066 6 residues pruned to eliminate duplicates Z: 12 13.480 1.794 0.420 0.891 1.000 0.909 CA 1.147 12 residues pruned to eliminate duplicates Z: 16 15.970 1.609 0.856 0.879 1.000 0.667 CB 1.002 14 residues pruned to eliminate duplicates Z: 11 6.719 1.639 0.574 0.517 0.700 0.400 CB 1.157 10 residues pruned to eliminate duplicates Z: 15 15.191 1.772 0.672 0.762 1.000 0.714 CB 1.086 16 residues pruned to eliminate duplicates Z: 12 12.382 1.709 0.407 0.853 1.000 0.818 CB 1.148 12 residues pruned to eliminate duplicates Z: 11 8.967 1.808 0.336 0.422 0.900 0.800 CA 1.415 11 residues pruned to eliminate duplicates 6 1.432 1.970 0.708 0.108 0.400 0.400 CB 0.784 ? Z: 8 6.885 1.608 0.596 0.766 0.857 0.571 CB 0.935 8 residues pruned to eliminate duplicates Z: 8 7.890 1.785 0.587 0.792 1.000 0.571 CB 0.815 8 residues pruned to eliminate duplicates Z: 7 7.245 1.510 0.573 0.759 1.000 0.667 CB 0.989 Z: 20 33.290 2.075 0.922 0.802 1.000 0.789 CB 1.471 21 residues pruned to eliminate duplicates Z: 9 4.056 1.481 0.349 0.416 0.750 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 9 6.184 1.442 0.615 0.747 0.875 0.375 CB 0.861 9 residues pruned to eliminate duplicates Z: 19 9.490 1.673 0.254 0.415 0.944 0.611 CB 1.234 13 residues pruned to eliminate duplicates Z: 15 8.657 1.706 0.393 0.527 0.857 0.500 CB 1.106 15 residues pruned to eliminate duplicates Z: 7 2.363 1.617 -0.078 0.236 0.667 0.333 O 1.319 Z: 8 3.712 1.546 0.446 0.286 0.714 0.571 CA 1.117 5 residues pruned to eliminate duplicates Z: 14 6.641 1.709 0.628 0.278 0.769 0.615 CA 1.106 14 residues pruned to eliminate duplicates 6 1.387 1.230 0.848 0.304 0.400 0.400 O 0.848 ? Z: 6 3.065 1.366 0.547 0.299 0.800 0.600 CB 1.015 Z: 11 4.236 1.569 -0.106 0.424 0.900 0.500 CB 1.149 6 residues pruned to eliminate duplicates 7 1.203 1.329 0.465 0.255 0.667 0.500 CB 0.501 ? Z: 6 4.310 1.322 0.887 0.514 0.800 0.200 CB 0.952 6 residues pruned to eliminate duplicates Z: 9 3.191 1.695 0.112 0.387 0.875 0.625 CB 0.772 7 residues pruned to eliminate duplicates Z: 17 8.453 1.732 0.614 0.396 0.938 0.500 CB 0.900 17 residues pruned to eliminate duplicates Z: 6 3.945 1.819 0.333 0.507 0.600 0.600 CB 1.204 6 residues pruned to eliminate duplicates Z: 15 11.837 1.673 0.391 0.851 1.000 0.500 CB 1.006 14 residues pruned to eliminate duplicates Z: 6 2.723 1.514 0.588 0.666 1.000 0.600 CA 0.434 Z: 6 3.925 1.530 0.716 0.457 0.600 0.400 N 1.165 Z: 7 4.200 1.315 0.334 0.654 1.000 0.500 N 0.847 Z: 8 5.485 1.532 0.581 0.802 1.000 0.857 CB 0.657 6 residues pruned to eliminate duplicates Z: 9 3.310 1.648 0.195 0.304 0.750 0.750 CB 0.985 Z: 9 2.076 1.394 0.273 0.393 0.625 0.375 CB 0.741 Z: 7 6.212 1.551 0.314 0.696 1.000 0.833 CB 1.041 7 residues pruned to eliminate duplicates Z: 9 11.612 1.588 0.924 0.778 1.000 0.750 CA 1.051 Z: 7 4.322 1.338 1.059 0.293 0.833 0.500 CB 0.969 Z: 6 2.096 1.285 0.432 0.294 0.800 0.400 CA 0.802 Z: 12 5.669 1.476 0.539 0.367 0.818 0.545 N 1.061 Z: 8 5.396 1.338 0.868 0.350 0.857 0.571 N 1.120 Z: 10 8.090 1.632 0.369 0.505 1.000 0.556 CB 1.200 Z: 6 5.460 1.409 0.223 0.816 1.000 1.000 O 1.077 Z: 10 6.907 1.773 0.218 0.814 0.889 0.444 CB 0.912 10 residues pruned to eliminate duplicates Z: 10 5.586 1.756 0.501 0.415 0.667 0.333 CB 1.159 10 residues pruned to eliminate duplicates Z: 6 3.021 1.559 0.269 0.298 1.000 0.800 CB 0.855 Z: 10 5.821 1.257 0.307 0.783 0.889 0.778 N 1.035 Z: 9 4.049 1.628 0.167 0.473 0.750 0.375 CB 1.032 6 residues pruned to eliminate duplicates Z: 18 35.562 2.181 0.823 0.857 1.000 0.706 CB 1.599 18 residues pruned to eliminate duplicates Z: 9 4.876 1.652 0.115 0.360 0.875 0.375 CB 1.244 13 residues pruned to eliminate duplicates 6 1.391 1.194 0.377 0.790 0.600 0.400 CB 0.489 ? 6 1.006 1.185 0.239 0.287 0.800 0.600 CB 0.487 ? Z: 6 2.129 1.497 0.400 0.100 0.600 0.400 C 1.262 Z: 6 4.763 1.160 1.230 0.693 1.000 0.800 N 0.690 Z: 11 12.466 1.838 0.257 0.895 1.000 0.600 N 1.223 11 residues pruned to eliminate duplicates Z: 17 8.713 1.516 0.647 0.412 0.875 0.500 N 1.094 17 residues pruned to eliminate duplicates Z: 8 6.022 1.330 0.248 0.841 1.000 1.000 CA 1.023 7 residues pruned to eliminate duplicates Z: 6 4.207 1.637 0.240 0.714 0.800 0.600 CB 0.954 Z: 6 2.291 1.239 0.968 0.406 0.800 0.600 CB 0.580 6 residues pruned to eliminate duplicates Z: 9 4.531 1.708 0.468 0.465 0.750 0.500 CB 0.882 Z: 8 3.692 1.415 0.457 0.300 0.857 0.429 CB 0.986 Z: 17 6.005 1.646 0.161 0.395 0.875 0.438 CB 1.003 17 residues pruned to eliminate duplicates Z: 9 2.812 1.264 0.647 0.682 0.625 0.375 N 0.646 Z: 9 7.388 1.984 0.013 0.513 0.750 0.500 N 1.710 9 residues pruned to eliminate duplicates Z: 7 2.092 1.324 -0.178 0.633 0.833 0.667 CA 0.832 6 1.972 1.197 0.481 0.419 0.800 0.800 N 0.676 ? Z: 9 4.704 1.599 0.661 0.413 0.875 0.375 CB 0.784 Z: 9 2.477 1.360 0.229 0.465 0.750 0.375 CB 0.723 Z: 10 4.269 1.504 0.529 0.313 0.556 0.444 O 1.370 10 residues pruned to eliminate duplicates Z: 7 3.700 1.143 0.943 0.394 1.000 0.333 CB 0.761 Z: 6 3.877 1.676 0.265 0.570 1.000 0.800 CB 0.764 Z: 14 13.772 1.730 0.806 0.777 0.923 0.615 CB 1.037 18 residues pruned to eliminate duplicates Z: 18 9.573 1.600 0.358 0.489 1.000 0.588 CB 1.080 13 residues pruned to eliminate duplicates Z: 14 3.549 1.375 0.688 0.288 0.692 0.385 CB 0.778 6 1.947 1.395 0.326 0.372 0.800 0.600 CB 0.674 ? Z: 10 6.790 1.467 0.820 0.725 0.889 0.556 CA 0.779 10 residues pruned to eliminate duplicates Z: 11 17.330 1.852 0.481 0.907 1.000 0.900 CA 1.420 11 residues pruned to eliminate duplicates Z: 7 3.151 1.263 0.440 0.257 0.833 0.500 N 1.121 Z: 9 6.380 1.969 0.144 0.303 0.750 0.375 CA 1.663 8 residues pruned to eliminate duplicates Z: 7 3.679 1.542 0.237 0.332 0.833 0.333 CB 1.135 Z: 8 10.375 1.756 0.434 0.655 1.000 0.714 CA 1.348 8 residues pruned to eliminate duplicates 7 1.958 1.372 0.343 0.373 0.833 0.500 CB 0.596 ? Z: 7 2.583 1.591 0.599 0.323 0.500 0.333 CB 1.007 Z: 19 7.849 1.763 0.542 0.469 0.778 0.444 CB 0.903 19 residues pruned to eliminate duplicates Z: 8 3.780 1.398 0.367 0.473 0.714 0.286 C 1.075 Z: 12 6.345 1.655 0.583 0.722 0.818 0.545 CB 0.730 11 residues pruned to eliminate duplicates Z: 10 6.524 1.528 0.476 0.447 0.889 0.333 CB 1.145 6 1.901 1.328 0.034 0.753 0.800 0.600 CB 0.618 ? Z: 10 4.223 1.754 0.603 0.296 0.667 0.333 CB 0.944 14 residues pruned to eliminate duplicates Z: 6 4.518 1.793 0.315 0.430 0.800 0.400 N 1.152 6 residues pruned to eliminate duplicates 6 1.989 1.379 0.246 0.435 0.600 0.400 O 0.922 ? Z: 6 4.271 1.498 0.524 0.517 0.800 0.600 CB 1.028 Z: 6 7.632 1.620 0.590 0.752 0.800 0.600 N 1.323 6 residues pruned to eliminate duplicates Z: 6 4.889 1.662 0.126 0.502 1.000 0.600 CB 1.166 Z: 9 3.238 1.357 0.098 0.340 0.875 0.500 O 1.045 Using tripeptides from previous cycle as seeds Z: 6 3.904 1.661 0.478 0.367 0.800 0.200 CA 1.026 6 residues pruned to eliminate duplicates Z: 11 6.776 1.845 -0.063 0.398 1.000 0.500 CA 1.380 11 residues pruned to eliminate duplicates Z: 10 7.885 1.923 0.139 0.452 0.889 0.333 CB 1.418 10 residues pruned to eliminate duplicates Z: 17 7.061 1.693 0.101 0.420 0.750 0.375 CA 1.372 12 residues pruned to eliminate duplicates Z: 6 5.091 1.757 0.326 0.272 1.000 0.400 CA 1.266 7 residues pruned to eliminate duplicates Z: 6 4.816 1.590 0.088 0.559 1.000 0.600 N 1.176 Z: 7 6.100 1.360 0.751 0.590 1.000 0.833 CA 0.959 Z: 6 5.377 1.726 0.913 0.631 0.600 0.600 CB 1.073 6 residues pruned to eliminate duplicates Z: 9 7.049 1.841 1.019 0.357 0.875 0.500 CB 0.894 9 residues pruned to eliminate duplicates Z: 12 2.355 1.670 0.777 0.295 0.364 0.364 CB 0.827 20 residues pruned to eliminate duplicates Z: 9 7.136 1.747 0.260 0.396 0.875 0.375 CA 1.461 18 residues pruned to eliminate duplicates Z: 9 4.642 1.714 0.227 0.281 0.875 0.750 CB 1.142 9 residues pruned to eliminate duplicates Z: 8 7.043 1.760 0.315 0.438 0.857 0.571 CA 1.430 8 residues pruned to eliminate duplicates Z: 10 5.231 1.703 0.182 0.277 0.889 0.444 CB 1.254 10 residues pruned to eliminate duplicates Z: 11 5.509 1.581 0.384 0.372 0.700 0.500 CA 1.304 11 residues pruned to eliminate duplicates Z: 8 7.007 1.761 0.433 0.490 0.714 0.429 O 1.484 8 residues pruned to eliminate duplicates Z: 8 7.375 1.763 0.328 0.453 0.857 0.429 CA 1.457 8 residues pruned to eliminate duplicates Z: 7 8.913 1.762 0.310 0.545 1.000 0.667 CA 1.508 7 residues pruned to eliminate duplicates Z: 8 3.390 1.777 0.170 0.326 0.857 0.429 CB 0.870 8 residues pruned to eliminate duplicates Z: 7 4.234 1.686 0.310 0.329 0.833 0.333 CB 1.134 7 residues pruned to eliminate duplicates Z: 17 9.401 1.862 0.477 0.401 0.875 0.438 CB 1.084 30 residues pruned to eliminate duplicates Z: 24 9.317 1.753 0.641 0.311 0.870 0.435 CB 0.958 22 residues pruned to eliminate duplicates Z: 6 3.885 1.392 0.597 0.240 1.000 0.600 CB 1.057 Z: 6 4.841 1.820 0.336 0.260 0.800 0.400 CA 1.464 6 residues pruned to eliminate duplicates Z: 13 10.174 2.033 0.436 0.404 0.833 0.583 CB 1.336 13 residues pruned to eliminate duplicates Z: 17 12.620 1.938 0.456 0.404 0.875 0.562 CA 1.413 17 residues pruned to eliminate duplicates Z: 7 6.633 1.715 0.440 0.488 1.000 0.667 CA 1.110 7 residues pruned to eliminate duplicates Z: 15 7.316 1.958 0.319 0.268 0.714 0.571 CB 1.381 15 residues pruned to eliminate duplicates Z: 18 12.275 1.828 0.533 0.374 0.882 0.588 CA 1.378 28 residues pruned to eliminate duplicates Z: 6 5.232 1.660 0.365 0.360 1.000 0.600 CA 1.201 6 residues pruned to eliminate duplicates Z: 6 4.176 1.502 0.174 0.317 1.000 0.600 N 1.297 6 residues pruned to eliminate duplicates Z: 7 10.244 2.013 0.247 0.817 1.000 0.833 CA 1.264 7 residues pruned to eliminate duplicates Z: 9 11.882 1.831 0.596 0.630 0.875 0.750 CA 1.454 9 residues pruned to eliminate duplicates Z: 6 2.351 2.002 0.008 0.287 0.600 0.600 CA 1.104 6 residues pruned to eliminate duplicates Z: 7 4.004 1.951 0.367 0.083 0.833 0.333 CA 1.261 Z: 16 11.505 1.583 0.889 0.873 0.867 0.467 CB 0.835 16 residues pruned to eliminate duplicates Z: 7 9.098 1.897 0.593 0.692 1.000 0.333 CB 1.032 7 residues pruned to eliminate duplicates Z: 8 10.573 1.859 0.617 0.730 1.000 0.571 CB 1.080 8 residues pruned to eliminate duplicates Z: 9 15.458 1.839 0.834 0.708 1.000 1.000 CB 1.342 9 residues pruned to eliminate duplicates Z: 7 6.654 1.721 0.526 0.602 0.833 0.167 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 7.665 1.779 0.556 0.530 1.000 0.400 CB 1.202 6 residues pruned to eliminate duplicates Z: 7 8.015 1.610 0.925 0.625 0.833 0.333 CB 1.127 7 residues pruned to eliminate duplicates Z: 6 3.447 1.504 0.222 0.404 0.800 0.600 C 1.160 6 residues pruned to eliminate duplicates Z: 7 5.430 1.762 0.418 0.803 0.833 0.667 CB 0.817 7 residues pruned to eliminate duplicates Z: 8 8.688 1.652 0.740 0.870 1.000 0.714 CB 0.834 7 residues pruned to eliminate duplicates Z: 8 7.988 1.668 0.741 0.861 1.000 0.571 CB 0.764 8 residues pruned to eliminate duplicates Z: 14 10.821 1.763 0.648 0.729 0.846 0.615 CB 0.993 14 residues pruned to eliminate duplicates Z: 10 8.521 1.953 0.330 0.562 0.889 0.444 CB 1.159 10 residues pruned to eliminate duplicates Z: 11 10.566 1.933 0.550 0.669 0.900 0.500 CB 1.060 11 residues pruned to eliminate duplicates Z: 9 10.724 1.977 0.297 0.853 1.000 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 9 6.239 1.608 0.531 0.771 0.875 0.625 CB 0.806 9 residues pruned to eliminate duplicates Z: 20 9.405 1.720 0.290 0.477 0.895 0.474 CB 1.113 21 residues pruned to eliminate duplicates Z: 10 10.403 1.981 0.139 0.615 1.000 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 10 6.434 1.786 0.363 0.596 0.778 0.333 CB 1.033 10 residues pruned to eliminate duplicates Z: 9 7.928 1.793 0.585 0.541 0.750 0.625 CB 1.263 9 residues pruned to eliminate duplicates 7 1.550 1.640 -0.062 0.083 0.667 0.333 CB 1.058 ? Z: 9 2.530 1.627 0.237 0.062 0.750 0.375 CB 1.054 Z: 6 3.956 1.642 -0.039 0.500 1.000 0.200 CB 1.122 Z: 6 3.031 1.365 0.314 0.411 1.000 0.800 CB 0.831 6 residues pruned to eliminate duplicates Z: 18 31.502 2.213 0.661 0.896 0.941 0.824 CA 1.582 18 residues pruned to eliminate duplicates Z: 21 21.972 1.998 0.305 0.860 1.000 0.850 CA 1.386 21 residues pruned to eliminate duplicates Z: 14 20.061 2.156 0.388 0.834 0.923 0.692 CB 1.509 13 residues pruned to eliminate duplicates Z: 19 26.298 2.115 0.402 0.903 1.000 0.944 CA 1.490 19 residues pruned to eliminate duplicates Z: 20 23.842 2.044 0.429 0.825 0.947 0.895 CB 1.492 20 residues pruned to eliminate duplicates Z: 15 21.200 2.143 0.724 0.694 0.857 0.786 CB 1.499 15 residues pruned to eliminate duplicates Z: 16 22.451 2.084 0.653 0.704 0.933 0.667 CB 1.498 16 residues pruned to eliminate duplicates Z: 16 21.014 2.063 0.713 0.682 0.933 0.800 CA 1.392 16 residues pruned to eliminate duplicates Z: 35 21.660 1.984 0.356 0.572 0.941 0.676 CA 1.369 37 residues pruned to eliminate duplicates Z: 12 22.966 2.150 0.854 0.836 0.818 0.636 CB 1.588 12 residues pruned to eliminate duplicates Z: 23 25.520 1.894 0.884 0.752 0.909 0.591 CA 1.340 23 residues pruned to eliminate duplicates Z: 20 33.050 2.082 0.773 0.858 0.947 0.632 CA 1.597 20 residues pruned to eliminate duplicates Z: 20 30.617 2.097 0.927 0.775 0.895 0.789 CB 1.524 20 residues pruned to eliminate duplicates Z: 20 27.784 2.002 0.897 0.863 0.895 0.421 CB 1.377 20 residues pruned to eliminate duplicates Z: 20 31.005 2.088 0.951 0.819 0.895 0.684 CB 1.479 20 residues pruned to eliminate duplicates Z: 8 9.257 1.870 0.198 0.761 0.857 0.857 CB 1.446 10 residues pruned to eliminate duplicates Z: 7 9.972 1.933 0.146 0.883 1.000 0.833 CB 1.329 6 residues pruned to eliminate duplicates Z: 8 6.601 1.839 0.015 0.868 0.857 0.857 CB 1.140 8 residues pruned to eliminate duplicates Z: 10 9.187 1.826 0.221 0.878 0.889 0.667 CB 1.121 10 residues pruned to eliminate duplicates Z: 10 8.717 1.864 0.068 0.843 0.889 0.778 CB 1.223 10 residues pruned to eliminate duplicates Z: 10 8.157 1.778 0.208 0.790 0.889 0.556 CB 1.104 10 residues pruned to eliminate duplicates Z: 9 11.505 1.877 0.279 0.898 1.000 0.875 CA 1.212 9 residues pruned to eliminate duplicates Z: 8 5.503 1.629 0.492 0.395 0.857 0.286 CB 1.116 8 residues pruned to eliminate duplicates Z: 6 3.488 1.709 0.576 0.318 0.800 0.000 N 0.885 6 residues pruned to eliminate duplicates Z: 13 4.454 1.751 0.472 0.335 0.667 0.417 CB 0.896 23 residues pruned to eliminate duplicates Z: 6 4.607 1.600 0.449 0.436 1.000 0.800 CB 0.950 6 residues pruned to eliminate duplicates Z: 17 10.088 1.855 0.102 0.701 0.875 0.688 CB 1.174 17 residues pruned to eliminate duplicates Z: 11 6.133 1.731 0.680 0.435 0.900 0.500 CB 0.792 11 residues pruned to eliminate duplicates Z: 24 7.652 1.689 0.773 0.416 0.826 0.348 CB 0.704 24 residues pruned to eliminate duplicates Z: 9 5.536 1.753 0.352 0.510 0.875 0.375 CB 0.934 9 residues pruned to eliminate duplicates Z: 16 6.736 1.757 0.228 0.566 0.800 0.600 CB 0.945 16 residues pruned to eliminate duplicates Z: 9 7.602 1.938 0.125 0.750 0.875 0.750 CB 1.127 9 residues pruned to eliminate duplicates Z: 9 8.590 1.954 0.320 0.781 0.875 0.750 CB 1.051 9 residues pruned to eliminate duplicates Z: 15 5.646 1.650 0.178 0.426 0.786 0.357 CB 1.067 21 residues pruned to eliminate duplicates Z: 24 11.999 1.792 0.596 0.530 0.826 0.435 CB 1.028 24 residues pruned to eliminate duplicates Z: 27 10.729 1.793 0.475 0.442 0.808 0.423 CB 1.046 27 residues pruned to eliminate duplicates Z: 9 15.083 1.975 0.808 0.880 0.875 0.500 CB 1.237 11 residues pruned to eliminate duplicates Z: 11 10.949 1.873 0.391 0.857 1.000 0.800 CB 0.980 10 residues pruned to eliminate duplicates Z: 11 11.336 1.880 0.824 0.878 0.900 0.800 CB 0.843 11 residues pruned to eliminate duplicates Z: 10 7.726 1.697 0.397 0.542 0.889 0.556 CA 1.173 8 residues pruned to eliminate duplicates Z: 8 10.822 1.751 0.646 0.769 1.000 0.857 CB 1.119 8 residues pruned to eliminate duplicates Z: 8 9.149 1.716 0.479 0.542 1.000 0.714 CA 1.309 8 residues pruned to eliminate duplicates Z: 8 6.024 1.779 0.754 0.504 0.714 0.429 CB 1.017 8 residues pruned to eliminate duplicates Z: 11 5.742 1.741 0.434 0.342 0.700 0.600 N 1.234 11 residues pruned to eliminate duplicates Z: 11 7.314 1.681 0.456 0.359 0.900 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 11 8.239 1.588 0.568 0.518 0.800 0.500 CB 1.285 11 residues pruned to eliminate duplicates Z: 24 14.955 1.820 0.394 0.478 0.870 0.522 CB 1.444 36 residues pruned to eliminate duplicates Z: 13 19.971 1.912 0.650 0.745 1.000 0.583 N 1.468 Z: 9 16.429 1.957 0.528 0.882 1.000 0.875 CB 1.406 9 residues pruned to eliminate duplicates Z: 13 14.272 1.716 0.699 0.732 0.917 0.667 CB 1.252 13 residues pruned to eliminate duplicates Z: 12 15.933 1.872 0.416 0.806 1.000 0.818 N 1.388 12 residues pruned to eliminate duplicates Z: 14 14.869 1.737 0.432 0.681 1.000 0.692 N 1.405 14 residues pruned to eliminate duplicates Z: 13 12.758 1.788 0.378 0.733 0.917 0.667 N 1.323 13 residues pruned to eliminate duplicates Z: 13 11.749 1.760 0.262 0.751 0.917 0.750 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 15.879 1.942 0.451 0.754 0.917 0.667 N 1.415 13 residues pruned to eliminate duplicates Z: 9 4.744 1.541 0.583 0.401 0.750 0.625 CB 1.017 8 residues pruned to eliminate duplicates Z: 6 5.013 1.702 0.252 0.374 1.000 0.600 N 1.203 6 residues pruned to eliminate duplicates Z: 8 6.887 1.753 0.533 0.456 0.714 0.429 CB 1.418 8 residues pruned to eliminate duplicates Z: 13 6.797 1.767 0.377 0.326 0.750 0.250 CB 1.302 11 residues pruned to eliminate duplicates Z: 6 5.720 1.839 0.284 0.468 0.800 0.600 CB 1.399 Z: 6 6.072 1.825 0.486 0.443 0.800 0.400 CB 1.328 6 residues pruned to eliminate duplicates Z: 6 2.341 1.554 0.569 0.259 1.000 0.600 CA 0.566 Z: 10 4.493 1.670 -0.093 0.779 0.889 0.778 CB 0.869 17 residues pruned to eliminate duplicates Z: 6 6.352 1.733 0.209 0.818 1.000 0.600 CB 1.029 6 residues pruned to eliminate duplicates Z: 12 6.467 1.625 0.559 0.650 1.000 0.727 CB 0.670 12 residues pruned to eliminate duplicates Z: 12 5.951 1.636 0.391 0.569 0.818 0.636 CB 0.901 12 residues pruned to eliminate duplicates Z: 12 4.973 1.733 0.280 0.637 0.909 0.727 CB 0.654 11 residues pruned to eliminate duplicates Z: 7 6.082 1.932 0.515 0.806 0.833 0.667 CB 0.779 7 residues pruned to eliminate duplicates Z: 11 6.422 1.795 0.423 0.717 0.900 0.600 CB 0.726 10 residues pruned to eliminate duplicates Z: 7 6.526 1.737 0.597 0.684 1.000 0.167 CB 0.811 7 residues pruned to eliminate duplicates Z: 8 2.070 1.509 -0.157 0.444 0.714 0.286 N 0.912 Z: 7 5.322 1.415 0.887 0.540 0.833 0.833 N 0.938 318 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 9 D: 6 E: 11 F: 22 G: 7 H: 10 I: 6 J: 6 K: 8 L: 25 M: 7 N: 8 O: 6 P: 8 Q: 23 R: 34 S: 9 T: 30 U: 10 V: 11 W: 11 X: 6 Y: 6 Z: 12 Z: 6 CC for partial structure against native data = 22.92 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.393, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.460, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.526, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.529, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.532, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.532, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.534, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.534, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.536, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3099 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 658 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 32.259 2.191 0.726 0.916 0.941 0.824 CA 1.553 B: 15 18.234 2.001 0.513 0.838 1.000 0.714 CB 1.204 C: 10 16.216 2.113 0.248 0.908 1.000 0.778 N 1.455 D: 11 18.611 2.085 0.417 0.866 1.000 1.000 CB 1.459 10 residues pruned to eliminate duplicates E: 10 18.400 2.185 0.195 0.922 1.000 1.000 CB 1.652 10 residues pruned to eliminate duplicates F: 19 28.279 2.075 0.668 0.881 0.944 0.778 CA 1.477 19 residues pruned to eliminate duplicates G: 14 10.951 1.997 0.534 0.388 0.846 0.462 CB 1.319 H: 20 30.564 2.094 0.739 0.926 0.947 0.895 CA 1.426 18 residues pruned to eliminate duplicates I: 11 19.376 2.077 0.473 0.886 1.000 1.000 CB 1.445 11 residues pruned to eliminate duplicates J: 19 25.967 2.092 0.570 0.906 0.944 0.833 CA 1.404 19 residues pruned to eliminate duplicates K: 17 19.367 1.937 0.542 0.872 0.938 0.812 CB 1.260 15 residues pruned to eliminate duplicates L: 11 20.020 2.062 0.307 0.908 1.000 1.000 CB 1.668 11 residues pruned to eliminate duplicates M: 17 27.196 1.954 0.797 0.881 1.000 0.625 CB 1.402 N: 19 41.518 2.155 1.093 0.903 1.000 0.611 CA 1.547 20 residues pruned to eliminate duplicates O: 11 8.618 1.861 0.554 0.498 0.800 0.600 CB 1.180 11 residues pruned to eliminate duplicates P: 19 24.334 1.907 0.576 0.863 1.000 0.944 CB 1.400 17 residues pruned to eliminate duplicates Q: 16 7.438 1.796 0.688 0.443 0.667 0.467 CB 1.008 R: 12 12.131 1.840 0.890 0.896 0.909 0.818 CB 0.829 S: 14 16.587 2.065 0.452 0.857 0.846 0.692 CA 1.337 14 residues pruned to eliminate duplicates T: 10 11.613 1.763 0.726 0.815 0.889 0.778 N 1.089 U: 7 9.302 1.951 0.215 0.793 1.000 1.000 CA 1.239 V: 16 17.877 1.997 0.263 0.889 1.000 0.867 CB 1.317 16 residues pruned to eliminate duplicates W: 7 2.898 1.827 0.536 0.736 0.833 0.333 CB 0.409 X: 9 7.433 1.825 0.154 0.690 0.875 0.750 CB 1.199 Y: 20 28.427 2.058 0.843 0.871 0.947 0.684 CB 1.324 20 residues pruned to eliminate duplicates Z: 10 4.154 1.537 0.194 0.333 0.778 0.444 CB 1.164 Z: 20 33.121 2.070 0.943 0.900 0.947 0.842 CB 1.425 20 residues pruned to eliminate duplicates Z: 19 35.812 2.135 1.092 0.911 0.944 0.611 CB 1.418 19 residues pruned to eliminate duplicates Z: 19 35.759 2.129 0.993 0.910 0.889 0.778 CA 1.584 19 residues pruned to eliminate duplicates Z: 17 25.729 1.945 0.934 0.867 0.938 0.438 CB 1.334 17 residues pruned to eliminate duplicates Z: 10 10.831 1.673 0.421 0.874 1.000 0.556 CB 1.105 7 residues pruned to eliminate duplicates Z: 11 14.854 2.028 0.307 0.894 1.000 0.900 CB 1.271 11 residues pruned to eliminate duplicates Z: 6 2.708 1.627 -0.030 0.790 0.800 0.400 CB 0.744 Z: 18 26.025 1.935 0.678 0.852 1.000 0.882 CB 1.438 18 residues pruned to eliminate duplicates Z: 14 12.664 2.047 0.476 0.439 0.923 0.538 CB 1.341 14 residues pruned to eliminate duplicates Z: 17 13.893 1.913 0.122 0.848 1.000 0.812 CB 1.200 17 residues pruned to eliminate duplicates Z: 11 16.690 2.085 0.356 0.868 1.000 0.900 CB 1.365 11 residues pruned to eliminate duplicates Z: 7 5.305 1.934 0.153 0.880 1.000 0.833 CB 0.703 Z: 6 4.829 1.514 0.568 0.743 0.800 0.400 CB 0.915 Z: 10 11.849 1.854 0.502 0.692 1.000 0.667 CB 1.190 10 residues pruned to eliminate duplicates Z: 19 29.313 2.080 0.608 0.903 1.000 1.000 CB 1.472 19 residues pruned to eliminate duplicates Z: 8 5.077 1.560 0.353 0.449 0.857 0.571 CB 1.118 Z: 19 32.919 2.152 0.711 0.908 1.000 0.944 CA 1.496 19 residues pruned to eliminate duplicates Z: 17 20.792 1.921 0.436 0.933 1.000 0.938 CB 1.315 17 residues pruned to eliminate duplicates Z: 10 9.738 1.634 0.550 0.859 0.889 0.889 CA 1.061 10 residues pruned to eliminate duplicates Z: 18 20.584 1.914 0.648 0.867 0.882 0.529 CB 1.312 18 residues pruned to eliminate duplicates Z: 10 8.429 1.622 0.413 0.827 0.889 0.778 CB 1.038 Z: 10 11.290 1.870 0.542 0.865 1.000 0.778 CB 0.956 24 residues pruned to eliminate duplicates Z: 18 42.056 2.191 1.109 0.913 1.000 0.882 CA 1.562 18 residues pruned to eliminate duplicates Z: 18 23.442 1.936 0.576 0.891 1.000 0.765 CA 1.339 18 residues pruned to eliminate duplicates Z: 13 7.918 1.706 0.576 0.460 0.750 0.583 CB 1.180 Z: 15 16.769 1.825 0.740 0.916 1.000 0.857 CB 0.996 12 residues pruned to eliminate duplicates Z: 11 19.376 1.935 0.855 0.886 1.000 1.000 CB 1.232 12 residues pruned to eliminate duplicates Z: 13 10.330 2.043 0.675 0.371 0.833 0.667 CB 1.201 13 residues pruned to eliminate duplicates Z: 15 13.269 1.983 0.270 0.785 0.857 0.571 CB 1.279 15 residues pruned to eliminate duplicates Z: 10 7.751 1.924 0.447 0.419 0.778 0.444 CB 1.299 Z: 12 13.602 1.617 0.462 0.866 1.000 0.818 CB 1.270 10 residues pruned to eliminate duplicates Z: 18 7.481 1.774 0.158 0.418 0.882 0.529 CB 1.091 Z: 17 8.299 1.779 0.499 0.410 0.750 0.375 CB 1.140 Z: 11 5.544 1.789 0.169 0.326 0.700 0.500 CB 1.450 11 residues pruned to eliminate duplicates Z: 17 13.090 1.938 0.221 0.566 0.875 0.562 CB 1.482 14 residues pruned to eliminate duplicates Z: 8 9.515 1.740 0.589 0.890 1.000 0.714 CB 0.936 6 residues pruned to eliminate duplicates Z: 8 6.964 1.728 0.524 0.471 0.857 0.857 CA 1.201 8 residues pruned to eliminate duplicates Z: 12 7.729 1.578 0.193 0.829 0.909 0.727 CB 1.024 12 residues pruned to eliminate duplicates Z: 9 9.064 1.902 0.606 0.383 0.875 0.750 CB 1.358 Z: 8 10.333 1.846 0.110 0.739 1.000 0.857 N 1.539 Z: 7 6.445 1.965 0.189 0.600 0.833 0.500 CA 1.229 Z: 13 5.901 1.667 0.126 0.423 0.750 0.417 CB 1.311 10 residues pruned to eliminate duplicates Z: 17 9.364 1.912 0.087 0.408 1.000 0.562 CB 1.240 12 residues pruned to eliminate duplicates 6 1.424 1.095 0.147 0.515 1.000 0.400 N 0.499 ? Z: 9 12.990 1.922 0.553 0.814 1.000 0.375 CB 1.172 9 residues pruned to eliminate duplicates Z: 10 10.586 1.895 0.518 0.833 0.889 0.556 CB 1.035 10 residues pruned to eliminate duplicates Z: 11 12.803 1.621 1.148 0.787 0.900 0.700 CA 1.003 10 residues pruned to eliminate duplicates Z: 6 3.338 1.792 0.553 0.598 0.600 0.600 CB 0.814 6 residues pruned to eliminate duplicates Z: 6 5.962 1.766 0.504 0.864 1.000 0.800 CB 0.736 7 residues pruned to eliminate duplicates Z: 7 11.986 2.013 0.317 0.795 1.000 0.833 CB 1.426 8 residues pruned to eliminate duplicates Z: 9 7.771 1.892 0.073 0.437 1.000 0.500 CA 1.445 9 residues pruned to eliminate duplicates Z: 10 16.395 1.955 0.744 0.872 1.000 0.667 CB 1.168 11 residues pruned to eliminate duplicates Z: 10 7.155 1.944 0.194 0.440 0.778 0.556 CB 1.406 19 residues pruned to eliminate duplicates Z: 12 5.669 1.719 0.571 0.347 0.727 0.455 CB 1.027 Z: 7 3.029 1.339 0.171 0.554 0.833 0.667 CB 0.898 Z: 13 7.387 1.839 0.856 0.487 0.583 0.417 CB 1.085 13 residues pruned to eliminate duplicates Z: 12 6.967 1.603 0.300 0.431 1.000 0.455 CA 1.083 Z: 30 7.679 1.717 0.366 0.271 0.828 0.379 CB 0.952 30 residues pruned to eliminate duplicates Z: 12 8.573 1.700 0.674 0.307 0.909 0.364 CB 1.238 12 residues pruned to eliminate duplicates Z: 17 13.659 1.922 0.159 0.861 0.938 0.750 CB 1.202 17 residues pruned to eliminate duplicates Z: 8 7.485 1.647 0.219 0.760 1.000 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 9 11.053 1.946 0.439 0.502 1.000 0.750 CB 1.392 Z: 8 5.473 1.424 0.665 0.661 1.000 0.429 CA 0.752 7 residues pruned to eliminate duplicates Z: 11 2.657 1.664 0.171 0.146 0.600 0.300 CB 1.112 11 residues pruned to eliminate duplicates Z: 8 4.931 1.886 0.218 0.333 0.857 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 10 8.976 1.721 0.035 0.894 1.000 1.000 CB 1.204 Z: 11 14.131 1.865 0.519 0.877 1.000 0.800 CA 1.145 10 residues pruned to eliminate duplicates Z: 10 5.882 1.691 0.139 0.482 0.889 0.556 CA 1.166 9 residues pruned to eliminate duplicates Z: 6 3.267 1.475 0.751 0.331 0.600 0.600 CB 1.134 Z: 18 10.188 1.737 0.269 0.415 1.000 0.529 CB 1.225 Z: 11 12.840 1.682 0.809 0.689 1.000 0.500 CA 1.123 12 residues pruned to eliminate duplicates Z: 6 2.470 1.456 0.299 0.325 0.600 0.400 CB 1.180 Z: 15 13.068 1.816 0.697 0.496 0.786 0.429 CB 1.448 17 residues pruned to eliminate duplicates Z: 12 9.574 1.623 0.503 0.797 0.818 0.636 CB 1.116 12 residues pruned to eliminate duplicates Z: 10 8.045 1.870 0.579 0.819 0.889 0.667 CB 0.774 10 residues pruned to eliminate duplicates Z: 9 9.503 1.659 0.374 0.877 0.875 0.875 CB 1.223 9 residues pruned to eliminate duplicates Z: 20 11.315 1.934 0.252 0.427 0.895 0.579 CB 1.292 22 residues pruned to eliminate duplicates Z: 6 3.404 1.602 0.343 0.299 0.800 0.600 CB 1.107 Z: 15 21.693 1.968 0.743 0.904 1.000 0.500 CB 1.204 15 residues pruned to eliminate duplicates Z: 8 4.733 1.936 -0.125 0.882 1.000 1.000 CB 0.764 6 residues pruned to eliminate duplicates Z: 7 5.757 1.665 0.511 0.730 0.833 0.833 CA 0.911 7 residues pruned to eliminate duplicates Z: 7 3.102 1.703 0.245 0.227 0.667 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 6 3.248 1.531 0.669 0.512 0.600 0.600 CB 0.936 Z: 7 5.355 1.819 0.560 0.275 0.833 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 11 11.753 2.032 0.050 0.903 1.000 0.900 CB 1.241 11 residues pruned to eliminate duplicates Z: 7 4.461 1.321 0.283 0.524 1.000 0.833 N 1.049 Z: 7 3.668 1.270 0.548 0.557 0.833 0.500 N 0.865 Z: 11 11.867 1.823 0.283 0.876 1.000 0.700 CA 1.166 11 residues pruned to eliminate duplicates Z: 7 8.788 1.803 -0.018 0.856 1.000 0.833 CB 1.494 7 residues pruned to eliminate duplicates Z: 10 8.317 1.655 0.148 0.900 1.000 0.889 CA 1.042 10 residues pruned to eliminate duplicates Z: 9 4.804 1.618 0.602 0.833 0.875 0.750 CB 0.562 Z: 14 5.057 1.558 0.579 0.228 0.692 0.385 CB 1.131 11 residues pruned to eliminate duplicates Z: 14 15.235 1.824 0.749 0.853 1.000 0.769 CB 0.979 14 residues pruned to eliminate duplicates Z: 12 11.661 1.842 0.509 0.608 0.909 0.545 CB 1.256 12 residues pruned to eliminate duplicates Z: 9 9.068 1.868 0.008 0.899 1.000 1.000 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 5.627 1.509 0.744 0.288 1.000 0.571 N 1.026 Z: 6 3.335 1.494 -0.064 0.416 1.000 0.800 N 1.164 Z: 10 7.934 1.612 0.352 0.829 1.000 0.778 CB 0.913 10 residues pruned to eliminate duplicates Z: 7 4.691 1.905 0.385 0.692 0.833 0.667 CB 0.731 7 residues pruned to eliminate duplicates Z: 18 9.668 1.860 0.242 0.483 0.941 0.647 CB 1.098 18 residues pruned to eliminate duplicates Z: 12 7.336 1.646 0.449 0.455 0.818 0.636 CB 1.187 10 residues pruned to eliminate duplicates Z: 7 3.962 1.527 0.600 0.333 0.833 0.500 C 0.953 Z: 18 23.819 1.974 0.595 0.901 1.000 0.706 CB 1.310 18 residues pruned to eliminate duplicates Z: 15 5.067 1.587 0.485 0.304 0.714 0.429 CA 1.000 8 residues pruned to eliminate duplicates Z: 7 6.272 1.680 0.486 0.668 1.000 0.833 CA 0.878 Z: 12 9.179 1.538 0.602 0.855 0.909 0.545 CB 0.912 12 residues pruned to eliminate duplicates Z: 7 2.550 1.595 0.359 0.381 0.500 0.500 N 1.090 Z: 7 3.861 1.670 0.477 0.387 1.000 0.500 CB 0.721 Z: 7 3.340 1.336 0.506 0.335 0.833 0.500 C 0.974 5 residues pruned to eliminate duplicates 11 1.781 1.523 0.623 0.245 0.700 0.300 CB 0.437 ? Z: 7 4.793 1.320 0.671 0.505 0.833 0.500 N 1.059 Z: 6 2.554 1.022 0.498 0.747 1.000 0.800 O 0.599 6 residues pruned to eliminate duplicates Z: 8 5.922 1.586 0.433 0.466 0.857 0.429 N 1.189 6 residues pruned to eliminate duplicates 7 1.675 1.427 1.253 0.170 0.500 0.167 CB 0.635 ? Z: 7 3.501 1.418 0.026 0.801 1.000 0.833 CB 0.755 Z: 6 3.531 1.313 0.570 0.440 0.800 0.600 CA 1.019 Z: 16 21.973 1.933 0.812 0.864 1.000 0.600 CB 1.187 17 residues pruned to eliminate duplicates Z: 6 2.155 1.455 0.382 0.292 0.600 0.400 CB 1.008 Z: 11 10.694 1.637 0.416 0.825 0.900 0.900 CB 1.223 11 residues pruned to eliminate duplicates Z: 12 11.664 1.856 0.613 0.849 0.909 0.545 CB 0.958 12 residues pruned to eliminate duplicates Z: 7 2.672 1.776 0.350 0.332 0.667 0.500 CB 0.820 5 residues pruned to eliminate duplicates Z: 8 10.546 1.928 1.060 0.837 0.857 0.571 CB 0.876 9 residues pruned to eliminate duplicates Z: 15 25.578 2.135 0.855 0.858 0.857 0.500 CB 1.483 15 residues pruned to eliminate duplicates Z: 6 3.251 1.547 0.337 0.463 1.000 0.600 CB 0.730 Z: 19 27.620 1.891 0.861 0.875 1.000 0.722 CB 1.345 19 residues pruned to eliminate duplicates Z: 19 27.320 2.088 0.874 0.885 0.944 0.389 CB 1.258 19 residues pruned to eliminate duplicates Z: 11 12.998 1.828 0.723 0.721 0.900 0.600 CB 1.188 11 residues pruned to eliminate duplicates Z: 8 7.367 1.828 0.213 0.493 0.857 0.714 CA 1.475 8 residues pruned to eliminate duplicates Z: 11 3.676 1.491 0.555 0.229 0.700 0.300 N 0.982 Z: 6 6.996 1.764 0.273 0.492 1.000 1.000 CB 1.404 5 residues pruned to eliminate duplicates Z: 8 2.722 1.524 0.431 0.213 0.714 0.429 CB 0.926 Z: 6 3.784 1.552 0.103 0.458 1.000 0.600 N 1.032 Z: 11 3.806 1.643 0.104 0.325 0.900 0.500 CB 0.894 11 residues pruned to eliminate duplicates Z: 7 4.911 1.646 1.025 0.369 0.667 0.333 CB 1.038 Z: 22 11.758 1.877 0.228 0.440 0.952 0.571 CB 1.245 23 residues pruned to eliminate duplicates Z: 6 9.092 1.665 0.602 0.727 1.000 0.600 N 1.242 6 residues pruned to eliminate duplicates Z: 7 2.032 1.371 0.116 0.299 0.667 0.500 CB 1.018 Z: 6 5.188 1.683 0.234 0.588 1.000 0.600 CB 1.027 Z: 8 3.121 1.539 0.279 0.506 0.857 0.571 CB 0.695 Z: 10 13.111 1.632 0.676 0.852 1.000 0.556 CA 1.182 8 residues pruned to eliminate duplicates Z: 10 8.233 1.721 -0.043 0.871 1.000 0.778 CB 1.215 10 residues pruned to eliminate duplicates Z: 9 6.210 1.649 0.264 0.510 0.750 0.625 CA 1.391 9 residues pruned to eliminate duplicates Z: 7 4.706 1.805 0.280 0.372 0.833 0.500 N 1.144 Z: 7 2.016 1.380 -0.022 0.282 0.833 0.667 N 0.935 Z: 8 10.166 1.826 0.578 0.835 0.857 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 8 2.848 1.566 0.324 0.619 0.857 0.714 CB 0.541 8 residues pruned to eliminate duplicates Z: 9 8.126 1.561 0.956 0.427 0.875 0.625 CA 1.161 11 residues pruned to eliminate duplicates Z: 8 2.560 1.377 0.360 0.302 0.714 0.429 O 0.901 Z: 6 3.069 1.290 0.138 0.664 1.000 0.200 CB 0.804 8 1.890 1.386 0.092 0.279 0.571 0.286 CA 1.060 ? Z: 18 26.135 1.953 0.835 0.866 0.941 0.588 CB 1.377 18 residues pruned to eliminate duplicates Z: 11 2.432 1.269 0.817 0.177 0.600 0.300 CB 0.820 Z: 14 10.974 1.960 0.625 0.415 0.923 0.615 CB 1.131 22 residues pruned to eliminate duplicates Z: 7 3.176 1.402 0.202 0.378 0.833 0.333 O 1.051 Z: 17 24.522 1.917 0.908 0.890 0.938 0.562 CB 1.285 17 residues pruned to eliminate duplicates Z: 6 3.440 1.400 0.458 0.438 0.800 0.400 O 1.004 11 1.977 1.253 0.504 0.050 0.600 0.200 O 1.005 ? Z: 7 7.310 1.781 0.639 0.594 1.000 0.833 CB 0.934 6 residues pruned to eliminate duplicates Z: 17 8.439 1.543 0.554 0.472 0.938 0.250 CB 0.966 8 residues pruned to eliminate duplicates Z: 6 3.614 1.493 0.275 0.421 0.800 0.400 CA 1.152 Z: 21 27.372 2.108 0.921 0.741 0.900 0.400 CB 1.353 21 residues pruned to eliminate duplicates Z: 13 4.720 1.776 0.120 0.337 0.833 0.667 CB 0.981 13 residues pruned to eliminate duplicates 7 1.976 1.569 0.416 0.763 1.000 0.667 CB 0.287 ? Z: 7 2.617 1.676 0.234 0.274 0.667 0.500 CB 1.002 Z: 18 25.499 1.922 0.655 0.876 1.000 0.882 CA 1.413 18 residues pruned to eliminate duplicates Z: 8 5.528 1.586 0.212 0.789 0.857 0.714 CB 0.984 7 residues pruned to eliminate duplicates Z: 6 2.001 1.295 0.349 0.336 0.600 0.400 CA 1.021 Z: 13 10.086 1.871 0.556 0.412 0.833 0.583 CB 1.316 12 residues pruned to eliminate duplicates Z: 9 7.375 1.705 0.492 0.390 1.000 0.500 N 1.152 16 residues pruned to eliminate duplicates Z: 14 9.776 1.909 0.601 0.371 0.923 0.385 CB 1.103 14 residues pruned to eliminate duplicates Z: 17 37.959 2.178 1.075 0.888 0.938 0.562 CB 1.613 17 residues pruned to eliminate duplicates Z: 11 4.109 1.403 0.367 0.335 0.800 0.300 N 1.014 Z: 8 4.628 1.451 0.512 0.478 0.714 0.429 N 1.142 8 1.963 1.395 0.858 0.220 0.714 0.429 N 0.557 ? 7 1.732 1.318 0.783 0.383 0.833 0.500 CB 0.409 ? Z: 14 9.344 1.581 0.676 0.537 0.923 0.692 CB 1.022 14 residues pruned to eliminate duplicates Z: 11 3.761 1.590 0.848 0.297 0.800 0.700 CB 0.635 Z: 7 3.768 1.704 0.376 0.298 1.000 0.667 CB 0.822 7 residues pruned to eliminate duplicates Z: 8 4.517 1.928 0.133 0.436 0.714 0.714 CA 1.169 8 residues pruned to eliminate duplicates Z: 8 2.969 1.586 0.716 0.396 0.714 0.571 CB 0.644 Z: 6 5.729 1.384 0.435 0.588 1.000 0.800 CB 1.186 Z: 7 5.077 1.532 0.501 0.657 0.833 0.833 CB 0.935 7 residues pruned to eliminate duplicates Z: 15 6.943 1.541 0.381 0.591 0.714 0.571 CB 1.119 7 residues pruned to eliminate duplicates Z: 6 4.783 1.435 0.295 0.696 1.000 0.600 CB 0.962 6 residues pruned to eliminate duplicates Z: 13 2.595 1.553 0.839 0.160 0.583 0.417 CB 0.681 Z: 6 4.313 1.692 0.555 0.426 0.800 0.600 CB 0.991 Z: 8 2.771 1.618 0.150 0.368 0.571 0.429 CB 1.135 8 residues pruned to eliminate duplicates Z: 6 4.839 1.284 0.460 0.759 1.000 0.800 C 0.917 Z: 6 5.597 1.353 0.549 0.728 1.000 0.800 N 0.972 Z: 7 2.641 1.714 0.369 0.249 0.667 0.500 CB 0.920 7 residues pruned to eliminate duplicates Z: 6 3.610 1.284 0.264 0.661 0.800 0.800 O 1.072 Z: 11 10.139 1.737 0.298 0.595 1.000 0.500 CB 1.299 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.870 1.533 0.781 0.434 1.000 0.600 CB 0.328 ? Z: 10 5.397 1.551 0.454 0.731 0.778 0.667 CB 0.833 6 residues pruned to eliminate duplicates Z: 8 10.922 1.729 1.062 0.709 0.857 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 15 12.512 1.796 0.551 0.851 0.929 0.786 CB 0.957 15 residues pruned to eliminate duplicates Z: 14 17.025 1.882 0.784 0.818 0.923 0.769 CB 1.156 18 residues pruned to eliminate duplicates Z: 15 17.746 1.826 0.704 0.904 1.000 0.857 CB 1.086 15 residues pruned to eliminate duplicates Z: 12 12.366 1.840 0.640 0.881 1.000 0.636 CB 0.894 12 residues pruned to eliminate duplicates Z: 13 13.780 1.751 0.909 0.764 0.917 0.583 CB 1.026 13 residues pruned to eliminate duplicates Z: 15 18.113 1.849 0.976 0.883 0.929 0.643 CB 1.032 15 residues pruned to eliminate duplicates Z: 16 15.229 1.782 0.914 0.825 0.867 0.600 CB 1.004 16 residues pruned to eliminate duplicates Z: 14 14.830 1.739 0.838 0.813 1.000 0.615 CB 0.980 14 residues pruned to eliminate duplicates Z: 18 15.442 1.793 0.723 0.881 0.941 0.529 CB 0.933 18 residues pruned to eliminate duplicates Z: 14 16.233 1.793 1.142 0.860 1.000 0.692 CB 0.862 14 residues pruned to eliminate duplicates Z: 14 14.960 1.770 1.061 0.831 1.000 0.692 CB 0.855 14 residues pruned to eliminate duplicates Z: 11 14.335 1.821 0.851 0.740 1.000 0.500 N 1.084 10 residues pruned to eliminate duplicates Z: 10 14.437 1.879 0.925 0.710 1.000 0.556 CA 1.100 10 residues pruned to eliminate duplicates Z: 10 15.737 1.886 0.949 0.706 1.000 0.556 N 1.184 10 residues pruned to eliminate duplicates Z: 10 12.798 1.861 0.766 0.683 1.000 0.778 CA 1.097 11 residues pruned to eliminate duplicates Z: 10 11.270 1.817 0.615 0.659 1.000 0.556 CA 1.104 10 residues pruned to eliminate duplicates Z: 9 5.698 1.724 0.828 0.531 0.500 0.125 N 1.240 9 residues pruned to eliminate duplicates Z: 10 8.084 1.616 0.633 0.658 0.778 0.333 CA 1.134 10 residues pruned to eliminate duplicates Z: 11 5.480 1.603 0.306 0.440 0.800 0.600 CB 1.100 11 residues pruned to eliminate duplicates Z: 9 9.644 1.714 0.483 0.552 0.875 0.625 N 1.457 9 residues pruned to eliminate duplicates Z: 18 12.573 1.870 0.384 0.396 0.882 0.529 CB 1.491 22 residues pruned to eliminate duplicates Z: 10 6.873 1.716 0.052 0.823 0.889 0.778 CB 1.079 10 residues pruned to eliminate duplicates Z: 14 9.471 1.663 0.463 0.483 0.923 0.385 CB 1.189 14 residues pruned to eliminate duplicates Z: 20 9.986 1.792 0.408 0.504 0.895 0.474 CB 1.011 20 residues pruned to eliminate duplicates Z: 10 9.061 1.656 0.415 0.748 0.889 0.333 CB 1.162 10 residues pruned to eliminate duplicates Z: 8 2.198 1.420 0.476 0.220 0.571 0.143 N 0.964 Z: 11 9.493 1.656 0.334 0.824 0.900 0.800 CB 1.141 19 residues pruned to eliminate duplicates Z: 20 16.579 1.835 0.178 0.764 1.000 0.789 CA 1.392 22 residues pruned to eliminate duplicates Z: 13 9.310 1.441 0.691 0.649 0.917 0.500 CB 1.047 15 residues pruned to eliminate duplicates Z: 19 16.758 1.847 0.353 0.801 0.944 0.778 CB 1.286 19 residues pruned to eliminate duplicates Z: 25 20.518 1.843 0.541 0.678 1.000 0.792 CB 1.252 25 residues pruned to eliminate duplicates Z: 12 8.372 1.776 0.568 0.541 0.909 0.636 CB 0.957 12 residues pruned to eliminate duplicates Z: 18 8.573 1.824 0.389 0.405 0.824 0.647 CB 1.101 18 residues pruned to eliminate duplicates Z: 17 17.419 1.914 0.635 0.692 0.875 0.625 CB 1.334 17 residues pruned to eliminate duplicates Z: 11 12.854 2.006 0.565 0.585 0.900 0.800 CB 1.325 11 residues pruned to eliminate duplicates Z: 18 23.338 1.932 0.636 0.842 0.941 0.765 CB 1.418 18 residues pruned to eliminate duplicates Z: 19 20.117 1.959 0.679 0.713 0.833 0.778 CB 1.427 19 residues pruned to eliminate duplicates Z: 20 16.883 1.856 0.560 0.645 0.895 0.632 CB 1.306 20 residues pruned to eliminate duplicates Z: 18 20.720 1.918 0.780 0.653 0.941 0.471 CB 1.356 18 residues pruned to eliminate duplicates Z: 25 20.328 1.793 0.721 0.607 0.917 0.500 CB 1.325 25 residues pruned to eliminate duplicates Z: 23 16.822 1.857 0.800 0.555 0.818 0.364 CB 1.243 23 residues pruned to eliminate duplicates Z: 18 26.483 1.974 0.746 0.826 1.000 0.765 CB 1.406 18 residues pruned to eliminate duplicates Z: 24 20.518 1.872 0.661 0.691 0.913 0.565 CB 1.265 24 residues pruned to eliminate duplicates Z: 18 29.763 1.992 0.889 0.873 1.000 0.706 CB 1.398 18 residues pruned to eliminate duplicates Z: 18 27.584 1.963 0.842 0.868 1.000 0.647 CB 1.353 18 residues pruned to eliminate duplicates Z: 21 22.004 1.905 0.733 0.729 0.950 0.450 CB 1.277 21 residues pruned to eliminate duplicates Z: 10 5.010 1.694 0.249 0.407 0.889 0.444 CB 0.978 Z: 9 5.676 1.508 0.735 0.543 0.875 0.875 N 0.840 9 residues pruned to eliminate duplicates Z: 9 4.229 1.862 0.356 0.439 0.750 0.500 CB 0.841 9 residues pruned to eliminate duplicates Z: 8 5.691 1.794 0.462 0.346 0.857 0.429 CB 1.131 8 residues pruned to eliminate duplicates Z: 16 8.036 1.645 0.477 0.322 0.867 0.400 CB 1.198 16 residues pruned to eliminate duplicates Z: 12 7.808 1.776 0.252 0.508 0.909 0.455 CB 1.156 13 residues pruned to eliminate duplicates Z: 6 6.366 1.755 0.845 0.406 1.000 0.200 CB 0.971 6 residues pruned to eliminate duplicates Z: 11 8.839 1.855 0.563 0.302 1.000 0.500 CB 1.203 11 residues pruned to eliminate duplicates Z: 12 13.596 1.915 0.671 0.495 1.000 0.455 CB 1.288 12 residues pruned to eliminate duplicates Z: 14 8.545 1.882 0.364 0.349 0.846 0.385 CB 1.285 16 residues pruned to eliminate duplicates Z: 7 4.416 1.301 0.429 0.484 1.000 1.000 O 0.985 7 residues pruned to eliminate duplicates Z: 14 11.026 1.900 0.531 0.413 0.923 0.462 CB 1.247 13 residues pruned to eliminate duplicates Z: 9 4.993 1.313 0.664 0.457 0.750 0.500 CA 1.125 Z: 7 4.061 1.823 0.688 0.791 0.833 0.333 CB 0.501 7 residues pruned to eliminate duplicates Z: 12 7.407 1.698 0.810 0.485 0.636 0.273 CB 1.160 12 residues pruned to eliminate duplicates Z: 8 10.019 1.893 0.809 0.799 1.000 0.429 CB 0.851 11 residues pruned to eliminate duplicates Z: 9 9.129 1.878 0.727 0.815 0.875 0.500 CB 0.865 9 residues pruned to eliminate duplicates Z: 11 5.633 1.725 0.620 0.689 0.800 0.600 CB 0.670 11 residues pruned to eliminate duplicates Z: 12 3.995 1.653 0.567 0.628 0.727 0.364 CB 0.567 12 residues pruned to eliminate duplicates Z: 8 2.911 1.553 0.472 0.304 0.571 0.571 CB 1.048 Z: 7 2.585 1.568 0.233 0.315 0.667 0.167 N 1.005 7 residues pruned to eliminate duplicates Z: 21 17.835 1.925 0.401 0.664 0.900 0.550 CB 1.411 29 residues pruned to eliminate duplicates Z: 15 12.555 1.996 0.544 0.475 0.786 0.429 CB 1.422 15 residues pruned to eliminate duplicates Z: 20 15.054 1.916 0.366 0.636 0.842 0.474 CB 1.380 20 residues pruned to eliminate duplicates Z: 19 11.065 1.882 0.279 0.549 0.833 0.611 CB 1.239 19 residues pruned to eliminate duplicates Z: 22 14.598 1.899 0.281 0.613 0.905 0.619 CB 1.301 22 residues pruned to eliminate duplicates Z: 21 14.005 1.786 0.241 0.650 1.000 0.600 CB 1.229 21 residues pruned to eliminate duplicates Z: 19 17.238 1.958 0.387 0.672 0.944 0.611 CB 1.351 19 residues pruned to eliminate duplicates Z: 21 18.237 1.923 0.404 0.629 0.950 0.550 CB 1.408 21 residues pruned to eliminate duplicates Z: 17 17.702 1.958 0.548 0.648 0.938 0.562 CB 1.357 17 residues pruned to eliminate duplicates Z: 18 19.316 1.978 0.550 0.756 0.882 0.588 CB 1.378 18 residues pruned to eliminate duplicates Z: 18 19.557 1.940 0.605 0.608 1.000 0.529 CB 1.375 18 residues pruned to eliminate duplicates Z: 20 19.936 1.912 0.736 0.667 0.895 0.526 CB 1.319 19 residues pruned to eliminate duplicates Z: 17 21.510 1.939 0.603 0.840 1.000 0.562 CB 1.291 23 residues pruned to eliminate duplicates Z: 17 19.231 1.932 0.641 0.820 0.938 0.438 CB 1.226 17 residues pruned to eliminate duplicates Z: 22 14.775 1.868 0.656 0.574 0.857 0.286 CB 1.132 22 residues pruned to eliminate duplicates Z: 13 14.477 1.894 0.788 0.634 0.833 0.583 CB 1.306 13 residues pruned to eliminate duplicates Z: 18 18.133 1.895 0.714 0.720 0.941 0.471 CB 1.179 18 residues pruned to eliminate duplicates Z: 14 13.055 2.000 0.423 0.455 1.000 0.615 CA 1.333 15 residues pruned to eliminate duplicates Z: 6 6.351 1.692 0.462 0.581 1.000 0.400 N 1.063 6 residues pruned to eliminate duplicates Z: 13 10.533 1.954 0.582 0.351 0.833 0.500 CB 1.387 13 residues pruned to eliminate duplicates Z: 12 10.318 2.076 0.636 0.403 0.909 0.818 CB 1.115 12 residues pruned to eliminate duplicates Z: 15 11.615 1.985 0.682 0.363 0.929 0.643 CB 1.161 15 residues pruned to eliminate duplicates Z: 15 9.892 1.958 0.628 0.341 0.857 0.571 CB 1.151 15 residues pruned to eliminate duplicates Z: 13 12.284 2.060 0.676 0.459 0.833 0.583 CA 1.285 13 residues pruned to eliminate duplicates Z: 19 8.012 1.823 0.434 0.286 0.889 0.500 CB 1.034 15 residues pruned to eliminate duplicates Z: 19 17.284 2.134 0.102 0.857 1.000 0.833 CA 1.277 18 residues pruned to eliminate duplicates Z: 18 26.928 2.221 0.502 0.911 1.000 0.941 CA 1.388 18 residues pruned to eliminate duplicates Z: 16 13.889 2.072 0.242 0.716 0.867 0.733 CB 1.322 16 residues pruned to eliminate duplicates Z: 15 27.930 2.212 0.889 0.775 0.929 0.786 CA 1.510 16 residues pruned to eliminate duplicates Z: 20 30.182 2.064 0.662 0.909 1.000 0.842 CB 1.432 20 residues pruned to eliminate duplicates Z: 20 34.735 2.149 0.803 0.865 1.000 0.789 CA 1.507 20 residues pruned to eliminate duplicates Z: 20 30.212 2.102 0.735 0.878 0.947 0.632 CA 1.455 20 residues pruned to eliminate duplicates Z: 23 31.119 2.040 0.974 0.762 0.955 0.636 CB 1.367 23 residues pruned to eliminate duplicates Z: 20 35.574 2.155 0.779 0.856 1.000 0.632 CB 1.570 19 residues pruned to eliminate duplicates Z: 18 32.191 2.211 0.693 0.903 0.941 0.882 CA 1.580 18 residues pruned to eliminate duplicates Z: 21 33.810 2.085 1.023 0.832 0.950 0.650 CB 1.417 21 residues pruned to eliminate duplicates Z: 20 36.160 2.144 0.944 0.847 1.000 0.632 CB 1.478 20 residues pruned to eliminate duplicates Z: 20 36.864 2.076 1.168 0.860 1.000 0.579 CB 1.381 20 residues pruned to eliminate duplicates Z: 21 31.685 2.071 1.014 0.831 0.900 0.600 CB 1.418 21 residues pruned to eliminate duplicates Z: 21 36.088 2.059 1.187 0.845 0.950 0.550 CB 1.402 21 residues pruned to eliminate duplicates Z: 9 17.791 1.959 1.106 0.682 0.875 0.625 CB 1.474 8 residues pruned to eliminate duplicates Z: 20 37.792 2.104 1.115 0.912 1.000 0.579 CA 1.380 20 residues pruned to eliminate duplicates Z: 20 30.186 2.039 0.992 0.813 0.895 0.526 CB 1.451 20 residues pruned to eliminate duplicates Z: 8 5.774 1.800 0.381 0.459 0.714 0.429 CA 1.282 8 residues pruned to eliminate duplicates Z: 8 5.991 1.873 0.225 0.552 0.714 0.286 N 1.313 7 residues pruned to eliminate duplicates Z: 10 12.380 1.800 0.325 0.869 1.000 0.778 CB 1.264 11 residues pruned to eliminate duplicates Z: 10 11.719 1.698 0.310 0.906 1.000 0.667 CB 1.250 10 residues pruned to eliminate duplicates Z: 6 6.793 1.752 0.805 0.672 0.800 0.800 CB 1.025 6 residues pruned to eliminate duplicates Z: 6 3.163 1.544 0.384 0.672 0.800 0.800 CB 0.706 6 residues pruned to eliminate duplicates Z: 10 7.556 1.755 0.394 0.768 0.889 0.333 CB 0.913 10 residues pruned to eliminate duplicates Z: 10 7.099 1.800 0.227 0.369 0.889 0.111 CB 1.388 15 residues pruned to eliminate duplicates 6 1.914 1.475 -0.184 0.386 0.800 0.200 O 1.004 ? Z: 6 3.773 1.621 0.144 0.418 0.800 0.200 N 1.239 6 residues pruned to eliminate duplicates Z: 6 4.840 1.801 0.271 0.376 1.000 0.200 N 1.079 6 residues pruned to eliminate duplicates Z: 9 4.043 1.682 0.665 0.339 0.750 0.375 CB 0.811 9 residues pruned to eliminate duplicates Z: 23 10.243 1.745 0.711 0.442 0.773 0.500 CB 1.005 23 residues pruned to eliminate duplicates Z: 24 12.401 1.842 0.719 0.402 0.826 0.304 CB 1.096 24 residues pruned to eliminate duplicates Z: 18 7.778 1.773 0.667 0.310 0.706 0.353 CB 1.117 24 residues pruned to eliminate duplicates Z: 21 5.719 1.733 0.323 0.335 0.700 0.300 CB 0.955 21 residues pruned to eliminate duplicates Z: 15 7.354 1.802 0.443 0.419 0.857 0.143 CB 0.960 15 residues pruned to eliminate duplicates Z: 15 12.875 1.899 0.927 0.519 0.786 0.429 CA 1.174 15 residues pruned to eliminate duplicates Z: 15 10.741 1.885 0.664 0.512 0.786 0.571 CA 1.152 15 residues pruned to eliminate duplicates Z: 20 9.676 1.843 0.626 0.371 0.737 0.368 CB 1.154 20 residues pruned to eliminate duplicates Z: 11 5.246 1.734 0.245 0.319 0.900 0.600 CB 1.043 11 residues pruned to eliminate duplicates Z: 13 9.665 1.948 0.099 0.639 0.750 0.667 CB 1.526 13 residues pruned to eliminate duplicates Z: 17 17.401 1.981 0.702 0.664 0.812 0.750 CB 1.364 17 residues pruned to eliminate duplicates Z: 18 12.721 1.871 0.494 0.628 0.824 0.588 CB 1.188 18 residues pruned to eliminate duplicates Z: 16 15.957 1.992 0.566 0.675 0.867 0.467 CB 1.298 16 residues pruned to eliminate duplicates Z: 18 13.238 1.846 0.615 0.553 0.882 0.706 CB 1.159 18 residues pruned to eliminate duplicates Z: 18 12.468 1.879 0.556 0.545 0.824 0.588 CB 1.201 18 residues pruned to eliminate duplicates Z: 16 11.317 1.895 0.529 0.606 0.800 0.600 CB 1.140 16 residues pruned to eliminate duplicates Z: 9 10.595 2.016 0.697 0.715 0.750 0.375 CA 1.201 9 residues pruned to eliminate duplicates Z: 24 18.097 1.891 0.588 0.631 0.913 0.783 CB 1.217 30 residues pruned to eliminate duplicates Z: 9 19.311 1.979 1.041 0.853 1.000 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 8 15.821 1.823 0.830 0.721 1.000 0.571 N 1.469 17 residues pruned to eliminate duplicates Z: 8 13.479 1.819 0.602 0.694 1.000 0.857 CB 1.464 8 residues pruned to eliminate duplicates Z: 8 11.866 1.980 0.402 0.628 1.000 0.571 CA 1.432 7 residues pruned to eliminate duplicates Z: 10 8.960 1.504 0.352 0.752 1.000 0.667 CA 1.174 10 residues pruned to eliminate duplicates Z: 9 9.749 1.802 0.649 0.486 0.875 0.625 CA 1.344 9 residues pruned to eliminate duplicates Z: 9 8.261 1.786 0.472 0.442 0.875 0.625 CA 1.347 9 residues pruned to eliminate duplicates Z: 8 9.113 1.868 0.347 0.479 1.000 0.571 CA 1.397 8 residues pruned to eliminate duplicates Z: 22 21.099 2.021 0.558 0.585 0.905 0.619 CB 1.489 29 residues pruned to eliminate duplicates Z: 12 19.432 2.003 0.552 0.903 1.000 0.818 CB 1.344 12 residues pruned to eliminate duplicates Z: 10 23.633 2.135 0.645 0.887 1.000 1.000 CB 1.617 11 residues pruned to eliminate duplicates Z: 11 21.983 2.099 0.480 0.893 1.000 0.900 CB 1.607 11 residues pruned to eliminate duplicates Z: 22 21.196 1.986 0.603 0.548 0.905 0.571 CB 1.532 22 residues pruned to eliminate duplicates Z: 23 21.521 2.007 0.549 0.562 0.955 0.591 CB 1.457 22 residues pruned to eliminate duplicates Z: 9 19.718 2.235 0.419 0.873 0.875 0.750 CB 1.830 9 residues pruned to eliminate duplicates Z: 25 16.988 1.898 0.256 0.623 0.917 0.667 CB 1.414 25 residues pruned to eliminate duplicates Z: 20 16.563 2.055 0.401 0.580 0.842 0.737 CB 1.451 20 residues pruned to eliminate duplicates Z: 11 10.352 1.920 0.556 0.338 0.800 0.500 CA 1.635 10 residues pruned to eliminate duplicates Z: 6 5.918 1.790 0.601 0.399 0.800 0.400 CA 1.285 6 residues pruned to eliminate duplicates Z: 20 10.569 1.747 0.634 0.309 0.895 0.474 CB 1.174 11 residues pruned to eliminate duplicates Z: 6 4.337 1.435 0.425 0.477 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 12 11.945 1.878 0.758 0.311 1.000 0.455 CB 1.344 19 residues pruned to eliminate duplicates Z: 6 5.721 1.754 0.530 0.494 0.800 0.600 CB 1.198 Z: 6 4.382 1.776 0.240 0.466 0.800 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 7 2.542 1.667 0.436 0.331 0.667 0.333 CB 0.783 7 residues pruned to eliminate duplicates Z: 8 2.367 1.493 0.165 0.125 0.857 0.571 CB 0.960 Z: 9 4.503 1.591 0.296 0.622 0.875 0.750 CB 0.786 5 residues pruned to eliminate duplicates Z: 10 8.766 1.797 0.230 0.871 1.000 0.889 CB 0.964 10 residues pruned to eliminate duplicates Z: 10 6.976 1.635 0.359 0.873 1.000 0.889 CB 0.762 10 residues pruned to eliminate duplicates Z: 11 7.997 1.867 0.170 0.782 0.900 0.800 CB 1.003 11 residues pruned to eliminate duplicates Z: 8 7.300 1.917 0.214 0.811 1.000 0.857 CB 0.904 8 residues pruned to eliminate duplicates Z: 16 7.041 1.662 0.396 0.570 0.867 0.533 CB 0.844 15 residues pruned to eliminate duplicates Z: 7 6.110 1.956 0.151 0.815 1.000 0.500 CB 0.842 7 residues pruned to eliminate duplicates Z: 12 9.783 1.957 0.266 0.677 0.909 0.636 CB 1.112 11 residues pruned to eliminate duplicates Z: 7 4.516 1.784 0.410 0.760 0.833 0.667 CB 0.698 7 residues pruned to eliminate duplicates Z: 11 6.465 1.946 0.164 0.743 0.800 0.700 CB 0.907 11 residues pruned to eliminate duplicates 322 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 6 E: 8 F: 6 G: 16 H: 9 I: 36 J: 21 K: 22 L: 14 M: 17 N: 21 O: 10 P: 29 Q: 9 R: 22 S: 13 T: 6 U: 8 V: 13 W: 15 CC for partial structure against native data = 24.08 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.414, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.476, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.541, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.541, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.542, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.542, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.543, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3115 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 631 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.416 1.951 0.435 0.884 1.000 0.800 CB 1.340 B: 11 21.061 1.953 0.726 0.872 1.000 0.400 CB 1.440 C: 11 13.334 1.909 0.703 0.744 0.900 0.600 N 1.159 D: 19 21.525 2.139 0.298 0.904 1.000 0.944 CA 1.301 E: 15 17.156 2.040 0.434 0.868 1.000 0.786 CA 1.146 F: 20 17.621 1.741 0.343 0.864 1.000 0.895 CA 1.268 G: 8 7.338 1.810 0.124 0.775 0.857 0.429 CB 1.247 H: 12 5.449 1.920 0.329 0.440 0.818 0.727 CB 0.837 I: 10 16.329 2.008 0.651 0.883 1.000 1.000 CB 1.187 10 residues pruned to eliminate duplicates J: 20 26.698 2.024 0.799 0.895 0.895 0.632 CA 1.347 19 residues pruned to eliminate duplicates K: 18 29.514 1.961 0.799 0.847 1.000 0.706 N 1.507 19 residues pruned to eliminate duplicates L: 18 28.539 2.220 0.674 0.861 0.882 0.529 CB 1.551 19 residues pruned to eliminate duplicates M: 11 9.758 2.032 0.427 0.540 0.800 0.600 CB 1.279 12 residues pruned to eliminate duplicates N: 10 18.899 2.041 0.562 0.881 1.000 0.889 CB 1.431 10 residues pruned to eliminate duplicates O: 11 16.258 1.926 0.464 0.883 1.000 0.900 CB 1.318 11 residues pruned to eliminate duplicates P: 12 4.202 1.508 0.877 0.162 0.727 0.455 CB 0.929 Q: 18 35.194 2.178 0.795 0.915 1.000 0.588 CB 1.543 19 residues pruned to eliminate duplicates R: 7 8.395 1.955 -0.008 0.733 1.000 0.500 N 1.433 7 residues pruned to eliminate duplicates S: 11 14.991 1.848 0.671 0.790 1.000 0.600 N 1.190 11 residues pruned to eliminate duplicates T: 11 7.756 1.931 0.092 0.489 1.000 0.500 CB 1.176 U: 10 16.560 1.953 0.778 0.850 1.000 0.778 CB 1.178 11 residues pruned to eliminate duplicates V: 18 33.064 2.122 0.885 0.920 0.941 0.529 CA 1.500 16 residues pruned to eliminate duplicates W: 10 20.986 2.072 0.502 0.918 1.000 1.000 N 1.585 10 residues pruned to eliminate duplicates X: 15 14.714 1.814 0.673 0.894 1.000 0.714 CB 0.929 Y: 16 9.870 1.846 0.716 0.278 0.800 0.467 CB 1.293 Z: 9 15.812 1.967 0.543 0.876 1.000 0.750 CB 1.338 9 residues pruned to eliminate duplicates Z: 10 13.394 1.935 0.827 0.858 0.889 0.444 CB 1.046 10 residues pruned to eliminate duplicates Z: 9 16.401 1.871 0.581 0.897 1.000 0.750 CB 1.403 Z: 18 31.224 2.166 0.624 0.918 1.000 0.765 CA 1.519 18 residues pruned to eliminate duplicates Z: 12 8.439 1.926 0.324 0.479 0.909 0.727 CB 1.121 11 residues pruned to eliminate duplicates Z: 21 11.027 1.930 0.293 0.420 0.900 0.500 CB 1.192 11 residues pruned to eliminate duplicates Z: 18 30.308 1.989 0.825 0.873 1.000 0.706 CA 1.475 18 residues pruned to eliminate duplicates Z: 16 30.586 2.189 1.021 0.912 0.867 0.600 CB 1.459 17 residues pruned to eliminate duplicates Z: 19 19.825 1.768 0.572 0.854 1.000 0.833 CB 1.242 19 residues pruned to eliminate duplicates Z: 11 8.873 1.684 0.223 0.729 0.900 0.500 CB 1.233 Z: 15 17.436 1.837 0.986 0.887 1.000 0.857 CB 0.921 15 residues pruned to eliminate duplicates Z: 17 23.188 1.980 0.772 0.846 1.000 0.875 CB 1.228 15 residues pruned to eliminate duplicates Z: 19 28.592 1.933 0.787 0.856 1.000 0.722 CB 1.439 19 residues pruned to eliminate duplicates Z: 18 32.257 2.200 0.867 0.881 0.882 0.529 CA 1.563 18 residues pruned to eliminate duplicates Z: 11 22.454 2.016 0.701 0.838 1.000 0.800 CB 1.547 11 residues pruned to eliminate duplicates Z: 11 3.999 1.697 0.128 0.361 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 10 7.451 1.825 -0.043 0.768 1.000 0.667 CB 1.122 7 residues pruned to eliminate duplicates Z: 17 30.791 2.185 0.759 0.902 1.000 0.562 CA 1.429 17 residues pruned to eliminate duplicates Z: 10 19.597 2.033 0.792 0.742 1.000 0.778 N 1.444 11 residues pruned to eliminate duplicates Z: 9 10.380 2.007 0.388 0.512 1.000 0.625 CB 1.302 Z: 17 31.310 2.054 0.794 0.905 1.000 0.812 CB 1.513 17 residues pruned to eliminate duplicates Z: 10 8.266 1.918 0.518 0.351 0.778 0.444 N 1.430 10 residues pruned to eliminate duplicates Z: 11 19.354 1.918 0.707 0.887 1.000 0.700 CB 1.348 10 residues pruned to eliminate duplicates Z: 22 10.125 1.897 0.263 0.412 0.905 0.524 CB 1.117 22 residues pruned to eliminate duplicates Z: 10 7.154 1.940 0.193 0.499 0.778 0.556 CB 1.326 10 residues pruned to eliminate duplicates Z: 6 6.816 1.498 0.786 0.501 1.000 0.400 CB 1.138 5 residues pruned to eliminate duplicates Z: 8 7.629 1.629 0.381 0.668 0.857 0.286 CA 1.280 8 residues pruned to eliminate duplicates Z: 13 22.597 2.179 0.915 0.847 0.917 0.500 CA 1.266 13 residues pruned to eliminate duplicates Z: 16 17.083 2.047 0.214 0.884 1.000 0.867 CA 1.283 16 residues pruned to eliminate duplicates Z: 12 11.278 1.687 0.486 0.797 0.818 0.545 CB 1.279 12 residues pruned to eliminate duplicates Z: 11 19.225 1.977 0.494 0.839 1.000 0.600 CB 1.537 11 residues pruned to eliminate duplicates Z: 7 2.834 1.676 0.468 0.393 0.833 0.500 CB 0.632 Z: 15 19.285 1.939 0.897 0.921 0.929 0.714 CB 1.062 15 residues pruned to eliminate duplicates Z: 7 13.207 2.055 0.199 0.867 1.000 0.667 N 1.601 7 residues pruned to eliminate duplicates Z: 6 3.743 1.659 0.384 0.533 0.600 0.600 N 1.176 Z: 13 22.545 1.897 1.072 0.849 1.000 0.750 CA 1.227 15 residues pruned to eliminate duplicates Z: 6 11.166 1.937 0.853 0.837 0.800 0.400 CB 1.300 6 residues pruned to eliminate duplicates Z: 10 6.285 1.645 0.612 0.466 0.667 0.444 CB 1.227 Z: 12 9.798 1.707 0.525 0.753 0.909 0.545 CB 0.996 11 residues pruned to eliminate duplicates Z: 10 12.668 1.780 0.659 0.808 0.889 0.778 CA 1.230 10 residues pruned to eliminate duplicates Z: 17 22.076 2.046 0.508 0.866 1.000 0.812 CA 1.309 17 residues pruned to eliminate duplicates Z: 12 12.142 1.636 0.408 0.857 0.909 0.727 CB 1.288 9 residues pruned to eliminate duplicates Z: 20 18.465 2.051 0.333 0.838 0.895 0.789 CA 1.295 20 residues pruned to eliminate duplicates Z: 19 22.460 2.090 0.558 0.788 0.889 0.778 CB 1.419 19 residues pruned to eliminate duplicates Z: 14 3.978 1.522 0.526 0.190 0.769 0.231 CB 0.896 Z: 12 5.009 1.608 0.216 0.287 0.818 0.545 CB 1.200 Z: 15 5.405 1.570 0.483 0.218 0.786 0.357 CB 1.099 12 residues pruned to eliminate duplicates Z: 10 7.913 1.797 -0.083 0.772 0.889 0.778 CB 1.417 Z: 11 5.571 1.813 0.352 0.378 0.900 0.500 CB 0.909 11 residues pruned to eliminate duplicates Z: 12 8.982 1.617 0.202 0.855 1.000 0.727 CB 1.028 11 residues pruned to eliminate duplicates Z: 9 21.458 2.015 0.810 0.840 1.000 0.875 CA 1.553 10 residues pruned to eliminate duplicates Z: 8 6.904 1.891 0.144 0.529 0.857 0.571 CB 1.367 Z: 6 3.201 1.515 0.341 0.459 1.000 0.400 CB 0.735 Z: 15 9.656 2.015 0.167 0.443 0.857 0.500 CB 1.358 15 residues pruned to eliminate duplicates Z: 9 2.461 1.671 0.083 0.399 0.625 0.500 CB 0.855 Z: 7 4.912 1.720 0.236 0.522 1.000 0.500 CB 0.923 Z: 6 4.450 1.372 1.009 0.671 0.800 0.400 CB 0.771 Z: 10 5.669 1.421 0.839 0.289 0.778 0.222 N 1.178 6 residues pruned to eliminate duplicates Z: 9 13.065 1.832 0.629 0.768 1.000 0.625 CB 1.221 10 residues pruned to eliminate duplicates Z: 15 7.686 1.684 0.593 0.304 0.786 0.429 CB 1.212 12 residues pruned to eliminate duplicates Z: 7 2.664 1.578 0.051 0.523 0.833 0.500 CB 0.770 5 residues pruned to eliminate duplicates Z: 9 8.977 1.797 0.654 0.360 0.875 0.750 N 1.419 Z: 16 14.712 1.967 0.330 0.831 0.933 0.800 CB 1.168 16 residues pruned to eliminate duplicates Z: 9 5.193 1.812 0.140 0.803 0.875 0.750 CB 0.780 Z: 13 15.057 1.710 1.076 0.816 0.917 0.750 CB 1.015 13 residues pruned to eliminate duplicates Z: 15 15.685 1.959 0.331 0.822 0.929 0.714 CA 1.310 15 residues pruned to eliminate duplicates Z: 17 10.847 1.793 0.644 0.846 0.812 0.688 CB 0.841 17 residues pruned to eliminate duplicates Z: 16 19.574 2.024 0.772 0.820 1.000 0.800 CB 1.068 16 residues pruned to eliminate duplicates Z: 11 2.903 1.549 0.362 0.259 0.700 0.400 N 0.819 Z: 19 26.180 1.917 0.568 0.892 1.000 0.778 N 1.475 20 residues pruned to eliminate duplicates Z: 11 11.817 1.747 0.419 0.886 0.900 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 20 12.900 1.870 0.659 0.292 0.895 0.474 CB 1.345 15 residues pruned to eliminate duplicates Z: 7 6.103 1.826 -0.210 0.904 1.000 1.000 CA 1.230 7 residues pruned to eliminate duplicates Z: 16 18.162 2.065 0.367 0.854 1.000 0.800 CA 1.227 16 residues pruned to eliminate duplicates Z: 13 12.554 1.986 0.298 0.730 1.000 0.583 CB 1.143 13 residues pruned to eliminate duplicates Z: 8 5.197 1.819 -0.002 0.520 0.857 0.429 CA 1.238 Z: 11 17.570 1.985 0.336 0.911 1.000 1.000 CB 1.485 11 residues pruned to eliminate duplicates Z: 14 17.866 1.852 1.043 0.909 0.923 0.692 CB 1.007 13 residues pruned to eliminate duplicates Z: 11 13.409 1.861 0.348 0.853 1.000 0.900 CB 1.250 11 residues pruned to eliminate duplicates Z: 22 10.483 1.904 0.436 0.389 0.762 0.524 CB 1.235 23 residues pruned to eliminate duplicates Z: 7 4.752 1.769 0.607 0.354 0.667 0.333 N 1.199 7 residues pruned to eliminate duplicates Z: 7 4.356 1.628 0.069 0.440 0.833 0.333 CB 1.304 Z: 10 12.968 1.803 0.345 0.859 1.000 0.667 CB 1.311 10 residues pruned to eliminate duplicates Z: 13 5.215 1.654 0.100 0.448 0.750 0.500 CB 1.164 Z: 14 6.655 1.404 0.422 0.499 1.000 0.308 CB 0.925 Z: 6 5.643 1.825 0.111 0.693 0.800 0.600 CA 1.305 6 residues pruned to eliminate duplicates Z: 9 16.124 2.127 0.484 0.851 1.000 0.750 CA 1.337 9 residues pruned to eliminate duplicates Z: 13 7.840 1.859 0.525 0.360 0.833 0.583 CB 1.114 13 residues pruned to eliminate duplicates Z: 6 2.257 1.547 0.005 0.132 0.800 0.600 N 1.284 Z: 12 3.981 1.748 0.191 0.307 0.636 0.545 CB 1.123 Z: 11 8.285 1.750 0.549 0.480 0.900 0.700 CB 1.096 11 residues pruned to eliminate duplicates Z: 9 15.444 1.957 0.455 0.833 0.875 0.750 N 1.645 9 residues pruned to eliminate duplicates Z: 19 22.904 2.136 0.313 0.884 0.944 0.944 CA 1.472 19 residues pruned to eliminate duplicates Z: 17 23.689 1.991 0.754 0.857 1.000 0.750 CB 1.251 17 residues pruned to eliminate duplicates Z: 20 24.659 1.856 0.611 0.867 1.000 0.632 CA 1.384 19 residues pruned to eliminate duplicates Z: 17 36.470 2.174 0.959 0.910 1.000 0.500 CA 1.518 17 residues pruned to eliminate duplicates Z: 18 28.450 2.182 0.394 0.928 1.000 0.941 CA 1.588 18 residues pruned to eliminate duplicates Z: 10 12.305 1.807 0.549 0.853 0.889 0.778 CB 1.218 10 residues pruned to eliminate duplicates Z: 10 9.102 1.663 0.258 0.685 0.889 0.778 CA 1.377 10 residues pruned to eliminate duplicates Z: 9 7.080 1.763 0.250 0.609 0.750 0.625 CA 1.367 8 residues pruned to eliminate duplicates Z: 19 8.568 1.929 0.315 0.401 0.833 0.556 CB 1.060 19 residues pruned to eliminate duplicates Z: 7 5.633 1.743 0.140 0.579 1.000 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 18 6.362 1.549 0.224 0.501 0.882 0.353 CB 0.921 18 residues pruned to eliminate duplicates 6 1.826 1.361 0.292 0.296 0.800 0.400 CB 0.730 ? Z: 8 7.285 1.819 0.135 0.515 1.000 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 7 5.016 1.767 0.043 0.586 0.833 0.500 CB 1.227 6 residues pruned to eliminate duplicates Z: 18 29.082 2.072 0.874 0.873 1.000 0.647 CB 1.322 18 residues pruned to eliminate duplicates Z: 10 3.312 1.840 0.312 0.242 0.667 0.444 CB 0.924 Z: 8 5.238 1.683 0.377 0.525 0.857 0.571 CB 0.973 Z: 6 3.627 1.725 -0.205 0.658 1.000 0.800 CB 1.021 Z: 15 9.598 2.013 0.244 0.449 0.929 0.571 CB 1.163 15 residues pruned to eliminate duplicates Z: 8 4.699 1.675 0.440 0.390 0.571 0.286 C 1.448 8 residues pruned to eliminate duplicates Z: 6 2.714 1.388 0.149 0.416 0.800 0.400 CB 1.038 Z: 7 3.969 1.434 0.503 0.230 1.000 0.667 CB 1.030 Z: 9 16.448 2.008 0.591 0.846 1.000 0.750 N 1.352 9 residues pruned to eliminate duplicates Z: 11 15.154 1.808 0.313 0.919 1.000 0.600 CB 1.423 10 residues pruned to eliminate duplicates Z: 6 3.455 1.845 -0.383 0.677 1.000 0.800 CB 1.153 Z: 8 5.229 1.644 0.404 0.539 1.000 0.714 CB 0.824 7 residues pruned to eliminate duplicates Z: 6 2.127 1.276 0.211 0.388 1.000 0.600 CB 0.693 Z: 12 4.894 1.836 0.405 0.313 0.727 0.636 CB 0.967 12 residues pruned to eliminate duplicates Z: 9 11.378 1.902 0.285 0.883 1.000 0.500 CB 1.189 9 residues pruned to eliminate duplicates 7 1.882 1.430 0.309 0.163 0.833 0.500 CB 0.742 ? Z: 7 6.069 1.676 0.366 0.669 0.833 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 17 23.891 2.002 0.801 0.870 0.938 0.688 CB 1.290 17 residues pruned to eliminate duplicates Z: 18 7.910 1.820 0.239 0.366 0.824 0.529 CB 1.194 18 residues pruned to eliminate duplicates Z: 19 28.289 1.910 0.874 0.891 1.000 0.667 CB 1.339 18 residues pruned to eliminate duplicates Z: 13 7.569 1.836 0.274 0.340 0.833 0.333 CB 1.336 21 residues pruned to eliminate duplicates Z: 19 29.009 2.105 0.930 0.872 0.889 0.500 CB 1.380 19 residues pruned to eliminate duplicates Z: 11 13.254 1.846 0.654 0.622 0.900 0.600 CA 1.360 11 residues pruned to eliminate duplicates Z: 7 4.262 1.796 0.113 0.456 1.000 0.833 CB 0.911 6 residues pruned to eliminate duplicates Z: 7 3.047 1.388 0.191 0.384 0.833 0.333 N 1.021 6 1.926 1.303 0.191 0.298 0.800 0.600 CB 0.870 ? Z: 17 14.203 1.785 0.826 0.886 0.875 0.688 CB 0.898 17 residues pruned to eliminate duplicates Z: 16 20.318 1.964 0.642 0.815 1.000 0.733 CA 1.237 16 residues pruned to eliminate duplicates Z: 9 9.429 1.920 0.361 0.708 0.875 0.625 CA 1.207 9 residues pruned to eliminate duplicates Z: 18 27.726 1.995 0.941 0.823 0.941 0.647 CB 1.395 19 residues pruned to eliminate duplicates Z: 10 7.837 1.620 0.549 0.743 0.778 0.556 CB 1.077 10 residues pruned to eliminate duplicates Z: 6 4.064 1.157 0.678 0.588 1.000 0.600 N 0.860 Z: 7 2.949 1.655 0.142 0.541 0.667 0.667 N 0.918 11 residues pruned to eliminate duplicates Z: 10 7.998 1.817 0.550 0.674 0.889 0.556 CB 0.907 10 residues pruned to eliminate duplicates Z: 17 21.449 1.857 0.868 0.873 0.938 0.562 CB 1.201 17 residues pruned to eliminate duplicates Z: 10 10.481 1.757 0.355 0.757 0.889 0.889 CA 1.313 11 residues pruned to eliminate duplicates Z: 11 9.204 1.844 0.467 0.419 0.900 0.400 CB 1.301 11 residues pruned to eliminate duplicates Z: 6 4.118 1.583 0.644 0.680 1.000 0.800 CB 0.599 Z: 8 12.126 1.857 0.669 0.809 0.857 0.714 CB 1.319 8 residues pruned to eliminate duplicates Z: 12 19.235 1.922 0.484 0.915 1.000 1.000 CB 1.437 12 residues pruned to eliminate duplicates Z: 8 5.862 1.698 0.652 0.531 0.857 0.714 CA 0.894 Z: 6 4.272 1.448 0.547 0.659 0.800 0.600 O 0.920 5 residues pruned to eliminate duplicates Z: 10 5.517 1.660 0.602 0.731 0.778 0.667 CB 0.722 6 residues pruned to eliminate duplicates Z: 11 14.654 1.911 0.880 0.767 1.000 0.600 N 1.019 11 residues pruned to eliminate duplicates 7 1.904 1.771 -0.363 0.619 0.833 0.667 CB 0.739 ? Z: 10 4.336 1.454 0.287 0.417 0.778 0.556 O 1.083 Z: 11 15.381 2.077 0.428 0.805 1.000 0.700 CA 1.257 11 residues pruned to eliminate duplicates Z: 8 4.214 1.570 0.759 0.345 0.714 0.714 CB 0.955 Z: 6 7.318 1.595 1.118 0.682 1.000 0.600 CB 0.820 11 residues pruned to eliminate duplicates Z: 10 3.971 1.639 0.569 0.351 0.556 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 6 4.989 1.460 0.171 0.752 1.000 0.400 CB 1.041 Z: 6 5.844 1.778 0.543 0.603 0.800 0.400 N 1.080 6 residues pruned to eliminate duplicates Z: 14 6.379 1.661 0.312 0.401 0.846 0.538 CA 1.064 14 residues pruned to eliminate duplicates Z: 7 4.523 1.331 0.459 0.600 0.833 0.667 CA 1.037 Z: 15 4.521 1.478 0.625 0.264 0.643 0.214 CB 1.025 Z: 10 8.519 1.911 0.155 0.545 0.889 0.667 CB 1.385 10 residues pruned to eliminate duplicates Z: 10 10.829 1.723 0.188 0.908 1.000 1.000 CA 1.253 10 residues pruned to eliminate duplicates Z: 8 6.627 1.811 0.419 0.871 1.000 1.000 CB 0.711 10 residues pruned to eliminate duplicates Z: 10 4.698 1.622 0.369 0.513 0.778 0.667 CA 0.894 Z: 8 4.975 1.614 0.570 0.360 0.714 0.286 CB 1.208 8 residues pruned to eliminate duplicates Z: 9 7.126 1.484 0.272 0.792 1.000 0.625 CB 1.033 8 residues pruned to eliminate duplicates Z: 9 5.835 1.679 0.354 0.403 0.875 0.500 CA 1.148 8 residues pruned to eliminate duplicates Z: 8 3.541 1.571 0.369 0.344 0.571 0.571 N 1.290 Z: 19 8.966 1.820 0.280 0.363 0.833 0.500 CB 1.261 15 residues pruned to eliminate duplicates Z: 14 7.200 1.748 0.550 0.299 0.692 0.462 CB 1.332 14 residues pruned to eliminate duplicates Z: 6 3.133 1.245 0.348 0.826 1.000 0.800 CB 0.629 Z: 8 2.245 1.532 -0.028 0.623 0.857 0.714 CB 0.592 5 residues pruned to eliminate duplicates Z: 7 2.828 1.834 0.751 0.806 1.000 0.833 CB 0.275 10 residues pruned to eliminate duplicates Z: 6 2.095 1.168 0.563 0.299 0.800 0.400 O 0.802 Z: 15 19.974 1.865 0.864 0.920 1.000 0.786 CA 1.082 27 residues pruned to eliminate duplicates 6 1.812 1.267 0.246 0.361 0.800 0.600 CB 0.745 ? Z: 8 7.718 1.700 0.466 0.697 1.000 0.857 CB 0.978 9 residues pruned to eliminate duplicates Z: 9 3.085 1.484 0.043 0.379 0.875 0.500 CB 0.917 9 residues pruned to eliminate duplicates Z: 7 4.356 1.476 0.348 0.506 1.000 0.667 CB 0.888 Z: 11 5.180 1.678 0.145 0.450 1.000 0.500 CB 0.897 8 residues pruned to eliminate duplicates Z: 6 3.037 1.505 0.426 0.676 0.800 0.600 CB 0.673 6 residues pruned to eliminate duplicates Z: 9 5.524 1.779 0.273 0.434 0.875 0.500 CB 1.055 9 residues pruned to eliminate duplicates Z: 12 9.162 1.704 0.726 0.393 0.909 0.818 CB 1.157 12 residues pruned to eliminate duplicates Z: 11 7.840 1.586 0.592 0.516 0.900 0.600 CB 1.074 9 residues pruned to eliminate duplicates Z: 6 5.688 1.585 0.875 0.824 0.800 0.800 CB 0.808 Z: 9 3.988 1.532 0.318 0.232 0.875 0.375 CB 1.090 9 residues pruned to eliminate duplicates 6 1.687 1.212 0.359 0.445 0.800 0.800 O 0.606 ? Z: 8 7.548 1.789 0.937 0.770 0.714 0.429 CB 0.908 8 residues pruned to eliminate duplicates Z: 14 6.736 1.781 0.676 0.285 0.692 0.462 CB 1.151 14 residues pruned to eliminate duplicates Z: 7 3.191 1.107 0.743 0.595 0.833 0.667 CB 0.740 Z: 8 2.905 1.467 0.637 0.450 0.571 0.429 C 0.843 Z: 7 2.386 1.363 0.471 0.242 0.833 0.333 N 0.785 Z: 7 3.139 1.325 0.401 0.590 1.000 0.833 CB 0.634 Z: 14 8.783 1.424 0.426 0.745 0.923 0.615 CB 1.044 14 residues pruned to eliminate duplicates Z: 6 10.216 1.588 1.596 0.734 0.800 0.200 CB 1.122 Z: 7 2.826 1.562 0.203 0.494 1.000 0.667 CB 0.618 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 7 1.017 1.312 0.152 0.363 0.833 0.667 CB 0.382 ? Z: 7 3.264 1.446 0.270 0.331 0.667 0.167 CA 1.310 6 residues pruned to eliminate duplicates Z: 8 7.139 1.607 1.011 0.571 1.000 0.714 CB 0.779 Z: 13 11.316 1.958 0.426 0.929 1.000 1.000 CB 0.819 13 residues pruned to eliminate duplicates Z: 14 18.136 1.963 0.677 0.782 1.000 0.692 CB 1.192 14 residues pruned to eliminate duplicates Z: 13 14.705 1.951 0.616 0.843 1.000 0.750 CA 1.003 13 residues pruned to eliminate duplicates Z: 13 18.971 2.001 0.765 0.816 1.000 0.917 CB 1.179 13 residues pruned to eliminate duplicates Z: 13 14.945 1.944 0.685 0.786 1.000 0.500 CB 1.024 13 residues pruned to eliminate duplicates Z: 14 21.279 1.954 1.099 0.810 1.000 0.846 CB 1.098 14 residues pruned to eliminate duplicates Z: 15 20.952 1.904 1.184 0.905 0.929 0.786 CB 1.033 15 residues pruned to eliminate duplicates Z: 16 19.807 1.850 1.130 0.881 0.933 0.733 CB 1.007 16 residues pruned to eliminate duplicates Z: 14 23.095 1.947 1.159 0.905 1.000 0.615 CB 1.084 14 residues pruned to eliminate duplicates Z: 16 17.849 1.849 1.065 0.923 1.000 0.400 CB 0.848 15 residues pruned to eliminate duplicates Z: 15 17.607 1.844 0.970 0.905 1.000 0.571 CB 0.922 15 residues pruned to eliminate duplicates Z: 12 15.042 1.918 1.175 0.900 0.818 0.727 CB 0.949 13 residues pruned to eliminate duplicates Z: 17 17.194 1.845 0.965 0.870 0.938 0.562 CB 0.923 15 residues pruned to eliminate duplicates Z: 14 18.775 1.844 1.348 0.864 0.923 0.308 CB 0.955 14 residues pruned to eliminate duplicates Z: 14 8.087 1.835 0.413 0.443 0.846 0.462 N 1.085 10 residues pruned to eliminate duplicates Z: 10 9.364 1.727 0.753 0.754 0.889 0.778 CB 0.925 10 residues pruned to eliminate duplicates Z: 11 12.959 1.927 0.938 0.635 0.800 0.600 CB 1.209 11 residues pruned to eliminate duplicates Z: 10 15.677 2.055 0.677 0.747 1.000 0.667 N 1.216 13 residues pruned to eliminate duplicates Z: 10 15.110 1.771 0.663 0.812 1.000 0.778 CA 1.303 10 residues pruned to eliminate duplicates Z: 10 14.282 2.043 0.794 0.632 0.778 0.444 CB 1.475 10 residues pruned to eliminate duplicates Z: 6 9.516 1.768 1.381 0.479 0.800 0.400 CA 1.291 6 residues pruned to eliminate duplicates Z: 8 4.115 1.786 0.317 0.355 0.714 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 13 7.363 1.755 0.269 0.327 0.917 0.333 CB 1.259 19 residues pruned to eliminate duplicates 6 1.998 1.673 0.223 0.300 0.800 0.000 CB 0.682 ? Z: 8 8.691 1.803 0.634 0.456 0.857 0.286 CA 1.361 8 residues pruned to eliminate duplicates Z: 12 7.549 1.835 0.476 0.241 0.818 0.364 N 1.386 12 residues pruned to eliminate duplicates Z: 8 3.645 1.419 0.484 0.518 0.857 0.714 N 0.750 Z: 10 7.388 1.570 0.776 0.580 1.000 0.444 N 0.817 19 residues pruned to eliminate duplicates Z: 8 8.316 1.568 0.830 0.672 1.000 0.571 CA 0.934 7 residues pruned to eliminate duplicates Z: 7 5.028 1.483 0.565 0.543 1.000 0.500 CB 0.847 6 residues pruned to eliminate duplicates Z: 10 9.476 1.650 0.663 0.611 0.889 0.556 CB 1.166 11 residues pruned to eliminate duplicates Z: 14 18.770 2.019 0.474 0.815 1.000 0.846 CA 1.330 13 residues pruned to eliminate duplicates Z: 17 30.007 2.050 0.779 0.858 1.000 1.000 CA 1.514 17 residues pruned to eliminate duplicates Z: 8 11.412 2.040 0.504 0.748 0.857 0.857 CB 1.314 8 residues pruned to eliminate duplicates Z: 9 13.150 2.058 0.538 0.659 0.875 0.750 CB 1.448 9 residues pruned to eliminate duplicates Z: 16 25.631 1.997 0.692 0.888 1.000 0.733 CA 1.412 16 residues pruned to eliminate duplicates Z: 11 7.887 1.834 0.441 0.663 0.800 0.200 N 1.015 11 residues pruned to eliminate duplicates Z: 27 18.249 1.843 0.499 0.605 0.885 0.615 CB 1.325 38 residues pruned to eliminate duplicates Z: 28 26.830 1.895 0.734 0.601 1.000 0.741 CB 1.427 28 residues pruned to eliminate duplicates Z: 18 29.554 2.035 0.732 0.883 1.000 0.824 CA 1.471 18 residues pruned to eliminate duplicates Z: 19 29.565 2.013 0.831 0.850 0.944 0.722 CB 1.483 19 residues pruned to eliminate duplicates Z: 25 21.377 1.904 0.740 0.628 0.875 0.542 CB 1.334 25 residues pruned to eliminate duplicates Z: 18 25.410 1.973 0.880 0.762 0.941 0.588 CB 1.398 18 residues pruned to eliminate duplicates Z: 29 17.641 1.893 0.800 0.506 0.750 0.393 CB 1.296 29 residues pruned to eliminate duplicates Z: 28 22.496 1.855 0.736 0.617 1.000 0.630 CB 1.204 36 residues pruned to eliminate duplicates Z: 18 30.710 2.008 0.929 0.852 0.941 0.647 CA 1.511 18 residues pruned to eliminate duplicates Z: 18 32.203 2.022 0.837 0.879 1.000 0.765 CA 1.524 18 residues pruned to eliminate duplicates Z: 33 21.658 1.761 0.633 0.566 0.906 0.594 N 1.378 33 residues pruned to eliminate duplicates Z: 31 20.111 1.795 0.758 0.584 0.833 0.467 CB 1.288 31 residues pruned to eliminate duplicates Z: 8 3.741 1.820 0.060 0.309 0.857 0.571 CB 1.057 8 residues pruned to eliminate duplicates Z: 13 10.369 1.957 0.474 0.423 0.833 0.500 CB 1.350 9 residues pruned to eliminate duplicates Z: 6 3.792 1.818 0.615 0.211 0.800 0.200 CA 1.015 6 residues pruned to eliminate duplicates Z: 11 9.566 1.820 0.339 0.712 0.900 0.600 CB 1.138 11 residues pruned to eliminate duplicates Z: 15 8.386 1.809 0.460 0.469 0.786 0.429 CB 1.114 15 residues pruned to eliminate duplicates Z: 19 11.279 1.875 0.341 0.537 0.778 0.500 CB 1.311 26 residues pruned to eliminate duplicates Z: 9 11.545 1.811 0.696 0.854 0.875 0.750 CB 1.122 9 residues pruned to eliminate duplicates Z: 16 10.976 1.977 0.381 0.451 0.733 0.600 CB 1.489 16 residues pruned to eliminate duplicates Z: 13 10.275 1.785 0.509 0.586 0.917 0.500 CB 1.105 13 residues pruned to eliminate duplicates Z: 14 9.810 1.744 0.393 0.564 0.923 0.462 CB 1.140 14 residues pruned to eliminate duplicates Z: 19 14.256 1.939 0.407 0.545 0.889 0.667 CB 1.325 19 residues pruned to eliminate duplicates Z: 10 12.480 1.846 0.403 0.825 0.889 0.667 CB 1.364 10 residues pruned to eliminate duplicates Z: 17 10.164 1.791 0.277 0.595 0.812 0.688 CB 1.249 17 residues pruned to eliminate duplicates Z: 20 11.804 1.738 0.509 0.530 0.842 0.526 CB 1.191 20 residues pruned to eliminate duplicates Z: 8 6.239 1.742 0.440 0.431 0.857 0.714 CB 1.178 8 residues pruned to eliminate duplicates Z: 6 4.981 1.509 0.938 0.172 1.000 0.000 CB 1.133 7 residues pruned to eliminate duplicates Z: 7 4.266 1.393 0.374 0.502 1.000 0.833 CA 0.908 7 residues pruned to eliminate duplicates Z: 14 10.232 2.001 0.347 0.477 0.923 0.615 CB 1.168 14 residues pruned to eliminate duplicates Z: 17 10.929 1.867 0.400 0.405 1.000 0.500 CB 1.155 24 residues pruned to eliminate duplicates Z: 7 3.679 1.474 0.141 0.488 1.000 0.333 N 0.904 7 residues pruned to eliminate duplicates Z: 17 11.258 1.927 0.200 0.473 0.938 0.562 CB 1.335 17 residues pruned to eliminate duplicates Z: 20 8.700 1.936 0.205 0.373 0.789 0.474 CB 1.241 15 residues pruned to eliminate duplicates Z: 11 13.126 1.735 0.838 0.738 0.900 0.300 CB 1.168 11 residues pruned to eliminate duplicates Z: 11 7.710 1.752 0.374 0.587 0.800 0.400 CB 1.165 11 residues pruned to eliminate duplicates Z: 8 10.536 1.870 0.507 0.614 1.000 0.286 CB 1.269 7 residues pruned to eliminate duplicates Z: 9 16.140 1.880 0.953 0.804 1.000 0.125 CB 1.192 13 residues pruned to eliminate duplicates Z: 9 10.981 1.799 0.852 0.604 0.750 0.375 CB 1.408 9 residues pruned to eliminate duplicates Z: 15 10.013 1.816 0.479 0.487 0.857 0.357 CB 1.178 15 residues pruned to eliminate duplicates Z: 6 3.472 1.363 0.360 0.306 1.000 0.400 CA 1.039 Z: 16 16.539 2.032 0.364 0.793 1.000 0.667 CA 1.191 16 residues pruned to eliminate duplicates Z: 17 17.620 2.039 0.412 0.793 0.938 0.750 CA 1.263 17 residues pruned to eliminate duplicates Z: 18 16.796 1.947 0.515 0.689 0.941 0.647 CA 1.234 15 residues pruned to eliminate duplicates Z: 15 17.260 2.040 0.449 0.876 0.929 0.786 CB 1.221 15 residues pruned to eliminate duplicates Z: 19 16.724 1.929 0.658 0.698 0.944 0.556 CB 1.089 19 residues pruned to eliminate duplicates Z: 18 17.509 1.943 0.626 0.748 0.941 0.647 CB 1.145 18 residues pruned to eliminate duplicates Z: 18 16.927 1.971 0.636 0.703 0.941 0.471 CB 1.124 20 residues pruned to eliminate duplicates Z: 17 20.945 1.951 0.638 0.836 1.000 0.625 CA 1.226 17 residues pruned to eliminate duplicates Z: 17 20.614 1.996 0.750 0.759 0.938 0.688 CB 1.250 18 residues pruned to eliminate duplicates Z: 17 20.853 1.981 0.578 0.844 1.000 0.750 CB 1.241 17 residues pruned to eliminate duplicates Z: 17 18.003 1.966 0.763 0.725 0.875 0.625 CA 1.212 17 residues pruned to eliminate duplicates Z: 18 19.046 1.941 0.880 0.754 0.882 0.529 CB 1.143 18 residues pruned to eliminate duplicates Z: 17 19.352 1.951 0.671 0.844 0.938 0.625 CB 1.177 17 residues pruned to eliminate duplicates Z: 17 20.110 1.953 0.669 0.864 1.000 0.625 CB 1.131 17 residues pruned to eliminate duplicates Z: 17 18.545 2.028 0.552 0.788 0.938 0.625 CB 1.220 17 residues pruned to eliminate duplicates Z: 20 21.935 2.067 0.335 0.904 1.000 0.947 CA 1.299 20 residues pruned to eliminate duplicates Z: 21 28.520 2.095 0.572 0.839 1.000 0.700 CA 1.446 21 residues pruned to eliminate duplicates Z: 20 22.265 2.081 0.678 0.725 0.895 0.737 CB 1.335 20 residues pruned to eliminate duplicates Z: 19 25.221 2.155 0.373 0.835 1.000 0.889 CB 1.506 19 residues pruned to eliminate duplicates Z: 20 23.721 2.107 0.358 0.861 1.000 0.632 CB 1.398 20 residues pruned to eliminate duplicates Z: 19 25.325 2.138 0.472 0.852 0.944 0.722 CA 1.485 19 residues pruned to eliminate duplicates Z: 19 29.752 2.092 0.811 0.847 0.944 0.722 CA 1.455 19 residues pruned to eliminate duplicates Z: 17 25.852 2.239 0.398 0.916 1.000 0.875 CA 1.459 17 residues pruned to eliminate duplicates Z: 19 31.636 2.178 0.806 0.849 0.944 0.611 CA 1.488 19 residues pruned to eliminate duplicates Z: 19 31.851 2.168 0.800 0.842 0.944 0.667 CA 1.518 19 residues pruned to eliminate duplicates Z: 18 29.005 2.159 0.702 0.854 1.000 0.765 CB 1.414 18 residues pruned to eliminate duplicates Z: 19 29.603 2.175 0.773 0.820 0.944 0.722 CB 1.451 19 residues pruned to eliminate duplicates Z: 17 39.022 2.209 1.066 0.909 1.000 0.438 CA 1.517 17 residues pruned to eliminate duplicates Z: 20 32.989 2.115 0.916 0.905 0.947 0.842 CA 1.403 20 residues pruned to eliminate duplicates Z: 17 38.438 2.204 0.990 0.893 1.000 0.625 CA 1.573 17 residues pruned to eliminate duplicates Z: 17 19.880 2.015 0.599 0.735 0.812 0.625 CA 1.537 17 residues pruned to eliminate duplicates Z: 19 39.123 2.175 1.072 0.899 1.000 0.500 CA 1.462 19 residues pruned to eliminate duplicates Z: 20 29.615 2.031 1.210 0.882 0.895 0.316 CB 1.224 19 residues pruned to eliminate duplicates Z: 18 36.236 2.194 0.975 0.902 0.941 0.588 CB 1.537 18 residues pruned to eliminate duplicates Z: 8 9.236 1.995 0.159 0.600 0.857 0.571 N 1.602 8 residues pruned to eliminate duplicates Z: 8 5.827 1.921 -0.004 0.617 0.714 0.571 N 1.442 8 residues pruned to eliminate duplicates Z: 10 7.739 1.912 0.161 0.656 0.667 0.444 CB 1.507 10 residues pruned to eliminate duplicates Z: 6 6.067 1.975 0.131 0.677 0.800 0.600 N 1.291 6 residues pruned to eliminate duplicates Z: 11 11.677 1.803 0.079 0.782 1.000 0.800 CA 1.481 11 residues pruned to eliminate duplicates Z: 15 11.534 1.707 0.232 0.610 0.929 0.643 CA 1.423 15 residues pruned to eliminate duplicates Z: 9 10.032 1.859 0.395 0.742 0.875 0.750 CB 1.258 9 residues pruned to eliminate duplicates Z: 8 15.193 1.948 0.443 0.835 1.000 0.857 CB 1.530 9 residues pruned to eliminate duplicates Z: 6 5.884 1.843 0.622 0.543 0.800 0.600 CB 1.055 6 residues pruned to eliminate duplicates Z: 13 7.683 1.810 0.708 0.406 0.833 0.417 CB 0.950 18 residues pruned to eliminate duplicates Z: 14 12.474 1.937 0.369 0.761 0.923 0.846 CB 1.121 19 residues pruned to eliminate duplicates Z: 15 13.519 1.767 0.504 0.728 0.929 0.714 CA 1.192 15 residues pruned to eliminate duplicates Z: 24 14.510 1.884 0.413 0.552 0.826 0.565 CB 1.308 34 residues pruned to eliminate duplicates Z: 7 7.124 1.879 0.347 0.698 0.667 0.333 CA 1.439 7 residues pruned to eliminate duplicates Z: 16 10.050 1.766 0.528 0.525 0.733 0.733 CB 1.280 16 residues pruned to eliminate duplicates Z: 18 15.828 1.911 0.500 0.659 0.882 0.529 CB 1.309 18 residues pruned to eliminate duplicates Z: 18 13.524 1.836 0.635 0.517 0.824 0.412 CB 1.304 18 residues pruned to eliminate duplicates Z: 25 12.566 1.773 0.530 0.457 0.792 0.417 CB 1.247 25 residues pruned to eliminate duplicates Z: 9 17.878 2.121 1.089 0.755 0.750 0.500 CA 1.515 9 residues pruned to eliminate duplicates Z: 18 15.472 1.900 0.550 0.702 0.824 0.529 CB 1.287 18 residues pruned to eliminate duplicates Z: 29 12.392 1.775 0.395 0.471 0.821 0.321 CB 1.186 25 residues pruned to eliminate duplicates Z: 9 13.663 2.038 0.390 0.638 1.000 0.625 CB 1.498 9 residues pruned to eliminate duplicates Z: 9 10.255 1.977 0.359 0.480 0.875 0.500 N 1.574 9 residues pruned to eliminate duplicates Z: 9 14.041 2.016 0.850 0.534 0.875 0.625 CB 1.472 10 residues pruned to eliminate duplicates Z: 8 12.611 1.822 0.451 0.743 1.000 0.857 CA 1.451 8 residues pruned to eliminate duplicates Z: 8 11.491 2.173 0.368 0.516 0.857 0.286 CB 1.677 8 residues pruned to eliminate duplicates Z: 8 2.951 1.227 1.513 0.153 0.857 0.286 N 0.646 4 residues pruned to eliminate duplicates Z: 8 14.499 1.844 0.761 0.722 1.000 0.571 CB 1.380 12 residues pruned to eliminate duplicates Z: 6 6.872 1.550 0.903 0.813 0.800 0.800 CA 0.992 6 residues pruned to eliminate duplicates Z: 14 8.116 1.842 0.437 0.417 0.846 0.538 CB 1.096 14 residues pruned to eliminate duplicates Z: 19 13.379 2.069 0.336 0.479 0.778 0.500 CB 1.499 19 residues pruned to eliminate duplicates Z: 20 15.366 2.037 0.426 0.493 0.842 0.632 CB 1.450 20 residues pruned to eliminate duplicates Z: 11 6.208 2.016 0.228 0.370 0.700 0.300 CB 1.302 11 residues pruned to eliminate duplicates Z: 10 5.219 1.915 0.182 0.414 0.889 0.667 CB 0.946 10 residues pruned to eliminate duplicates Z: 20 12.029 1.951 0.461 0.461 0.789 0.474 CB 1.276 20 residues pruned to eliminate duplicates Z: 18 12.605 2.065 0.203 0.528 0.824 0.529 CB 1.454 18 residues pruned to eliminate duplicates Z: 18 13.840 2.061 0.217 0.543 0.882 0.529 CB 1.454 18 residues pruned to eliminate duplicates Z: 18 15.645 2.129 0.357 0.550 0.824 0.471 CB 1.519 18 residues pruned to eliminate duplicates Z: 12 18.866 1.984 0.659 0.706 0.909 0.818 N 1.577 12 residues pruned to eliminate duplicates Z: 23 12.750 1.929 0.257 0.440 0.864 0.591 CB 1.381 23 residues pruned to eliminate duplicates Z: 19 16.708 2.062 0.362 0.523 0.833 0.444 CB 1.644 20 residues pruned to eliminate duplicates Z: 9 13.094 2.031 0.470 0.742 0.875 0.500 CA 1.427 9 residues pruned to eliminate duplicates Z: 19 16.556 2.115 0.473 0.524 0.778 0.556 CB 1.573 19 residues pruned to eliminate duplicates Z: 18 15.291 2.097 0.364 0.483 0.824 0.588 CB 1.602 18 residues pruned to eliminate duplicates Z: 21 20.580 2.083 0.555 0.564 0.850 0.600 CB 1.570 28 residues pruned to eliminate duplicates Z: 10 21.238 2.067 0.565 0.879 1.000 0.556 N 1.587 10 residues pruned to eliminate duplicates Z: 21 16.736 1.992 0.474 0.467 0.850 0.500 CB 1.550 21 residues pruned to eliminate duplicates Z: 25 17.392 1.963 0.481 0.509 0.833 0.583 CB 1.452 25 residues pruned to eliminate duplicates Z: 11 5.688 1.726 0.740 0.213 0.600 0.400 CA 1.400 11 residues pruned to eliminate duplicates Z: 10 10.980 1.802 0.876 0.419 0.889 0.556 CA 1.326 9 residues pruned to eliminate duplicates Z: 6 4.394 1.545 0.606 0.399 1.000 0.800 CA 0.881 6 residues pruned to eliminate duplicates Z: 6 7.619 1.985 1.391 0.431 0.600 0.600 CB 1.286 6 residues pruned to eliminate duplicates Z: 6 2.928 1.179 0.761 0.417 0.800 0.400 CB 0.860 Z: 6 2.319 1.691 0.001 0.100 0.800 0.200 CB 1.277 Z: 7 4.431 1.733 0.181 0.662 0.833 0.667 CB 0.912 5 residues pruned to eliminate duplicates Z: 7 6.334 1.734 0.345 0.644 1.000 0.833 CB 0.969 7 residues pruned to eliminate duplicates Z: 6 5.381 1.655 0.269 0.627 1.000 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 9 4.079 1.638 0.171 0.486 0.875 0.500 CB 0.872 9 residues pruned to eliminate duplicates Z: 18 7.086 1.666 0.583 0.462 0.765 0.529 CB 0.887 11 residues pruned to eliminate duplicates Z: 7 6.345 1.967 0.885 0.768 0.833 0.667 CB 0.661 7 residues pruned to eliminate duplicates Z: 14 6.298 1.797 0.362 0.508 0.846 0.538 CB 0.837 14 residues pruned to eliminate duplicates Z: 8 7.811 1.848 0.401 0.739 1.000 0.571 CB 0.921 8 residues pruned to eliminate duplicates Z: 11 3.950 1.851 0.610 0.527 0.600 0.400 CB 0.680 11 residues pruned to eliminate duplicates Z: 10 4.046 1.864 0.584 0.641 0.778 0.667 CB 0.515 10 residues pruned to eliminate duplicates Z: 9 3.465 1.913 0.854 0.673 0.625 0.250 CB 0.471 9 residues pruned to eliminate duplicates Z: 14 7.511 1.792 0.472 0.258 0.846 0.462 CB 1.232 14 residues pruned to eliminate duplicates Z: 11 10.042 1.799 0.604 0.352 0.900 0.500 CB 1.435 11 residues pruned to eliminate duplicates Z: 12 7.599 1.788 0.742 0.312 0.727 0.455 CB 1.245 12 residues pruned to eliminate duplicates Z: 15 11.814 1.883 0.813 0.381 0.786 0.643 CB 1.337 15 residues pruned to eliminate duplicates Z: 14 10.192 1.891 0.677 0.351 0.769 0.538 CB 1.362 14 residues pruned to eliminate duplicates Z: 13 10.361 1.933 0.840 0.294 0.750 0.500 CB 1.412 13 residues pruned to eliminate duplicates Z: 13 11.469 1.919 0.627 0.356 0.917 0.500 CB 1.350 13 residues pruned to eliminate duplicates Z: 7 4.947 1.652 0.475 0.390 0.833 0.500 N 1.117 6 residues pruned to eliminate duplicates 306 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 10 D: 7 E: 7 F: 7 G: 16 H: 9 I: 31 J: 20 K: 22 L: 9 M: 6 N: 17 O: 20 P: 10 Q: 27 R: 10 S: 23 T: 10 U: 13 V: 16 CC for partial structure against native data = 24.03 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.432, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.559, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3111 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 602 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 16.848 1.925 0.700 0.860 1.000 0.750 CB 1.338 B: 11 12.270 1.782 0.245 0.808 1.000 0.900 CB 1.338 C: 11 10.554 1.848 0.296 0.827 1.000 0.900 N 1.049 11 residues pruned to eliminate duplicates D: 10 15.054 2.014 0.234 0.878 1.000 0.778 CB 1.465 E: 17 21.355 2.003 0.571 0.890 0.875 0.625 CB 1.394 F: 10 17.808 1.957 0.642 0.894 1.000 0.889 N 1.325 8 residues pruned to eliminate duplicates G: 15 17.010 1.920 0.700 0.790 0.857 0.643 CB 1.259 H: 18 28.272 2.010 0.620 0.899 0.941 0.647 CA 1.599 17 residues pruned to eliminate duplicates I: 12 20.276 2.044 0.779 0.859 1.000 0.818 CB 1.238 J: 8 9.041 1.858 0.069 0.734 1.000 0.714 CA 1.394 K: 9 18.188 1.993 0.693 0.920 1.000 1.000 CB 1.342 8 residues pruned to eliminate duplicates L: 9 9.528 1.895 0.309 0.681 0.875 0.625 CB 1.314 9 residues pruned to eliminate duplicates M: 9 14.242 2.024 0.472 0.902 1.000 0.750 CB 1.206 9 residues pruned to eliminate duplicates N: 16 22.254 2.012 0.926 0.821 1.000 0.600 CB 1.122 15 residues pruned to eliminate duplicates O: 11 8.370 1.896 0.119 0.773 0.800 0.500 CB 1.225 7 residues pruned to eliminate duplicates P: 12 18.935 2.067 0.676 0.850 1.000 0.818 CB 1.220 12 residues pruned to eliminate duplicates Q: 17 21.523 2.007 0.692 0.853 1.000 0.562 CB 1.171 16 residues pruned to eliminate duplicates R: 17 28.611 2.049 0.516 0.923 1.000 1.000 CA 1.618 17 residues pruned to eliminate duplicates S: 11 14.024 1.943 0.338 0.852 0.900 0.700 CB 1.403 11 residues pruned to eliminate duplicates T: 16 23.769 1.954 0.984 0.888 0.933 0.533 CB 1.221 12 residues pruned to eliminate duplicates U: 7 9.446 1.895 0.827 0.544 0.833 0.667 N 1.280 V: 13 8.213 1.917 0.366 0.387 1.000 0.583 CB 1.021 W: 15 27.186 2.131 0.708 0.899 1.000 0.571 CB 1.427 X: 13 19.070 1.885 1.026 0.857 1.000 0.417 CB 1.062 13 residues pruned to eliminate duplicates Y: 11 14.315 1.865 0.674 0.875 0.900 0.800 CB 1.172 10 residues pruned to eliminate duplicates Z: 16 24.590 2.108 0.693 0.876 1.000 0.400 CB 1.292 16 residues pruned to eliminate duplicates Z: 10 14.562 2.010 0.463 0.785 1.000 0.778 N 1.284 11 residues pruned to eliminate duplicates Z: 12 4.267 1.697 0.243 0.363 0.727 0.364 CB 0.971 Z: 10 11.502 1.711 0.444 0.698 1.000 0.556 CA 1.295 12 residues pruned to eliminate duplicates Z: 18 17.460 1.927 0.490 0.838 0.941 0.765 CB 1.171 18 residues pruned to eliminate duplicates Z: 17 22.971 2.118 0.406 0.912 1.000 0.875 CA 1.366 17 residues pruned to eliminate duplicates Z: 18 21.115 2.053 0.297 0.907 1.000 0.588 CB 1.367 18 residues pruned to eliminate duplicates Z: 7 4.472 1.615 0.303 0.677 0.833 0.667 CB 0.884 6 residues pruned to eliminate duplicates Z: 9 13.465 2.006 0.404 0.855 1.000 0.875 CB 1.248 Z: 10 13.367 1.783 0.684 0.803 0.889 0.556 CB 1.282 10 residues pruned to eliminate duplicates Z: 16 18.975 1.976 0.903 0.829 0.867 0.533 CB 1.131 17 residues pruned to eliminate duplicates Z: 9 16.024 1.874 0.507 0.919 1.000 1.000 N 1.413 9 residues pruned to eliminate duplicates Z: 18 24.851 2.060 0.586 0.899 0.941 0.647 CA 1.401 16 residues pruned to eliminate duplicates Z: 9 6.588 1.783 -0.119 0.887 1.000 0.875 CB 1.069 7 residues pruned to eliminate duplicates Z: 11 18.386 1.993 0.551 0.883 1.000 0.900 CB 1.360 11 residues pruned to eliminate duplicates Z: 17 34.709 2.003 1.134 0.913 1.000 0.562 CB 1.437 17 residues pruned to eliminate duplicates Z: 10 16.141 1.993 0.570 0.827 0.889 0.778 CB 1.458 11 residues pruned to eliminate duplicates Z: 15 22.419 1.977 0.891 0.852 0.929 0.643 CB 1.277 15 residues pruned to eliminate duplicates Z: 11 11.783 1.672 0.464 0.842 0.900 0.800 CB 1.260 Z: 10 6.730 2.057 0.295 0.341 0.778 0.444 CB 1.287 Z: 9 18.777 1.935 0.900 0.864 0.875 0.500 CB 1.513 9 residues pruned to eliminate duplicates Z: 8 8.453 1.964 0.254 0.836 0.857 0.714 CB 1.132 8 residues pruned to eliminate duplicates Z: 11 10.460 1.889 0.246 0.828 0.900 0.600 CB 1.176 9 residues pruned to eliminate duplicates Z: 14 5.253 1.701 0.275 0.369 0.769 0.538 CB 1.004 14 residues pruned to eliminate duplicates Z: 12 10.523 1.821 0.551 0.421 0.909 0.636 CB 1.341 13 residues pruned to eliminate duplicates Z: 19 22.383 1.889 0.768 0.871 0.889 0.722 CB 1.296 19 residues pruned to eliminate duplicates Z: 15 23.393 2.081 1.099 0.873 0.929 0.500 CB 1.122 14 residues pruned to eliminate duplicates Z: 10 6.173 1.740 0.409 0.725 0.889 0.556 CB 0.771 Z: 19 25.505 2.016 0.871 0.863 0.944 0.556 CB 1.238 19 residues pruned to eliminate duplicates Z: 9 12.009 1.887 0.364 0.840 1.000 0.625 CB 1.232 9 residues pruned to eliminate duplicates Z: 7 5.164 1.813 0.322 0.332 1.000 0.500 CA 1.057 Z: 16 8.890 1.922 0.432 0.286 0.800 0.400 CB 1.326 6 residues pruned to eliminate duplicates Z: 18 7.832 1.904 0.155 0.479 0.882 0.529 CB 1.000 9 residues pruned to eliminate duplicates Z: 17 22.308 2.003 0.616 0.891 0.938 0.625 CB 1.321 17 residues pruned to eliminate duplicates Z: 8 5.935 1.835 0.197 0.549 0.857 0.571 CB 1.137 Z: 15 13.781 1.786 0.505 0.818 1.000 0.714 CA 1.040 15 residues pruned to eliminate duplicates Z: 18 26.071 2.119 0.641 0.909 0.941 0.824 CA 1.372 18 residues pruned to eliminate duplicates Z: 9 7.190 1.884 0.282 0.625 0.750 0.750 CA 1.248 Z: 11 12.967 1.971 0.218 0.819 1.000 0.700 CB 1.294 11 residues pruned to eliminate duplicates 6 1.341 1.466 0.663 0.167 0.400 0.200 CB 0.922 ? Z: 11 8.925 1.778 0.021 0.826 1.000 0.600 CA 1.172 Z: 15 4.512 1.736 0.186 0.185 0.714 0.357 CB 1.198 Z: 17 19.282 1.913 0.631 0.820 1.000 0.750 CB 1.170 17 residues pruned to eliminate duplicates Z: 6 3.951 1.527 0.142 0.465 0.800 0.600 CB 1.312 Z: 12 8.029 1.920 0.469 0.412 0.818 0.727 CB 1.150 15 residues pruned to eliminate duplicates Z: 16 16.493 1.953 0.406 0.887 0.933 0.867 CB 1.198 15 residues pruned to eliminate duplicates Z: 19 18.991 1.988 0.347 0.912 1.000 1.000 CA 1.183 19 residues pruned to eliminate duplicates Z: 11 15.184 1.964 0.467 0.871 0.900 0.900 CB 1.351 11 residues pruned to eliminate duplicates Z: 8 7.096 1.769 0.079 0.792 1.000 0.714 CB 1.088 8 residues pruned to eliminate duplicates Z: 10 8.474 1.839 0.267 0.751 0.667 0.333 N 1.454 10 residues pruned to eliminate duplicates Z: 7 8.392 1.878 0.404 0.499 1.000 0.667 N 1.300 7 residues pruned to eliminate duplicates Z: 18 25.042 1.994 0.826 0.893 0.941 0.706 CB 1.272 18 residues pruned to eliminate duplicates Z: 8 11.012 1.749 0.458 0.828 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates Z: 10 11.267 1.821 0.607 0.826 1.000 0.667 CB 0.968 10 residues pruned to eliminate duplicates 6 1.777 1.375 0.224 0.100 0.800 0.800 CB 0.984 ? Z: 12 6.404 1.493 0.632 0.422 0.727 0.455 CB 1.182 Z: 11 4.898 1.737 0.202 0.465 0.900 0.700 CB 0.854 11 residues pruned to eliminate duplicates Z: 6 2.070 1.207 0.480 0.300 0.800 0.600 CB 0.810 Z: 16 20.660 1.909 0.806 0.799 0.933 0.467 CB 1.276 16 residues pruned to eliminate duplicates Z: 8 3.571 1.487 0.474 0.360 0.714 0.571 CB 1.003 Z: 8 4.574 1.601 0.245 0.345 0.857 0.429 CB 1.198 Z: 14 4.476 1.466 0.133 0.462 0.846 0.385 CB 0.918 Z: 20 26.919 2.010 0.704 0.914 1.000 0.684 CA 1.274 20 residues pruned to eliminate duplicates Z: 17 17.788 1.936 0.598 0.823 0.875 0.812 CB 1.242 17 residues pruned to eliminate duplicates Z: 18 25.523 2.014 0.474 0.904 1.000 0.882 CB 1.485 18 residues pruned to eliminate duplicates Z: 15 15.864 1.892 0.577 0.919 1.000 0.857 CB 1.001 15 residues pruned to eliminate duplicates Z: 17 14.084 1.927 0.006 0.920 1.000 0.938 CB 1.279 17 residues pruned to eliminate duplicates Z: 19 9.431 1.824 0.481 0.378 1.000 0.556 CB 0.937 18 residues pruned to eliminate duplicates Z: 8 4.133 1.525 0.309 0.524 0.857 0.714 CB 0.891 Z: 18 21.476 2.006 0.430 0.902 0.941 0.824 CB 1.377 18 residues pruned to eliminate duplicates Z: 7 9.692 1.968 0.038 0.775 1.000 0.833 CA 1.519 7 residues pruned to eliminate duplicates Z: 7 5.764 1.831 0.736 0.586 0.667 0.667 CB 1.022 7 residues pruned to eliminate duplicates Z: 6 5.899 1.446 0.105 0.819 1.000 0.600 C 1.251 6 residues pruned to eliminate duplicates Z: 16 18.003 1.902 0.588 0.825 0.933 0.733 CA 1.245 16 residues pruned to eliminate duplicates Z: 15 19.192 1.867 1.064 0.930 1.000 0.786 CB 0.930 15 residues pruned to eliminate duplicates Z: 11 9.654 1.810 0.295 0.814 0.800 0.700 CB 1.239 11 residues pruned to eliminate duplicates Z: 17 29.977 2.071 0.645 0.909 1.000 0.875 CB 1.561 17 residues pruned to eliminate duplicates Z: 7 10.628 1.869 0.773 0.517 1.000 0.833 CB 1.288 7 residues pruned to eliminate duplicates Z: 15 4.776 1.532 0.372 0.269 0.714 0.500 N 1.107 15 residues pruned to eliminate duplicates Z: 8 10.777 1.945 0.464 0.663 0.857 0.714 CA 1.435 8 residues pruned to eliminate duplicates Z: 9 2.860 1.728 -0.081 0.522 0.750 0.500 CB 0.830 Z: 9 15.651 1.925 0.494 0.814 1.000 0.875 CB 1.464 10 residues pruned to eliminate duplicates Z: 8 4.169 1.551 0.352 0.462 0.714 0.429 N 1.093 Z: 13 5.605 1.592 0.409 0.425 0.917 0.417 CB 0.850 Z: 10 8.912 1.838 0.432 0.421 0.889 0.778 N 1.379 15 residues pruned to eliminate duplicates Z: 15 6.087 1.819 0.215 0.221 0.786 0.571 CB 1.299 9 residues pruned to eliminate duplicates Z: 17 22.003 1.960 0.874 0.856 1.000 0.750 CB 1.105 17 residues pruned to eliminate duplicates Z: 9 4.562 1.858 0.109 0.300 0.875 0.500 CB 1.118 9 residues pruned to eliminate duplicates Z: 12 6.366 1.707 0.474 0.503 0.818 0.545 CB 0.930 10 residues pruned to eliminate duplicates Z: 9 10.363 1.801 0.446 0.876 1.000 0.875 CB 1.023 9 residues pruned to eliminate duplicates Z: 10 17.926 2.026 0.565 0.840 1.000 0.778 CA 1.406 10 residues pruned to eliminate duplicates Z: 7 4.419 1.301 0.811 0.535 0.833 0.500 CB 0.888 Z: 12 10.382 1.707 0.217 0.848 1.000 0.636 CB 1.118 12 residues pruned to eliminate duplicates Z: 10 12.024 1.713 0.421 0.794 1.000 0.556 CA 1.272 11 residues pruned to eliminate duplicates Z: 14 9.526 1.651 0.492 0.770 0.923 0.769 CA 0.915 13 residues pruned to eliminate duplicates Z: 9 8.261 1.946 0.374 0.545 0.750 0.625 CB 1.394 23 residues pruned to eliminate duplicates Z: 18 25.473 1.954 0.706 0.876 0.941 0.706 CB 1.432 18 residues pruned to eliminate duplicates Z: 6 9.511 1.835 0.237 0.624 1.000 0.800 CA 1.668 7 residues pruned to eliminate duplicates Z: 10 12.977 1.979 0.320 0.840 1.000 0.889 CB 1.236 10 residues pruned to eliminate duplicates Z: 12 14.660 1.959 0.092 0.885 1.000 0.909 CA 1.492 12 residues pruned to eliminate duplicates Z: 6 4.855 1.629 0.904 0.299 0.800 0.600 CB 1.096 Z: 11 13.441 2.015 0.685 0.775 1.000 0.800 CB 0.982 11 residues pruned to eliminate duplicates Z: 6 4.280 1.915 -0.045 0.642 0.800 0.600 CB 1.145 Z: 8 8.598 1.947 -0.023 0.645 1.000 0.714 CA 1.491 Z: 10 3.094 1.455 0.177 0.351 0.889 0.444 CB 0.796 Z: 10 12.229 1.720 0.306 0.865 1.000 0.889 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 8.644 2.068 -0.027 0.898 1.000 0.875 CB 1.086 9 residues pruned to eliminate duplicates Z: 15 16.079 1.989 0.305 0.834 0.929 0.786 CB 1.337 15 residues pruned to eliminate duplicates Z: 8 10.336 1.791 0.417 0.623 1.000 0.714 O 1.371 8 residues pruned to eliminate duplicates Z: 14 15.525 1.916 0.649 0.865 1.000 0.769 CB 0.998 14 residues pruned to eliminate duplicates Z: 12 5.600 1.511 0.099 0.505 0.909 0.455 CB 1.113 12 residues pruned to eliminate duplicates Z: 9 12.069 1.852 0.510 0.821 1.000 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 12 9.568 1.833 0.243 0.488 1.000 0.818 CB 1.281 12 residues pruned to eliminate duplicates Z: 10 9.183 1.841 0.251 0.673 1.000 0.333 CB 1.133 10 residues pruned to eliminate duplicates Z: 7 8.272 1.991 -0.087 0.859 1.000 1.000 CB 1.368 7 residues pruned to eliminate duplicates Z: 12 20.777 2.098 0.692 0.754 1.000 0.636 CB 1.408 12 residues pruned to eliminate duplicates 6 0.947 1.586 0.601 0.796 1.000 0.800 CB 0.129 ? Z: 8 4.957 1.482 0.256 0.603 1.000 0.571 N 0.913 Z: 9 4.600 1.453 0.340 0.470 0.750 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 13 7.571 1.775 0.249 0.529 0.833 0.583 CB 1.149 13 residues pruned to eliminate duplicates Z: 11 11.912 1.669 0.356 0.879 1.000 0.700 CA 1.207 11 residues pruned to eliminate duplicates Z: 7 2.863 1.321 0.337 0.216 0.833 0.333 CA 1.110 Z: 9 2.702 1.632 0.135 0.224 0.625 0.375 CB 1.140 3 residues pruned to eliminate duplicates Z: 9 2.533 1.575 0.128 0.356 0.625 0.625 CB 0.942 Z: 11 7.781 1.752 0.627 0.417 0.800 0.500 N 1.176 13 residues pruned to eliminate duplicates Z: 9 7.119 1.768 0.212 0.529 0.750 0.500 CB 1.524 8 residues pruned to eliminate duplicates Z: 8 6.644 1.847 0.890 0.718 0.429 0.429 CB 1.378 8 residues pruned to eliminate duplicates Z: 15 14.537 1.965 0.391 0.890 1.000 0.929 CB 1.023 15 residues pruned to eliminate duplicates Z: 13 15.861 1.916 0.777 0.767 1.000 0.750 CB 1.061 13 residues pruned to eliminate duplicates Z: 6 9.533 1.787 1.138 0.809 1.000 0.800 CB 0.853 Z: 16 21.649 2.015 0.687 0.866 0.867 0.733 CA 1.389 16 residues pruned to eliminate duplicates Z: 19 24.863 2.044 0.876 0.903 0.889 0.611 CB 1.225 19 residues pruned to eliminate duplicates Z: 17 31.304 2.001 1.048 0.905 1.000 0.750 CB 1.359 17 residues pruned to eliminate duplicates Z: 16 21.063 1.970 0.672 0.816 1.000 0.667 CB 1.255 16 residues pruned to eliminate duplicates Z: 9 7.175 1.886 0.110 0.742 0.875 0.750 CB 1.115 8 residues pruned to eliminate duplicates Z: 8 2.438 1.701 0.336 0.277 0.857 0.429 CB 0.608 Z: 15 10.603 1.797 0.593 0.399 0.929 0.571 CB 1.186 14 residues pruned to eliminate duplicates Z: 8 3.625 1.498 0.193 0.211 0.857 0.571 O 1.257 Z: 7 6.531 1.569 0.306 0.714 1.000 0.833 CB 1.072 Z: 6 2.768 1.688 0.513 0.477 0.800 0.400 CB 0.621 6 residues pruned to eliminate duplicates Z: 7 4.571 1.613 0.887 0.826 0.833 0.833 CB 0.555 Z: 11 3.728 1.517 0.421 0.304 0.600 0.500 CB 1.133 Z: 11 3.247 1.426 0.547 0.358 0.800 0.400 CB 0.678 Z: 14 7.302 1.835 0.484 0.335 0.846 0.462 CB 1.052 14 residues pruned to eliminate duplicates Z: 18 25.021 2.018 0.376 0.887 1.000 0.824 CB 1.576 18 residues pruned to eliminate duplicates Z: 8 3.364 1.364 0.740 0.211 0.714 0.429 CB 1.055 6 1.506 1.282 0.228 0.292 0.800 0.800 CB 0.675 ? Z: 12 10.980 1.907 0.406 0.672 0.818 0.545 CB 1.287 12 residues pruned to eliminate duplicates Z: 7 5.298 1.511 0.260 0.536 0.833 0.667 O 1.315 7 residues pruned to eliminate duplicates 6 1.013 1.489 -0.039 0.195 0.600 0.200 CB 0.759 ? Z: 8 3.354 1.853 -0.041 0.367 0.857 0.571 CB 0.961 Z: 19 30.818 2.032 0.974 0.883 1.000 0.556 CB 1.310 20 residues pruned to eliminate duplicates Z: 6 4.173 1.540 0.241 0.458 0.800 0.600 CB 1.273 Z: 7 10.528 1.906 0.550 0.832 1.000 0.833 CB 1.092 8 residues pruned to eliminate duplicates Z: 16 10.340 1.828 0.504 0.393 1.000 0.600 CB 1.087 18 residues pruned to eliminate duplicates Z: 14 15.672 1.917 0.889 0.639 0.846 0.538 CB 1.246 14 residues pruned to eliminate duplicates Z: 9 11.999 1.685 0.458 0.855 1.000 0.625 CA 1.275 9 residues pruned to eliminate duplicates 7 1.501 1.344 0.026 0.384 0.667 0.500 CB 0.754 ? Z: 7 3.441 1.494 0.356 0.341 0.833 0.500 CB 0.988 5 residues pruned to eliminate duplicates Z: 10 2.744 1.348 0.705 0.170 0.667 0.333 N 0.891 6 residues pruned to eliminate duplicates Z: 7 4.844 1.329 0.759 0.739 0.833 0.667 CB 0.819 6 1.748 1.386 0.311 0.323 0.600 0.400 CA 0.872 ? Z: 15 15.749 1.964 0.429 0.888 1.000 0.929 CB 1.081 14 residues pruned to eliminate duplicates Z: 11 4.613 1.538 0.597 0.269 0.800 0.500 CB 0.965 13 residues pruned to eliminate duplicates Z: 12 15.711 1.911 0.741 0.763 0.909 0.636 CB 1.239 12 residues pruned to eliminate duplicates Z: 6 4.386 1.410 0.574 0.638 1.000 1.000 CB 0.776 Z: 7 3.155 1.440 0.472 0.799 0.833 0.833 CA 0.561 Z: 6 10.165 1.855 0.944 0.793 0.800 0.800 CA 1.219 6 residues pruned to eliminate duplicates Z: 7 3.074 1.526 -0.018 0.328 0.833 0.667 CB 1.213 Z: 13 7.695 1.829 0.232 0.447 0.833 0.583 CB 1.249 13 residues pruned to eliminate duplicates Z: 6 2.382 1.335 0.165 0.429 0.800 0.600 O 0.921 Z: 21 6.698 1.763 0.248 0.329 0.800 0.500 CB 1.027 21 residues pruned to eliminate duplicates 9 1.561 1.352 0.133 0.119 0.625 0.250 N 0.931 ? 6 1.753 1.446 0.804 0.447 0.400 0.400 CB 0.794 ? Z: 11 9.298 1.606 0.245 0.821 1.000 0.900 CA 1.114 9 residues pruned to eliminate duplicates 6 0.948 1.265 0.225 0.374 0.600 0.400 N 0.522 ? Z: 10 12.287 1.937 0.112 0.867 1.000 1.000 CB 1.392 9 residues pruned to eliminate duplicates Z: 9 5.994 1.586 0.087 0.748 1.000 0.500 CB 0.985 10 residues pruned to eliminate duplicates Z: 8 3.161 1.564 0.379 0.434 0.714 0.429 CB 0.830 Z: 9 15.483 1.850 1.226 0.708 0.750 0.625 CB 1.468 9 residues pruned to eliminate duplicates Z: 11 7.794 1.652 0.363 0.524 1.000 0.700 N 1.069 11 residues pruned to eliminate duplicates Z: 21 8.538 1.670 0.462 0.349 0.850 0.250 N 1.084 11 residues pruned to eliminate duplicates Z: 9 5.316 1.347 1.093 0.296 0.875 0.375 CB 0.957 Z: 6 4.009 1.578 0.635 0.591 0.800 0.400 CB 0.796 Z: 6 2.262 1.543 0.961 0.100 0.600 0.200 CB 0.929 Z: 12 14.275 1.946 0.618 0.849 1.000 0.727 CA 1.013 12 residues pruned to eliminate duplicates Z: 15 10.695 1.846 0.455 0.399 0.786 0.571 CB 1.507 19 residues pruned to eliminate duplicates Z: 6 2.730 1.525 0.128 0.537 0.800 0.600 CB 0.855 6 residues pruned to eliminate duplicates Z: 8 11.726 2.084 0.176 0.728 0.857 0.714 CA 1.718 8 residues pruned to eliminate duplicates Z: 42 12.403 1.835 0.147 0.347 0.902 0.488 CB 1.204 48 residues pruned to eliminate duplicates Z: 20 9.252 1.890 0.380 0.331 0.842 0.474 CB 1.163 20 residues pruned to eliminate duplicates Z: 11 12.781 1.986 0.233 0.867 1.000 0.700 CB 1.208 11 residues pruned to eliminate duplicates Z: 6 3.758 1.443 0.100 0.625 0.800 0.600 CB 1.177 Z: 7 4.986 1.834 0.416 0.404 0.833 0.500 CB 1.040 Z: 13 10.715 1.862 0.829 0.769 0.750 0.500 CB 0.955 13 residues pruned to eliminate duplicates Z: 9 11.952 1.880 0.406 0.858 1.000 0.750 CB 1.177 9 residues pruned to eliminate duplicates Z: 16 7.598 1.663 0.334 0.332 0.867 0.467 CB 1.227 16 residues pruned to eliminate duplicates Z: 6 2.433 1.255 0.559 0.299 1.000 0.400 CB 0.696 Z: 6 3.378 1.854 -0.064 0.744 0.800 0.600 CB 0.875 Z: 12 16.946 2.060 0.724 0.855 1.000 0.636 CB 1.062 12 residues pruned to eliminate duplicates Z: 19 10.332 1.756 0.541 0.366 0.889 0.389 CB 1.169 23 residues pruned to eliminate duplicates Z: 9 15.721 1.657 0.791 0.903 1.000 0.750 CB 1.335 9 residues pruned to eliminate duplicates Z: 7 4.281 1.372 0.828 0.465 0.833 0.333 CB 0.866 Z: 13 6.893 1.640 0.789 0.395 0.750 0.500 CB 1.010 13 residues pruned to eliminate duplicates Z: 7 3.032 1.663 0.506 0.376 0.667 0.500 CB 0.846 Z: 10 12.578 1.783 0.479 0.834 1.000 0.778 CA 1.192 9 residues pruned to eliminate duplicates Z: 11 6.569 1.824 0.182 0.541 0.700 0.700 CA 1.322 11 residues pruned to eliminate duplicates Z: 12 15.958 1.819 0.538 0.890 1.000 0.909 CB 1.237 12 residues pruned to eliminate duplicates Z: 7 2.126 1.300 0.397 0.337 0.667 0.333 CA 0.856 Z: 10 6.877 1.816 0.407 0.369 1.000 0.444 CB 1.033 10 residues pruned to eliminate duplicates Z: 6 2.242 1.314 0.341 0.291 0.800 0.400 CB 0.899 Z: 6 5.374 1.714 0.740 0.704 0.600 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 7 6.428 1.606 0.859 0.462 0.833 0.833 N 1.096 7 residues pruned to eliminate duplicates Z: 6 3.786 1.344 0.300 0.565 1.000 0.600 CB 0.910 Z: 11 10.227 1.840 0.661 0.780 0.900 0.600 CB 0.918 11 residues pruned to eliminate duplicates 8 1.831 1.286 0.177 0.190 0.714 0.286 CB 0.927 ? Z: 15 14.213 1.955 0.476 0.806 0.857 0.571 CB 1.175 15 residues pruned to eliminate duplicates Z: 12 6.433 1.592 0.158 0.553 1.000 0.818 CA 1.000 10 residues pruned to eliminate duplicates Z: 6 3.443 1.514 0.837 0.296 0.600 0.600 CB 1.159 Using tripeptides from previous cycle as seeds Z: 6 4.747 1.561 0.524 0.412 1.000 0.400 N 0.979 6 residues pruned to eliminate duplicates Z: 14 6.788 1.662 0.320 0.319 0.846 0.462 N 1.238 12 residues pruned to eliminate duplicates Z: 7 4.075 1.418 0.380 0.382 0.833 0.667 CB 1.157 Z: 6 2.715 1.583 0.782 0.208 0.600 0.400 N 1.013 6 residues pruned to eliminate duplicates Z: 8 7.790 1.975 0.295 0.490 0.857 0.286 CB 1.356 9 residues pruned to eliminate duplicates Z: 8 4.934 1.441 0.840 0.576 0.714 0.286 N 0.914 Z: 7 4.212 1.365 0.514 0.658 0.833 0.500 N 0.862 7 residues pruned to eliminate duplicates Z: 15 21.055 2.047 0.673 0.876 0.929 0.714 CB 1.286 15 residues pruned to eliminate duplicates Z: 15 23.191 2.051 0.999 0.897 0.929 0.857 CB 1.165 19 residues pruned to eliminate duplicates Z: 14 19.174 1.986 0.637 0.919 1.000 0.923 CA 1.153 14 residues pruned to eliminate duplicates Z: 14 20.662 2.076 0.733 0.839 0.923 0.846 CB 1.289 14 residues pruned to eliminate duplicates Z: 10 19.366 2.100 1.135 0.871 0.778 0.667 CB 1.350 11 residues pruned to eliminate duplicates Z: 18 17.294 1.888 0.462 0.875 0.941 0.824 CB 1.175 16 residues pruned to eliminate duplicates Z: 13 17.730 1.963 0.646 0.856 1.000 0.750 CA 1.168 13 residues pruned to eliminate duplicates Z: 11 16.175 2.043 1.008 0.705 0.900 0.500 CB 1.150 11 residues pruned to eliminate duplicates Z: 11 18.456 2.101 0.899 0.752 1.000 0.800 CB 1.168 11 residues pruned to eliminate duplicates Z: 12 16.306 2.007 0.958 0.702 0.909 0.727 CB 1.145 12 residues pruned to eliminate duplicates Z: 25 13.767 1.782 0.556 0.563 0.917 0.625 CB 1.040 35 residues pruned to eliminate duplicates Z: 13 18.851 1.905 1.119 0.908 0.917 0.583 CB 1.044 13 residues pruned to eliminate duplicates Z: 12 18.159 2.018 0.763 0.856 1.000 0.545 CB 1.135 12 residues pruned to eliminate duplicates Z: 13 16.606 1.926 0.905 0.878 1.000 0.583 CB 0.948 13 residues pruned to eliminate duplicates Z: 6 7.158 2.076 0.495 0.482 1.000 0.600 N 1.050 6 residues pruned to eliminate duplicates Z: 11 9.985 1.848 0.408 0.721 0.900 0.700 CB 1.104 11 residues pruned to eliminate duplicates Z: 10 10.721 1.889 0.547 0.637 0.778 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 11 10.874 1.854 0.596 0.612 0.900 0.700 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 10.465 1.930 0.502 0.681 0.889 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 11 3.529 1.678 0.624 0.194 0.600 0.200 CB 0.983 11 residues pruned to eliminate duplicates Z: 10 18.665 1.985 1.031 0.717 1.000 0.556 N 1.268 15 residues pruned to eliminate duplicates Z: 12 8.537 1.588 0.582 0.622 0.909 0.545 CA 1.004 6 residues pruned to eliminate duplicates Z: 6 5.858 1.655 0.619 0.765 1.000 0.600 CA 0.773 6 residues pruned to eliminate duplicates Z: 12 10.563 1.764 0.551 0.634 1.000 0.636 CB 1.026 15 residues pruned to eliminate duplicates Z: 7 7.530 1.668 1.091 0.759 1.000 0.833 CB 0.700 7 residues pruned to eliminate duplicates Z: 7 2.718 1.590 0.206 0.405 1.000 0.167 CB 0.639 7 residues pruned to eliminate duplicates Z: 8 3.520 1.546 0.246 0.447 0.857 0.143 N 0.851 8 residues pruned to eliminate duplicates Z: 7 4.101 1.552 0.407 0.324 0.833 0.167 N 1.117 7 residues pruned to eliminate duplicates Z: 18 9.327 1.643 0.424 0.501 0.765 0.353 CB 1.264 17 residues pruned to eliminate duplicates Z: 20 25.873 1.956 0.485 0.823 1.000 0.895 CB 1.545 20 residues pruned to eliminate duplicates Z: 20 24.504 1.956 0.678 0.767 0.895 0.579 CB 1.511 18 residues pruned to eliminate duplicates Z: 12 19.978 2.051 0.723 0.878 1.000 0.818 CA 1.236 15 residues pruned to eliminate duplicates Z: 18 27.319 1.937 0.716 0.885 0.941 0.706 CA 1.530 18 residues pruned to eliminate duplicates Z: 21 23.657 1.920 0.608 0.721 1.000 0.700 CB 1.403 17 residues pruned to eliminate duplicates Z: 18 28.367 2.022 0.619 0.906 1.000 0.647 CB 1.495 21 residues pruned to eliminate duplicates Z: 18 31.508 1.974 0.799 0.866 1.000 0.824 CB 1.575 17 residues pruned to eliminate duplicates Z: 18 27.275 2.006 0.620 0.864 1.000 0.706 CB 1.492 19 residues pruned to eliminate duplicates Z: 17 31.561 2.067 0.652 0.909 1.000 0.812 CA 1.640 17 residues pruned to eliminate duplicates Z: 18 24.165 1.973 0.620 0.691 1.000 0.647 CB 1.540 18 residues pruned to eliminate duplicates Z: 18 29.793 2.024 0.698 0.893 1.000 0.647 CB 1.510 18 residues pruned to eliminate duplicates Z: 20 24.848 1.997 0.761 0.688 0.895 0.421 CB 1.525 18 residues pruned to eliminate duplicates Z: 17 26.889 2.054 0.707 0.896 0.875 0.688 CB 1.570 17 residues pruned to eliminate duplicates Z: 8 12.940 1.827 0.811 0.718 0.857 0.857 CA 1.416 8 residues pruned to eliminate duplicates Z: 21 25.196 1.924 0.821 0.715 0.950 0.700 CB 1.393 21 residues pruned to eliminate duplicates Z: 11 13.736 1.801 0.796 0.659 0.800 0.600 CA 1.449 11 residues pruned to eliminate duplicates Z: 17 38.513 2.017 1.112 0.877 1.000 0.688 CB 1.641 17 residues pruned to eliminate duplicates Z: 18 31.682 2.037 0.751 0.906 1.000 0.647 CB 1.532 18 residues pruned to eliminate duplicates Z: 21 10.061 1.968 0.141 0.475 0.800 0.600 CB 1.284 19 residues pruned to eliminate duplicates Z: 9 3.345 1.582 0.321 0.351 0.750 0.375 CB 0.887 9 residues pruned to eliminate duplicates Z: 6 2.628 1.436 0.839 0.324 0.800 0.400 CA 0.675 6 residues pruned to eliminate duplicates Z: 13 7.217 1.935 0.133 0.323 0.833 0.333 CB 1.385 13 residues pruned to eliminate duplicates Z: 21 10.438 1.986 0.113 0.521 0.850 0.550 CB 1.217 21 residues pruned to eliminate duplicates Z: 22 10.208 1.969 0.222 0.467 0.762 0.571 CB 1.256 22 residues pruned to eliminate duplicates Z: 19 12.766 2.046 0.307 0.510 0.833 0.556 CB 1.338 19 residues pruned to eliminate duplicates Z: 19 12.473 2.047 0.213 0.514 0.944 0.556 CB 1.236 19 residues pruned to eliminate duplicates Z: 30 10.891 1.828 0.187 0.463 0.828 0.483 CB 1.169 30 residues pruned to eliminate duplicates Z: 21 10.146 1.973 0.297 0.495 0.700 0.550 CB 1.272 21 residues pruned to eliminate duplicates Z: 21 13.275 1.987 0.282 0.482 0.900 0.400 CB 1.319 21 residues pruned to eliminate duplicates Z: 13 9.146 1.869 0.467 0.562 0.833 0.500 CB 1.087 13 residues pruned to eliminate duplicates Z: 15 6.976 1.740 0.270 0.533 0.857 0.429 CB 0.953 15 residues pruned to eliminate duplicates Z: 10 5.610 1.829 0.423 0.340 0.778 0.556 CB 1.099 10 residues pruned to eliminate duplicates Z: 19 11.214 1.927 0.332 0.479 0.833 0.556 CB 1.262 19 residues pruned to eliminate duplicates Z: 22 13.385 1.923 0.412 0.492 0.905 0.571 CB 1.199 22 residues pruned to eliminate duplicates Z: 12 6.999 1.823 0.251 0.313 0.909 0.364 CB 1.253 12 residues pruned to eliminate duplicates Z: 16 8.390 1.845 0.223 0.332 0.933 0.533 CB 1.236 16 residues pruned to eliminate duplicates Z: 18 8.339 1.858 0.119 0.427 0.941 0.529 CB 1.116 22 residues pruned to eliminate duplicates Z: 6 8.271 1.731 0.884 0.344 1.000 0.800 CB 1.345 6 residues pruned to eliminate duplicates Z: 11 8.691 1.847 0.585 0.446 0.900 0.600 CB 1.102 20 residues pruned to eliminate duplicates Z: 6 3.367 1.608 0.356 0.399 0.800 0.200 CB 0.960 3 residues pruned to eliminate duplicates Z: 6 8.976 1.685 0.742 0.752 0.800 0.400 CB 1.366 6 residues pruned to eliminate duplicates Z: 12 12.773 1.709 0.862 0.803 0.818 0.273 CB 1.136 10 residues pruned to eliminate duplicates Z: 9 16.553 1.839 0.780 0.862 1.000 0.500 CB 1.313 9 residues pruned to eliminate duplicates Z: 10 9.886 1.804 0.991 0.590 0.778 0.111 CB 1.082 10 residues pruned to eliminate duplicates Z: 11 15.478 1.806 0.886 0.655 0.900 0.500 CB 1.382 11 residues pruned to eliminate duplicates Z: 9 16.485 1.939 0.814 0.760 0.875 0.500 N 1.503 9 residues pruned to eliminate duplicates Z: 8 19.379 1.979 0.817 0.860 1.000 0.714 N 1.499 11 residues pruned to eliminate duplicates Z: 6 2.778 1.112 0.382 0.438 1.000 0.400 N 0.861 Z: 6 3.356 1.408 0.170 0.421 1.000 0.600 N 0.989 6 residues pruned to eliminate duplicates Z: 18 20.021 1.915 0.826 0.775 0.941 0.647 CB 1.158 18 residues pruned to eliminate duplicates Z: 14 14.543 2.072 0.713 0.680 0.923 0.462 CB 1.043 14 residues pruned to eliminate duplicates Z: 17 10.188 1.897 0.544 0.577 0.812 0.438 CB 0.993 17 residues pruned to eliminate duplicates Z: 15 14.911 1.960 0.889 0.606 0.857 0.286 CB 1.135 15 residues pruned to eliminate duplicates Z: 14 11.813 2.025 0.523 0.630 0.923 0.308 CB 1.019 14 residues pruned to eliminate duplicates Z: 12 9.545 2.040 0.527 0.768 0.909 0.364 CB 0.802 12 residues pruned to eliminate duplicates Z: 17 11.756 1.936 0.609 0.613 0.875 0.438 CB 0.969 17 residues pruned to eliminate duplicates Z: 16 21.106 1.997 0.587 0.814 1.000 0.600 CA 1.308 16 residues pruned to eliminate duplicates Z: 18 21.172 2.000 0.806 0.773 0.941 0.529 CB 1.186 18 residues pruned to eliminate duplicates Z: 19 18.931 1.938 0.832 0.783 0.889 0.556 CB 1.102 19 residues pruned to eliminate duplicates Z: 17 19.133 2.008 0.703 0.824 0.938 0.750 CB 1.127 17 residues pruned to eliminate duplicates Z: 17 23.505 1.998 0.897 0.863 0.938 0.688 CB 1.214 16 residues pruned to eliminate duplicates Z: 18 18.688 1.929 0.757 0.828 0.882 0.706 CB 1.141 18 residues pruned to eliminate duplicates Z: 19 19.242 1.895 0.808 0.807 0.944 0.500 CB 1.073 18 residues pruned to eliminate duplicates Z: 9 11.018 2.014 0.242 0.848 1.000 0.875 CB 1.156 11 residues pruned to eliminate duplicates Z: 20 22.646 2.044 0.421 0.915 1.000 0.895 CA 1.265 19 residues pruned to eliminate duplicates Z: 20 17.654 1.991 0.120 0.917 1.000 0.895 CA 1.283 20 residues pruned to eliminate duplicates Z: 18 16.668 1.907 0.458 0.721 1.000 0.765 CA 1.190 18 residues pruned to eliminate duplicates Z: 19 26.478 2.069 0.627 0.888 1.000 0.833 CA 1.335 20 residues pruned to eliminate duplicates Z: 18 27.462 2.108 0.717 0.882 0.941 0.647 CA 1.415 18 residues pruned to eliminate duplicates Z: 17 31.366 2.131 0.869 0.916 1.000 0.688 CA 1.390 19 residues pruned to eliminate duplicates Z: 17 29.536 2.170 0.789 0.910 0.938 0.625 CB 1.439 17 residues pruned to eliminate duplicates Z: 19 29.855 2.098 0.696 0.866 1.000 0.500 CA 1.448 19 residues pruned to eliminate duplicates Z: 20 27.534 2.058 0.760 0.845 0.947 0.684 CA 1.368 20 residues pruned to eliminate duplicates Z: 19 29.988 2.088 0.759 0.855 0.944 0.722 CB 1.504 19 residues pruned to eliminate duplicates Z: 13 24.896 2.162 0.637 0.834 1.000 0.667 CA 1.522 13 residues pruned to eliminate duplicates Z: 19 29.906 2.100 0.825 0.848 1.000 0.722 CA 1.365 17 residues pruned to eliminate duplicates Z: 17 33.452 2.098 1.070 0.919 1.000 0.375 CA 1.357 18 residues pruned to eliminate duplicates Z: 20 32.236 2.006 0.957 0.888 1.000 0.474 CA 1.357 20 residues pruned to eliminate duplicates Z: 18 34.893 2.137 0.921 0.899 1.000 0.706 CB 1.474 18 residues pruned to eliminate duplicates Z: 19 15.221 1.797 0.742 0.620 0.778 0.444 CA 1.315 18 residues pruned to eliminate duplicates Z: 13 25.988 2.011 1.295 0.899 1.000 0.667 CA 1.162 14 residues pruned to eliminate duplicates Z: 10 17.086 1.978 0.494 0.824 1.000 0.556 CA 1.456 9 residues pruned to eliminate duplicates Z: 9 15.019 1.946 0.333 0.881 1.000 0.625 CA 1.482 9 residues pruned to eliminate duplicates Z: 8 12.540 1.962 0.610 0.623 0.857 0.429 CB 1.559 8 residues pruned to eliminate duplicates Z: 10 12.321 1.718 0.309 0.884 1.000 0.667 CA 1.320 10 residues pruned to eliminate duplicates Z: 11 11.494 1.850 0.337 0.814 0.800 0.600 CB 1.398 11 residues pruned to eliminate duplicates Z: 10 16.472 1.992 0.416 0.897 0.889 0.556 CA 1.567 10 residues pruned to eliminate duplicates Z: 10 10.234 1.649 0.335 0.732 1.000 0.889 CB 1.259 10 residues pruned to eliminate duplicates Z: 12 10.008 1.845 0.287 0.710 0.818 0.455 CB 1.283 11 residues pruned to eliminate duplicates Z: 6 3.678 1.528 0.513 0.463 0.800 0.400 CB 0.924 Z: 12 5.557 1.671 0.649 0.346 0.636 0.364 CB 1.130 18 residues pruned to eliminate duplicates Z: 16 8.018 1.656 0.271 0.464 0.867 0.400 CB 1.178 16 residues pruned to eliminate duplicates Z: 26 11.392 1.800 0.484 0.431 0.760 0.320 CB 1.205 31 residues pruned to eliminate duplicates Z: 6 3.025 1.271 0.342 0.582 1.000 0.800 CB 0.733 6 residues pruned to eliminate duplicates Z: 12 5.925 1.690 0.348 0.378 0.909 0.545 CB 0.983 12 residues pruned to eliminate duplicates Z: 16 10.819 1.905 0.694 0.532 0.800 0.467 CB 1.048 15 residues pruned to eliminate duplicates Z: 14 13.015 1.809 0.717 0.640 0.846 0.538 CB 1.204 14 residues pruned to eliminate duplicates Z: 12 11.847 1.949 0.174 0.767 0.909 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 14 15.483 1.875 0.424 0.760 0.923 0.769 CA 1.383 14 residues pruned to eliminate duplicates Z: 10 18.081 2.001 0.677 0.852 1.000 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 17.599 1.949 0.932 0.878 1.000 0.778 CB 1.131 10 residues pruned to eliminate duplicates Z: 8 20.310 2.157 0.759 0.867 0.857 0.857 CB 1.727 8 residues pruned to eliminate duplicates Z: 11 10.218 1.846 0.627 0.580 0.800 0.400 CB 1.245 11 residues pruned to eliminate duplicates Z: 11 10.848 1.830 0.723 0.527 0.800 0.400 CB 1.324 11 residues pruned to eliminate duplicates Z: 9 9.719 1.939 1.208 0.594 0.625 0.500 CB 1.174 9 residues pruned to eliminate duplicates Z: 9 11.500 1.862 0.745 0.643 0.750 0.500 CA 1.460 9 residues pruned to eliminate duplicates Z: 10 12.491 2.015 0.615 0.476 0.889 0.667 CA 1.474 10 residues pruned to eliminate duplicates Z: 9 10.669 2.102 0.523 0.529 0.750 0.625 CA 1.527 9 residues pruned to eliminate duplicates Z: 9 15.208 2.106 0.709 0.605 0.875 0.500 CB 1.546 9 residues pruned to eliminate duplicates Z: 10 11.360 1.985 0.537 0.443 0.889 0.444 CA 1.481 10 residues pruned to eliminate duplicates Z: 10 12.107 1.940 0.629 0.436 1.000 0.333 CB 1.363 10 residues pruned to eliminate duplicates Z: 10 12.373 1.997 0.714 0.447 0.889 0.556 CB 1.431 10 residues pruned to eliminate duplicates Z: 8 9.884 1.846 0.481 0.708 0.857 0.714 CA 1.319 8 residues pruned to eliminate duplicates Z: 11 10.073 1.835 0.467 0.498 0.900 0.400 CB 1.318 11 residues pruned to eliminate duplicates Z: 13 10.816 1.901 0.326 0.471 1.000 0.750 CB 1.275 13 residues pruned to eliminate duplicates Z: 13 10.021 1.961 0.337 0.397 1.000 0.750 CB 1.230 13 residues pruned to eliminate duplicates Z: 6 3.215 1.560 0.209 0.332 0.800 0.400 CB 1.145 6 residues pruned to eliminate duplicates Z: 13 8.764 1.788 0.765 0.453 0.750 0.500 CB 1.122 13 residues pruned to eliminate duplicates Z: 13 7.751 1.908 0.433 0.313 0.917 0.583 CB 1.098 13 residues pruned to eliminate duplicates Z: 13 8.771 1.925 0.510 0.340 0.917 0.667 CB 1.130 13 residues pruned to eliminate duplicates Z: 13 8.731 1.905 0.606 0.357 0.917 0.667 CB 1.048 13 residues pruned to eliminate duplicates Z: 23 16.941 1.982 0.353 0.492 0.909 0.545 CB 1.493 23 residues pruned to eliminate duplicates Z: 23 17.231 1.994 0.382 0.497 0.909 0.545 CB 1.470 23 residues pruned to eliminate duplicates Z: 22 15.880 1.998 0.393 0.453 0.857 0.524 CB 1.524 22 residues pruned to eliminate duplicates Z: 22 21.264 1.968 0.602 0.490 1.000 0.619 CB 1.487 23 residues pruned to eliminate duplicates Z: 11 17.103 2.062 0.475 0.806 0.900 0.900 CB 1.513 11 residues pruned to eliminate duplicates Z: 21 16.073 1.980 0.441 0.420 0.900 0.550 CB 1.521 21 residues pruned to eliminate duplicates Z: 21 17.664 1.999 0.349 0.480 0.900 0.600 CA 1.661 21 residues pruned to eliminate duplicates Z: 18 17.110 2.022 0.438 0.523 0.882 0.471 CB 1.580 18 residues pruned to eliminate duplicates Z: 21 19.344 2.041 0.387 0.555 0.950 0.750 CB 1.525 21 residues pruned to eliminate duplicates Z: 22 14.188 1.917 0.337 0.410 0.905 0.524 CB 1.468 22 residues pruned to eliminate duplicates Z: 23 17.679 2.003 0.371 0.480 0.909 0.636 CB 1.541 23 residues pruned to eliminate duplicates Z: 23 15.604 1.978 0.331 0.484 0.909 0.591 CB 1.412 23 residues pruned to eliminate duplicates Z: 24 15.927 1.949 0.442 0.487 0.870 0.522 CB 1.377 24 residues pruned to eliminate duplicates Z: 23 16.545 1.844 0.650 0.500 0.864 0.545 CB 1.342 23 residues pruned to eliminate duplicates Z: 8 2.463 1.493 0.754 0.309 0.857 0.000 CB 0.513 Z: 6 3.541 1.305 0.720 0.427 1.000 0.600 N 0.761 6 residues pruned to eliminate duplicates Z: 6 3.147 1.687 0.708 0.271 0.800 0.600 CA 0.792 6 residues pruned to eliminate duplicates Z: 6 3.162 1.552 1.073 0.266 0.800 0.400 CA 0.717 6 residues pruned to eliminate duplicates Z: 6 5.598 1.405 1.486 0.276 1.000 0.600 CA 0.923 5 residues pruned to eliminate duplicates Z: 8 7.377 1.598 0.443 0.552 1.000 0.714 CB 1.150 Z: 7 5.710 1.919 0.143 0.371 0.833 0.500 CA 1.464 8 residues pruned to eliminate duplicates Z: 11 3.365 1.523 0.450 0.283 0.800 0.400 CB 0.769 11 residues pruned to eliminate duplicates Z: 10 7.062 1.818 0.240 0.532 1.000 0.556 CB 1.011 8 residues pruned to eliminate duplicates Z: 12 5.247 1.796 0.318 0.659 0.727 0.636 CB 0.793 22 residues pruned to eliminate duplicates Z: 8 6.142 1.999 0.169 0.722 0.857 0.571 CB 0.948 8 residues pruned to eliminate duplicates Z: 13 7.300 1.809 0.379 0.565 0.667 0.333 CB 1.190 13 residues pruned to eliminate duplicates Z: 6 2.569 1.765 0.693 0.478 0.600 0.400 CB 0.656 6 residues pruned to eliminate duplicates Z: 7 4.167 1.902 0.489 0.474 0.667 0.333 CB 0.925 7 residues pruned to eliminate duplicates Z: 8 5.526 1.838 0.710 0.526 0.714 0.429 CB 0.906 9 residues pruned to eliminate duplicates Z: 8 4.103 1.951 0.310 0.563 0.714 0.429 CB 0.799 16 residues pruned to eliminate duplicates Z: 12 9.558 1.881 0.519 0.335 0.818 0.545 CA 1.476 16 residues pruned to eliminate duplicates Z: 6 9.287 1.848 0.795 0.404 1.000 0.600 CA 1.385 6 residues pruned to eliminate duplicates Z: 11 6.674 1.917 0.473 0.209 0.800 0.400 N 1.318 11 residues pruned to eliminate duplicates Z: 12 5.880 1.895 0.318 0.160 0.727 0.182 N 1.480 12 residues pruned to eliminate duplicates Z: 14 6.801 1.956 0.284 0.211 0.769 0.308 CA 1.374 14 residues pruned to eliminate duplicates Z: 8 5.888 2.098 0.341 0.241 0.857 0.286 CA 1.246 8 residues pruned to eliminate duplicates Z: 12 7.352 1.887 0.252 0.173 1.000 0.364 N 1.392 12 residues pruned to eliminate duplicates Z: 15 8.716 1.947 0.360 0.211 0.929 0.357 CB 1.333 15 residues pruned to eliminate duplicates Z: 16 9.294 1.886 0.483 0.262 0.867 0.600 CB 1.300 16 residues pruned to eliminate duplicates Z: 15 10.668 1.957 0.447 0.275 1.000 0.429 N 1.300 15 residues pruned to eliminate duplicates Z: 6 6.166 1.934 0.336 0.382 1.000 0.200 CB 1.210 294 residues left after pruning, divided into chains as follows: A: 13 B: 7 C: 6 D: 8 E: 8 F: 8 G: 11 H: 17 I: 20 J: 34 K: 8 L: 6 M: 17 N: 18 O: 12 P: 16 Q: 8 R: 22 S: 8 T: 13 U: 28 V: 6 CC for partial structure against native data = 23.55 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.435, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.562, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.558, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3179 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 607 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.982 2.014 0.258 0.789 1.000 0.800 CB 1.257 B: 12 16.660 1.885 0.525 0.827 0.909 0.545 CA 1.449 C: 7 10.368 2.235 0.000 0.782 1.000 0.500 CB 1.477 7 residues pruned to eliminate duplicates D: 6 6.320 1.653 0.574 0.604 1.000 0.600 CB 0.984 E: 12 13.727 1.864 0.337 0.861 1.000 0.727 CA 1.220 12 residues pruned to eliminate duplicates F: 18 27.692 2.011 0.538 0.892 1.000 0.882 CB 1.561 G: 10 17.239 1.847 0.607 0.880 0.889 0.778 N 1.579 H: 9 6.892 1.950 0.592 0.522 0.750 0.375 CB 1.024 I: 9 15.026 1.969 0.472 0.853 1.000 0.500 CB 1.355 J: 12 16.249 1.919 0.430 0.849 0.909 0.818 CA 1.455 12 residues pruned to eliminate duplicates K: 7 12.338 1.970 0.948 0.762 0.833 0.667 CB 1.249 7 residues pruned to eliminate duplicates L: 14 15.540 1.838 0.945 0.809 0.846 0.462 CB 1.088 M: 12 15.269 1.915 0.586 0.764 1.000 0.727 CA 1.199 11 residues pruned to eliminate duplicates N: 12 10.341 1.943 0.258 0.691 0.818 0.545 CB 1.309 12 residues pruned to eliminate duplicates O: 19 31.335 2.021 0.742 0.917 1.000 0.667 CB 1.480 18 residues pruned to eliminate duplicates P: 11 12.153 2.022 0.324 0.840 1.000 0.900 CB 1.071 Q: 12 18.859 1.779 0.736 0.844 0.909 0.636 CB 1.507 10 residues pruned to eliminate duplicates R: 13 19.117 2.006 0.262 0.877 1.000 0.917 CB 1.583 13 residues pruned to eliminate duplicates S: 9 17.704 1.974 1.012 0.822 0.875 0.750 CB 1.363 T: 20 28.474 1.939 0.569 0.905 0.947 0.947 CB 1.613 20 residues pruned to eliminate duplicates U: 8 9.864 1.821 0.242 0.688 1.000 0.714 CA 1.388 V: 19 27.953 1.953 0.625 0.889 1.000 0.833 CB 1.494 20 residues pruned to eliminate duplicates W: 19 26.690 1.969 0.462 0.872 1.000 0.833 CB 1.593 18 residues pruned to eliminate duplicates X: 18 31.501 2.072 0.821 0.908 1.000 0.765 CB 1.438 18 residues pruned to eliminate duplicates Y: 8 14.835 2.075 0.469 0.759 1.000 0.429 CA 1.462 8 residues pruned to eliminate duplicates Z: 16 20.731 1.964 0.781 0.799 1.000 0.600 CA 1.178 14 residues pruned to eliminate duplicates Z: 14 23.296 2.007 0.533 0.905 1.000 1.000 CA 1.495 14 residues pruned to eliminate duplicates Z: 12 8.920 1.934 0.349 0.386 1.000 0.545 CB 1.163 Z: 18 24.719 2.058 0.407 0.930 1.000 0.765 CA 1.448 Z: 16 8.419 1.848 0.332 0.339 0.800 0.533 CB 1.315 Z: 6 7.984 1.746 0.234 0.737 1.000 1.000 N 1.340 Z: 11 11.606 1.829 0.472 0.904 1.000 0.900 CB 0.971 11 residues pruned to eliminate duplicates Z: 6 6.820 1.635 0.824 0.596 0.800 0.600 CB 1.166 Z: 7 8.225 2.024 0.181 0.685 0.833 0.667 CB 1.423 Z: 6 7.313 1.926 0.727 0.297 0.800 0.800 CB 1.543 Z: 20 19.000 2.024 0.314 0.895 0.947 0.789 CA 1.239 20 residues pruned to eliminate duplicates Z: 12 14.953 1.869 0.264 0.801 1.000 0.818 CA 1.467 12 residues pruned to eliminate duplicates Z: 12 14.996 2.030 0.326 0.825 1.000 1.000 CB 1.268 11 residues pruned to eliminate duplicates Z: 10 15.059 2.099 0.418 0.856 1.000 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 10 14.042 2.019 0.142 0.914 1.000 0.889 CB 1.435 10 residues pruned to eliminate duplicates Z: 10 15.003 2.016 0.568 0.865 0.889 0.556 CB 1.303 10 residues pruned to eliminate duplicates Z: 7 9.535 1.963 0.300 0.724 0.833 0.833 CB 1.495 Z: 19 32.903 2.003 1.197 0.907 1.000 0.667 CB 1.253 18 residues pruned to eliminate duplicates Z: 8 4.523 1.837 0.607 0.815 1.000 0.714 CB 0.440 Z: 11 11.118 1.975 0.157 0.834 1.000 0.900 CB 1.153 11 residues pruned to eliminate duplicates Z: 13 7.959 1.864 0.164 0.449 0.833 0.667 CB 1.338 13 residues pruned to eliminate duplicates Z: 6 2.911 1.496 0.281 0.477 0.800 0.400 CB 0.869 Z: 19 32.748 2.032 0.991 0.920 1.000 0.500 CB 1.343 19 residues pruned to eliminate duplicates Z: 23 12.791 1.938 0.375 0.402 0.864 0.500 CB 1.313 26 residues pruned to eliminate duplicates Z: 12 11.840 1.624 0.393 0.792 0.909 0.636 N 1.343 12 residues pruned to eliminate duplicates Z: 9 11.901 2.173 0.084 0.840 0.875 0.875 CB 1.524 9 residues pruned to eliminate duplicates Z: 12 16.955 1.955 0.684 0.856 1.000 0.727 CB 1.146 11 residues pruned to eliminate duplicates Z: 9 14.456 1.929 0.601 0.851 1.000 0.750 CB 1.225 9 residues pruned to eliminate duplicates Z: 14 20.699 1.969 0.771 0.888 0.846 0.692 CB 1.402 14 residues pruned to eliminate duplicates Z: 13 11.482 1.822 0.987 0.830 1.000 0.500 CB 0.688 13 residues pruned to eliminate duplicates Z: 17 6.871 1.814 0.344 0.384 0.812 0.500 CB 0.981 22 residues pruned to eliminate duplicates Z: 10 9.208 1.762 0.386 0.797 0.778 0.444 CB 1.246 10 residues pruned to eliminate duplicates Z: 20 18.956 1.941 0.588 0.835 0.895 0.842 CA 1.181 20 residues pruned to eliminate duplicates Z: 6 7.428 1.817 0.339 0.810 0.800 0.600 CA 1.302 6 residues pruned to eliminate duplicates Z: 13 8.974 1.883 0.263 0.374 1.000 0.667 CB 1.247 13 residues pruned to eliminate duplicates Z: 13 11.931 1.830 0.632 0.874 0.917 0.750 CB 0.915 13 residues pruned to eliminate duplicates Z: 8 9.765 1.820 0.043 0.804 1.000 0.857 N 1.492 7 residues pruned to eliminate duplicates Z: 7 5.509 1.969 0.378 0.639 0.667 0.500 CB 1.091 7 residues pruned to eliminate duplicates Z: 16 15.959 1.876 0.692 0.794 0.800 0.533 CA 1.254 16 residues pruned to eliminate duplicates Z: 8 12.347 1.896 0.538 0.809 1.000 0.857 CA 1.223 8 residues pruned to eliminate duplicates Z: 20 19.492 2.008 0.399 0.922 0.947 0.789 CA 1.182 20 residues pruned to eliminate duplicates Z: 16 4.577 1.700 0.168 0.382 0.667 0.400 CB 1.012 8 residues pruned to eliminate duplicates Z: 19 31.771 1.988 0.844 0.900 1.000 0.889 CB 1.459 19 residues pruned to eliminate duplicates Z: 6 7.525 1.682 0.419 0.732 1.000 0.600 CA 1.145 Z: 11 14.589 1.818 0.602 0.817 1.000 0.900 CB 1.203 11 residues pruned to eliminate duplicates Z: 10 15.580 1.774 0.591 0.899 1.000 0.889 CB 1.315 9 residues pruned to eliminate duplicates Z: 16 19.960 1.927 0.496 0.854 1.000 0.933 CA 1.320 16 residues pruned to eliminate duplicates Z: 6 2.784 1.828 0.139 0.419 0.600 0.600 CB 1.085 6 residues pruned to eliminate duplicates Z: 10 15.923 1.902 0.464 0.886 0.889 0.778 CB 1.547 10 residues pruned to eliminate duplicates Z: 17 27.081 2.033 0.566 0.893 1.000 0.625 CB 1.527 17 residues pruned to eliminate duplicates Z: 10 8.998 1.922 0.044 0.847 1.000 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 9 5.230 1.488 0.484 0.390 0.750 0.500 N 1.255 5 residues pruned to eliminate duplicates Z: 6 3.963 1.660 0.732 0.299 0.600 0.400 CB 1.285 Z: 9 12.992 2.015 0.183 0.840 1.000 0.750 CA 1.438 9 residues pruned to eliminate duplicates Z: 11 13.363 1.984 0.142 0.854 1.000 0.800 CA 1.377 11 residues pruned to eliminate duplicates Z: 11 20.272 2.082 0.454 0.862 1.000 0.800 CA 1.554 11 residues pruned to eliminate duplicates Z: 8 4.780 1.598 0.443 0.475 1.000 0.286 N 0.804 Z: 11 12.407 2.024 0.287 0.769 0.900 0.700 CB 1.319 11 residues pruned to eliminate duplicates Z: 20 7.343 1.767 0.336 0.380 0.737 0.632 CB 1.100 20 residues pruned to eliminate duplicates Z: 10 8.258 1.797 0.327 0.507 0.778 0.667 N 1.475 9 residues pruned to eliminate duplicates Z: 11 13.084 1.683 0.393 0.882 1.000 0.900 CB 1.277 10 residues pruned to eliminate duplicates Z: 19 30.116 2.044 0.946 0.877 1.000 0.500 CB 1.296 19 residues pruned to eliminate duplicates Z: 10 7.571 1.835 0.646 0.525 1.000 0.667 CB 0.815 Z: 7 4.964 1.794 0.255 0.271 0.833 0.833 CB 1.401 Z: 10 5.504 1.878 0.172 0.322 0.778 0.333 N 1.304 10 residues pruned to eliminate duplicates Z: 13 6.812 1.630 0.259 0.329 1.000 0.583 CB 1.156 Z: 16 17.141 1.980 0.522 0.814 0.867 0.667 CA 1.290 16 residues pruned to eliminate duplicates Z: 7 2.688 1.820 0.140 0.453 0.500 0.500 CB 1.110 7 residues pruned to eliminate duplicates Z: 16 17.163 1.872 1.003 0.744 0.800 0.533 CA 1.187 16 residues pruned to eliminate duplicates Z: 11 15.685 1.828 0.574 0.828 0.900 0.700 CA 1.442 11 residues pruned to eliminate duplicates Z: 9 16.359 1.937 0.354 0.874 1.000 0.875 CB 1.605 9 residues pruned to eliminate duplicates Z: 10 5.372 1.852 0.320 0.486 0.778 0.667 CB 0.955 10 residues pruned to eliminate duplicates Z: 9 5.473 1.609 0.735 0.793 0.875 0.625 CB 0.613 9 residues pruned to eliminate duplicates Z: 11 11.896 1.953 0.530 0.771 0.900 0.500 CB 1.101 11 residues pruned to eliminate duplicates Z: 7 5.821 1.706 0.769 0.387 0.833 0.500 CA 1.066 Z: 7 2.214 1.805 0.174 0.153 0.833 0.333 CB 0.783 Z: 13 4.755 1.753 0.319 0.299 0.750 0.333 CB 0.991 6 residues pruned to eliminate duplicates Z: 14 16.419 1.809 0.417 0.898 1.000 0.923 CB 1.272 14 residues pruned to eliminate duplicates Z: 6 3.300 1.399 0.796 0.293 0.800 0.400 CB 0.926 Z: 19 26.768 2.028 0.724 0.881 0.944 0.667 CB 1.384 19 residues pruned to eliminate duplicates Z: 16 16.453 1.862 0.841 0.752 0.867 0.600 CA 1.142 16 residues pruned to eliminate duplicates Z: 6 2.615 1.547 0.040 0.392 0.800 0.400 CB 1.019 Z: 9 5.670 1.712 0.264 0.567 0.875 0.500 CB 0.992 Z: 6 3.040 1.827 0.039 0.496 0.800 0.600 CB 0.899 Z: 11 12.691 1.942 0.519 0.880 1.000 0.600 CB 0.986 11 residues pruned to eliminate duplicates Z: 14 9.845 1.810 0.132 0.804 0.923 0.846 CB 1.107 14 residues pruned to eliminate duplicates Z: 7 4.668 1.402 0.093 0.752 1.000 0.833 CB 0.994 Z: 8 5.735 1.765 0.824 0.207 0.714 0.429 N 1.333 Z: 9 14.508 1.946 0.665 0.824 1.000 0.750 CB 1.196 9 residues pruned to eliminate duplicates Z: 7 7.543 1.531 0.491 0.752 0.833 0.667 O 1.294 Z: 8 5.763 1.497 0.362 0.588 0.857 0.429 O 1.146 9 residues pruned to eliminate duplicates Z: 12 4.970 1.776 0.228 0.467 0.818 0.727 CB 0.869 Z: 17 21.288 2.076 0.352 0.904 1.000 0.938 CA 1.351 17 residues pruned to eliminate duplicates Z: 11 11.436 1.764 0.436 0.880 0.800 0.800 CB 1.293 11 residues pruned to eliminate duplicates Z: 9 4.150 1.524 0.107 0.567 0.875 0.625 CB 0.932 Z: 9 15.734 1.899 0.786 0.914 1.000 0.625 CB 1.159 10 residues pruned to eliminate duplicates Z: 9 8.799 1.843 0.177 0.740 0.875 0.625 CB 1.322 7 residues pruned to eliminate duplicates Z: 11 7.589 1.946 0.365 0.349 0.900 0.500 CB 1.181 11 residues pruned to eliminate duplicates Z: 8 6.497 1.704 0.175 0.533 1.000 0.857 CA 1.187 6 residues pruned to eliminate duplicates 6 1.945 1.087 0.381 0.777 0.800 0.600 CB 0.567 ? Z: 14 13.057 1.865 0.670 0.854 0.923 0.769 CB 0.930 14 residues pruned to eliminate duplicates Z: 11 13.410 1.826 0.573 0.570 1.000 0.700 CA 1.380 11 residues pruned to eliminate duplicates Z: 8 5.219 1.636 0.376 0.565 0.857 0.429 CB 0.961 Z: 6 7.762 1.736 0.425 0.775 1.000 0.600 CA 1.100 6 residues pruned to eliminate duplicates Z: 10 15.493 1.909 0.549 0.726 1.000 0.667 CB 1.425 10 residues pruned to eliminate duplicates 6 1.125 1.427 0.015 0.297 0.600 0.400 CB 0.726 ? Z: 7 4.582 1.815 0.213 0.388 0.833 0.500 N 1.148 7 residues pruned to eliminate duplicates Z: 20 17.276 1.945 0.224 0.888 1.000 0.895 CA 1.199 20 residues pruned to eliminate duplicates Z: 10 6.565 1.603 0.281 0.539 0.778 0.556 C 1.319 Z: 11 9.184 1.818 0.264 0.865 1.000 0.900 CB 0.926 11 residues pruned to eliminate duplicates Z: 20 35.081 2.037 1.067 0.894 1.000 0.579 CA 1.371 20 residues pruned to eliminate duplicates Z: 8 7.958 1.656 0.314 0.834 0.857 0.714 N 1.209 Z: 18 33.291 2.028 0.888 0.928 1.000 0.765 CB 1.477 18 residues pruned to eliminate duplicates Z: 9 9.409 1.678 0.541 0.777 0.875 0.625 N 1.151 9 residues pruned to eliminate duplicates Z: 9 6.578 1.932 -0.222 0.911 1.000 1.000 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 5.397 1.460 0.591 0.384 1.000 0.800 N 1.175 Z: 12 3.304 1.508 0.179 0.345 0.727 0.273 CB 0.911 6 residues pruned to eliminate duplicates Z: 7 2.600 1.335 0.641 0.452 0.667 0.333 CB 0.763 Z: 6 7.494 1.661 0.472 0.712 1.000 0.800 CB 1.131 6 residues pruned to eliminate duplicates Z: 20 9.699 1.878 0.206 0.396 0.842 0.474 CB 1.302 11 residues pruned to eliminate duplicates Z: 6 3.378 1.638 0.156 0.679 0.800 0.800 CB 0.846 Z: 8 4.241 1.522 0.511 0.361 0.714 0.286 CA 1.134 Z: 12 8.985 1.670 0.293 0.806 1.000 0.818 CB 0.960 11 residues pruned to eliminate duplicates Z: 12 3.638 1.356 0.174 0.281 0.909 0.364 CB 0.971 Z: 11 15.701 1.959 0.491 0.764 1.000 0.800 CB 1.345 11 residues pruned to eliminate duplicates Z: 13 17.114 1.856 0.407 0.884 1.000 0.750 CA 1.367 13 residues pruned to eliminate duplicates Z: 17 17.386 1.893 0.802 0.760 0.938 0.562 CB 1.079 16 residues pruned to eliminate duplicates Z: 9 5.390 1.653 0.321 0.482 0.750 0.625 CB 1.186 Z: 8 3.663 1.718 0.657 0.738 0.857 0.429 CB 0.458 Z: 19 25.604 1.905 0.884 0.880 0.944 0.444 CB 1.290 19 residues pruned to eliminate duplicates Z: 6 3.215 1.366 0.490 0.428 1.000 0.800 CB 0.761 Z: 39 20.406 1.862 0.486 0.588 0.868 0.763 CB 1.267 41 residues pruned to eliminate duplicates Z: 16 13.762 1.829 0.600 0.806 0.867 0.600 CA 1.072 16 residues pruned to eliminate duplicates Z: 10 14.984 1.706 0.908 0.640 1.000 0.556 CB 1.346 10 residues pruned to eliminate duplicates Z: 9 7.968 1.824 0.563 0.796 0.875 0.750 CB 0.871 9 residues pruned to eliminate duplicates Z: 8 4.212 1.834 -0.149 0.801 1.000 0.857 CB 0.784 Z: 7 3.287 1.505 -0.051 0.510 0.833 0.500 CB 1.116 9 1.542 1.233 0.162 0.253 0.625 0.125 CB 0.808 ? Z: 19 29.118 2.050 0.806 0.892 1.000 0.500 CA 1.332 19 residues pruned to eliminate duplicates Z: 6 8.644 1.942 0.294 0.605 1.000 0.600 N 1.392 6 1.881 1.184 0.327 0.355 1.000 0.400 N 0.626 ? Z: 6 5.724 1.430 0.610 0.507 1.000 0.600 CB 1.105 Z: 11 9.742 1.954 0.443 0.564 0.900 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 10 19.673 1.767 0.972 0.865 1.000 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 16 11.170 2.092 0.352 0.414 0.867 0.533 CB 1.287 18 residues pruned to eliminate duplicates Z: 8 6.626 1.852 -0.066 0.783 0.857 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 8 3.511 1.415 0.689 0.394 0.571 0.571 CB 1.087 Z: 11 5.419 1.529 0.468 0.499 0.700 0.600 CB 1.092 8 residues pruned to eliminate duplicates Z: 8 3.358 1.311 0.471 0.469 0.714 0.286 O 0.951 Z: 9 4.508 1.606 0.605 0.402 0.750 0.500 N 0.914 9 residues pruned to eliminate duplicates Z: 11 8.769 1.952 0.236 0.704 0.900 0.600 CB 1.061 11 residues pruned to eliminate duplicates Z: 13 3.015 1.578 0.163 0.295 0.583 0.250 CB 1.023 8 residues pruned to eliminate duplicates Z: 16 21.867 1.963 0.825 0.856 1.000 0.667 CA 1.162 16 residues pruned to eliminate duplicates Z: 11 11.434 1.643 0.344 0.838 1.000 0.800 CB 1.224 6 residues pruned to eliminate duplicates Z: 6 6.016 1.368 0.458 0.864 1.000 1.000 CA 0.989 Z: 6 2.131 1.444 0.633 0.296 0.800 0.400 N 0.635 Z: 8 4.025 1.626 0.009 0.833 0.857 0.714 CB 0.811 11 residues pruned to eliminate duplicates Z: 6 2.064 1.328 0.450 0.322 0.800 0.400 CB 0.729 Z: 11 7.188 1.711 0.531 0.801 0.800 0.600 CB 0.833 11 residues pruned to eliminate duplicates Z: 6 3.985 1.347 1.139 0.436 0.800 0.600 CB 0.826 Z: 10 15.842 1.827 0.550 0.864 1.000 0.778 CB 1.367 9 residues pruned to eliminate duplicates 6 1.313 1.252 0.506 0.295 0.800 0.400 CB 0.490 ? Z: 15 10.306 1.866 0.368 0.525 0.857 0.571 CB 1.229 Z: 14 13.264 1.842 0.490 0.845 0.923 0.769 CB 1.079 14 residues pruned to eliminate duplicates Z: 6 4.044 1.372 0.824 0.629 0.800 0.400 CA 0.800 Z: 12 14.614 1.828 0.359 0.827 0.909 0.636 CB 1.470 12 residues pruned to eliminate duplicates Z: 13 7.707 1.826 0.285 0.457 0.833 0.750 CA 1.189 13 residues pruned to eliminate duplicates Z: 7 4.711 1.443 0.867 0.247 0.833 0.500 C 1.147 Z: 8 2.922 1.613 -0.184 0.374 0.714 0.714 CB 1.344 8 residues pruned to eliminate duplicates Z: 10 9.962 2.043 0.219 0.739 0.889 0.778 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 2.108 1.457 0.038 0.641 0.800 0.800 C 0.683 Z: 6 8.662 1.587 0.901 0.760 1.000 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 2.525 1.524 0.564 0.168 0.600 0.200 CB 1.182 Z: 7 2.091 1.416 0.923 0.243 0.500 0.333 N 0.844 Z: 16 14.964 1.836 0.358 0.930 1.000 1.000 CB 1.084 16 residues pruned to eliminate duplicates Z: 8 4.558 1.703 0.511 0.437 0.714 0.571 CB 1.000 Z: 9 3.161 1.541 0.783 0.212 0.500 0.500 CA 1.142 9 residues pruned to eliminate duplicates Z: 16 3.923 1.624 0.207 0.203 0.867 0.467 CB 0.849 Z: 13 9.595 1.726 0.133 0.786 0.833 0.500 CA 1.321 13 residues pruned to eliminate duplicates Z: 22 12.612 1.861 0.541 0.447 0.857 0.476 CB 1.182 22 residues pruned to eliminate duplicates Z: 7 5.517 1.317 0.657 0.776 0.833 0.667 CA 0.970 Z: 11 5.652 1.491 0.506 0.455 0.800 0.600 N 1.042 Z: 10 6.126 1.641 0.402 0.614 0.667 0.333 CB 1.196 10 residues pruned to eliminate duplicates Z: 9 8.461 1.771 0.646 0.342 1.000 0.500 CB 1.219 10 residues pruned to eliminate duplicates 8 1.906 1.318 0.543 0.306 0.714 0.571 CB 0.615 ? Z: 7 2.708 1.468 0.441 0.250 1.000 0.833 CB 0.697 8 1.243 1.316 0.290 0.201 0.857 0.286 CB 0.461 ? Z: 7 6.129 1.753 0.118 0.493 1.000 0.833 CA 1.287 6 residues pruned to eliminate duplicates Z: 11 5.955 1.555 0.542 0.387 0.900 0.600 CB 0.984 Z: 6 3.822 1.564 0.118 0.754 1.000 0.600 CB 0.779 6 1.523 1.814 -0.157 0.196 0.800 0.200 CB 0.800 ? Z: 6 3.695 1.752 0.898 0.714 1.000 0.600 CB 0.409 Z: 18 22.530 1.911 0.947 0.790 0.882 0.647 CA 1.290 18 residues pruned to eliminate duplicates Z: 9 4.060 1.410 0.334 0.523 0.875 0.375 N 0.853 6 residues pruned to eliminate duplicates Z: 8 5.157 1.648 0.369 0.563 0.714 0.429 CA 1.138 8 residues pruned to eliminate duplicates Z: 11 3.894 1.595 0.361 0.351 0.800 0.400 CB 0.833 Z: 15 4.685 1.824 -0.083 0.241 0.786 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 7 2.513 1.445 0.033 0.425 0.833 0.667 C 0.891 Z: 11 6.371 1.761 0.353 0.301 0.900 0.400 CB 1.173 Z: 6 2.751 1.332 0.639 0.423 0.600 0.600 C 1.018 Z: 6 3.803 1.452 0.211 0.662 1.000 1.000 CB 0.832 5 residues pruned to eliminate duplicates Z: 9 2.748 1.444 0.471 0.391 0.750 0.500 CB 0.684 Z: 8 4.102 1.277 0.312 0.594 0.857 0.714 O 0.987 Z: 8 2.967 1.398 0.585 0.319 0.714 0.429 CB 0.865 Using tripeptides from previous cycle as seeds Z: 13 14.685 1.997 0.489 0.660 0.833 0.417 CA 1.474 13 residues pruned to eliminate duplicates Z: 12 18.349 2.050 0.546 0.758 0.909 0.727 CB 1.526 12 residues pruned to eliminate duplicates Z: 12 15.338 1.904 0.478 0.785 0.909 0.636 CA 1.406 12 residues pruned to eliminate duplicates Z: 11 18.855 2.136 0.350 0.770 1.000 0.600 CB 1.627 11 residues pruned to eliminate duplicates Z: 13 14.647 2.007 0.276 0.687 0.917 0.750 CA 1.517 13 residues pruned to eliminate duplicates Z: 12 16.307 2.045 0.416 0.752 0.909 0.636 CB 1.492 12 residues pruned to eliminate duplicates Z: 12 18.278 1.947 0.406 0.870 1.000 0.727 CB 1.470 12 residues pruned to eliminate duplicates Z: 12 16.797 1.904 0.586 0.766 0.909 0.455 CB 1.457 12 residues pruned to eliminate duplicates Z: 15 14.015 1.850 0.737 0.647 0.857 0.571 CB 1.186 15 residues pruned to eliminate duplicates Z: 16 15.508 1.908 0.665 0.617 0.867 0.667 CB 1.303 12 residues pruned to eliminate duplicates Z: 14 18.563 1.912 0.465 0.809 1.000 0.692 CB 1.404 14 residues pruned to eliminate duplicates Z: 8 5.577 1.556 0.093 0.487 1.000 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 6 4.074 1.600 0.213 0.473 0.800 0.600 O 1.206 6 residues pruned to eliminate duplicates Z: 10 4.452 1.544 0.324 0.378 0.667 0.556 N 1.241 10 residues pruned to eliminate duplicates Z: 9 6.890 1.746 0.434 0.463 0.875 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 11 5.877 1.761 0.288 0.368 0.800 0.400 CB 1.180 8 residues pruned to eliminate duplicates Z: 8 5.455 1.490 0.974 0.777 0.714 0.571 N 0.768 Z: 9 4.750 1.433 0.697 0.636 0.750 0.375 N 0.811 8 residues pruned to eliminate duplicates Z: 7 4.118 1.360 0.944 0.510 0.833 0.167 N 0.756 7 residues pruned to eliminate duplicates Z: 8 2.698 1.425 0.777 0.284 0.571 0.000 N 0.899 8 residues pruned to eliminate duplicates Z: 13 11.150 1.734 0.563 0.639 0.917 0.500 CB 1.137 16 residues pruned to eliminate duplicates Z: 12 14.438 1.927 0.365 0.754 1.000 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 11 11.327 1.971 0.136 0.806 1.000 0.700 CB 1.224 11 residues pruned to eliminate duplicates Z: 10 6.995 2.023 0.134 0.584 0.778 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 11 12.894 2.040 0.557 0.654 0.800 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 16 11.117 1.888 0.515 0.450 0.867 0.400 CB 1.219 16 residues pruned to eliminate duplicates Z: 7 7.593 1.936 0.759 0.394 0.833 0.500 CA 1.222 7 residues pruned to eliminate duplicates Z: 6 9.626 1.985 0.997 0.543 0.800 0.400 CA 1.301 6 residues pruned to eliminate duplicates Z: 11 14.247 2.044 0.892 0.674 0.800 0.700 CA 1.240 11 residues pruned to eliminate duplicates Z: 13 4.480 1.707 0.053 0.450 0.667 0.333 CB 1.136 23 residues pruned to eliminate duplicates Z: 10 9.081 1.678 0.869 0.400 1.000 0.333 N 1.073 10 residues pruned to eliminate duplicates Z: 8 5.666 1.466 0.516 0.565 1.000 0.714 N 0.905 8 residues pruned to eliminate duplicates Z: 14 5.896 1.560 0.391 0.383 0.692 0.308 N 1.232 14 residues pruned to eliminate duplicates Z: 15 7.918 1.611 0.376 0.464 0.857 0.643 CA 1.156 15 residues pruned to eliminate duplicates Z: 12 10.810 1.755 0.332 0.598 1.000 0.545 CB 1.269 13 residues pruned to eliminate duplicates Z: 10 7.481 1.603 0.419 0.576 1.000 0.778 CA 1.019 7 residues pruned to eliminate duplicates Z: 11 6.709 1.622 0.325 0.701 0.800 0.500 CA 1.028 10 residues pruned to eliminate duplicates Z: 9 6.771 1.664 0.245 0.672 0.875 0.625 N 1.128 9 residues pruned to eliminate duplicates Z: 9 4.756 1.485 0.689 0.426 0.875 0.250 CB 0.828 7 residues pruned to eliminate duplicates Z: 14 9.559 1.524 0.629 0.673 0.846 0.538 CA 1.076 15 residues pruned to eliminate duplicates Z: 12 8.730 1.661 0.502 0.622 0.727 0.455 N 1.292 12 residues pruned to eliminate duplicates Z: 8 8.743 1.345 1.165 0.639 0.857 0.714 CB 1.163 8 residues pruned to eliminate duplicates Z: 19 24.633 2.039 0.582 0.806 0.944 0.778 CB 1.458 19 residues pruned to eliminate duplicates Z: 13 5.914 1.827 0.255 0.278 0.667 0.417 CA 1.435 13 residues pruned to eliminate duplicates Z: 20 22.736 2.016 0.536 0.728 0.947 0.579 CB 1.447 20 residues pruned to eliminate duplicates Z: 19 31.937 2.074 0.672 0.816 1.000 0.722 CB 1.650 19 residues pruned to eliminate duplicates Z: 21 25.301 2.011 0.539 0.728 0.950 0.650 N 1.567 21 residues pruned to eliminate duplicates Z: 19 35.324 2.030 0.911 0.844 1.000 0.667 CB 1.597 19 residues pruned to eliminate duplicates Z: 19 31.761 2.081 0.876 0.814 0.944 0.778 CB 1.545 19 residues pruned to eliminate duplicates Z: 19 28.662 2.070 0.644 0.821 0.944 0.611 CB 1.591 19 residues pruned to eliminate duplicates Z: 25 26.518 1.895 0.857 0.642 0.958 0.583 N 1.405 25 residues pruned to eliminate duplicates Z: 18 34.658 2.041 0.880 0.905 1.000 0.706 N 1.559 18 residues pruned to eliminate duplicates Z: 17 36.453 2.093 0.942 0.910 1.000 0.688 N 1.590 17 residues pruned to eliminate duplicates Z: 20 31.200 2.029 0.850 0.768 1.000 0.474 CB 1.504 20 residues pruned to eliminate duplicates Z: 18 33.248 2.054 1.024 0.868 1.000 0.588 CB 1.418 18 residues pruned to eliminate duplicates Z: 14 14.557 1.942 0.899 0.449 0.846 0.615 CB 1.364 14 residues pruned to eliminate duplicates Z: 11 13.373 1.923 0.597 0.576 0.900 0.600 CB 1.423 11 residues pruned to eliminate duplicates Z: 10 13.955 1.599 1.028 0.583 1.000 0.667 CA 1.324 10 residues pruned to eliminate duplicates Z: 17 37.670 2.079 1.141 0.897 1.000 0.688 N 1.515 18 residues pruned to eliminate duplicates Z: 19 33.033 1.987 0.911 0.880 1.000 0.611 CB 1.486 19 residues pruned to eliminate duplicates Z: 10 8.454 2.045 0.110 0.465 0.889 0.556 CA 1.447 10 residues pruned to eliminate duplicates Z: 18 9.030 2.112 0.150 0.414 0.824 0.529 CB 1.198 18 residues pruned to eliminate duplicates Z: 19 11.429 2.131 0.127 0.523 0.833 0.556 CB 1.315 19 residues pruned to eliminate duplicates Z: 14 7.037 2.003 0.039 0.387 0.692 0.538 CB 1.528 14 residues pruned to eliminate duplicates Z: 19 10.728 2.084 0.243 0.527 0.833 0.611 CB 1.140 19 residues pruned to eliminate duplicates Z: 22 8.974 1.894 0.318 0.503 0.667 0.571 CB 1.173 22 residues pruned to eliminate duplicates Z: 21 12.692 1.987 0.188 0.467 0.900 0.500 CB 1.381 28 residues pruned to eliminate duplicates Z: 7 5.284 1.697 0.524 0.145 0.833 0.167 CA 1.550 7 residues pruned to eliminate duplicates Z: 19 11.555 2.090 0.325 0.537 0.833 0.556 CB 1.137 19 residues pruned to eliminate duplicates Z: 23 11.908 1.967 0.301 0.421 0.864 0.500 CB 1.247 23 residues pruned to eliminate duplicates Z: 17 10.125 2.155 0.022 0.426 0.875 0.500 CB 1.418 17 residues pruned to eliminate duplicates Z: 17 9.119 2.111 0.092 0.375 0.875 0.500 CB 1.293 17 residues pruned to eliminate duplicates Z: 21 9.578 2.024 0.245 0.466 0.750 0.450 CB 1.174 21 residues pruned to eliminate duplicates Z: 20 9.584 2.020 0.202 0.423 0.895 0.526 CB 1.095 20 residues pruned to eliminate duplicates Z: 20 10.385 2.049 0.251 0.414 0.842 0.579 CB 1.207 20 residues pruned to eliminate duplicates Z: 22 11.414 1.903 0.289 0.436 0.857 0.524 CB 1.266 30 residues pruned to eliminate duplicates Z: 20 10.304 2.035 0.148 0.448 0.842 0.526 CB 1.267 20 residues pruned to eliminate duplicates Z: 20 10.830 2.008 0.124 0.496 0.842 0.526 CB 1.312 20 residues pruned to eliminate duplicates Z: 35 13.147 1.886 0.153 0.422 0.882 0.559 CB 1.274 33 residues pruned to eliminate duplicates Z: 7 9.456 1.756 0.942 0.375 1.000 0.833 CB 1.293 7 residues pruned to eliminate duplicates Z: 11 8.067 1.846 0.627 0.414 0.900 0.700 CB 1.033 11 residues pruned to eliminate duplicates Z: 16 6.349 1.748 0.241 0.389 0.867 0.667 CB 0.981 16 residues pruned to eliminate duplicates Z: 13 7.747 1.795 0.342 0.446 0.917 0.500 CB 1.070 13 residues pruned to eliminate duplicates Z: 11 7.666 1.887 0.291 0.471 0.800 0.600 CA 1.280 11 residues pruned to eliminate duplicates Z: 11 11.555 1.819 0.547 0.847 0.800 0.500 CB 1.205 11 residues pruned to eliminate duplicates Z: 10 16.136 1.975 0.559 0.732 0.889 0.778 CA 1.596 10 residues pruned to eliminate duplicates Z: 9 15.728 2.131 0.534 0.756 0.875 0.500 CA 1.547 9 residues pruned to eliminate duplicates Z: 9 16.376 2.111 0.667 0.724 0.875 0.625 CA 1.536 9 residues pruned to eliminate duplicates Z: 10 13.519 1.910 0.623 0.676 0.889 0.667 CA 1.391 10 residues pruned to eliminate duplicates Z: 9 15.060 1.992 0.607 0.756 0.875 0.875 N 1.514 9 residues pruned to eliminate duplicates Z: 7 3.768 1.473 0.115 0.435 0.833 0.167 N 1.202 6 1.582 1.220 0.178 0.411 0.600 0.200 N 0.901 ? Z: 7 6.813 1.571 0.346 0.487 1.000 0.333 O 1.333 7 residues pruned to eliminate duplicates Z: 17 21.106 2.005 0.616 0.848 0.938 0.750 CB 1.288 17 residues pruned to eliminate duplicates Z: 9 9.821 1.892 0.899 0.627 0.875 0.625 CB 0.981 9 residues pruned to eliminate duplicates Z: 18 21.109 1.930 0.880 0.777 0.882 0.647 CA 1.252 18 residues pruned to eliminate duplicates Z: 12 12.785 1.900 0.502 0.859 1.000 0.545 CB 0.995 12 residues pruned to eliminate duplicates Z: 13 10.935 1.903 0.558 0.621 0.750 0.333 CA 1.266 13 residues pruned to eliminate duplicates Z: 14 9.726 1.886 0.648 0.574 0.692 0.538 CB 1.167 14 residues pruned to eliminate duplicates Z: 17 12.651 1.886 0.640 0.607 0.812 0.500 CB 1.137 16 residues pruned to eliminate duplicates Z: 17 22.327 1.893 0.949 0.785 0.938 0.500 CA 1.255 17 residues pruned to eliminate duplicates Z: 18 20.730 1.894 0.886 0.719 0.882 0.706 CA 1.308 18 residues pruned to eliminate duplicates Z: 16 25.755 2.044 0.942 0.824 0.933 0.667 CB 1.357 16 residues pruned to eliminate duplicates Z: 18 21.897 1.942 0.798 0.720 0.941 0.588 CA 1.325 19 residues pruned to eliminate duplicates Z: 17 23.572 1.924 0.912 0.795 0.938 0.688 CB 1.319 17 residues pruned to eliminate duplicates Z: 21 17.292 1.818 0.721 0.629 0.900 0.500 CB 1.215 21 residues pruned to eliminate duplicates Z: 18 17.530 1.896 0.781 0.732 0.824 0.471 CB 1.241 18 residues pruned to eliminate duplicates Z: 7 3.191 1.713 0.394 0.472 0.500 0.167 N 1.122 7 residues pruned to eliminate duplicates Z: 20 20.952 2.046 0.369 0.896 1.000 0.842 CA 1.229 20 residues pruned to eliminate duplicates Z: 21 19.470 1.991 0.452 0.883 0.950 0.850 CA 1.146 21 residues pruned to eliminate duplicates Z: 18 18.005 1.778 0.764 0.804 0.941 0.588 CA 1.134 18 residues pruned to eliminate duplicates Z: 19 25.050 2.031 0.556 0.877 1.000 0.778 CA 1.357 19 residues pruned to eliminate duplicates Z: 17 18.629 2.064 0.648 0.642 0.938 0.688 CA 1.278 17 residues pruned to eliminate duplicates Z: 21 26.394 1.960 0.670 0.795 1.000 0.900 CA 1.393 21 residues pruned to eliminate duplicates Z: 20 25.982 2.011 0.655 0.868 0.947 0.737 CA 1.381 20 residues pruned to eliminate duplicates Z: 20 32.423 2.032 1.111 0.907 1.000 0.684 CB 1.232 20 residues pruned to eliminate duplicates Z: 18 31.846 2.113 0.887 0.910 0.941 0.647 CA 1.459 18 residues pruned to eliminate duplicates Z: 17 33.570 2.132 1.015 0.925 0.938 0.625 CA 1.462 17 residues pruned to eliminate duplicates Z: 17 27.724 2.058 1.186 0.848 0.875 0.562 CB 1.306 17 residues pruned to eliminate duplicates Z: 18 29.225 2.050 0.962 0.888 1.000 0.529 CB 1.270 18 residues pruned to eliminate duplicates Z: 20 32.575 2.033 1.102 0.859 1.000 0.684 CB 1.287 20 residues pruned to eliminate duplicates Z: 20 32.474 2.018 1.077 0.828 1.000 0.579 CB 1.338 20 residues pruned to eliminate duplicates Z: 12 7.682 1.852 0.750 0.462 0.727 0.364 CB 1.022 11 residues pruned to eliminate duplicates Z: 15 27.806 1.962 1.172 0.858 1.000 0.786 CB 1.284 15 residues pruned to eliminate duplicates Z: 7 10.149 1.913 0.393 0.784 0.833 0.333 CA 1.453 7 residues pruned to eliminate duplicates Z: 7 7.862 2.019 0.198 0.709 0.833 0.500 CA 1.317 8 residues pruned to eliminate duplicates Z: 6 8.445 1.946 0.277 0.787 1.000 0.400 CA 1.182 6 residues pruned to eliminate duplicates Z: 7 4.813 1.937 0.359 0.684 0.500 0.333 CA 1.261 7 residues pruned to eliminate duplicates Z: 11 10.804 1.689 0.498 0.612 0.900 0.200 CA 1.349 9 residues pruned to eliminate duplicates Z: 11 12.450 1.672 0.577 0.824 0.900 0.600 CA 1.254 14 residues pruned to eliminate duplicates Z: 9 16.026 1.805 0.497 0.885 1.000 0.500 CA 1.514 11 residues pruned to eliminate duplicates Z: 10 17.861 1.733 0.837 0.906 1.000 0.556 CA 1.331 9 residues pruned to eliminate duplicates Z: 9 18.949 1.789 0.872 0.906 1.000 0.625 CB 1.423 9 residues pruned to eliminate duplicates Z: 6 3.761 1.590 0.209 0.293 0.800 0.200 N 1.379 Z: 7 7.478 1.761 0.549 0.453 0.833 0.667 N 1.410 8 residues pruned to eliminate duplicates Z: 7 5.513 1.743 0.265 0.405 0.833 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 14 5.207 1.665 0.408 0.388 0.769 0.462 CB 0.902 5 residues pruned to eliminate duplicates Z: 7 13.212 2.018 0.819 0.787 1.000 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 8 7.274 1.883 0.693 0.575 0.714 0.571 CB 1.124 8 residues pruned to eliminate duplicates Z: 8 16.910 2.000 0.894 0.801 0.857 0.429 CB 1.513 8 residues pruned to eliminate duplicates Z: 8 10.708 1.967 0.593 0.743 0.714 0.571 CB 1.455 8 residues pruned to eliminate duplicates Z: 10 12.953 1.891 0.677 0.607 0.778 0.556 CA 1.581 10 residues pruned to eliminate duplicates Z: 8 16.246 2.000 0.732 0.755 0.857 0.143 CB 1.648 8 residues pruned to eliminate duplicates Z: 13 10.887 1.962 0.450 0.410 1.000 0.583 CB 1.214 14 residues pruned to eliminate duplicates Z: 8 7.838 1.467 0.874 0.532 1.000 0.857 N 1.044 8 residues pruned to eliminate duplicates Z: 15 9.284 1.855 0.472 0.358 0.857 0.500 CB 1.236 15 residues pruned to eliminate duplicates Z: 12 9.379 1.898 0.297 0.356 0.909 0.364 CB 1.476 12 residues pruned to eliminate duplicates Z: 14 7.667 1.854 0.381 0.347 0.923 0.692 CB 1.062 14 residues pruned to eliminate duplicates Z: 13 7.323 1.890 0.227 0.398 0.833 0.667 CB 1.219 13 residues pruned to eliminate duplicates Z: 13 10.106 1.964 0.476 0.392 1.000 0.833 CB 1.129 13 residues pruned to eliminate duplicates Z: 12 15.253 1.944 0.439 0.648 1.000 0.545 CB 1.432 15 residues pruned to eliminate duplicates Z: 11 16.213 1.978 0.665 0.693 1.000 0.600 CB 1.305 10 residues pruned to eliminate duplicates Z: 9 21.773 1.945 0.773 0.891 1.000 0.500 CB 1.605 10 residues pruned to eliminate duplicates Z: 10 14.617 1.993 0.542 0.818 1.000 0.778 CB 1.203 10 residues pruned to eliminate duplicates Z: 23 11.817 1.928 0.255 0.419 0.864 0.591 CB 1.312 35 residues pruned to eliminate duplicates Z: 14 7.558 1.986 0.204 0.433 0.846 0.462 CB 1.110 14 residues pruned to eliminate duplicates Z: 13 11.451 1.843 0.795 0.537 0.750 0.500 CB 1.285 Z: 10 15.767 1.859 0.563 0.803 1.000 0.889 CA 1.388 10 residues pruned to eliminate duplicates Z: 10 16.816 1.979 0.546 0.743 1.000 0.778 CA 1.473 10 residues pruned to eliminate duplicates Z: 10 16.553 1.968 0.581 0.761 1.000 0.778 CA 1.407 13 residues pruned to eliminate duplicates Z: 6 4.738 1.607 1.304 0.264 0.800 0.400 CB 0.937 6 residues pruned to eliminate duplicates Z: 9 5.115 1.656 1.139 0.194 0.750 0.375 CA 0.981 15 residues pruned to eliminate duplicates Z: 8 6.007 1.663 0.866 0.364 1.000 0.857 CB 0.847 8 residues pruned to eliminate duplicates Z: 10 2.378 1.328 0.181 0.508 0.889 0.667 CB 0.564 Z: 9 4.276 1.692 0.116 0.744 0.750 0.750 CB 0.858 13 residues pruned to eliminate duplicates Z: 7 3.017 1.792 -0.209 0.773 1.000 0.667 CB 0.683 7 residues pruned to eliminate duplicates Z: 7 3.902 1.823 0.375 0.488 0.667 0.333 CB 0.964 4 residues pruned to eliminate duplicates Z: 6 2.857 1.782 0.453 0.684 0.800 0.600 CB 0.521 6 residues pruned to eliminate duplicates Z: 7 3.142 1.567 0.300 0.341 0.833 0.333 CB 0.898 Z: 7 4.537 1.567 0.593 0.246 0.833 0.167 N 1.194 4 residues pruned to eliminate duplicates Z: 8 7.412 1.787 0.492 0.466 1.000 0.429 CA 1.087 23 residues pruned to eliminate duplicates Z: 16 15.024 1.779 0.767 0.804 1.000 0.933 CB 0.947 15 residues pruned to eliminate duplicates Z: 14 12.661 1.865 0.710 0.801 1.000 0.769 CB 0.846 14 residues pruned to eliminate duplicates Z: 26 13.198 1.727 0.666 0.524 0.920 0.640 CB 0.974 26 residues pruned to eliminate duplicates Z: 13 16.392 2.006 0.483 0.825 1.000 0.750 CB 1.200 13 residues pruned to eliminate duplicates Z: 13 17.322 1.909 0.900 0.847 1.000 0.667 CB 1.024 13 residues pruned to eliminate duplicates Z: 13 15.331 1.909 0.729 0.854 1.000 0.750 CB 0.991 13 residues pruned to eliminate duplicates Z: 13 15.582 1.904 0.877 0.878 0.917 0.750 CB 0.996 13 residues pruned to eliminate duplicates Z: 13 12.991 1.877 0.782 0.853 1.000 0.833 CB 0.828 13 residues pruned to eliminate duplicates Z: 15 16.471 1.911 0.615 0.850 1.000 0.643 CB 1.056 15 residues pruned to eliminate duplicates Z: 18 13.169 1.818 0.811 0.626 0.824 0.529 CB 1.047 18 residues pruned to eliminate duplicates Z: 13 14.367 1.903 0.728 0.846 1.000 0.833 CB 0.937 13 residues pruned to eliminate duplicates Z: 14 18.943 1.916 0.979 0.836 1.000 0.769 CB 1.037 14 residues pruned to eliminate duplicates Z: 13 13.240 1.947 0.661 0.773 0.917 0.667 CB 1.013 13 residues pruned to eliminate duplicates Z: 9 4.917 1.618 0.313 0.432 0.750 0.375 N 1.171 7 residues pruned to eliminate duplicates 306 residues left after pruning, divided into chains as follows: A: 12 B: 12 C: 11 D: 14 E: 8 F: 8 G: 9 H: 12 I: 16 J: 19 K: 38 L: 7 M: 17 N: 10 O: 6 P: 7 Q: 39 R: 10 S: 7 T: 15 U: 11 V: 18 CC for partial structure against native data = 23.76 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.435, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.500, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.560, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3200 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 613 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 15.883 2.029 0.445 0.831 1.000 0.778 CB 1.357 B: 19 27.100 2.007 0.487 0.917 1.000 0.889 CA 1.510 C: 10 14.599 2.048 0.621 0.815 0.778 0.667 CB 1.433 D: 8 12.232 2.166 0.390 0.762 0.857 0.571 CB 1.419 8 residues pruned to eliminate duplicates E: 17 28.072 2.099 0.473 0.884 1.000 0.750 CA 1.640 17 residues pruned to eliminate duplicates F: 9 9.718 2.071 0.139 0.874 1.000 0.875 CB 1.060 G: 9 21.573 2.028 0.724 0.854 1.000 0.875 CB 1.612 10 residues pruned to eliminate duplicates H: 12 12.704 1.878 0.206 0.802 1.000 0.636 CB 1.299 I: 10 6.814 2.012 0.318 0.497 0.667 0.556 CB 1.288 J: 12 11.112 1.923 0.160 0.822 1.000 0.909 CA 1.137 11 residues pruned to eliminate duplicates K: 9 3.571 1.594 0.255 0.351 0.875 0.625 CB 0.848 L: 10 9.552 1.909 0.407 0.686 0.778 0.556 CB 1.286 10 residues pruned to eliminate duplicates M: 22 16.518 1.818 0.575 0.827 0.952 0.667 CB 0.996 N: 9 10.386 1.857 0.496 0.770 0.875 0.625 CA 1.190 O: 13 14.052 1.915 0.726 0.803 1.000 0.583 CB 0.941 13 residues pruned to eliminate duplicates P: 12 14.444 1.892 0.466 0.821 0.909 0.636 CB 1.307 12 residues pruned to eliminate duplicates Q: 8 12.426 2.084 0.472 0.887 0.714 0.714 CA 1.546 8 residues pruned to eliminate duplicates R: 17 17.169 1.930 0.802 0.842 0.938 0.562 CB 0.981 17 residues pruned to eliminate duplicates S: 13 17.205 1.926 0.882 0.859 1.000 0.833 CB 1.009 13 residues pruned to eliminate duplicates T: 17 37.414 2.135 0.934 0.880 1.000 0.500 CB 1.641 17 residues pruned to eliminate duplicates U: 14 7.833 1.765 0.569 0.406 0.923 0.385 CB 0.938 V: 8 7.762 1.606 0.600 0.766 1.000 0.857 CB 0.902 9 residues pruned to eliminate duplicates W: 10 4.583 1.760 0.480 0.300 0.778 0.333 N 0.942 X: 14 12.280 1.682 0.319 0.829 0.923 0.615 CB 1.252 Y: 19 30.006 1.989 1.049 0.845 0.833 0.556 CB 1.549 19 residues pruned to eliminate duplicates Z: 7 5.032 1.956 0.708 0.883 1.000 1.000 CB 0.444 Z: 14 20.922 2.020 0.561 0.849 1.000 0.692 CB 1.365 Z: 14 7.661 1.755 0.239 0.414 1.000 0.615 CB 1.070 9 residues pruned to eliminate duplicates Z: 7 7.481 1.815 0.223 0.877 1.000 0.667 CB 0.999 7 residues pruned to eliminate duplicates Z: 15 21.571 1.918 0.945 0.870 0.929 0.500 CB 1.215 9 residues pruned to eliminate duplicates Z: 18 32.313 2.077 0.710 0.909 1.000 0.824 CA 1.566 18 residues pruned to eliminate duplicates Z: 9 4.932 1.446 0.241 0.389 1.000 0.625 CB 1.094 Z: 6 3.883 1.881 -0.002 0.483 0.800 0.600 CB 1.176 Z: 7 5.278 1.890 0.547 0.869 1.000 0.667 CB 0.538 7 residues pruned to eliminate duplicates Z: 14 16.863 1.708 0.607 0.879 1.000 0.769 CB 1.236 14 residues pruned to eliminate duplicates Z: 7 4.939 1.724 0.044 0.755 0.833 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 11 17.653 2.048 0.427 0.846 1.000 0.900 CB 1.419 12 residues pruned to eliminate duplicates Z: 11 14.779 1.829 0.715 0.801 0.900 0.900 CB 1.272 Z: 8 9.277 1.964 0.483 0.829 1.000 0.857 CB 0.906 7 residues pruned to eliminate duplicates Z: 9 7.987 1.955 -0.005 0.572 1.000 0.625 CB 1.354 Z: 11 8.191 1.761 0.781 0.780 0.700 0.500 CB 0.922 11 residues pruned to eliminate duplicates Z: 8 10.407 1.870 0.160 0.848 0.857 0.857 CA 1.570 8 residues pruned to eliminate duplicates Z: 16 13.722 1.914 0.170 0.925 1.000 1.000 CB 1.110 16 residues pruned to eliminate duplicates Z: 14 13.950 1.661 0.434 0.837 1.000 0.692 CB 1.214 14 residues pruned to eliminate duplicates Z: 11 13.526 2.014 0.316 0.748 1.000 0.700 CB 1.293 10 residues pruned to eliminate duplicates Z: 15 18.734 1.983 0.651 0.846 0.929 0.643 CB 1.223 15 residues pruned to eliminate duplicates Z: 18 8.396 1.947 0.083 0.358 0.765 0.412 CB 1.471 17 residues pruned to eliminate duplicates Z: 13 23.921 2.141 0.710 0.889 1.000 0.833 CB 1.358 14 residues pruned to eliminate duplicates Z: 11 18.861 1.980 1.008 0.807 0.900 0.700 CB 1.275 11 residues pruned to eliminate duplicates Z: 16 29.904 2.132 0.738 0.919 0.933 0.800 CB 1.573 16 residues pruned to eliminate duplicates Z: 13 25.179 2.091 0.714 0.898 1.000 0.583 CB 1.451 13 residues pruned to eliminate duplicates Z: 16 12.546 1.810 0.639 0.803 0.933 0.667 CB 0.898 16 residues pruned to eliminate duplicates Z: 8 6.311 1.991 0.382 0.856 1.000 0.857 CB 0.639 8 residues pruned to eliminate duplicates Z: 7 12.872 1.958 0.285 0.795 1.000 0.833 CB 1.613 7 residues pruned to eliminate duplicates Z: 17 38.170 2.094 0.932 0.912 1.000 0.750 CA 1.671 17 residues pruned to eliminate duplicates Z: 11 14.342 2.054 0.334 0.823 0.900 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 14 12.405 1.634 0.698 0.832 0.846 0.692 CB 1.100 14 residues pruned to eliminate duplicates Z: 9 18.267 2.040 0.505 0.891 1.000 0.750 CB 1.512 10 residues pruned to eliminate duplicates Z: 9 4.200 1.490 0.286 0.325 0.875 0.625 CB 1.073 Z: 8 6.199 1.942 0.253 0.365 0.857 0.571 CB 1.299 Z: 17 26.212 2.052 0.547 0.908 1.000 0.875 CA 1.466 17 residues pruned to eliminate duplicates Z: 19 19.401 1.998 0.543 0.871 0.889 0.722 CB 1.217 14 residues pruned to eliminate duplicates Z: 9 10.922 1.834 0.799 0.843 1.000 0.625 CB 0.871 Z: 8 8.217 1.859 0.340 0.719 0.714 0.714 CA 1.433 8 residues pruned to eliminate duplicates Z: 16 7.118 1.745 0.498 0.360 0.933 0.667 CB 0.876 16 residues pruned to eliminate duplicates Z: 6 3.256 1.513 0.042 0.407 1.000 0.400 CB 1.018 Z: 16 23.939 2.037 0.943 0.892 0.867 0.867 CA 1.295 16 residues pruned to eliminate duplicates Z: 15 19.866 2.083 0.444 0.910 1.000 1.000 CB 1.252 15 residues pruned to eliminate duplicates Z: 9 20.301 2.077 0.840 0.881 1.000 0.625 CB 1.360 10 residues pruned to eliminate duplicates Z: 15 11.699 1.700 0.604 0.677 0.857 0.500 CB 1.136 15 residues pruned to eliminate duplicates 6 1.739 1.665 0.217 0.293 0.400 0.400 CB 1.209 ? Z: 11 12.129 1.920 0.398 0.773 1.000 0.800 CB 1.123 11 residues pruned to eliminate duplicates Z: 17 16.328 1.846 0.670 0.755 0.938 0.688 CA 1.125 17 residues pruned to eliminate duplicates Z: 9 12.810 2.095 0.232 0.873 1.000 0.750 CA 1.278 9 residues pruned to eliminate duplicates Z: 7 4.131 1.835 -0.062 0.725 0.667 0.667 CA 1.200 7 residues pruned to eliminate duplicates Z: 11 16.496 1.922 0.397 0.866 1.000 0.600 CA 1.422 11 residues pruned to eliminate duplicates Z: 15 21.597 1.932 0.831 0.810 1.000 0.643 CB 1.245 15 residues pruned to eliminate duplicates Z: 8 4.061 1.449 0.312 0.453 0.857 0.571 CB 0.989 Z: 11 4.349 1.588 0.248 0.330 0.800 0.500 CB 1.045 7 residues pruned to eliminate duplicates Z: 10 9.600 1.773 0.325 0.772 0.889 0.444 CA 1.205 8 residues pruned to eliminate duplicates Z: 11 12.901 1.922 0.626 0.723 0.900 0.500 CB 1.185 11 residues pruned to eliminate duplicates Z: 9 18.908 1.993 0.484 0.898 1.000 1.000 CB 1.616 11 residues pruned to eliminate duplicates Z: 19 17.608 1.922 0.206 0.898 1.000 0.833 CA 1.281 19 residues pruned to eliminate duplicates Z: 12 3.722 1.656 0.079 0.342 0.727 0.364 CB 1.026 Z: 6 2.484 1.541 0.521 0.383 0.600 0.200 CB 0.895 Z: 7 6.768 1.766 0.163 0.574 0.833 0.833 N 1.504 Z: 12 13.496 1.866 0.308 0.867 0.909 0.818 CB 1.342 12 residues pruned to eliminate duplicates Z: 12 13.569 1.882 0.355 0.820 0.909 0.455 CA 1.336 12 residues pruned to eliminate duplicates Z: 16 34.533 2.122 0.975 0.922 0.933 0.800 CB 1.602 16 residues pruned to eliminate duplicates Z: 8 18.359 2.057 0.619 0.866 1.000 0.857 CA 1.525 8 residues pruned to eliminate duplicates Z: 10 16.238 2.021 0.858 0.710 0.889 0.667 CB 1.341 10 residues pruned to eliminate duplicates Z: 6 9.534 1.861 0.673 0.622 1.000 1.000 CB 1.220 6 residues pruned to eliminate duplicates Z: 19 23.250 1.986 0.563 0.909 1.000 0.778 CA 1.253 19 residues pruned to eliminate duplicates Z: 11 13.089 1.958 0.141 0.851 1.000 0.800 CA 1.371 11 residues pruned to eliminate duplicates Z: 14 6.558 1.498 0.320 0.395 0.923 0.462 N 1.114 Z: 10 9.212 1.897 0.356 0.389 0.889 0.556 CB 1.510 8 residues pruned to eliminate duplicates Z: 14 15.983 1.944 0.391 0.909 0.923 0.846 CB 1.261 14 residues pruned to eliminate duplicates Z: 8 12.071 1.989 0.309 0.861 1.000 0.857 CA 1.287 8 residues pruned to eliminate duplicates Z: 10 10.410 2.017 0.228 0.827 0.889 0.778 CA 1.187 10 residues pruned to eliminate duplicates Z: 11 13.086 1.835 0.353 0.775 1.000 0.500 CB 1.307 10 residues pruned to eliminate duplicates Z: 6 5.287 1.764 -0.097 0.828 1.000 1.000 CA 1.118 6 residues pruned to eliminate duplicates Z: 13 6.773 1.910 0.379 0.300 0.833 0.417 CB 1.113 11 residues pruned to eliminate duplicates Z: 18 35.145 2.007 1.044 0.881 0.941 0.588 CB 1.599 18 residues pruned to eliminate duplicates Z: 11 15.546 1.933 0.606 0.773 0.900 0.700 CA 1.382 12 residues pruned to eliminate duplicates Z: 9 14.835 1.963 0.520 0.891 0.875 0.625 CB 1.444 9 residues pruned to eliminate duplicates Z: 19 6.313 1.401 0.429 0.358 0.778 0.500 N 1.113 Z: 12 10.741 1.939 0.271 0.758 1.000 0.727 CB 1.044 12 residues pruned to eliminate duplicates Z: 9 4.373 1.539 0.325 0.293 0.875 0.250 CA 1.093 Z: 16 17.222 1.748 1.004 0.885 0.867 0.400 CB 1.057 16 residues pruned to eliminate duplicates Z: 18 36.615 2.050 0.965 0.921 1.000 0.706 CB 1.552 19 residues pruned to eliminate duplicates Z: 8 6.169 1.623 0.322 0.663 1.000 0.714 CB 0.934 6 residues pruned to eliminate duplicates Z: 6 2.668 1.561 -0.057 0.513 0.800 0.600 CB 1.001 Z: 8 7.673 1.547 0.391 0.816 1.000 0.571 CB 1.024 Z: 8 6.454 1.765 0.362 0.761 1.000 0.571 CB 0.805 8 residues pruned to eliminate duplicates Z: 15 9.269 1.848 0.391 0.320 1.000 0.714 CB 1.176 15 residues pruned to eliminate duplicates Z: 7 3.439 1.602 0.568 0.264 0.667 0.667 C 1.097 Z: 7 2.063 1.587 -0.050 0.250 0.667 0.500 CA 1.118 7 residues pruned to eliminate duplicates Z: 10 4.667 1.713 0.279 0.341 0.889 0.556 CB 0.950 10 residues pruned to eliminate duplicates Z: 12 5.987 1.564 0.563 0.389 0.818 0.545 CB 1.015 Z: 19 9.048 1.924 0.216 0.377 0.833 0.556 CB 1.248 16 residues pruned to eliminate duplicates Z: 6 3.669 1.415 0.909 0.287 1.000 0.400 CB 0.771 Z: 11 7.912 1.751 0.656 0.600 0.900 0.600 CB 0.872 Z: 9 14.977 1.788 0.792 0.764 1.000 0.500 CB 1.307 9 residues pruned to eliminate duplicates Z: 14 14.776 1.944 0.232 0.945 1.000 1.000 CA 1.184 14 residues pruned to eliminate duplicates Z: 18 24.378 1.970 0.760 0.863 1.000 0.647 CB 1.251 18 residues pruned to eliminate duplicates Z: 6 4.581 1.588 0.442 0.836 1.000 0.800 CB 0.670 Z: 9 14.980 1.934 0.438 0.868 1.000 0.875 CA 1.393 9 residues pruned to eliminate duplicates Z: 13 13.976 1.859 0.947 0.859 0.917 0.583 CB 0.894 13 residues pruned to eliminate duplicates Z: 11 15.150 1.902 0.988 0.842 1.000 0.400 CB 0.944 11 residues pruned to eliminate duplicates Z: 6 4.782 2.013 -0.098 0.637 0.800 0.800 CB 1.294 6 residues pruned to eliminate duplicates Z: 18 31.293 2.029 0.846 0.911 0.941 0.647 CA 1.527 18 residues pruned to eliminate duplicates Z: 6 4.016 1.629 -0.025 0.647 0.800 0.600 N 1.232 6 residues pruned to eliminate duplicates Z: 6 3.225 1.733 0.717 0.311 0.600 0.600 CB 0.996 Z: 17 25.883 1.999 0.631 0.904 1.000 0.938 CB 1.414 17 residues pruned to eliminate duplicates Z: 6 2.235 1.312 0.412 0.228 0.800 0.600 N 0.927 Z: 18 22.572 2.028 0.730 0.900 0.941 0.529 CB 1.184 18 residues pruned to eliminate duplicates Z: 6 2.580 1.376 0.534 0.299 0.600 0.600 O 1.140 Z: 15 19.864 1.908 0.793 0.837 0.929 0.714 CB 1.250 15 residues pruned to eliminate duplicates Z: 7 4.265 1.786 -0.197 0.685 1.000 0.833 CB 1.025 7 residues pruned to eliminate duplicates Z: 8 5.642 1.366 0.841 0.849 1.000 0.714 CA 0.629 Z: 18 28.706 2.038 0.569 0.901 1.000 0.765 CA 1.553 18 residues pruned to eliminate duplicates Z: 7 5.220 1.839 0.425 0.822 0.667 0.500 CA 0.922 Z: 7 2.638 1.552 0.099 0.230 0.833 0.833 CB 1.038 5 residues pruned to eliminate duplicates Z: 11 4.538 1.617 0.054 0.319 0.900 0.600 N 1.142 11 residues pruned to eliminate duplicates Z: 7 5.050 1.594 0.179 0.646 1.000 0.667 CA 0.956 7 residues pruned to eliminate duplicates Z: 12 15.305 1.773 0.589 0.863 1.000 0.545 CA 1.201 12 residues pruned to eliminate duplicates Z: 20 16.774 1.750 0.724 0.567 0.895 0.526 CB 1.336 20 residues pruned to eliminate duplicates Z: 9 6.136 1.768 0.127 0.468 1.000 0.625 CB 1.124 9 residues pruned to eliminate duplicates Z: 16 7.335 1.863 0.421 0.303 0.933 0.400 CB 0.954 16 residues pruned to eliminate duplicates Z: 18 9.545 1.789 0.333 0.401 0.941 0.471 CB 1.145 16 residues pruned to eliminate duplicates Z: 11 5.930 2.116 -0.236 0.510 0.800 0.500 CB 1.435 11 residues pruned to eliminate duplicates Z: 6 5.142 1.858 -0.039 0.596 1.000 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 13 6.771 1.664 0.045 0.487 1.000 0.667 N 1.139 12 residues pruned to eliminate duplicates Z: 20 31.553 1.923 1.056 0.845 1.000 0.684 CB 1.361 18 residues pruned to eliminate duplicates Z: 7 4.027 2.000 0.074 0.784 1.000 0.833 CB 0.596 7 residues pruned to eliminate duplicates Z: 15 21.350 1.935 0.738 0.855 0.929 0.714 CB 1.348 16 residues pruned to eliminate duplicates Z: 6 3.888 1.754 0.066 0.426 0.800 0.600 CA 1.255 6 residues pruned to eliminate duplicates Z: 6 7.362 1.771 0.481 0.657 0.800 0.200 N 1.356 6 residues pruned to eliminate duplicates Z: 8 2.253 1.525 0.407 0.276 0.571 0.571 CA 0.895 Z: 11 11.890 2.010 0.373 0.702 0.900 0.600 CB 1.259 11 residues pruned to eliminate duplicates Z: 17 21.430 1.759 1.040 0.896 1.000 0.562 CB 1.070 15 residues pruned to eliminate duplicates Z: 30 12.906 1.865 0.229 0.460 0.931 0.552 CB 1.170 29 residues pruned to eliminate duplicates Z: 14 7.927 1.646 0.659 0.578 0.923 0.615 CB 0.809 14 residues pruned to eliminate duplicates Z: 8 7.369 1.634 0.608 0.715 0.857 0.429 CB 1.018 10 residues pruned to eliminate duplicates Z: 11 13.104 1.855 0.646 0.763 1.000 0.600 CA 1.075 11 residues pruned to eliminate duplicates Z: 7 2.350 1.357 0.042 0.334 0.833 0.500 N 0.977 6 residues pruned to eliminate duplicates Z: 20 27.201 1.950 1.170 0.887 0.947 0.632 CB 1.123 21 residues pruned to eliminate duplicates Z: 7 2.229 1.499 -0.006 0.536 0.667 0.667 CB 0.885 Z: 16 17.376 1.872 0.501 0.825 1.000 0.733 CA 1.205 16 residues pruned to eliminate duplicates Z: 15 7.558 1.741 0.236 0.532 0.929 0.643 CB 0.980 15 residues pruned to eliminate duplicates Z: 8 3.720 1.499 0.590 0.306 0.714 0.571 CB 1.025 Z: 8 11.680 1.915 0.456 0.780 1.000 0.857 CA 1.237 8 residues pruned to eliminate duplicates Z: 7 8.284 1.810 0.439 0.860 1.000 0.667 CB 0.955 7 residues pruned to eliminate duplicates Z: 9 2.821 1.557 -0.072 0.363 0.750 0.250 CB 1.067 6 residues pruned to eliminate duplicates Z: 12 16.018 2.006 0.907 0.872 0.818 0.545 CB 1.124 12 residues pruned to eliminate duplicates Z: 12 8.320 1.699 0.348 0.795 0.909 0.727 CB 0.931 12 residues pruned to eliminate duplicates Z: 7 7.739 2.065 0.199 0.715 1.000 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 10 11.519 1.728 0.611 0.614 1.000 0.556 CA 1.238 10 residues pruned to eliminate duplicates 7 1.634 1.240 0.107 0.250 0.667 0.333 CB 0.972 ? Z: 13 8.573 1.827 0.669 0.631 0.917 0.583 CB 0.783 13 residues pruned to eliminate duplicates Z: 9 5.492 1.606 0.200 0.428 0.875 0.500 CB 1.240 9 residues pruned to eliminate duplicates 7 1.449 1.346 0.158 0.292 0.833 0.500 CB 0.575 ? Z: 9 6.003 1.859 0.298 0.413 0.875 0.500 CA 1.101 9 residues pruned to eliminate duplicates Z: 14 18.620 1.856 1.034 0.883 0.923 0.462 CB 1.071 14 residues pruned to eliminate duplicates 8 1.950 1.503 -0.093 0.190 0.714 0.286 N 1.097 ? Z: 9 8.106 1.689 0.267 0.774 0.875 0.750 CB 1.201 9 residues pruned to eliminate duplicates Z: 9 17.235 1.851 0.909 0.836 1.000 1.000 CB 1.290 8 residues pruned to eliminate duplicates Z: 6 4.617 1.454 0.441 0.451 0.800 0.600 O 1.296 Z: 9 6.487 1.525 0.357 0.541 0.875 0.625 CA 1.217 Z: 8 7.037 1.655 0.535 0.601 0.857 0.571 CA 1.109 8 residues pruned to eliminate duplicates Z: 10 9.193 1.970 0.593 0.378 1.000 0.778 CB 1.113 10 residues pruned to eliminate duplicates Z: 12 6.270 1.788 0.389 0.329 0.909 0.545 CB 1.010 12 residues pruned to eliminate duplicates Z: 12 6.313 1.744 0.589 0.399 0.909 0.545 CB 0.841 12 residues pruned to eliminate duplicates Z: 9 6.274 1.636 0.086 0.823 0.875 0.500 CA 1.078 9 residues pruned to eliminate duplicates Z: 7 4.638 1.732 0.212 0.403 0.833 0.333 CB 1.199 6 residues pruned to eliminate duplicates Z: 8 4.558 1.717 0.560 0.466 0.857 0.714 CA 0.777 8 residues pruned to eliminate duplicates Z: 12 5.552 1.613 0.431 0.420 0.818 0.636 CB 0.964 12 residues pruned to eliminate duplicates 6 1.377 1.090 0.905 0.316 0.600 0.400 N 0.606 ? Z: 11 6.561 1.929 0.283 0.345 0.800 0.500 CB 1.240 11 residues pruned to eliminate duplicates Z: 16 16.627 1.876 0.462 0.827 1.000 0.867 CA 1.179 16 residues pruned to eliminate duplicates Z: 10 7.258 1.699 0.463 0.776 0.667 0.556 CB 1.144 10 residues pruned to eliminate duplicates Z: 12 4.494 1.681 0.301 0.277 0.909 0.636 CB 0.877 12 residues pruned to eliminate duplicates Z: 13 5.403 1.802 0.479 0.195 0.833 0.417 CB 1.010 13 residues pruned to eliminate duplicates Z: 16 19.989 1.892 0.586 0.846 1.000 0.933 CA 1.278 16 residues pruned to eliminate duplicates Z: 8 7.981 1.825 0.042 0.808 1.000 0.857 CB 1.212 Z: 6 6.300 1.546 0.261 0.794 1.000 0.800 CB 1.116 Z: 8 15.483 1.977 0.449 0.852 1.000 0.429 CA 1.511 10 residues pruned to eliminate duplicates Z: 12 5.394 1.508 0.295 0.518 0.727 0.545 CB 1.124 12 residues pruned to eliminate duplicates Z: 14 4.158 1.687 0.139 0.282 0.692 0.538 CB 1.108 14 residues pruned to eliminate duplicates Z: 7 3.785 1.265 0.781 0.535 0.833 0.667 CB 0.795 Z: 7 2.651 1.347 0.012 0.377 0.833 0.500 CB 1.086 Z: 7 7.294 1.810 0.234 0.640 1.000 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 13 11.637 1.798 0.945 0.648 0.833 0.500 CB 1.004 13 residues pruned to eliminate duplicates 7 1.392 1.324 0.670 0.333 0.667 0.333 CB 0.463 ? Z: 9 7.439 1.580 0.412 0.601 0.875 0.750 CB 1.224 8 residues pruned to eliminate duplicates Z: 8 7.955 1.723 0.429 0.643 0.857 0.571 CB 1.246 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 10.922 1.758 0.314 0.585 0.909 0.636 CA 1.446 12 residues pruned to eliminate duplicates Z: 10 7.333 1.954 0.311 0.600 0.667 0.556 CA 1.302 10 residues pruned to eliminate duplicates Z: 11 13.360 1.847 0.713 0.576 0.900 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 13 14.167 1.843 0.483 0.748 0.917 0.667 CA 1.308 12 residues pruned to eliminate duplicates Z: 13 16.447 1.856 0.485 0.861 0.917 0.667 CB 1.380 14 residues pruned to eliminate duplicates Z: 13 16.531 1.772 0.787 0.828 0.833 0.583 CB 1.362 12 residues pruned to eliminate duplicates Z: 14 17.292 1.703 0.809 0.829 0.923 0.692 CA 1.269 14 residues pruned to eliminate duplicates Z: 14 15.155 1.695 0.705 0.800 0.923 0.615 CB 1.212 14 residues pruned to eliminate duplicates Z: 12 16.052 1.897 0.563 0.854 0.818 0.727 CB 1.473 12 residues pruned to eliminate duplicates Z: 11 7.789 1.819 0.182 0.606 0.900 0.700 CB 1.151 10 residues pruned to eliminate duplicates Z: 9 20.700 2.047 0.846 0.875 1.000 0.625 CB 1.409 15 residues pruned to eliminate duplicates Z: 11 15.075 1.886 0.705 0.850 1.000 0.600 CB 1.098 10 residues pruned to eliminate duplicates Z: 11 15.474 1.883 0.877 0.848 1.000 0.300 CB 1.027 11 residues pruned to eliminate duplicates Z: 11 14.600 2.014 0.608 0.666 1.000 0.800 CB 1.223 11 residues pruned to eliminate duplicates Z: 10 19.485 2.015 1.040 0.869 0.889 0.778 CB 1.299 10 residues pruned to eliminate duplicates Z: 11 17.297 1.876 0.830 0.764 0.900 0.500 CB 1.400 11 residues pruned to eliminate duplicates Z: 8 21.025 2.148 1.048 0.736 0.857 0.429 CB 1.705 8 residues pruned to eliminate duplicates Z: 9 16.002 2.112 0.566 0.779 0.875 0.625 CB 1.529 9 residues pruned to eliminate duplicates Z: 14 18.206 1.947 0.711 0.770 0.923 0.846 CB 1.293 14 residues pruned to eliminate duplicates Z: 12 15.440 1.934 0.654 0.743 0.909 0.727 CA 1.288 12 residues pruned to eliminate duplicates Z: 9 8.120 1.898 0.252 0.493 0.875 0.500 CA 1.391 9 residues pruned to eliminate duplicates Z: 13 10.552 1.913 0.409 0.728 0.750 0.667 CB 1.227 13 residues pruned to eliminate duplicates Z: 11 16.253 2.051 0.577 0.786 0.900 0.800 CB 1.373 11 residues pruned to eliminate duplicates Z: 12 14.044 2.011 0.423 0.711 0.909 0.727 CB 1.344 12 residues pruned to eliminate duplicates Z: 12 12.681 1.989 0.378 0.681 1.000 0.727 CB 1.181 12 residues pruned to eliminate duplicates Z: 18 10.216 1.825 0.555 0.593 0.706 0.412 CB 1.131 18 residues pruned to eliminate duplicates Z: 11 13.216 2.065 0.547 0.743 0.800 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 13 12.348 1.865 0.613 0.626 0.833 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 10 16.131 2.027 0.685 0.864 0.889 0.667 CB 1.298 10 residues pruned to eliminate duplicates Z: 14 12.659 1.806 0.433 0.693 0.923 0.692 CB 1.232 14 residues pruned to eliminate duplicates Z: 16 15.199 1.827 0.594 0.604 0.933 0.667 CB 1.308 16 residues pruned to eliminate duplicates Z: 7 4.875 1.692 -0.003 0.439 1.000 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 8 5.131 1.616 0.148 0.388 0.857 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 7 4.698 1.729 0.310 0.360 1.000 0.667 CB 0.984 7 residues pruned to eliminate duplicates Z: 12 4.692 1.519 0.500 0.203 0.818 0.273 CA 1.079 13 residues pruned to eliminate duplicates Z: 6 2.975 1.259 0.380 0.399 1.000 1.000 CA 0.852 15 residues pruned to eliminate duplicates Z: 6 4.720 1.453 0.678 0.422 0.800 0.400 N 1.175 6 residues pruned to eliminate duplicates Z: 10 5.435 1.599 0.252 0.412 0.778 0.556 CA 1.276 10 residues pruned to eliminate duplicates Z: 10 6.832 1.637 0.323 0.550 1.000 0.556 CB 1.002 11 residues pruned to eliminate duplicates 7 1.356 1.165 0.519 0.570 0.833 0.333 N 0.351 ? Z: 6 2.302 1.357 0.797 0.531 0.600 0.400 CB 0.682 6 residues pruned to eliminate duplicates Z: 11 10.198 1.911 0.288 0.711 1.000 0.800 CB 1.082 11 residues pruned to eliminate duplicates Z: 12 12.383 1.928 0.320 0.764 1.000 0.818 CB 1.161 12 residues pruned to eliminate duplicates Z: 11 9.153 1.968 0.077 0.623 0.900 0.600 CB 1.351 11 residues pruned to eliminate duplicates Z: 13 6.871 1.853 0.223 0.538 0.917 0.500 CB 0.920 13 residues pruned to eliminate duplicates Z: 11 9.836 1.960 0.323 0.656 0.900 0.700 CB 1.153 11 residues pruned to eliminate duplicates Z: 11 9.983 1.868 0.368 0.711 0.900 0.600 CA 1.133 11 residues pruned to eliminate duplicates Z: 12 8.891 1.820 0.254 0.739 0.909 0.818 CA 1.043 12 residues pruned to eliminate duplicates Z: 11 10.775 1.836 0.673 0.692 0.900 0.700 CB 1.034 11 residues pruned to eliminate duplicates Z: 13 6.961 1.803 0.281 0.378 0.833 0.417 CB 1.189 Z: 8 4.468 1.497 0.335 0.341 0.857 0.000 N 1.172 8 residues pruned to eliminate duplicates Z: 9 2.911 1.809 0.037 0.368 0.500 0.125 CB 1.264 9 residues pruned to eliminate duplicates Z: 10 4.950 1.659 0.190 0.323 0.778 0.222 CA 1.306 10 residues pruned to eliminate duplicates Z: 11 7.513 1.825 0.317 0.542 0.800 0.700 CA 1.186 20 residues pruned to eliminate duplicates Z: 8 6.758 1.766 0.393 0.599 0.857 0.857 CA 1.103 8 residues pruned to eliminate duplicates Z: 8 7.214 1.773 0.269 0.632 1.000 0.714 CA 1.070 8 residues pruned to eliminate duplicates Z: 11 4.689 1.503 0.335 0.573 0.800 0.600 CA 0.861 11 residues pruned to eliminate duplicates Z: 14 6.523 1.737 -0.047 0.432 0.846 0.538 CA 1.386 14 residues pruned to eliminate duplicates Z: 8 5.850 1.665 0.583 0.538 0.714 0.286 CB 1.131 4 residues pruned to eliminate duplicates Z: 12 5.383 1.464 0.287 0.644 0.818 0.364 CB 0.920 12 residues pruned to eliminate duplicates Z: 17 28.725 2.083 0.647 0.868 1.000 0.688 CA 1.530 17 residues pruned to eliminate duplicates Z: 18 31.227 2.034 0.847 0.872 1.000 0.765 CB 1.470 18 residues pruned to eliminate duplicates Z: 8 12.418 1.998 0.526 0.583 1.000 0.571 CA 1.421 8 residues pruned to eliminate duplicates Z: 18 33.244 2.065 0.874 0.889 0.941 0.588 CA 1.594 18 residues pruned to eliminate duplicates Z: 18 34.887 2.075 0.833 0.866 1.000 0.765 CB 1.628 18 residues pruned to eliminate duplicates Z: 19 35.894 2.056 0.944 0.809 1.000 0.500 CB 1.618 19 residues pruned to eliminate duplicates Z: 18 31.725 2.028 0.902 0.884 0.882 0.647 CB 1.634 18 residues pruned to eliminate duplicates Z: 18 41.195 2.078 1.028 0.905 1.000 0.588 CB 1.688 18 residues pruned to eliminate duplicates Z: 16 29.369 2.098 0.792 0.906 0.933 0.600 CB 1.537 16 residues pruned to eliminate duplicates Z: 18 38.983 2.098 0.985 0.874 1.000 0.647 CA 1.653 18 residues pruned to eliminate duplicates Z: 11 25.087 1.990 1.192 0.820 1.000 0.600 CA 1.378 11 residues pruned to eliminate duplicates Z: 18 35.593 2.053 1.064 0.835 1.000 0.647 CB 1.525 18 residues pruned to eliminate duplicates Z: 17 33.185 2.146 0.653 0.911 1.000 0.875 CA 1.657 17 residues pruned to eliminate duplicates Z: 19 33.013 2.050 0.828 0.859 0.944 0.556 CA 1.618 19 residues pruned to eliminate duplicates Z: 18 38.861 2.076 0.919 0.903 1.000 0.706 CB 1.686 18 residues pruned to eliminate duplicates Z: 18 35.254 2.058 1.044 0.905 0.882 0.588 CA 1.640 18 residues pruned to eliminate duplicates Z: 16 34.824 2.110 1.139 0.922 0.933 0.667 CB 1.501 16 residues pruned to eliminate duplicates Z: 6 2.498 1.525 0.915 0.126 0.800 0.200 N 0.764 6 residues pruned to eliminate duplicates Z: 18 9.309 1.970 0.252 0.405 0.765 0.471 CB 1.323 18 residues pruned to eliminate duplicates Z: 20 9.905 1.936 0.179 0.427 0.789 0.579 CB 1.360 20 residues pruned to eliminate duplicates Z: 18 7.313 2.014 0.054 0.367 0.706 0.588 CB 1.365 18 residues pruned to eliminate duplicates Z: 22 8.672 1.949 0.134 0.399 0.810 0.524 CB 1.176 22 residues pruned to eliminate duplicates Z: 19 10.570 2.012 0.203 0.435 0.833 0.556 CB 1.321 19 residues pruned to eliminate duplicates Z: 7 3.224 1.615 0.458 0.220 0.833 0.333 N 0.931 7 residues pruned to eliminate duplicates Z: 16 10.049 2.125 0.020 0.440 0.867 0.600 CB 1.469 16 residues pruned to eliminate duplicates Z: 20 11.048 2.029 0.210 0.497 0.789 0.579 CB 1.312 20 residues pruned to eliminate duplicates Z: 11 6.181 1.813 0.075 0.731 0.900 0.700 CB 0.905 11 residues pruned to eliminate duplicates Z: 14 7.119 1.769 0.472 0.539 0.846 0.615 CB 0.862 14 residues pruned to eliminate duplicates Z: 19 10.264 2.014 0.075 0.498 0.944 0.556 CB 1.185 19 residues pruned to eliminate duplicates Z: 21 11.592 1.927 0.226 0.473 0.900 0.550 CB 1.253 21 residues pruned to eliminate duplicates Z: 13 6.864 2.013 0.151 0.459 0.917 0.500 CB 0.972 13 residues pruned to eliminate duplicates Z: 11 5.875 1.937 0.194 0.437 0.800 0.600 CB 1.071 11 residues pruned to eliminate duplicates Z: 18 9.746 2.021 0.097 0.516 0.882 0.588 CB 1.190 18 residues pruned to eliminate duplicates Z: 29 11.565 1.828 0.254 0.460 0.893 0.571 CB 1.112 29 residues pruned to eliminate duplicates Z: 33 12.526 1.802 0.254 0.427 0.906 0.594 CB 1.167 31 residues pruned to eliminate duplicates Z: 6 4.725 1.636 0.224 0.368 1.000 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 7 6.476 1.824 0.450 0.507 1.000 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 14 5.850 1.763 0.103 0.366 1.000 0.538 CB 0.963 14 residues pruned to eliminate duplicates Z: 14 7.536 1.820 0.375 0.374 0.923 0.615 CB 1.035 14 residues pruned to eliminate duplicates Z: 15 7.076 1.734 0.375 0.369 0.929 0.714 CB 0.984 15 residues pruned to eliminate duplicates Z: 10 5.000 1.740 0.386 0.296 0.889 0.444 CA 0.977 9 residues pruned to eliminate duplicates Z: 6 2.825 1.116 0.355 0.357 1.000 0.200 CB 0.974 4 residues pruned to eliminate duplicates Z: 6 6.486 1.666 0.583 0.381 1.000 0.400 CB 1.248 9 residues pruned to eliminate duplicates Z: 6 4.233 1.498 0.136 0.380 1.000 0.400 O 1.263 5 residues pruned to eliminate duplicates Z: 16 21.781 1.935 0.744 0.829 0.933 0.600 CA 1.343 16 residues pruned to eliminate duplicates Z: 12 14.790 1.909 0.808 0.714 0.909 0.636 CB 1.170 10 residues pruned to eliminate duplicates Z: 9 9.170 1.670 0.664 0.654 0.875 0.625 CA 1.156 9 residues pruned to eliminate duplicates Z: 14 6.923 1.835 0.658 0.583 0.923 0.615 CB 0.632 14 residues pruned to eliminate duplicates Z: 13 11.990 1.849 0.901 0.567 0.833 0.500 CB 1.108 13 residues pruned to eliminate duplicates Z: 12 14.075 1.900 0.812 0.680 0.909 0.364 CB 1.149 12 residues pruned to eliminate duplicates Z: 13 13.393 1.968 0.874 0.725 0.833 0.417 CB 1.027 13 residues pruned to eliminate duplicates Z: 15 24.381 1.961 1.064 0.859 1.000 0.714 CB 1.185 17 residues pruned to eliminate duplicates Z: 16 21.552 1.887 0.915 0.826 0.933 0.533 CA 1.245 16 residues pruned to eliminate duplicates Z: 18 18.852 1.890 0.882 0.717 0.941 0.235 CB 1.123 18 residues pruned to eliminate duplicates Z: 9 12.657 1.964 0.786 0.608 0.750 0.375 CB 1.535 9 residues pruned to eliminate duplicates Z: 17 18.577 1.956 0.845 0.826 0.875 0.562 CB 1.108 16 residues pruned to eliminate duplicates Z: 9 15.174 1.770 0.766 0.760 1.000 1.000 CA 1.362 9 residues pruned to eliminate duplicates Z: 18 21.854 1.911 0.789 0.778 1.000 0.529 CB 1.213 18 residues pruned to eliminate duplicates Z: 8 2.038 1.448 0.484 0.158 0.571 0.429 CB 0.954 8 residues pruned to eliminate duplicates Z: 10 14.261 1.944 0.752 0.852 0.778 0.556 CA 1.328 15 residues pruned to eliminate duplicates Z: 9 21.717 2.046 0.681 0.887 1.000 0.625 CA 1.609 11 residues pruned to eliminate duplicates Z: 10 16.372 1.914 0.359 0.882 1.000 0.667 CA 1.518 10 residues pruned to eliminate duplicates Z: 11 15.985 1.941 0.453 0.868 0.900 0.600 CA 1.456 10 residues pruned to eliminate duplicates Z: 12 13.415 1.777 0.479 0.735 0.909 0.455 CA 1.370 12 residues pruned to eliminate duplicates Z: 12 13.021 1.938 0.526 0.714 0.818 0.455 CB 1.336 12 residues pruned to eliminate duplicates Z: 11 11.423 1.933 0.441 0.785 0.700 0.600 CB 1.442 11 residues pruned to eliminate duplicates Z: 10 20.045 2.025 0.490 0.883 1.000 0.667 CB 1.600 10 residues pruned to eliminate duplicates Z: 7 2.955 1.594 0.137 0.150 0.833 0.167 CB 1.229 Z: 6 3.981 1.539 0.018 0.729 1.000 0.800 CB 0.925 6 residues pruned to eliminate duplicates Z: 9 3.401 1.694 0.322 0.360 0.500 0.375 CB 1.249 6 1.675 1.519 -0.146 0.367 0.800 0.800 CB 0.832 ? Z: 6 5.849 1.891 0.264 0.415 1.000 0.800 CB 1.196 6 residues pruned to eliminate duplicates Z: 15 10.937 1.964 0.632 0.348 0.929 0.643 CB 1.157 18 residues pruned to eliminate duplicates Z: 6 6.370 1.784 0.683 0.346 0.800 0.600 O 1.401 6 residues pruned to eliminate duplicates Z: 32 16.858 1.944 0.431 0.468 0.935 0.581 CB 1.202 28 residues pruned to eliminate duplicates Z: 7 3.653 1.473 0.488 0.246 0.833 0.667 CB 1.094 7 residues pruned to eliminate duplicates Z: 14 7.357 1.873 0.557 0.386 0.846 0.538 CB 0.934 14 residues pruned to eliminate duplicates Z: 16 11.620 1.917 0.518 0.407 1.000 0.467 CB 1.137 16 residues pruned to eliminate duplicates Z: 17 9.117 1.861 0.557 0.376 0.812 0.500 CB 1.105 17 residues pruned to eliminate duplicates Z: 17 10.015 1.865 0.461 0.396 0.938 0.625 CB 1.095 17 residues pruned to eliminate duplicates Z: 17 9.239 1.883 0.475 0.359 0.875 0.500 CB 1.106 17 residues pruned to eliminate duplicates Z: 16 10.108 1.918 0.710 0.392 0.800 0.533 CB 1.115 16 residues pruned to eliminate duplicates Z: 24 11.169 1.806 0.485 0.358 0.913 0.522 CB 1.109 23 residues pruned to eliminate duplicates 6 0.532 1.586 0.143 0.249 0.400 0.200 CB 0.438 ? Z: 17 15.460 1.916 0.500 0.630 0.875 0.625 CB 1.359 17 residues pruned to eliminate duplicates Z: 18 14.014 1.859 0.579 0.568 0.765 0.647 CB 1.417 18 residues pruned to eliminate duplicates Z: 11 10.747 2.020 0.305 0.593 0.800 0.600 CA 1.474 11 residues pruned to eliminate duplicates Z: 16 11.781 1.925 0.331 0.589 1.000 0.667 CB 1.091 16 residues pruned to eliminate duplicates Z: 14 16.164 2.014 0.767 0.693 0.846 0.846 CB 1.248 14 residues pruned to eliminate duplicates Z: 17 28.965 2.077 0.841 0.915 1.000 0.812 CB 1.338 17 residues pruned to eliminate duplicates Z: 16 16.507 2.007 0.534 0.698 0.933 0.333 CB 1.238 16 residues pruned to eliminate duplicates Z: 20 25.262 2.033 0.827 0.769 0.895 0.632 CB 1.373 20 residues pruned to eliminate duplicates Z: 18 30.654 2.057 0.806 0.916 1.000 0.765 CB 1.413 18 residues pruned to eliminate duplicates Z: 18 27.821 2.058 0.793 0.917 1.000 0.765 CB 1.291 18 residues pruned to eliminate duplicates Z: 20 27.500 2.025 0.720 0.876 1.000 0.632 CB 1.316 20 residues pruned to eliminate duplicates Z: 17 30.097 2.064 0.895 0.917 1.000 0.812 CB 1.358 17 residues pruned to eliminate duplicates Z: 19 27.921 2.024 0.960 0.893 0.944 0.778 CB 1.261 19 residues pruned to eliminate duplicates Z: 20 27.409 2.031 0.831 0.784 0.947 0.579 CB 1.390 20 residues pruned to eliminate duplicates Z: 19 31.556 2.041 0.953 0.819 1.000 0.667 CB 1.414 19 residues pruned to eliminate duplicates Z: 20 29.034 1.936 1.283 0.869 0.947 0.421 CB 1.162 20 residues pruned to eliminate duplicates Z: 19 27.123 2.017 0.837 0.908 0.944 0.556 CB 1.298 19 residues pruned to eliminate duplicates Z: 18 28.815 2.076 1.005 0.895 1.000 0.706 CB 1.204 18 residues pruned to eliminate duplicates Z: 8 11.302 1.748 0.588 0.741 0.857 0.714 CB 1.446 8 residues pruned to eliminate duplicates Z: 26 11.268 1.876 0.398 0.339 0.880 0.560 CB 1.164 35 residues pruned to eliminate duplicates Z: 13 16.235 2.141 0.787 0.604 0.917 0.583 CB 1.210 13 residues pruned to eliminate duplicates Z: 21 11.282 2.017 0.380 0.389 0.900 0.350 CB 1.133 22 residues pruned to eliminate duplicates Z: 9 18.230 2.112 0.809 0.874 0.875 0.625 CB 1.404 Z: 9 14.643 2.167 0.394 0.802 1.000 0.750 CB 1.316 8 residues pruned to eliminate duplicates Z: 10 19.791 2.034 0.709 0.826 1.000 0.667 CB 1.431 10 residues pruned to eliminate duplicates Z: 11 15.757 1.935 0.289 0.791 1.000 0.700 CB 1.548 11 residues pruned to eliminate duplicates Z: 10 14.254 2.059 0.630 0.680 0.778 0.556 CB 1.543 10 residues pruned to eliminate duplicates Z: 9 5.073 1.705 0.633 0.264 0.750 0.625 CB 1.124 Z: 8 4.123 1.479 0.494 0.477 0.714 0.429 N 1.011 Z: 8 4.835 1.776 -0.087 0.705 1.000 0.714 CB 0.935 8 residues pruned to eliminate duplicates Z: 14 6.681 1.743 0.106 0.560 0.846 0.615 CB 1.071 13 residues pruned to eliminate duplicates Z: 6 7.707 1.913 0.644 0.569 0.800 0.200 CB 1.281 6 residues pruned to eliminate duplicates Z: 7 5.534 1.929 0.419 0.507 0.667 0.333 CB 1.230 7 residues pruned to eliminate duplicates 6 1.237 1.592 0.698 0.269 0.600 0.200 CB 0.443 ? Z: 6 6.471 2.066 0.141 0.714 1.000 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 17 11.291 1.744 0.660 0.364 0.938 0.500 CB 1.204 12 residues pruned to eliminate duplicates Z: 7 3.426 1.351 0.897 0.275 0.833 0.500 N 0.845 7 residues pruned to eliminate duplicates Z: 13 12.203 1.803 0.700 0.379 0.917 0.500 CB 1.427 13 residues pruned to eliminate duplicates Z: 6 6.891 1.924 0.368 0.488 1.000 0.400 CA 1.185 6 residues pruned to eliminate duplicates Z: 16 9.086 1.815 0.479 0.334 0.867 0.467 CA 1.209 13 residues pruned to eliminate duplicates Z: 7 9.392 1.938 0.421 0.890 1.000 1.000 CB 1.002 7 residues pruned to eliminate duplicates Z: 7 5.489 1.850 0.312 0.395 0.833 0.833 CB 1.237 7 residues pruned to eliminate duplicates Z: 17 13.686 2.009 -0.002 0.838 1.000 0.688 CB 1.275 17 residues pruned to eliminate duplicates Z: 8 8.144 1.791 0.355 0.739 1.000 0.429 CB 1.023 8 residues pruned to eliminate duplicates Z: 20 12.258 1.878 0.227 0.871 0.947 0.842 CB 0.940 20 residues pruned to eliminate duplicates Z: 11 7.494 1.841 0.428 0.644 0.900 0.600 CB 0.876 11 residues pruned to eliminate duplicates Z: 14 20.209 2.030 0.636 0.788 1.000 0.769 CB 1.310 14 residues pruned to eliminate duplicates Z: 14 13.137 1.857 0.625 0.806 1.000 0.923 CB 0.924 14 residues pruned to eliminate duplicates Z: 14 17.601 1.913 0.929 0.848 1.000 0.615 CB 0.981 14 residues pruned to eliminate duplicates Z: 19 15.218 1.912 0.390 0.904 1.000 0.778 CB 0.961 19 residues pruned to eliminate duplicates Z: 13 18.302 1.962 1.010 0.830 1.000 0.750 CB 1.007 14 residues pruned to eliminate duplicates Z: 14 17.282 1.893 0.878 0.850 1.000 0.692 CB 0.999 13 residues pruned to eliminate duplicates Z: 13 16.944 1.950 0.820 0.866 0.917 0.667 CB 1.101 14 residues pruned to eliminate duplicates Z: 14 16.503 1.862 0.849 0.835 0.923 0.769 CB 1.079 14 residues pruned to eliminate duplicates Z: 12 16.107 2.027 0.895 0.871 0.909 0.727 CB 1.015 12 residues pruned to eliminate duplicates Z: 14 17.615 1.895 0.855 0.852 1.000 0.692 CB 1.028 14 residues pruned to eliminate duplicates 293 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 11 D: 7 E: 12 F: 14 G: 11 H: 7 I: 8 J: 18 K: 41 L: 7 M: 17 N: 10 O: 6 P: 38 Q: 10 R: 9 S: 12 T: 17 U: 20 CC for partial structure against native data = 23.87 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.439, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.560, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3185 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 594 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 18.550 2.041 0.548 0.906 1.000 0.800 CB 1.320 B: 11 9.901 1.950 0.444 0.754 0.900 0.800 CB 0.986 C: 9 16.448 1.993 0.592 0.826 0.875 0.625 CB 1.580 D: 8 15.808 2.120 0.642 0.786 0.714 0.571 CB 1.870 8 residues pruned to eliminate duplicates E: 10 15.827 2.106 0.552 0.824 0.889 0.889 CB 1.372 9 residues pruned to eliminate duplicates F: 16 21.169 2.090 0.638 0.873 0.933 0.667 CB 1.246 G: 7 8.252 1.866 0.252 0.608 1.000 0.667 CB 1.302 H: 11 13.464 1.978 0.287 0.780 0.900 0.400 CB 1.451 I: 13 9.458 1.999 0.235 0.431 0.750 0.333 CA 1.584 J: 9 13.054 2.008 0.684 0.765 1.000 0.375 CB 1.079 9 residues pruned to eliminate duplicates K: 17 24.366 2.118 0.745 0.891 0.938 0.625 CB 1.263 16 residues pruned to eliminate duplicates L: 19 20.865 2.011 0.589 0.880 0.889 0.667 CB 1.255 19 residues pruned to eliminate duplicates M: 11 15.715 1.886 0.283 0.865 1.000 1.000 CA 1.505 N: 10 19.221 2.072 0.645 0.902 1.000 1.000 CB 1.340 10 residues pruned to eliminate duplicates O: 12 6.796 1.995 0.201 0.470 0.727 0.545 CB 1.212 12 residues pruned to eliminate duplicates P: 12 13.134 1.901 0.831 0.799 0.909 0.545 CB 0.963 12 residues pruned to eliminate duplicates Q: 6 5.438 2.173 -0.247 0.874 1.000 1.000 CB 1.082 R: 12 16.326 1.980 0.351 0.811 1.000 0.818 CB 1.403 11 residues pruned to eliminate duplicates S: 18 24.367 2.007 0.599 0.896 1.000 0.647 CB 1.318 T: 13 14.288 1.781 0.626 0.763 0.917 0.833 CB 1.230 13 residues pruned to eliminate duplicates U: 16 15.285 1.896 0.727 0.840 0.867 0.467 CB 1.038 V: 8 4.327 1.697 0.348 0.388 0.857 0.571 CB 0.939 W: 10 8.559 1.953 0.326 0.745 0.778 0.444 CB 1.138 11 residues pruned to eliminate duplicates X: 10 15.760 2.059 0.324 0.754 1.000 0.556 CA 1.537 Y: 11 14.115 2.067 0.298 0.781 0.900 0.700 CA 1.444 10 residues pruned to eliminate duplicates Z: 19 28.758 1.987 0.705 0.894 0.944 0.833 CA 1.520 10 residues pruned to eliminate duplicates Z: 15 20.648 1.878 0.625 0.848 1.000 0.714 CA 1.342 11 residues pruned to eliminate duplicates Z: 10 17.014 1.961 0.695 0.831 1.000 0.778 CA 1.283 10 residues pruned to eliminate duplicates Z: 11 14.384 1.761 0.658 0.895 1.000 0.900 CA 1.117 Z: 16 17.199 2.056 0.077 0.908 1.000 1.000 CB 1.425 16 residues pruned to eliminate duplicates Z: 14 27.480 1.917 1.088 0.896 0.923 0.692 CA 1.477 14 residues pruned to eliminate duplicates Z: 12 17.926 1.958 0.592 0.775 0.909 0.455 CB 1.496 12 residues pruned to eliminate duplicates Z: 10 8.709 2.021 0.450 0.875 1.000 0.778 CB 0.720 10 residues pruned to eliminate duplicates Z: 8 19.389 2.201 0.516 0.907 1.000 0.857 N 1.561 8 residues pruned to eliminate duplicates Z: 12 18.758 1.941 0.509 0.897 1.000 0.909 CB 1.383 11 residues pruned to eliminate duplicates Z: 6 9.916 1.811 0.369 0.630 1.000 0.800 CB 1.583 Z: 12 14.776 1.932 0.418 0.868 1.000 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 14 20.097 1.866 0.621 0.846 0.923 0.769 CA 1.483 14 residues pruned to eliminate duplicates Z: 15 15.325 1.769 0.633 0.772 0.857 0.643 CA 1.300 15 residues pruned to eliminate duplicates Z: 19 22.325 1.928 0.527 0.870 1.000 0.722 CB 1.305 19 residues pruned to eliminate duplicates Z: 21 13.091 1.894 0.441 0.533 0.900 0.700 CB 1.154 19 residues pruned to eliminate duplicates Z: 10 4.033 2.020 -0.027 0.322 0.778 0.333 CB 1.070 Z: 12 4.872 1.716 0.387 0.291 0.636 0.636 CB 1.226 4 residues pruned to eliminate duplicates Z: 6 3.525 1.732 0.291 0.350 0.600 0.400 CB 1.381 Z: 11 11.847 1.929 0.507 0.755 1.000 0.700 CB 1.026 25 residues pruned to eliminate duplicates Z: 11 21.330 1.958 0.659 0.899 1.000 1.000 CB 1.485 11 residues pruned to eliminate duplicates Z: 6 4.309 1.903 0.374 0.438 0.600 0.400 CB 1.310 Z: 11 8.772 1.888 0.079 0.879 1.000 0.700 CB 0.988 11 residues pruned to eliminate duplicates Z: 7 8.647 2.039 -0.054 0.890 1.000 0.833 CB 1.317 7 residues pruned to eliminate duplicates Z: 15 15.403 1.838 0.384 0.779 1.000 0.571 CA 1.265 15 residues pruned to eliminate duplicates Z: 12 13.441 1.904 0.701 0.390 1.000 0.636 CA 1.405 8 residues pruned to eliminate duplicates Z: 8 3.873 1.678 0.134 0.278 0.857 0.429 CB 1.154 Z: 11 22.914 2.036 0.704 0.824 1.000 0.800 CA 1.577 11 residues pruned to eliminate duplicates Z: 17 19.999 2.062 0.773 0.853 0.875 0.688 CB 1.155 17 residues pruned to eliminate duplicates Z: 6 4.950 2.172 -0.046 0.584 0.800 0.400 CB 1.232 Z: 18 20.247 1.876 0.912 0.743 0.882 0.529 CB 1.248 16 residues pruned to eliminate duplicates Z: 18 32.345 1.997 0.927 0.900 0.941 0.824 CA 1.547 18 residues pruned to eliminate duplicates Z: 8 6.584 1.923 0.239 0.718 0.714 0.429 CB 1.201 8 residues pruned to eliminate duplicates Z: 14 3.150 1.536 0.384 0.218 0.846 0.308 CB 0.677 Z: 12 15.161 2.004 0.176 0.851 1.000 0.818 CA 1.436 12 residues pruned to eliminate duplicates Z: 18 17.474 2.001 0.101 0.945 1.000 1.000 CB 1.332 18 residues pruned to eliminate duplicates Z: 8 6.500 1.817 0.378 0.790 1.000 0.429 CB 0.760 8 residues pruned to eliminate duplicates Z: 19 20.077 1.966 0.545 0.910 0.944 0.667 CB 1.169 19 residues pruned to eliminate duplicates Z: 10 11.773 1.961 0.448 0.800 0.778 0.444 CB 1.367 10 residues pruned to eliminate duplicates Z: 8 9.035 1.986 0.184 0.875 1.000 0.857 CB 1.056 Z: 18 14.688 1.912 0.453 0.831 0.824 0.588 CB 1.170 18 residues pruned to eliminate duplicates Z: 16 16.830 1.940 0.265 0.918 1.000 0.933 CB 1.249 16 residues pruned to eliminate duplicates Z: 18 34.014 1.949 1.008 0.895 0.941 0.588 CB 1.605 18 residues pruned to eliminate duplicates Z: 16 16.888 1.850 0.953 0.770 0.800 0.467 CB 1.188 16 residues pruned to eliminate duplicates Z: 7 2.632 1.704 0.054 0.385 0.833 0.333 CB 0.812 Z: 11 11.007 2.059 0.294 0.751 0.900 0.800 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 13.724 1.817 0.514 0.813 1.000 0.444 CB 1.267 10 residues pruned to eliminate duplicates Z: 6 5.601 2.101 -0.128 0.883 1.000 1.000 CB 0.988 6 residues pruned to eliminate duplicates Z: 12 6.563 1.697 0.407 0.542 1.000 0.636 CB 0.795 Z: 19 35.755 1.962 0.997 0.933 1.000 0.722 N 1.501 19 residues pruned to eliminate duplicates Z: 6 7.410 1.904 0.351 0.862 0.800 0.600 CA 1.182 6 residues pruned to eliminate duplicates Z: 7 13.276 1.904 1.066 0.663 1.000 0.667 CB 1.185 5 residues pruned to eliminate duplicates Z: 8 5.423 1.480 0.217 0.860 1.000 0.571 CB 0.836 8 residues pruned to eliminate duplicates 7 1.798 1.478 0.773 0.228 0.500 0.500 N 0.770 ? Z: 13 3.293 1.769 0.069 0.253 0.917 0.250 CB 0.728 10 residues pruned to eliminate duplicates Z: 11 15.117 1.906 0.678 0.853 0.900 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 8 3.819 1.633 0.079 0.327 0.857 0.571 N 1.156 Z: 10 18.042 1.791 1.004 0.845 1.000 0.778 CB 1.246 9 residues pruned to eliminate duplicates Z: 8 7.993 1.789 0.518 0.805 0.857 0.571 CB 0.995 Z: 13 15.098 1.770 0.722 0.725 0.917 0.333 CA 1.274 13 residues pruned to eliminate duplicates Z: 14 15.015 2.000 0.070 0.875 1.000 0.692 CB 1.417 14 residues pruned to eliminate duplicates Z: 9 2.986 1.473 0.500 0.215 0.875 0.625 CB 0.763 Z: 7 4.277 1.615 0.341 0.532 0.667 0.500 CB 1.172 Z: 18 7.203 1.769 0.460 0.278 0.706 0.353 CB 1.232 18 residues pruned to eliminate duplicates Z: 9 12.500 1.948 0.311 0.839 1.000 0.875 CA 1.293 9 residues pruned to eliminate duplicates Z: 9 12.193 2.111 0.232 0.848 1.000 0.625 CB 1.229 9 residues pruned to eliminate duplicates Z: 18 25.798 2.007 0.508 0.931 1.000 1.000 CA 1.444 18 residues pruned to eliminate duplicates Z: 6 2.321 1.400 0.169 0.673 1.000 0.800 CA 0.541 6 residues pruned to eliminate duplicates Z: 11 15.134 2.015 0.280 0.876 1.000 0.900 CA 1.349 11 residues pruned to eliminate duplicates Z: 11 9.941 1.966 0.276 0.799 0.900 0.700 CB 1.072 11 residues pruned to eliminate duplicates Z: 16 5.329 1.808 0.378 0.304 0.733 0.467 CB 0.937 8 residues pruned to eliminate duplicates Z: 10 8.251 1.925 0.156 0.434 1.000 0.556 CB 1.323 Z: 18 18.940 1.873 0.586 0.863 0.941 0.824 CB 1.206 18 residues pruned to eliminate duplicates Z: 12 3.902 1.672 0.340 0.375 0.727 0.455 CB 0.825 11 residues pruned to eliminate duplicates Z: 17 19.914 2.082 0.422 0.877 0.938 0.625 CB 1.304 17 residues pruned to eliminate duplicates Z: 10 12.077 1.914 0.389 0.762 0.889 0.556 CB 1.349 10 residues pruned to eliminate duplicates Z: 15 21.074 1.913 0.635 0.866 1.000 0.571 CB 1.319 15 residues pruned to eliminate duplicates Z: 8 10.033 1.788 1.023 0.824 1.000 0.714 CB 0.792 7 residues pruned to eliminate duplicates Z: 18 32.482 1.951 1.093 0.900 0.882 0.706 CB 1.562 18 residues pruned to eliminate duplicates Z: 10 24.507 1.902 1.155 0.918 1.000 0.556 N 1.406 11 residues pruned to eliminate duplicates Z: 9 9.821 1.740 0.359 0.842 1.000 1.000 CA 1.094 9 residues pruned to eliminate duplicates Z: 16 8.041 1.524 0.709 0.455 0.800 0.467 CB 1.043 15 residues pruned to eliminate duplicates Z: 11 16.755 2.033 0.565 0.759 1.000 0.700 CA 1.323 11 residues pruned to eliminate duplicates Z: 13 6.250 1.856 0.155 0.435 0.833 0.417 CB 1.080 13 residues pruned to eliminate duplicates Z: 9 7.189 1.740 0.245 0.402 1.000 0.500 N 1.300 Z: 11 14.564 1.999 0.197 0.811 1.000 0.600 CA 1.468 11 residues pruned to eliminate duplicates Z: 10 5.843 1.791 -0.027 0.496 1.000 0.556 CB 1.122 10 residues pruned to eliminate duplicates Z: 11 12.603 1.658 0.985 0.786 0.800 0.700 CA 1.177 11 residues pruned to eliminate duplicates Z: 17 17.272 1.843 0.519 0.852 1.000 0.875 CA 1.141 18 residues pruned to eliminate duplicates Z: 11 5.956 1.680 0.187 0.471 0.800 0.400 C 1.217 6 residues pruned to eliminate duplicates Z: 9 4.946 1.688 0.244 0.376 1.000 0.625 CB 0.951 8 residues pruned to eliminate duplicates Z: 6 3.650 2.024 -0.206 0.501 0.800 0.400 CB 1.269 Z: 14 7.071 1.757 0.944 0.424 0.615 0.538 CB 1.010 14 residues pruned to eliminate duplicates Z: 19 31.892 1.953 0.959 0.889 0.944 0.444 CB 1.497 19 residues pruned to eliminate duplicates Z: 10 13.332 1.772 0.759 0.803 1.000 0.667 CA 1.094 10 residues pruned to eliminate duplicates Z: 7 8.675 2.111 0.213 0.814 0.667 0.667 CA 1.579 7 residues pruned to eliminate duplicates Z: 6 12.428 2.049 0.808 0.871 0.800 0.800 CB 1.367 6 residues pruned to eliminate duplicates Z: 9 5.328 1.979 -0.147 0.483 0.875 0.500 CB 1.298 8 residues pruned to eliminate duplicates Z: 6 6.296 1.659 0.298 0.690 1.000 0.600 CB 1.098 5 residues pruned to eliminate duplicates Z: 11 15.421 2.005 0.367 0.907 1.000 0.800 CB 1.265 11 residues pruned to eliminate duplicates Z: 9 7.862 1.778 0.395 0.819 0.875 0.500 CB 0.971 8 residues pruned to eliminate duplicates Z: 18 33.292 2.019 0.845 0.892 1.000 0.765 CB 1.558 19 residues pruned to eliminate duplicates Z: 9 8.661 1.910 0.109 0.690 0.875 0.375 CA 1.388 9 residues pruned to eliminate duplicates Z: 12 17.254 1.953 0.373 0.857 1.000 0.909 CB 1.429 12 residues pruned to eliminate duplicates Z: 20 5.857 1.458 0.625 0.246 0.684 0.211 CB 1.112 9 residues pruned to eliminate duplicates Z: 9 13.292 1.716 0.836 0.789 1.000 0.875 CB 1.157 9 residues pruned to eliminate duplicates Z: 14 8.839 1.770 0.191 0.363 1.000 0.385 CB 1.348 14 residues pruned to eliminate duplicates Z: 12 4.146 1.381 0.425 0.301 0.727 0.455 CB 1.090 Z: 10 4.185 1.547 0.516 0.473 0.889 0.556 CB 0.688 Z: 11 11.838 2.138 0.023 0.719 1.000 0.700 CB 1.403 11 residues pruned to eliminate duplicates Z: 12 6.785 1.949 0.310 0.370 1.000 0.545 CB 0.921 9 residues pruned to eliminate duplicates Z: 9 4.627 1.768 -0.143 0.461 1.000 0.750 CB 1.123 9 residues pruned to eliminate duplicates Z: 9 11.279 1.740 0.386 0.844 1.000 0.875 CA 1.231 9 residues pruned to eliminate duplicates Z: 17 28.702 2.046 0.789 0.909 0.938 0.812 CB 1.484 17 residues pruned to eliminate duplicates Z: 18 17.208 2.014 0.438 0.825 0.882 0.588 CB 1.233 18 residues pruned to eliminate duplicates Z: 9 11.201 2.034 0.234 0.876 0.750 0.625 CB 1.529 9 residues pruned to eliminate duplicates Z: 9 13.521 1.861 0.606 0.860 1.000 0.750 CA 1.176 10 residues pruned to eliminate duplicates Z: 7 3.331 1.383 0.642 0.335 0.833 0.500 CB 0.860 Z: 13 17.778 1.922 0.593 0.892 0.917 0.583 N 1.314 13 residues pruned to eliminate duplicates Z: 10 17.372 1.735 0.763 0.802 1.000 0.889 CA 1.454 10 residues pruned to eliminate duplicates Z: 12 12.787 1.961 0.010 0.869 1.000 1.000 CA 1.421 12 residues pruned to eliminate duplicates Z: 10 11.491 1.867 0.349 0.833 1.000 0.667 CB 1.140 10 residues pruned to eliminate duplicates Z: 13 8.234 1.671 0.550 0.421 0.917 0.583 CB 1.087 13 residues pruned to eliminate duplicates Z: 8 3.653 1.706 0.179 0.393 0.857 0.286 CB 0.897 8 residues pruned to eliminate duplicates Z: 6 2.494 1.195 0.961 0.543 0.800 0.600 CB 0.571 Z: 6 2.084 1.577 0.471 0.294 0.600 0.400 CB 0.843 6 residues pruned to eliminate duplicates Z: 19 33.041 2.010 0.856 0.883 0.944 0.722 CA 1.598 19 residues pruned to eliminate duplicates Z: 16 12.681 2.095 0.057 0.519 0.933 0.600 CB 1.554 17 residues pruned to eliminate duplicates 6 0.984 1.309 0.195 0.346 0.600 0.400 CB 0.554 ? Z: 12 7.178 1.720 0.411 0.467 0.727 0.455 CB 1.268 12 residues pruned to eliminate duplicates Z: 18 31.649 1.964 0.870 0.902 0.941 0.647 CA 1.583 18 residues pruned to eliminate duplicates Z: 7 3.892 1.611 0.283 0.665 0.833 0.667 CB 0.792 Z: 8 2.229 1.385 0.361 0.341 0.571 0.429 N 0.930 Z: 8 10.649 1.726 0.627 0.764 1.000 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 4.193 1.412 0.730 0.543 0.800 0.600 N 0.920 Z: 10 9.543 1.682 0.293 0.659 1.000 0.889 N 1.262 9 residues pruned to eliminate duplicates Z: 8 2.235 1.727 0.098 0.182 0.571 0.286 CB 1.143 8 residues pruned to eliminate duplicates Z: 6 3.319 1.238 0.180 0.459 1.000 0.600 O 1.060 Z: 7 3.374 1.764 0.261 0.510 0.667 0.667 CB 0.919 7 residues pruned to eliminate duplicates Z: 38 13.445 1.807 0.236 0.389 0.919 0.541 CB 1.212 42 residues pruned to eliminate duplicates Z: 6 7.366 1.628 0.431 0.870 1.000 0.600 CB 1.031 7 residues pruned to eliminate duplicates Z: 6 3.113 1.513 0.244 0.336 0.800 0.600 CB 1.105 Z: 11 5.003 1.735 0.291 0.380 0.800 0.300 CB 1.003 8 residues pruned to eliminate duplicates Z: 6 3.814 1.664 0.507 0.395 0.600 0.400 N 1.267 Z: 6 4.848 1.729 -0.011 0.566 1.000 0.800 CB 1.190 Z: 19 19.270 2.032 0.295 0.921 1.000 0.833 CB 1.215 19 residues pruned to eliminate duplicates Z: 11 9.333 1.790 0.355 0.795 1.000 0.900 CB 0.940 11 residues pruned to eliminate duplicates Z: 8 7.200 1.909 -0.147 0.851 1.000 0.714 CB 1.237 8 residues pruned to eliminate duplicates Z: 13 18.638 1.850 0.521 0.826 1.000 0.917 CB 1.442 13 residues pruned to eliminate duplicates Z: 9 9.959 1.736 0.347 0.855 1.000 1.000 CA 1.111 9 residues pruned to eliminate duplicates Z: 13 6.339 2.032 0.293 0.277 0.750 0.333 N 1.196 13 residues pruned to eliminate duplicates Z: 11 4.706 1.590 0.453 0.367 0.800 0.500 CB 0.928 11 residues pruned to eliminate duplicates Z: 15 12.886 1.714 0.882 0.867 0.857 0.357 CB 0.912 15 residues pruned to eliminate duplicates Z: 6 6.507 1.917 0.760 0.748 1.000 1.000 CB 0.691 6 residues pruned to eliminate duplicates 6 1.708 1.674 -0.239 0.513 0.800 0.400 CB 0.740 ? Z: 7 2.490 1.416 0.104 0.445 0.667 0.333 N 1.033 7 residues pruned to eliminate duplicates Z: 12 18.307 1.872 0.515 0.852 1.000 0.727 CA 1.440 12 residues pruned to eliminate duplicates Z: 12 5.411 1.664 0.107 0.567 0.818 0.636 CB 1.014 12 residues pruned to eliminate duplicates Z: 7 3.181 1.287 0.557 0.728 0.833 0.833 CB 0.633 Z: 7 2.718 1.429 0.596 0.339 0.667 0.500 CB 0.869 Z: 7 2.507 1.507 0.124 0.363 0.833 0.500 CA 0.840 Z: 11 18.024 2.052 0.523 0.864 1.000 0.900 CB 1.337 11 residues pruned to eliminate duplicates Z: 9 3.158 1.486 0.238 0.394 0.875 0.625 CB 0.776 Z: 9 2.633 1.487 0.385 0.156 0.625 0.375 C 1.102 Z: 12 14.290 1.743 0.653 0.773 0.909 0.455 N 1.292 10 residues pruned to eliminate duplicates Z: 9 4.863 1.698 0.106 0.549 0.875 0.625 CB 0.997 9 residues pruned to eliminate duplicates Z: 6 2.979 1.152 0.528 0.591 0.800 0.600 CB 0.867 Z: 17 26.153 2.105 0.600 0.906 0.938 0.750 CB 1.473 17 residues pruned to eliminate duplicates Z: 6 2.355 1.608 -0.018 0.278 0.800 0.400 CB 1.071 Z: 16 6.951 1.716 0.545 0.341 0.800 0.400 CB 1.006 12 residues pruned to eliminate duplicates Z: 6 4.460 1.459 0.511 0.531 0.800 0.400 N 1.096 Z: 10 2.314 1.290 0.387 0.286 0.667 0.444 CB 0.823 Z: 6 2.454 1.254 0.729 0.494 0.800 0.600 CB 0.636 9 residues pruned to eliminate duplicates Z: 6 12.963 1.901 0.581 0.837 1.000 0.800 CA 1.443 6 residues pruned to eliminate duplicates Z: 10 2.843 1.487 0.261 0.328 0.667 0.333 CB 0.915 6 1.777 1.266 0.013 0.292 0.800 0.200 C 0.977 ? Z: 6 4.657 1.721 0.028 0.370 1.000 0.400 C 1.354 Z: 6 2.926 1.277 0.826 0.286 0.800 0.800 N 0.893 Z: 18 10.615 1.816 0.460 0.581 0.824 0.588 CB 1.091 19 residues pruned to eliminate duplicates Z: 7 5.839 1.712 0.947 0.629 1.000 0.667 CB 0.633 Z: 17 22.847 2.024 0.505 0.928 0.938 0.688 CB 1.400 17 residues pruned to eliminate duplicates Z: 6 2.262 1.265 0.436 0.668 0.800 0.600 CB 0.596 Z: 12 9.889 1.930 0.188 0.788 0.909 0.727 CA 1.111 12 residues pruned to eliminate duplicates Z: 16 11.272 1.747 0.446 0.640 0.867 0.800 CB 1.166 16 residues pruned to eliminate duplicates Z: 16 19.776 1.922 0.665 0.834 0.933 0.667 CB 1.281 16 residues pruned to eliminate duplicates Z: 7 6.570 1.876 0.682 0.397 1.000 0.667 CB 0.947 Z: 8 3.363 1.693 1.071 0.313 0.571 0.143 CB 0.780 8 residues pruned to eliminate duplicates Z: 6 3.385 1.802 -0.057 0.280 1.000 0.800 CB 1.141 Z: 20 8.955 2.047 -0.047 0.413 0.895 0.526 CB 1.289 20 residues pruned to eliminate duplicates Z: 19 27.839 1.955 1.023 0.932 0.944 0.667 CB 1.226 20 residues pruned to eliminate duplicates 6 1.798 1.146 0.469 0.393 0.800 0.600 CB 0.668 ? Z: 10 16.008 2.057 0.612 0.872 0.889 0.889 CB 1.319 10 residues pruned to eliminate duplicates Z: 13 10.792 1.868 0.713 0.738 0.750 0.667 CB 1.048 13 residues pruned to eliminate duplicates Z: 13 7.774 1.900 0.190 0.463 0.833 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 16 26.220 2.010 0.907 0.850 1.000 0.533 CB 1.309 16 residues pruned to eliminate duplicates Z: 10 5.264 1.385 0.447 0.508 0.889 0.556 CB 0.978 Z: 8 4.729 1.784 0.209 0.541 0.857 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 7 2.228 1.290 0.491 0.372 0.833 0.667 N 0.651 Z: 11 3.180 1.434 0.018 0.488 0.900 0.600 CB 0.775 Z: 6 6.639 1.792 0.488 0.550 1.000 0.800 CB 1.061 6 residues pruned to eliminate duplicates Z: 14 10.719 1.672 0.794 0.592 0.846 0.538 CB 1.073 18 residues pruned to eliminate duplicates Z: 6 3.200 1.481 0.331 0.430 0.800 0.800 CB 0.976 Z: 8 9.015 1.910 0.663 0.741 0.571 0.571 CB 1.514 8 residues pruned to eliminate duplicates Z: 8 7.499 1.699 0.592 0.517 0.857 0.429 CB 1.202 7 residues pruned to eliminate duplicates Z: 10 4.020 1.306 0.700 0.284 0.889 0.333 O 0.866 Z: 8 3.211 1.520 0.346 0.457 0.571 0.429 O 1.085 8 residues pruned to eliminate duplicates Z: 6 5.709 1.393 1.163 0.451 0.800 0.600 O 1.114 Using tripeptides from previous cycle as seeds Z: 20 8.400 1.706 0.557 0.557 0.737 0.579 CB 0.932 12 residues pruned to eliminate duplicates Z: 12 12.717 1.833 0.295 0.891 1.000 0.727 CB 1.161 12 residues pruned to eliminate duplicates Z: 16 9.388 1.772 0.598 0.447 0.800 0.400 CB 1.130 15 residues pruned to eliminate duplicates Z: 11 9.019 1.996 -0.113 0.874 1.000 1.000 CA 1.172 11 residues pruned to eliminate duplicates Z: 16 13.611 1.785 0.592 0.646 0.800 0.600 CA 1.349 16 residues pruned to eliminate duplicates Z: 15 11.981 1.940 0.312 0.561 0.786 0.500 CB 1.509 15 residues pruned to eliminate duplicates Z: 11 17.592 1.979 0.827 0.765 0.900 0.600 CA 1.351 11 residues pruned to eliminate duplicates Z: 11 10.905 1.956 0.305 0.768 0.900 0.700 CA 1.184 11 residues pruned to eliminate duplicates Z: 17 14.165 1.928 0.569 0.678 0.875 0.625 CB 1.136 17 residues pruned to eliminate duplicates Z: 11 13.978 2.043 0.507 0.836 1.000 0.600 CB 1.075 11 residues pruned to eliminate duplicates Z: 6 5.709 1.635 0.582 0.467 0.800 0.400 CB 1.275 6 residues pruned to eliminate duplicates Z: 7 5.347 1.598 0.297 0.854 1.000 0.667 CB 0.778 6 residues pruned to eliminate duplicates Z: 6 5.392 1.586 0.206 0.871 1.000 0.800 CB 0.919 6 residues pruned to eliminate duplicates Z: 11 23.024 2.168 0.703 0.755 1.000 0.700 CB 1.571 12 residues pruned to eliminate duplicates Z: 12 15.813 1.911 0.428 0.836 1.000 0.727 CA 1.308 12 residues pruned to eliminate duplicates Z: 14 14.616 1.894 0.805 0.658 0.769 0.538 CB 1.331 14 residues pruned to eliminate duplicates Z: 11 19.295 2.149 0.609 0.795 1.000 0.700 CB 1.363 11 residues pruned to eliminate duplicates Z: 11 15.229 2.111 0.448 0.696 0.900 0.500 CB 1.464 11 residues pruned to eliminate duplicates Z: 12 17.556 2.050 0.530 0.663 1.000 0.818 CB 1.451 12 residues pruned to eliminate duplicates Z: 11 21.734 2.162 0.661 0.747 1.000 0.700 CB 1.536 11 residues pruned to eliminate duplicates Z: 11 19.327 2.128 0.718 0.740 0.900 0.600 CB 1.498 11 residues pruned to eliminate duplicates Z: 12 17.324 1.988 0.591 0.771 0.909 0.818 CA 1.429 12 residues pruned to eliminate duplicates Z: 8 2.893 1.470 0.687 0.188 0.714 0.143 N 0.897 Z: 7 3.000 1.297 0.331 0.484 0.833 0.167 CB 0.865 7 residues pruned to eliminate duplicates Z: 6 3.841 1.384 0.420 0.363 1.000 0.800 CB 1.012 6 residues pruned to eliminate duplicates Z: 12 12.763 1.727 0.599 0.593 1.000 0.636 CB 1.276 13 residues pruned to eliminate duplicates Z: 14 18.469 1.778 0.680 0.804 0.923 0.692 CA 1.425 14 residues pruned to eliminate duplicates Z: 13 13.459 1.856 0.399 0.628 0.917 0.583 CA 1.446 13 residues pruned to eliminate duplicates Z: 11 12.444 2.033 0.570 0.674 0.700 0.500 CA 1.499 11 residues pruned to eliminate duplicates Z: 13 13.392 1.852 0.606 0.655 0.917 0.833 CA 1.227 13 residues pruned to eliminate duplicates Z: 13 18.424 1.934 0.762 0.805 0.917 0.583 CA 1.304 13 residues pruned to eliminate duplicates Z: 12 15.792 2.031 0.487 0.625 0.909 0.364 CA 1.542 12 residues pruned to eliminate duplicates Z: 14 15.973 1.891 0.744 0.774 0.769 0.462 CA 1.371 14 residues pruned to eliminate duplicates Z: 14 16.226 1.892 0.715 0.753 0.846 0.308 CA 1.308 14 residues pruned to eliminate duplicates Z: 14 18.175 1.878 0.682 0.837 0.923 0.462 CA 1.293 14 residues pruned to eliminate duplicates Z: 17 13.426 1.831 0.429 0.724 0.750 0.438 CB 1.397 17 residues pruned to eliminate duplicates Z: 16 15.267 1.841 0.515 0.735 0.867 0.533 CA 1.321 16 residues pruned to eliminate duplicates Z: 14 19.812 1.925 0.630 0.845 1.000 0.692 CA 1.301 14 residues pruned to eliminate duplicates Z: 13 11.801 2.004 0.849 0.655 0.750 0.417 CB 1.062 13 residues pruned to eliminate duplicates Z: 13 11.345 1.967 0.592 0.659 0.833 0.750 CB 1.083 13 residues pruned to eliminate duplicates Z: 15 16.102 2.002 0.785 0.637 0.857 0.571 CB 1.235 21 residues pruned to eliminate duplicates Z: 10 19.012 2.062 1.146 0.833 0.889 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 12 10.316 1.880 0.634 0.465 0.818 0.455 CB 1.283 12 residues pruned to eliminate duplicates Z: 16 11.610 1.859 0.727 0.564 0.867 0.600 CB 1.012 16 residues pruned to eliminate duplicates Z: 11 20.057 2.047 0.866 0.823 0.900 0.800 CB 1.395 11 residues pruned to eliminate duplicates Z: 14 11.569 1.814 0.509 0.482 0.923 0.462 CB 1.292 14 residues pruned to eliminate duplicates Z: 19 14.923 1.822 0.548 0.591 0.889 0.556 CB 1.286 19 residues pruned to eliminate duplicates Z: 6 3.614 1.559 0.364 0.489 0.800 0.800 N 0.961 6 residues pruned to eliminate duplicates Z: 8 7.591 1.835 0.567 0.494 0.857 0.429 N 1.171 8 residues pruned to eliminate duplicates Z: 8 6.757 1.825 0.527 0.446 0.857 0.857 N 1.130 8 residues pruned to eliminate duplicates Z: 19 31.106 1.995 0.840 0.830 0.944 0.722 CA 1.590 19 residues pruned to eliminate duplicates Z: 21 24.314 1.930 0.563 0.762 0.950 0.750 CA 1.504 21 residues pruned to eliminate duplicates Z: 15 7.427 1.677 0.415 0.440 0.714 0.357 CB 1.246 15 residues pruned to eliminate duplicates Z: 19 30.308 1.967 0.887 0.853 0.944 0.611 CA 1.506 19 residues pruned to eliminate duplicates Z: 20 29.182 1.953 0.861 0.768 1.000 0.474 CA 1.453 19 residues pruned to eliminate duplicates Z: 11 21.902 1.982 0.916 0.898 1.000 0.800 N 1.305 11 residues pruned to eliminate duplicates Z: 20 32.200 1.978 0.872 0.822 0.947 0.632 CB 1.593 21 residues pruned to eliminate duplicates Z: 19 33.610 1.994 0.938 0.868 0.944 0.667 CA 1.586 19 residues pruned to eliminate duplicates Z: 19 31.784 2.013 0.956 0.827 0.889 0.611 CA 1.613 19 residues pruned to eliminate duplicates Z: 18 32.154 2.009 0.898 0.899 0.941 0.765 CA 1.553 18 residues pruned to eliminate duplicates Z: 18 39.622 2.061 1.010 0.919 1.000 0.647 N 1.634 19 residues pruned to eliminate duplicates Z: 17 39.488 2.016 1.116 0.898 1.000 0.500 CB 1.655 17 residues pruned to eliminate duplicates Z: 19 32.130 1.907 1.081 0.806 0.944 0.500 CA 1.547 19 residues pruned to eliminate duplicates Z: 20 29.308 1.983 0.788 0.817 0.947 0.632 N 1.520 20 residues pruned to eliminate duplicates Z: 17 19.223 1.913 0.684 0.611 0.875 0.625 N 1.534 17 residues pruned to eliminate duplicates Z: 18 38.040 2.006 1.042 0.921 1.000 0.647 CB 1.584 18 residues pruned to eliminate duplicates Z: 7 5.443 1.699 0.610 0.302 0.833 0.500 CB 1.217 8 residues pruned to eliminate duplicates Z: 7 5.049 1.571 0.473 0.426 0.833 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 7 4.307 1.789 0.396 0.246 1.000 0.500 CA 0.944 Z: 7 3.298 1.800 0.334 0.240 0.667 0.500 CA 1.137 7 residues pruned to eliminate duplicates Z: 18 10.603 2.113 0.107 0.460 0.765 0.588 CB 1.498 25 residues pruned to eliminate duplicates Z: 19 13.175 2.093 0.171 0.485 0.889 0.500 CB 1.449 20 residues pruned to eliminate duplicates Z: 11 10.004 1.892 0.379 0.617 1.000 0.700 CB 1.086 11 residues pruned to eliminate duplicates Z: 16 8.278 2.132 0.128 0.397 0.733 0.400 CB 1.352 16 residues pruned to eliminate duplicates Z: 20 11.863 2.082 0.180 0.433 0.842 0.316 CB 1.411 20 residues pruned to eliminate duplicates Z: 21 10.556 2.004 0.239 0.399 0.750 0.450 CB 1.410 21 residues pruned to eliminate duplicates Z: 12 6.639 2.020 0.138 0.307 0.818 0.455 CB 1.319 12 residues pruned to eliminate duplicates Z: 7 7.862 1.893 0.710 0.510 0.833 0.667 CB 1.178 7 residues pruned to eliminate duplicates Z: 24 12.798 1.888 0.282 0.505 0.870 0.478 CB 1.261 24 residues pruned to eliminate duplicates Z: 22 12.024 1.996 0.256 0.442 0.810 0.333 CB 1.372 22 residues pruned to eliminate duplicates Z: 21 12.008 1.927 0.205 0.493 0.900 0.550 CB 1.294 21 residues pruned to eliminate duplicates Z: 15 7.163 1.768 0.163 0.444 1.000 0.571 CB 0.986 15 residues pruned to eliminate duplicates Z: 32 11.490 1.890 0.060 0.435 0.935 0.548 CB 1.178 32 residues pruned to eliminate duplicates Z: 31 12.927 1.887 0.288 0.405 0.900 0.433 CB 1.193 31 residues pruned to eliminate duplicates Z: 9 6.030 1.868 0.032 0.415 1.000 0.500 CB 1.209 9 residues pruned to eliminate duplicates Z: 7 4.203 1.752 0.228 0.542 0.833 0.500 CB 0.919 7 residues pruned to eliminate duplicates Z: 6 5.416 1.890 0.013 0.604 1.000 0.400 CB 1.146 6 residues pruned to eliminate duplicates Z: 9 3.901 1.663 0.054 0.397 0.875 0.625 CB 1.003 9 residues pruned to eliminate duplicates Z: 8 5.484 1.817 0.043 0.416 1.000 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 8 5.271 1.765 0.147 0.575 1.000 0.571 CB 0.916 8 residues pruned to eliminate duplicates Z: 13 8.205 1.820 0.299 0.413 0.833 0.417 CB 1.317 14 residues pruned to eliminate duplicates 6 1.409 1.473 0.555 0.214 0.600 0.600 CA 0.642 ? Z: 6 4.143 1.490 0.285 0.382 1.000 0.400 N 1.096 3 residues pruned to eliminate duplicates Z: 6 4.016 1.193 0.861 0.438 1.000 0.400 CB 0.863 15 residues pruned to eliminate duplicates Z: 7 7.363 1.656 0.625 0.458 1.000 0.333 CB 1.166 11 residues pruned to eliminate duplicates Z: 17 18.225 1.865 0.541 0.814 0.938 0.688 CA 1.287 17 residues pruned to eliminate duplicates Z: 18 7.879 1.706 0.698 0.516 0.765 0.588 CB 0.849 18 residues pruned to eliminate duplicates Z: 14 7.691 1.757 0.718 0.439 0.769 0.385 CB 0.979 14 residues pruned to eliminate duplicates Z: 19 9.981 1.743 0.702 0.520 0.778 0.444 CB 1.000 19 residues pruned to eliminate duplicates Z: 18 11.097 1.793 0.664 0.505 0.765 0.529 CB 1.173 18 residues pruned to eliminate duplicates Z: 20 19.973 1.874 0.671 0.708 0.895 0.632 CB 1.354 20 residues pruned to eliminate duplicates Z: 18 19.473 1.832 0.825 0.719 0.941 0.471 CB 1.232 18 residues pruned to eliminate duplicates Z: 20 16.378 1.838 0.936 0.678 0.737 0.368 CB 1.216 20 residues pruned to eliminate duplicates Z: 10 17.059 1.889 1.031 0.632 1.000 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 9 16.640 1.992 1.005 0.716 0.875 0.750 CB 1.384 9 residues pruned to eliminate duplicates Z: 11 15.588 2.008 0.817 0.652 0.800 0.500 CB 1.466 11 residues pruned to eliminate duplicates Z: 10 15.638 1.990 0.867 0.725 0.778 0.778 CB 1.472 10 residues pruned to eliminate duplicates Z: 13 12.506 1.918 0.633 0.738 0.833 0.583 CB 1.117 13 residues pruned to eliminate duplicates Z: 10 19.010 1.974 0.838 0.723 1.000 0.778 CB 1.429 10 residues pruned to eliminate duplicates Z: 12 14.013 1.808 0.441 0.790 0.909 0.455 N 1.383 12 residues pruned to eliminate duplicates Z: 11 12.387 1.861 0.388 0.828 0.900 0.400 CA 1.269 11 residues pruned to eliminate duplicates Z: 9 9.391 1.981 0.272 0.591 0.875 0.500 CA 1.381 9 residues pruned to eliminate duplicates Z: 9 17.098 1.965 0.511 0.862 1.000 0.625 CA 1.495 10 residues pruned to eliminate duplicates Z: 9 15.197 1.918 0.417 0.880 1.000 0.625 CA 1.432 9 residues pruned to eliminate duplicates Z: 11 13.776 1.984 0.412 0.730 0.900 0.600 CA 1.405 11 residues pruned to eliminate duplicates Z: 12 13.517 1.900 0.370 0.817 0.909 0.455 CA 1.307 12 residues pruned to eliminate duplicates Z: 18 12.730 1.690 0.693 0.613 0.882 0.471 CA 1.099 19 residues pruned to eliminate duplicates 7 1.801 1.298 0.180 0.322 0.667 0.167 O 0.876 ? 6 1.566 1.522 0.556 0.189 0.600 0.200 N 0.716 ? Z: 6 3.108 1.585 0.465 0.400 0.600 0.200 N 1.109 Z: 6 4.997 1.646 0.397 0.431 0.800 0.600 CB 1.304 6 residues pruned to eliminate duplicates Z: 7 5.113 2.023 0.285 0.498 0.833 0.333 CB 0.965 12 residues pruned to eliminate duplicates Z: 9 7.007 1.953 0.065 0.663 0.875 0.750 CB 1.171 9 residues pruned to eliminate duplicates Z: 9 10.498 2.000 0.147 0.519 1.000 0.750 CB 1.588 9 residues pruned to eliminate duplicates Z: 10 10.398 2.009 0.288 0.566 0.889 0.667 CB 1.413 10 residues pruned to eliminate duplicates Z: 12 9.100 1.869 0.366 0.527 0.909 0.727 CB 1.151 12 residues pruned to eliminate duplicates Z: 13 16.833 2.000 0.656 0.790 0.917 0.750 CB 1.241 13 residues pruned to eliminate duplicates Z: 12 20.638 2.065 0.743 0.831 1.000 0.818 CB 1.299 12 residues pruned to eliminate duplicates Z: 11 11.223 1.849 0.530 0.669 1.000 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 19 26.142 1.977 0.766 0.934 1.000 0.722 CB 1.230 19 residues pruned to eliminate duplicates Z: 18 28.382 2.026 0.889 0.916 0.941 0.765 CB 1.349 18 residues pruned to eliminate duplicates Z: 37 19.528 1.909 0.623 0.567 0.806 0.500 CB 1.223 31 residues pruned to eliminate duplicates Z: 18 29.530 2.025 0.820 0.941 1.000 0.824 CB 1.349 18 residues pruned to eliminate duplicates Z: 17 24.466 2.003 1.030 0.889 0.875 0.500 CB 1.237 17 residues pruned to eliminate duplicates Z: 18 25.689 2.073 0.641 0.917 1.000 0.706 CB 1.293 18 residues pruned to eliminate duplicates Z: 16 26.410 2.060 0.889 0.849 0.933 0.467 CB 1.392 16 residues pruned to eliminate duplicates Z: 15 19.162 1.990 0.762 0.650 0.929 0.714 CB 1.368 15 residues pruned to eliminate duplicates Z: 17 17.308 1.813 0.737 0.573 0.938 0.375 CB 1.366 17 residues pruned to eliminate duplicates Z: 18 12.764 1.778 0.584 0.513 0.882 0.353 CB 1.230 18 residues pruned to eliminate duplicates Z: 18 26.068 1.962 0.913 0.846 0.941 0.647 CB 1.329 18 residues pruned to eliminate duplicates Z: 9 19.118 1.973 0.894 0.780 1.000 0.625 CB 1.413 9 residues pruned to eliminate duplicates Z: 10 10.680 2.238 0.345 0.552 0.889 0.556 CB 1.265 10 residues pruned to eliminate duplicates Z: 14 7.058 1.954 0.334 0.419 0.769 0.308 CB 1.062 14 residues pruned to eliminate duplicates Z: 26 9.678 1.885 0.252 0.370 0.800 0.280 CB 1.178 36 residues pruned to eliminate duplicates Z: 11 11.276 2.021 0.590 0.668 0.800 0.400 CB 1.188 Z: 10 18.099 1.904 0.650 0.794 1.000 0.556 CB 1.484 11 residues pruned to eliminate duplicates Z: 11 16.370 1.927 0.451 0.803 0.900 0.600 CA 1.579 10 residues pruned to eliminate duplicates Z: 11 16.582 1.950 0.444 0.784 1.000 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 7 2.654 1.685 0.603 0.229 0.500 0.500 CB 1.100 Z: 6 4.680 1.860 1.047 0.129 0.600 0.600 CA 1.456 7 residues pruned to eliminate duplicates Z: 9 2.782 1.448 -0.020 0.629 1.000 0.750 CB 0.614 13 residues pruned to eliminate duplicates Z: 9 8.163 1.861 0.053 0.724 1.000 0.625 CB 1.203 9 residues pruned to eliminate duplicates Z: 9 5.282 1.842 -0.052 0.503 0.750 0.500 CB 1.421 9 residues pruned to eliminate duplicates 7 1.868 1.761 -0.207 0.249 0.667 0.667 CB 1.093 ? Z: 16 7.805 1.863 0.031 0.619 0.867 0.600 CB 1.081 16 residues pruned to eliminate duplicates Z: 14 7.077 1.875 -0.059 0.652 0.846 0.615 CB 1.141 14 residues pruned to eliminate duplicates Z: 12 6.804 1.848 0.166 0.540 0.909 0.364 CB 1.007 12 residues pruned to eliminate duplicates Z: 7 4.909 1.876 0.039 0.583 0.833 0.333 CB 1.140 7 residues pruned to eliminate duplicates Z: 7 9.789 2.045 0.595 0.606 0.833 0.500 CB 1.329 7 residues pruned to eliminate duplicates Z: 11 7.992 1.774 0.450 0.459 0.700 0.500 CB 1.464 11 residues pruned to eliminate duplicates Z: 16 11.978 1.854 0.516 0.416 0.867 0.467 CB 1.386 12 residues pruned to eliminate duplicates Z: 6 3.044 1.318 0.459 0.298 0.800 0.600 N 1.109 6 residues pruned to eliminate duplicates Z: 16 9.101 1.746 0.584 0.395 0.800 0.533 CB 1.186 16 residues pruned to eliminate duplicates Z: 16 8.965 1.832 0.582 0.325 0.867 0.400 CB 1.118 16 residues pruned to eliminate duplicates Z: 14 10.628 1.860 0.625 0.306 0.846 0.308 CB 1.430 21 residues pruned to eliminate duplicates Z: 17 10.468 1.850 0.423 0.351 0.875 0.500 CB 1.334 17 residues pruned to eliminate duplicates Z: 16 13.213 1.862 0.482 0.362 1.000 0.467 CA 1.433 16 residues pruned to eliminate duplicates Z: 6 10.949 1.879 1.136 0.484 1.000 0.800 CA 1.240 6 1.414 1.519 0.739 0.430 0.800 0.200 CA 0.322 ? Z: 11 10.710 1.748 0.346 0.715 1.000 0.500 CA 1.185 9 residues pruned to eliminate duplicates Z: 10 8.302 1.660 0.237 0.687 1.000 0.667 CA 1.135 10 residues pruned to eliminate duplicates Z: 26 13.166 1.844 0.420 0.482 0.880 0.640 CA 1.163 38 residues pruned to eliminate duplicates Z: 18 18.203 2.017 0.541 0.838 0.941 0.706 CA 1.128 18 residues pruned to eliminate duplicates Z: 34 16.107 1.959 0.287 0.581 0.848 0.545 CB 1.212 34 residues pruned to eliminate duplicates Z: 18 16.154 2.114 0.121 0.793 0.941 0.706 CB 1.358 18 residues pruned to eliminate duplicates Z: 20 17.744 2.012 0.240 0.866 0.947 0.737 CB 1.260 20 residues pruned to eliminate duplicates Z: 21 14.245 1.970 0.582 0.708 0.800 0.650 CB 1.058 21 residues pruned to eliminate duplicates Z: 22 20.010 1.942 0.683 0.788 0.905 0.714 CB 1.146 22 residues pruned to eliminate duplicates Z: 22 23.073 1.940 0.781 0.808 1.000 0.714 CB 1.114 22 residues pruned to eliminate duplicates Z: 36 17.989 1.857 0.641 0.561 0.800 0.486 CB 1.175 36 residues pruned to eliminate duplicates Z: 25 21.969 1.887 0.917 0.638 0.875 0.583 CB 1.245 25 residues pruned to eliminate duplicates Z: 20 22.024 2.020 0.765 0.802 0.895 0.632 CB 1.216 20 residues pruned to eliminate duplicates Z: 21 20.187 2.048 0.689 0.716 0.850 0.550 CB 1.262 21 residues pruned to eliminate duplicates Z: 26 20.632 1.869 0.776 0.651 0.920 0.560 CB 1.174 26 residues pruned to eliminate duplicates Z: 15 20.621 1.946 0.909 0.892 0.929 0.786 CA 1.148 14 residues pruned to eliminate duplicates Z: 17 25.202 2.067 0.960 0.878 0.938 0.688 CB 1.204 17 residues pruned to eliminate duplicates Z: 12 21.281 2.131 0.703 0.868 1.000 0.636 CA 1.292 12 residues pruned to eliminate duplicates 298 residues left after pruning, divided into chains as follows: A: 15 B: 10 C: 6 D: 6 E: 20 F: 7 G: 11 H: 8 I: 11 J: 18 K: 41 L: 7 M: 20 N: 10 O: 38 P: 11 Q: 6 R: 14 S: 39 CC for partial structure against native data = 25.06 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.443, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.570, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3162 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 593 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 30.043 2.082 0.915 0.926 1.000 0.706 CB 1.281 B: 10 16.309 2.142 0.309 0.776 1.000 0.778 CB 1.519 C: 13 7.774 1.831 0.044 0.519 0.833 0.583 CB 1.383 D: 6 5.281 1.951 0.100 0.849 1.000 0.800 CB 0.815 E: 18 29.030 2.038 0.942 0.883 1.000 0.706 CB 1.286 16 residues pruned to eliminate duplicates F: 17 34.957 2.059 0.843 0.921 1.000 0.812 CA 1.621 G: 9 12.634 1.828 0.626 0.722 1.000 0.500 CA 1.230 H: 14 16.538 1.941 0.377 0.845 1.000 0.769 CA 1.276 14 residues pruned to eliminate duplicates I: 17 24.393 2.045 0.729 0.893 1.000 0.750 CB 1.239 17 residues pruned to eliminate duplicates J: 19 17.913 1.992 0.446 0.804 0.889 0.667 CA 1.265 17 residues pruned to eliminate duplicates K: 9 9.641 1.852 0.323 0.632 0.875 0.875 CB 1.404 L: 11 14.386 1.998 0.433 0.810 0.900 0.700 CB 1.348 M: 11 14.847 1.800 0.454 0.838 1.000 0.800 N 1.341 N: 12 20.278 1.838 0.661 0.887 1.000 0.818 CA 1.444 O: 6 4.710 1.876 0.015 0.650 1.000 0.800 CB 0.962 P: 15 23.558 1.826 0.753 0.827 1.000 0.643 CA 1.482 12 residues pruned to eliminate duplicates Q: 19 30.456 2.000 0.853 0.896 0.889 0.611 N 1.561 17 residues pruned to eliminate duplicates R: 8 18.384 2.094 0.753 0.878 1.000 0.571 CB 1.374 9 residues pruned to eliminate duplicates S: 11 23.980 2.125 0.936 0.888 0.900 0.600 N 1.476 13 residues pruned to eliminate duplicates T: 16 6.485 1.619 0.306 0.334 0.800 0.400 CB 1.187 U: 6 3.110 1.702 -0.151 0.630 0.800 0.600 CA 1.065 4 residues pruned to eliminate duplicates V: 9 7.359 1.885 0.318 0.585 0.875 0.625 CB 1.104 W: 9 9.648 1.995 -0.088 0.901 1.000 0.875 CB 1.337 X: 10 20.318 2.165 0.539 0.880 1.000 0.778 CA 1.472 10 residues pruned to eliminate duplicates Y: 19 27.951 2.038 0.624 0.910 1.000 0.833 CB 1.412 Z: 15 24.516 2.095 0.917 0.785 0.929 0.500 CB 1.367 17 residues pruned to eliminate duplicates Z: 9 8.558 1.842 -0.130 0.832 1.000 0.750 CA 1.417 Z: 12 6.593 1.652 0.750 0.261 0.727 0.455 CB 1.242 Z: 12 16.421 1.969 0.291 0.831 1.000 1.000 CA 1.463 11 residues pruned to eliminate duplicates Z: 18 15.160 1.975 0.216 0.882 0.941 0.824 CB 1.178 18 residues pruned to eliminate duplicates Z: 7 5.737 1.852 0.358 0.725 0.833 0.667 CB 0.912 Z: 11 16.596 2.031 0.346 0.843 1.000 0.900 CA 1.430 11 residues pruned to eliminate duplicates Z: 14 10.781 1.908 0.381 0.815 0.769 0.692 CA 1.122 14 residues pruned to eliminate duplicates Z: 21 9.958 1.751 0.346 0.536 0.900 0.550 CB 1.013 13 residues pruned to eliminate duplicates Z: 13 22.461 2.116 0.795 0.888 1.000 1.000 CB 1.230 13 residues pruned to eliminate duplicates Z: 14 5.842 1.826 0.030 0.287 0.846 0.538 CB 1.293 11 residues pruned to eliminate duplicates Z: 18 10.033 2.057 0.079 0.405 0.824 0.471 CB 1.471 16 residues pruned to eliminate duplicates Z: 8 7.122 1.629 0.174 0.779 1.000 0.714 O 1.100 8 residues pruned to eliminate duplicates Z: 13 14.503 1.865 0.317 0.807 0.917 0.833 CA 1.423 13 residues pruned to eliminate duplicates Z: 13 18.180 1.872 0.795 0.792 1.000 0.833 CA 1.209 13 residues pruned to eliminate duplicates Z: 9 12.307 1.989 0.467 0.647 1.000 0.750 CB 1.300 8 residues pruned to eliminate duplicates Z: 21 23.286 1.944 0.604 0.820 1.000 0.750 CB 1.265 21 residues pruned to eliminate duplicates Z: 10 11.506 2.059 0.308 0.805 0.889 0.667 CB 1.228 10 residues pruned to eliminate duplicates Z: 19 24.069 2.009 0.474 0.925 1.000 0.944 CA 1.345 19 residues pruned to eliminate duplicates Z: 17 25.734 2.140 0.398 0.950 1.000 1.000 CA 1.484 16 residues pruned to eliminate duplicates Z: 12 18.696 1.970 0.556 0.788 1.000 0.727 CA 1.427 12 residues pruned to eliminate duplicates Z: 18 23.305 2.064 0.379 0.935 1.000 1.000 CB 1.383 18 residues pruned to eliminate duplicates Z: 19 27.583 2.025 0.592 0.921 1.000 0.778 CB 1.420 18 residues pruned to eliminate duplicates Z: 21 26.371 1.984 0.847 0.843 0.950 0.600 CB 1.261 21 residues pruned to eliminate duplicates Z: 7 5.498 1.866 0.293 0.352 0.833 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 11 14.073 1.877 0.315 0.896 1.000 0.800 CB 1.291 9 residues pruned to eliminate duplicates Z: 17 21.406 1.954 0.538 0.835 0.938 0.750 CA 1.422 9 residues pruned to eliminate duplicates Z: 10 13.487 1.922 0.100 0.885 1.000 0.889 CB 1.536 10 residues pruned to eliminate duplicates Z: 11 16.516 1.909 0.612 0.881 1.000 0.800 CA 1.229 12 residues pruned to eliminate duplicates Z: 18 24.985 2.052 0.520 0.915 1.000 0.824 CB 1.373 18 residues pruned to eliminate duplicates Z: 19 23.263 2.057 0.538 0.879 1.000 0.833 CB 1.256 19 residues pruned to eliminate duplicates Z: 14 10.714 1.726 0.519 0.733 0.923 0.769 CB 0.996 6 residues pruned to eliminate duplicates Z: 25 14.764 1.762 0.696 0.395 0.875 0.667 CA 1.288 22 residues pruned to eliminate duplicates Z: 19 29.276 2.054 0.724 0.923 1.000 0.833 CB 1.370 19 residues pruned to eliminate duplicates Z: 20 22.232 2.014 0.554 0.921 1.000 0.947 CB 1.147 20 residues pruned to eliminate duplicates Z: 10 18.712 2.006 0.592 0.919 1.000 0.889 CB 1.377 11 residues pruned to eliminate duplicates Z: 12 15.540 1.792 0.644 0.795 0.909 0.727 CA 1.351 12 residues pruned to eliminate duplicates Z: 9 8.469 1.930 -0.187 0.900 1.000 0.875 CB 1.364 9 residues pruned to eliminate duplicates Z: 7 10.606 1.987 0.532 0.677 1.000 0.667 CB 1.209 9 residues pruned to eliminate duplicates Z: 6 6.654 1.704 0.502 0.478 1.000 1.000 O 1.189 Z: 19 18.523 2.020 0.246 0.855 1.000 0.778 CA 1.280 19 residues pruned to eliminate duplicates Z: 20 8.454 1.917 0.405 0.316 0.789 0.368 CB 1.118 20 residues pruned to eliminate duplicates Z: 17 36.172 2.063 1.186 0.877 0.938 0.500 CB 1.553 17 residues pruned to eliminate duplicates Z: 19 27.616 2.048 0.703 0.929 0.944 0.611 CB 1.382 19 residues pruned to eliminate duplicates Z: 11 4.866 1.307 0.713 0.231 0.900 0.400 CB 1.044 7 residues pruned to eliminate duplicates Z: 10 12.825 1.979 0.509 0.780 0.778 0.556 CA 1.438 10 residues pruned to eliminate duplicates Z: 14 20.046 1.908 0.613 0.831 0.923 0.692 N 1.470 14 residues pruned to eliminate duplicates Z: 13 15.166 1.906 0.291 0.904 1.000 0.917 CA 1.268 13 residues pruned to eliminate duplicates Z: 17 37.131 2.052 1.090 0.939 0.938 0.750 N 1.605 18 residues pruned to eliminate duplicates Z: 6 9.082 2.002 0.165 0.751 1.000 1.000 CB 1.392 Z: 7 4.609 1.707 0.456 0.474 0.667 0.333 CB 1.166 6 residues pruned to eliminate duplicates Z: 19 18.850 2.009 0.371 0.932 0.944 0.833 CB 1.192 19 residues pruned to eliminate duplicates Z: 14 7.001 1.704 0.757 0.389 0.846 0.462 CB 0.863 14 residues pruned to eliminate duplicates Z: 9 13.536 1.880 0.429 0.843 1.000 0.625 CA 1.327 15 residues pruned to eliminate duplicates Z: 12 19.700 2.172 0.705 0.780 0.909 0.636 CB 1.379 12 residues pruned to eliminate duplicates Z: 6 3.125 1.922 -0.210 0.817 0.800 0.600 CB 0.873 Z: 12 19.955 2.044 0.450 0.865 1.000 0.818 CB 1.487 12 residues pruned to eliminate duplicates Z: 11 8.680 1.588 0.584 0.504 1.000 0.500 CA 1.087 Z: 9 9.308 1.823 0.030 0.869 1.000 1.000 CB 1.281 9 residues pruned to eliminate duplicates Z: 6 2.727 1.557 0.494 0.318 0.800 0.600 N 0.801 Z: 7 5.142 1.562 0.811 0.301 0.833 0.333 C 1.112 Z: 6 11.335 1.731 0.509 0.790 1.000 0.600 O 1.505 6 residues pruned to eliminate duplicates Z: 9 4.453 1.983 -0.123 0.470 0.625 0.375 CB 1.494 Z: 7 3.255 1.545 0.070 0.439 0.667 0.667 CA 1.284 6 residues pruned to eliminate duplicates Z: 18 25.130 1.979 0.713 0.817 1.000 0.588 CB 1.365 18 residues pruned to eliminate duplicates Z: 16 9.966 1.916 0.113 0.455 0.933 0.600 CB 1.353 16 residues pruned to eliminate duplicates Z: 13 13.198 2.009 0.097 0.825 0.833 0.667 CA 1.565 13 residues pruned to eliminate duplicates Z: 16 20.164 1.866 0.841 0.889 0.867 0.667 CB 1.259 16 residues pruned to eliminate duplicates Z: 6 7.221 2.145 -0.147 0.833 1.000 0.600 CB 1.323 6 residues pruned to eliminate duplicates Z: 7 5.812 1.735 0.407 0.465 1.000 0.833 CB 1.007 Z: 18 28.197 2.061 0.695 0.874 1.000 0.824 CB 1.424 18 residues pruned to eliminate duplicates Z: 10 18.935 2.028 0.508 0.914 1.000 1.000 CA 1.459 10 residues pruned to eliminate duplicates Z: 7 6.586 1.943 0.097 0.893 1.000 0.833 CB 0.905 7 residues pruned to eliminate duplicates Z: 12 6.798 1.809 0.105 0.499 0.909 0.636 CB 1.129 12 residues pruned to eliminate duplicates Z: 15 11.937 1.823 0.638 0.451 0.857 0.500 CA 1.311 16 residues pruned to eliminate duplicates Z: 19 17.289 2.053 0.267 0.909 0.944 0.833 CB 1.177 19 residues pruned to eliminate duplicates Z: 8 2.592 1.757 -0.017 0.240 0.714 0.286 CB 1.074 Z: 6 5.657 1.356 0.740 0.764 1.000 0.800 CA 0.848 6 residues pruned to eliminate duplicates Z: 18 34.874 2.012 1.027 0.907 0.941 0.588 CB 1.567 18 residues pruned to eliminate duplicates Z: 10 11.623 2.012 0.146 0.859 0.889 0.889 CA 1.391 10 residues pruned to eliminate duplicates Z: 10 13.385 1.920 0.455 0.768 0.889 0.556 CB 1.417 8 residues pruned to eliminate duplicates Z: 17 27.599 2.019 0.548 0.926 1.000 1.000 CB 1.548 17 residues pruned to eliminate duplicates Z: 9 7.982 1.982 0.432 0.608 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 13.249 2.141 0.079 0.853 1.000 1.000 CA 1.413 10 residues pruned to eliminate duplicates Z: 8 7.604 1.604 0.681 0.817 0.857 0.714 CB 0.944 Z: 13 5.298 1.921 0.223 0.290 0.833 0.417 CB 0.989 Z: 8 6.109 1.737 0.128 0.622 0.857 0.429 O 1.224 8 residues pruned to eliminate duplicates Z: 6 3.213 1.572 0.323 0.299 0.800 0.400 CB 1.081 6 residues pruned to eliminate duplicates Z: 7 4.010 1.697 0.172 0.553 0.667 0.500 CB 1.172 7 residues pruned to eliminate duplicates Z: 10 14.670 1.948 0.666 0.910 1.000 1.000 CA 1.069 10 residues pruned to eliminate duplicates Z: 11 5.072 1.797 0.252 0.449 0.900 0.800 CB 0.835 Z: 16 10.318 1.987 0.041 0.562 0.800 0.600 CB 1.515 16 residues pruned to eliminate duplicates Z: 14 24.987 2.085 0.943 0.880 1.000 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 17 18.369 1.792 0.754 0.841 0.875 0.688 CB 1.245 17 residues pruned to eliminate duplicates 6 0.086 1.693 0.726 0.780 1.000 0.600 CB 0.010 ? 7 1.464 1.703 0.067 0.885 1.000 1.000 CB 0.238 ? Z: 19 30.479 1.991 0.915 0.853 0.944 0.667 N 1.475 19 residues pruned to eliminate duplicates Z: 8 7.773 1.948 0.545 0.750 0.857 0.571 CB 0.912 8 residues pruned to eliminate duplicates Z: 10 8.262 1.547 0.851 0.887 0.889 0.889 CB 0.780 Z: 11 20.038 2.065 0.714 0.796 0.900 0.600 CA 1.535 12 residues pruned to eliminate duplicates Z: 8 4.100 1.629 0.247 0.295 0.857 0.571 CB 1.118 Z: 9 3.260 1.611 0.010 0.209 0.750 0.250 CB 1.332 7 1.887 1.793 -0.147 0.671 0.667 0.667 CB 0.645 ? Z: 7 2.554 1.654 0.617 0.855 1.000 1.000 CB 0.288 Z: 9 3.145 1.603 0.361 0.092 0.625 0.250 O 1.377 9 residues pruned to eliminate duplicates Z: 13 4.410 1.669 0.061 0.331 0.917 0.333 CB 0.944 13 residues pruned to eliminate duplicates Z: 19 17.412 2.024 0.399 0.883 0.944 0.722 CB 1.110 19 residues pruned to eliminate duplicates Z: 8 8.259 1.872 0.226 0.693 1.000 0.714 CB 1.140 8 residues pruned to eliminate duplicates Z: 19 17.159 2.062 0.124 0.930 1.000 0.944 CB 1.221 19 residues pruned to eliminate duplicates Z: 25 6.151 1.592 0.247 0.260 0.792 0.375 CB 1.050 16 residues pruned to eliminate duplicates Z: 7 2.363 1.498 0.024 0.361 0.667 0.667 CB 1.095 Z: 6 6.497 1.744 0.238 0.852 1.000 0.800 CB 0.995 6 residues pruned to eliminate duplicates Z: 11 13.525 1.837 0.509 0.872 1.000 0.900 CA 1.125 11 residues pruned to eliminate duplicates Z: 14 13.607 1.787 0.907 0.791 0.692 0.462 CB 1.239 14 residues pruned to eliminate duplicates Z: 17 11.663 1.629 0.718 0.781 0.938 0.562 CA 0.868 17 residues pruned to eliminate duplicates Z: 8 6.277 1.642 0.540 0.568 0.857 0.429 CB 1.025 Z: 10 8.315 1.576 0.435 0.820 1.000 1.000 CB 0.928 10 residues pruned to eliminate duplicates Z: 8 4.051 1.464 0.644 0.227 0.714 0.429 O 1.225 Z: 6 3.648 1.500 0.441 0.458 0.800 0.800 C 0.985 Z: 7 5.103 1.958 0.517 0.755 0.500 0.167 CB 1.118 7 residues pruned to eliminate duplicates Z: 15 19.796 1.871 0.645 0.821 0.929 0.643 CB 1.401 15 residues pruned to eliminate duplicates Z: 15 12.480 1.793 0.784 0.580 0.714 0.643 CA 1.351 15 residues pruned to eliminate duplicates Z: 6 5.058 1.752 0.388 0.465 0.800 0.600 CB 1.205 Z: 14 28.581 2.004 1.090 0.833 0.923 0.846 CA 1.538 14 residues pruned to eliminate duplicates Z: 19 4.720 1.543 0.421 0.227 0.556 0.222 C 1.256 10 residues pruned to eliminate duplicates Z: 7 4.378 1.527 0.698 0.476 0.667 0.667 CB 1.059 Z: 9 10.903 1.663 0.558 0.893 1.000 0.750 CB 1.067 10 residues pruned to eliminate duplicates Z: 8 4.961 1.814 0.336 0.462 0.571 0.286 N 1.407 Z: 7 3.513 1.560 0.154 0.368 0.667 0.667 CB 1.377 Z: 6 3.432 1.338 0.099 0.592 1.000 0.600 CB 0.956 Z: 6 9.315 1.724 0.488 0.653 1.000 0.800 CA 1.409 Z: 22 12.352 1.968 0.091 0.452 0.952 0.667 CB 1.384 22 residues pruned to eliminate duplicates Z: 11 12.943 1.777 0.960 0.880 1.000 0.600 CB 0.852 11 residues pruned to eliminate duplicates Z: 6 5.615 1.579 0.508 0.461 1.000 0.600 CA 1.097 Z: 8 5.254 1.828 0.566 0.465 0.714 0.714 CB 1.007 12 residues pruned to eliminate duplicates Z: 10 11.200 1.837 0.287 0.829 1.000 0.889 CA 1.189 10 residues pruned to eliminate duplicates Z: 7 6.659 1.559 0.247 0.762 1.000 0.667 O 1.108 Z: 17 18.784 1.927 0.515 0.846 0.875 0.625 CA 1.366 17 residues pruned to eliminate duplicates Z: 9 8.707 1.503 0.539 0.704 0.875 0.500 CA 1.263 9 residues pruned to eliminate duplicates Z: 6 5.795 1.894 0.275 0.555 1.000 0.800 CB 1.017 Z: 8 3.316 1.559 0.273 0.291 0.857 0.571 CB 0.932 Z: 6 6.783 1.988 0.401 0.494 1.000 0.800 CB 1.095 6 residues pruned to eliminate duplicates Z: 10 4.643 1.676 0.140 0.397 0.778 0.556 N 1.161 10 residues pruned to eliminate duplicates Z: 16 7.640 1.730 0.503 0.283 0.800 0.533 N 1.210 16 residues pruned to eliminate duplicates 7 1.947 1.480 0.014 0.268 0.667 0.500 O 1.035 ? Z: 12 9.204 1.764 0.339 0.808 0.909 0.545 CB 0.988 Z: 18 8.273 1.714 0.512 0.344 0.765 0.588 CB 1.200 17 residues pruned to eliminate duplicates Z: 6 5.594 1.677 0.516 0.534 0.800 0.400 CB 1.191 Z: 10 15.310 2.013 0.274 0.911 1.000 0.889 CB 1.410 10 residues pruned to eliminate duplicates Z: 11 11.116 1.636 0.500 0.549 1.000 0.800 CA 1.366 10 residues pruned to eliminate duplicates Z: 19 11.729 2.021 0.066 0.527 0.944 0.667 CB 1.323 19 residues pruned to eliminate duplicates Z: 6 3.286 1.515 0.094 0.479 0.800 0.600 CB 1.132 Z: 8 8.633 1.465 1.039 0.321 1.000 0.286 CA 1.331 8 residues pruned to eliminate duplicates Z: 6 3.126 1.411 0.335 0.452 0.800 0.400 CA 0.974 Z: 15 8.929 1.713 0.220 0.464 0.857 0.714 CB 1.382 11 residues pruned to eliminate duplicates Z: 13 7.283 1.804 0.285 0.265 0.917 0.333 CB 1.292 13 residues pruned to eliminate duplicates Z: 21 18.831 1.945 0.402 0.837 0.950 0.850 CB 1.216 21 residues pruned to eliminate duplicates Z: 22 5.703 1.448 0.718 0.244 0.667 0.381 CB 1.009 19 residues pruned to eliminate duplicates Z: 6 2.733 1.250 0.419 0.599 0.800 0.600 CB 0.784 Z: 7 3.908 1.420 0.227 0.794 1.000 0.500 CB 0.708 7 residues pruned to eliminate duplicates Z: 10 4.432 1.648 0.298 0.352 0.889 0.556 CB 0.912 Z: 17 8.477 1.621 0.405 0.428 0.875 0.562 CB 1.147 17 residues pruned to eliminate duplicates Z: 6 3.484 1.538 0.289 0.326 0.800 0.400 CB 1.189 Z: 7 9.127 1.915 0.370 0.870 1.000 0.333 CA 1.037 15 residues pruned to eliminate duplicates Z: 16 6.596 1.667 0.523 0.228 0.867 0.467 CA 1.063 16 residues pruned to eliminate duplicates Z: 18 34.081 2.102 1.006 0.927 0.941 0.706 CB 1.460 18 residues pruned to eliminate duplicates Z: 6 5.358 1.505 0.269 0.803 1.000 1.000 CB 0.963 Z: 14 14.973 1.906 0.516 0.799 0.846 0.385 CA 1.307 14 residues pruned to eliminate duplicates Z: 19 33.365 1.996 0.959 0.889 0.944 0.556 CB 1.533 19 residues pruned to eliminate duplicates Z: 11 12.840 1.872 0.521 0.800 1.000 1.000 CB 1.097 11 residues pruned to eliminate duplicates Z: 7 6.183 1.955 0.404 0.654 1.000 0.833 CB 0.797 7 residues pruned to eliminate duplicates Z: 7 4.878 1.618 0.566 0.676 0.667 0.500 CB 1.003 7 residues pruned to eliminate duplicates Z: 6 3.278 1.758 0.352 0.599 0.800 0.800 CB 0.702 Z: 18 15.562 1.923 0.398 0.903 1.000 0.824 CB 1.001 18 residues pruned to eliminate duplicates Z: 7 3.736 1.314 0.473 0.254 1.000 0.500 N 1.045 Z: 12 5.850 1.700 0.204 0.466 0.909 0.818 CB 0.981 19 residues pruned to eliminate duplicates Z: 6 6.004 1.621 1.088 0.584 0.800 0.800 CB 0.914 4 residues pruned to eliminate duplicates Z: 17 16.608 1.826 0.293 0.856 1.000 0.875 CB 1.297 17 residues pruned to eliminate duplicates Z: 8 4.765 1.408 0.513 0.547 0.857 0.714 N 0.943 Z: 6 3.940 1.551 0.335 0.446 0.800 0.600 CB 1.124 Z: 14 10.119 1.763 0.593 0.529 0.692 0.538 CA 1.403 14 residues pruned to eliminate duplicates 6 1.572 1.553 -0.298 0.464 0.800 0.600 O 0.836 ? Z: 7 3.510 1.436 0.060 0.463 0.833 0.833 CA 1.174 Z: 8 6.329 1.699 0.369 0.661 0.857 0.571 N 1.033 Z: 15 13.518 1.846 0.542 0.652 0.857 0.643 CA 1.286 15 residues pruned to eliminate duplicates Z: 6 3.699 1.778 0.214 0.804 1.000 0.800 CB 0.588 Z: 13 6.595 1.708 0.252 0.594 0.833 0.667 CB 0.977 13 residues pruned to eliminate duplicates 7 1.230 1.365 0.044 0.345 0.667 0.167 CB 0.626 ? Z: 18 28.580 2.030 0.735 0.914 1.000 0.588 CB 1.392 18 residues pruned to eliminate duplicates Z: 8 2.287 1.651 0.075 0.528 1.000 0.714 CB 0.474 Z: 6 2.210 1.401 0.373 0.300 0.600 0.400 CB 1.071 Z: 11 16.577 1.996 0.736 0.778 0.900 0.800 CA 1.315 11 residues pruned to eliminate duplicates 7 1.940 1.663 -0.215 0.401 0.667 0.500 CB 1.010 ? Z: 14 3.364 1.429 0.565 0.257 0.769 0.538 CB 0.717 14 residues pruned to eliminate duplicates Z: 9 4.081 1.451 0.216 0.271 1.000 0.500 CA 1.060 Z: 8 7.020 1.887 -0.031 0.881 1.000 1.000 CB 1.051 11 residues pruned to eliminate duplicates Z: 15 6.794 1.637 0.687 0.279 0.786 0.714 CB 1.075 15 residues pruned to eliminate duplicates 6 1.753 1.472 0.446 0.100 0.800 0.200 CB 0.767 ? Z: 14 5.865 1.768 0.469 0.246 0.692 0.308 N 1.213 14 residues pruned to eliminate duplicates Z: 13 5.586 1.835 0.122 0.364 0.833 0.417 CB 1.087 6 residues pruned to eliminate duplicates Z: 11 9.894 1.693 0.479 0.478 1.000 0.400 CB 1.278 11 residues pruned to eliminate duplicates Z: 11 5.057 1.641 0.645 0.293 0.700 0.500 CB 1.067 11 residues pruned to eliminate duplicates 6 1.850 1.357 0.180 0.249 0.800 0.400 CB 0.862 ? Using tripeptides from previous cycle as seeds Z: 11 10.421 1.964 0.418 0.653 0.700 0.500 CA 1.466 11 residues pruned to eliminate duplicates Z: 11 13.669 1.994 0.468 0.730 0.900 0.500 CA 1.335 11 residues pruned to eliminate duplicates Z: 15 23.030 1.925 0.639 0.834 1.000 0.643 CA 1.462 15 residues pruned to eliminate duplicates Z: 11 17.390 1.980 0.588 0.785 0.900 0.700 CA 1.513 11 residues pruned to eliminate duplicates Z: 11 17.013 2.059 0.637 0.706 0.900 0.600 CA 1.470 11 residues pruned to eliminate duplicates Z: 13 13.758 1.899 0.469 0.652 0.917 0.583 CA 1.348 13 residues pruned to eliminate duplicates Z: 15 15.760 1.923 0.323 0.780 0.857 0.571 CA 1.509 15 residues pruned to eliminate duplicates Z: 11 12.332 2.061 0.370 0.685 0.800 0.600 CB 1.457 11 residues pruned to eliminate duplicates Z: 16 17.842 1.909 0.411 0.763 0.933 0.533 N 1.451 16 residues pruned to eliminate duplicates Z: 14 19.405 1.949 0.515 0.848 0.923 0.615 CA 1.465 14 residues pruned to eliminate duplicates Z: 14 18.519 1.907 0.614 0.786 0.923 0.538 CA 1.406 14 residues pruned to eliminate duplicates Z: 14 19.918 1.941 0.561 0.793 1.000 0.769 CA 1.410 14 residues pruned to eliminate duplicates Z: 11 8.215 1.584 0.480 0.596 0.900 0.400 N 1.124 7 residues pruned to eliminate duplicates Z: 6 3.074 1.215 0.654 0.511 1.000 0.200 CB 0.676 6 residues pruned to eliminate duplicates Z: 13 9.748 1.636 0.607 0.435 0.917 0.500 CB 1.249 11 residues pruned to eliminate duplicates Z: 6 3.902 1.583 0.356 0.279 0.800 0.800 O 1.303 Z: 7 4.169 1.527 0.464 0.393 0.667 0.500 N 1.279 Z: 8 4.643 1.207 0.776 0.429 0.857 0.571 O 1.029 6 residues pruned to eliminate duplicates Z: 9 6.090 1.887 0.239 0.772 0.875 0.750 CB 0.827 9 residues pruned to eliminate duplicates Z: 12 9.269 1.884 0.570 0.531 0.818 0.545 CB 1.121 9 residues pruned to eliminate duplicates Z: 10 8.718 1.908 0.271 0.894 1.000 0.889 CB 0.860 10 residues pruned to eliminate duplicates Z: 7 9.182 2.139 0.060 0.875 1.000 1.000 CB 1.202 7 residues pruned to eliminate duplicates Z: 11 6.089 1.826 0.212 0.597 0.800 0.700 CB 0.992 11 residues pruned to eliminate duplicates Z: 11 12.845 1.861 0.641 0.734 1.000 0.600 CB 1.078 11 residues pruned to eliminate duplicates Z: 10 12.428 1.902 0.568 0.744 1.000 0.444 CB 1.116 10 residues pruned to eliminate duplicates Z: 12 9.277 1.778 0.768 0.646 0.818 0.455 CB 0.949 12 residues pruned to eliminate duplicates Z: 15 13.087 1.720 0.783 0.600 0.857 0.429 CA 1.210 17 residues pruned to eliminate duplicates Z: 10 17.099 1.880 0.908 0.898 1.000 0.667 CB 1.136 10 residues pruned to eliminate duplicates Z: 15 13.803 1.711 0.798 0.559 0.929 0.429 CA 1.219 15 residues pruned to eliminate duplicates Z: 11 14.190 1.848 0.877 0.912 0.900 0.500 CB 1.018 11 residues pruned to eliminate duplicates Z: 7 5.050 1.713 0.546 0.602 0.833 0.167 CB 0.848 7 residues pruned to eliminate duplicates Z: 7 5.251 1.802 0.450 0.724 0.833 0.333 CB 0.804 7 residues pruned to eliminate duplicates Z: 8 6.476 1.706 0.372 0.653 1.000 0.429 CB 0.907 8 residues pruned to eliminate duplicates Z: 6 5.030 1.775 0.192 0.801 1.000 0.600 CB 0.817 6 residues pruned to eliminate duplicates Z: 10 6.857 1.493 0.436 0.613 1.000 0.556 CB 0.957 8 residues pruned to eliminate duplicates Z: 11 12.704 2.026 0.365 0.782 0.900 0.800 CA 1.259 11 residues pruned to eliminate duplicates Z: 13 17.163 2.017 0.582 0.653 0.917 0.750 CA 1.468 13 residues pruned to eliminate duplicates Z: 12 13.397 1.999 0.533 0.706 0.818 0.636 CB 1.336 12 residues pruned to eliminate duplicates Z: 12 17.884 2.111 0.649 0.722 0.818 0.727 CA 1.550 12 residues pruned to eliminate duplicates Z: 13 16.748 2.044 0.644 0.660 0.833 0.750 CB 1.488 13 residues pruned to eliminate duplicates Z: 10 19.442 2.231 0.397 0.857 1.000 0.778 CB 1.532 10 residues pruned to eliminate duplicates Z: 13 16.965 2.025 0.796 0.631 0.917 0.583 CB 1.300 13 residues pruned to eliminate duplicates Z: 11 18.130 2.119 0.789 0.813 0.800 0.500 CB 1.440 11 residues pruned to eliminate duplicates Z: 12 18.992 2.101 0.675 0.703 0.909 0.727 CB 1.489 12 residues pruned to eliminate duplicates Z: 8 3.341 1.403 0.880 0.317 0.857 0.429 CB 0.683 Z: 8 2.956 1.425 0.620 0.257 0.714 0.143 N 0.895 7 residues pruned to eliminate duplicates 6 1.581 1.219 0.962 0.254 0.600 0.200 N 0.653 ? Z: 18 34.896 2.028 0.801 0.913 1.000 0.824 CA 1.639 18 residues pruned to eliminate duplicates Z: 14 23.941 1.981 0.546 0.851 1.000 0.923 CB 1.605 14 residues pruned to eliminate duplicates Z: 15 7.251 1.734 0.471 0.472 0.714 0.429 N 1.094 15 residues pruned to eliminate duplicates Z: 14 22.958 2.042 0.887 0.674 0.923 0.615 N 1.525 14 residues pruned to eliminate duplicates Z: 18 29.758 1.967 0.840 0.890 0.941 0.824 CA 1.524 18 residues pruned to eliminate duplicates Z: 19 36.744 2.018 0.907 0.859 1.000 0.722 CA 1.656 18 residues pruned to eliminate duplicates Z: 18 32.163 1.970 0.898 0.870 1.000 0.588 CA 1.523 18 residues pruned to eliminate duplicates Z: 22 24.250 1.864 0.627 0.733 0.952 0.619 CA 1.486 22 residues pruned to eliminate duplicates Z: 18 36.187 2.068 1.013 0.896 0.941 0.765 N 1.605 20 residues pruned to eliminate duplicates Z: 16 23.557 1.998 1.069 0.847 0.800 0.467 CB 1.366 16 residues pruned to eliminate duplicates Z: 17 37.344 2.066 1.236 0.859 0.938 0.562 CA 1.586 18 residues pruned to eliminate duplicates Z: 19 32.409 2.005 1.012 0.875 0.889 0.556 CB 1.550 19 residues pruned to eliminate duplicates Z: 19 35.367 2.017 0.944 0.916 0.944 0.778 CB 1.590 19 residues pruned to eliminate duplicates Z: 18 37.164 2.061 0.942 0.914 1.000 0.647 N 1.593 16 residues pruned to eliminate duplicates Z: 18 34.743 2.009 0.937 0.906 1.000 0.647 CB 1.540 18 residues pruned to eliminate duplicates Z: 19 36.849 2.032 1.017 0.835 1.000 0.556 CA 1.588 19 residues pruned to eliminate duplicates Z: 7 5.093 1.572 0.640 0.260 1.000 0.500 CB 1.062 7 residues pruned to eliminate duplicates Z: 21 12.419 2.005 0.140 0.489 0.900 0.550 CB 1.365 21 residues pruned to eliminate duplicates Z: 7 4.338 1.559 0.461 0.435 1.000 0.500 CB 0.832 7 residues pruned to eliminate duplicates Z: 23 11.930 1.934 0.202 0.402 0.909 0.545 CB 1.334 23 residues pruned to eliminate duplicates Z: 31 14.919 1.967 0.209 0.438 0.900 0.467 CB 1.357 42 residues pruned to eliminate duplicates Z: 8 3.314 1.636 0.279 0.228 0.714 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 23 10.799 1.962 0.227 0.378 0.773 0.409 CB 1.410 23 residues pruned to eliminate duplicates Z: 23 13.610 1.926 0.192 0.449 0.909 0.545 CB 1.466 23 residues pruned to eliminate duplicates Z: 19 7.628 2.014 -0.023 0.420 0.778 0.500 CB 1.277 19 residues pruned to eliminate duplicates Z: 14 9.083 2.078 0.164 0.428 0.923 0.462 CB 1.216 14 residues pruned to eliminate duplicates Z: 14 9.421 1.975 0.364 0.408 0.846 0.538 CB 1.262 14 residues pruned to eliminate duplicates Z: 23 10.841 1.909 0.179 0.453 0.864 0.455 CB 1.247 23 residues pruned to eliminate duplicates Z: 20 10.540 2.055 0.191 0.408 0.737 0.526 CB 1.477 20 residues pruned to eliminate duplicates Z: 23 12.500 1.935 0.295 0.417 0.818 0.500 CB 1.417 23 residues pruned to eliminate duplicates Z: 8 6.399 2.017 0.027 0.504 1.000 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 23 10.214 1.857 0.176 0.450 0.955 0.500 CB 1.100 33 residues pruned to eliminate duplicates Z: 7 4.289 2.173 -0.317 0.643 1.000 0.667 CB 1.033 7 residues pruned to eliminate duplicates Z: 24 13.253 1.957 0.253 0.447 0.957 0.609 CB 1.244 24 residues pruned to eliminate duplicates Z: 15 7.285 1.776 0.395 0.417 0.857 0.500 CB 0.999 15 residues pruned to eliminate duplicates Z: 10 2.854 1.567 0.198 0.310 0.889 0.556 CB 0.704 10 residues pruned to eliminate duplicates Z: 17 5.426 1.653 0.265 0.299 0.938 0.500 CB 0.866 17 residues pruned to eliminate duplicates Z: 9 5.652 1.894 0.252 0.471 1.000 0.625 CB 0.868 9 residues pruned to eliminate duplicates Z: 11 4.495 1.733 0.300 0.440 0.800 0.500 CB 0.839 11 residues pruned to eliminate duplicates Z: 7 3.713 1.719 0.112 0.467 0.833 0.667 CB 0.984 7 residues pruned to eliminate duplicates Z: 7 5.934 1.979 0.098 0.539 1.000 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 19 9.490 1.906 0.129 0.516 0.944 0.667 CB 1.083 19 residues pruned to eliminate duplicates Z: 16 8.545 1.740 0.356 0.428 1.000 0.600 CB 1.008 13 residues pruned to eliminate duplicates Z: 6 4.252 1.411 0.357 0.417 1.000 0.200 CB 1.083 Z: 21 17.351 1.759 0.600 0.674 1.000 0.700 CA 1.174 17 residues pruned to eliminate duplicates Z: 18 21.139 1.883 0.682 0.735 1.000 0.588 CA 1.311 18 residues pruned to eliminate duplicates Z: 8 2.851 1.766 0.317 0.208 0.571 0.286 CA 1.145 8 residues pruned to eliminate duplicates Z: 18 12.662 1.772 0.794 0.516 0.706 0.588 N 1.347 18 residues pruned to eliminate duplicates Z: 15 10.562 1.817 0.730 0.512 0.786 0.429 CB 1.129 15 residues pruned to eliminate duplicates Z: 16 12.095 1.796 0.715 0.570 0.867 0.467 CA 1.093 16 residues pruned to eliminate duplicates Z: 13 13.569 1.830 0.795 0.621 0.917 0.417 CA 1.161 13 residues pruned to eliminate duplicates Z: 14 10.221 1.765 0.578 0.595 0.846 0.462 CA 1.098 14 residues pruned to eliminate duplicates Z: 17 10.877 1.856 0.632 0.536 0.688 0.562 CA 1.261 17 residues pruned to eliminate duplicates Z: 11 8.632 1.872 0.743 0.490 0.700 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 21 17.052 1.911 0.580 0.599 0.800 0.450 CB 1.436 21 residues pruned to eliminate duplicates Z: 14 16.159 1.880 0.718 0.655 0.769 0.462 CB 1.563 14 residues pruned to eliminate duplicates Z: 19 18.765 1.831 0.701 0.719 0.833 0.556 CA 1.398 19 residues pruned to eliminate duplicates Z: 20 16.280 1.933 0.607 0.706 0.737 0.579 CA 1.353 20 residues pruned to eliminate duplicates Z: 17 22.196 1.930 0.812 0.792 0.875 0.500 CB 1.404 17 residues pruned to eliminate duplicates Z: 10 3.460 1.546 0.577 0.227 0.667 0.000 CB 0.976 5 residues pruned to eliminate duplicates Z: 11 14.839 1.831 0.599 0.829 0.900 0.500 N 1.340 11 residues pruned to eliminate duplicates Z: 12 14.238 1.728 0.475 0.759 1.000 0.545 CB 1.338 12 residues pruned to eliminate duplicates Z: 10 8.470 1.912 0.181 0.556 0.889 0.222 CA 1.332 10 residues pruned to eliminate duplicates Z: 12 5.305 1.775 0.274 0.398 0.636 0.182 CA 1.238 12 residues pruned to eliminate duplicates Z: 13 11.129 1.804 0.352 0.629 0.917 0.417 CA 1.273 13 residues pruned to eliminate duplicates Z: 14 9.224 1.652 0.307 0.656 0.923 0.538 CA 1.110 14 residues pruned to eliminate duplicates Z: 14 10.315 1.716 0.386 0.619 0.923 0.462 CB 1.165 14 residues pruned to eliminate duplicates Z: 12 14.105 1.868 0.569 0.732 0.818 0.545 CB 1.439 12 residues pruned to eliminate duplicates Z: 20 11.219 1.972 0.293 0.430 0.895 0.526 CB 1.213 10 residues pruned to eliminate duplicates Z: 6 4.112 1.664 0.365 0.145 1.000 0.400 N 1.256 6 residues pruned to eliminate duplicates Z: 15 5.250 1.884 0.177 0.279 0.714 0.357 CB 1.137 15 residues pruned to eliminate duplicates Z: 20 15.701 2.137 0.415 0.490 0.947 0.474 CB 1.270 21 residues pruned to eliminate duplicates Z: 7 3.606 1.695 0.173 0.216 0.833 0.667 CA 1.241 7 residues pruned to eliminate duplicates Z: 18 7.180 1.880 0.197 0.272 0.824 0.353 CB 1.218 27 residues pruned to eliminate duplicates Z: 6 2.586 1.567 0.471 0.373 0.600 0.400 N 0.958 Z: 22 8.349 1.765 0.428 0.279 0.714 0.333 CB 1.300 28 residues pruned to eliminate duplicates Z: 17 6.029 1.913 0.266 0.297 0.688 0.250 CB 1.135 17 residues pruned to eliminate duplicates Z: 13 3.777 1.740 0.281 0.323 0.583 0.250 N 1.018 6 residues pruned to eliminate duplicates Z: 6 2.149 1.486 -0.013 0.513 0.600 0.400 O 1.079 6 residues pruned to eliminate duplicates Z: 17 5.060 1.623 0.402 0.240 0.750 0.312 CB 1.002 17 residues pruned to eliminate duplicates Z: 7 3.001 1.625 0.131 0.375 0.667 0.167 O 1.143 7 residues pruned to eliminate duplicates Z: 23 16.899 1.910 0.410 0.549 0.864 0.591 CB 1.477 23 residues pruned to eliminate duplicates Z: 18 17.405 1.978 0.456 0.624 0.882 0.647 CA 1.477 18 residues pruned to eliminate duplicates Z: 17 13.172 1.955 0.315 0.470 0.875 0.500 CB 1.510 17 residues pruned to eliminate duplicates Z: 21 23.603 2.078 0.513 0.743 0.900 0.750 CB 1.500 21 residues pruned to eliminate duplicates Z: 19 15.841 1.950 0.409 0.563 0.889 0.500 CA 1.437 19 residues pruned to eliminate duplicates Z: 20 14.909 1.938 0.494 0.453 0.842 0.474 CB 1.473 20 residues pruned to eliminate duplicates Z: 22 18.305 2.016 0.380 0.717 0.857 0.714 CB 1.377 22 residues pruned to eliminate duplicates Z: 18 28.508 2.061 0.771 0.933 1.000 0.882 CB 1.322 18 residues pruned to eliminate duplicates Z: 22 16.218 1.887 0.642 0.551 0.762 0.190 CB 1.426 22 residues pruned to eliminate duplicates Z: 20 28.151 2.082 0.782 0.796 0.947 0.579 CB 1.418 20 residues pruned to eliminate duplicates Z: 15 17.051 2.025 0.854 0.799 0.786 0.429 CB 1.190 15 residues pruned to eliminate duplicates Z: 20 26.221 1.896 0.956 0.815 0.947 0.632 CB 1.302 20 residues pruned to eliminate duplicates Z: 16 17.643 2.016 0.680 0.660 0.800 0.667 CB 1.449 16 residues pruned to eliminate duplicates Z: 20 26.382 2.045 0.821 0.764 0.895 0.526 CA 1.437 20 residues pruned to eliminate duplicates Z: 23 26.699 1.968 0.869 0.693 0.909 0.591 CA 1.427 23 residues pruned to eliminate duplicates Z: 18 32.291 2.067 1.127 0.885 0.941 0.529 CB 1.367 18 residues pruned to eliminate duplicates Z: 27 22.080 1.897 0.622 0.618 0.885 0.462 CB 1.424 27 residues pruned to eliminate duplicates Z: 19 22.730 2.053 0.711 0.882 0.889 0.611 CB 1.242 19 residues pruned to eliminate duplicates Z: 18 32.618 2.102 1.050 0.901 1.000 0.706 CB 1.311 18 residues pruned to eliminate duplicates Z: 6 18.820 2.011 1.081 0.838 1.000 0.800 CA 1.503 6 residues pruned to eliminate duplicates Z: 10 11.591 1.978 0.580 0.631 0.778 0.556 CB 1.405 10 residues pruned to eliminate duplicates Z: 22 13.963 2.053 0.293 0.474 0.905 0.619 CB 1.303 22 residues pruned to eliminate duplicates Z: 11 12.666 2.135 0.512 0.515 0.900 0.600 CB 1.357 11 residues pruned to eliminate duplicates Z: 12 8.567 2.070 0.359 0.468 0.818 0.545 CB 1.160 12 residues pruned to eliminate duplicates Z: 11 8.850 2.159 0.314 0.522 0.800 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 11 21.608 2.086 0.779 0.685 1.000 0.500 CB 1.554 10 residues pruned to eliminate duplicates Z: 10 22.502 2.019 0.935 0.863 1.000 0.778 CB 1.408 10 residues pruned to eliminate duplicates Z: 11 19.062 1.990 0.508 0.793 1.000 0.600 CB 1.553 10 residues pruned to eliminate duplicates Z: 11 13.789 1.993 0.526 0.758 0.800 0.600 CB 1.425 11 residues pruned to eliminate duplicates Z: 6 6.305 2.016 1.127 0.188 0.600 0.600 CB 1.593 Z: 11 4.213 1.430 0.284 0.466 0.800 0.300 CB 0.939 Z: 9 8.191 2.016 -0.156 0.842 1.000 0.875 CB 1.268 21 residues pruned to eliminate duplicates Z: 7 3.531 1.827 0.512 0.328 0.500 0.333 C 1.260 Z: 10 14.802 1.978 0.325 0.911 1.000 0.889 CB 1.334 10 residues pruned to eliminate duplicates Z: 9 4.135 1.724 0.093 0.494 0.875 0.625 CB 0.892 9 residues pruned to eliminate duplicates Z: 14 10.479 1.913 0.185 0.614 0.923 0.692 CB 1.247 14 residues pruned to eliminate duplicates Z: 11 6.203 1.903 0.017 0.624 0.900 0.600 CB 1.002 11 residues pruned to eliminate duplicates Z: 11 10.718 1.944 0.150 0.756 1.000 0.900 CB 1.206 11 residues pruned to eliminate duplicates Z: 16 8.715 1.836 0.363 0.534 0.733 0.600 CB 1.186 16 residues pruned to eliminate duplicates Z: 18 11.145 1.698 0.476 0.322 0.941 0.412 N 1.395 14 residues pruned to eliminate duplicates Z: 7 6.464 1.828 0.362 0.479 1.000 0.500 CA 1.083 7 residues pruned to eliminate duplicates Z: 15 7.953 1.898 0.326 0.364 0.857 0.714 CA 1.140 15 residues pruned to eliminate duplicates Z: 13 8.976 1.965 0.434 0.315 0.750 0.500 CA 1.505 13 residues pruned to eliminate duplicates Z: 12 10.101 1.986 0.401 0.446 0.818 0.545 CA 1.415 12 residues pruned to eliminate duplicates Z: 15 10.010 1.794 0.522 0.345 0.857 0.429 CA 1.352 15 residues pruned to eliminate duplicates Z: 13 8.187 1.874 0.413 0.344 0.750 0.500 N 1.410 13 residues pruned to eliminate duplicates Z: 15 9.774 1.952 0.470 0.342 0.786 0.571 N 1.376 15 residues pruned to eliminate duplicates Z: 16 10.682 1.893 0.654 0.349 0.800 0.533 CA 1.297 16 residues pruned to eliminate duplicates Z: 10 5.687 1.925 0.539 0.234 0.778 0.222 N 1.121 10 residues pruned to eliminate duplicates Z: 9 4.504 1.755 0.198 0.524 1.000 0.625 CA 0.739 Z: 21 19.246 2.021 0.381 0.759 0.900 0.700 CA 1.361 30 residues pruned to eliminate duplicates Z: 11 7.319 1.720 0.484 0.415 0.900 0.400 CB 1.100 11 residues pruned to eliminate duplicates Z: 22 16.918 1.913 0.389 0.664 0.905 0.667 CB 1.320 22 residues pruned to eliminate duplicates Z: 23 13.426 1.842 0.577 0.388 0.818 0.455 CA 1.356 23 residues pruned to eliminate duplicates Z: 26 9.485 1.871 0.294 0.409 0.760 0.400 CA 1.135 26 residues pruned to eliminate duplicates Z: 17 24.268 2.060 0.865 0.846 0.812 0.812 CB 1.444 17 residues pruned to eliminate duplicates Z: 21 17.211 2.015 0.344 0.715 0.950 0.700 CB 1.232 21 residues pruned to eliminate duplicates Z: 19 29.183 2.115 0.989 0.756 0.944 0.667 CB 1.378 19 residues pruned to eliminate duplicates Z: 16 23.333 2.129 0.689 0.770 0.933 0.600 CB 1.414 16 residues pruned to eliminate duplicates Z: 19 18.778 1.978 0.772 0.517 0.889 0.444 CB 1.397 19 residues pruned to eliminate duplicates Z: 13 26.789 2.132 0.978 0.886 1.000 0.917 CB 1.323 13 residues pruned to eliminate duplicates Z: 12 28.079 2.167 1.046 0.896 1.000 0.727 CA 1.368 12 residues pruned to eliminate duplicates Z: 18 22.277 2.032 0.963 0.798 0.941 0.647 CB 1.109 18 residues pruned to eliminate duplicates Z: 15 22.727 1.991 0.911 0.842 1.000 0.714 CB 1.190 15 residues pruned to eliminate duplicates Z: 14 23.354 2.052 1.196 0.807 0.923 0.769 CB 1.192 14 residues pruned to eliminate duplicates Z: 20 20.503 1.991 0.808 0.826 0.895 0.526 CB 1.101 20 residues pruned to eliminate duplicates Z: 13 25.170 2.100 1.032 0.894 1.000 0.583 CB 1.221 13 residues pruned to eliminate duplicates Z: 13 31.199 2.134 1.216 0.920 1.000 0.833 CB 1.341 13 residues pruned to eliminate duplicates Z: 14 25.182 2.141 1.107 0.906 1.000 0.846 CB 1.101 14 residues pruned to eliminate duplicates Z: 34 26.361 2.001 0.817 0.648 0.879 0.545 CB 1.251 34 residues pruned to eliminate duplicates 293 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 19 D: 9 E: 10 F: 18 G: 24 H: 9 I: 9 J: 18 K: 32 L: 21 M: 11 N: 33 O: 10 P: 6 Q: 37 R: 8 CC for partial structure against native data = 23.18 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.442, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.569, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.569, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3134 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 591 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.469 2.020 0.081 0.538 0.889 0.778 CB 1.236 B: 9 14.699 2.075 0.563 0.800 0.875 0.625 CB 1.409 C: 10 23.224 2.136 0.770 0.878 1.000 0.778 CB 1.486 9 residues pruned to eliminate duplicates D: 15 27.690 2.079 1.062 0.919 1.000 0.786 CB 1.217 E: 12 6.974 1.907 0.092 0.834 0.909 0.909 CB 0.832 F: 10 11.545 1.770 0.674 0.881 1.000 0.778 CB 0.940 G: 17 33.705 2.049 1.060 0.900 0.938 0.375 CB 1.522 H: 16 22.163 2.101 0.710 0.883 0.867 0.733 CB 1.329 15 residues pruned to eliminate duplicates I: 7 4.329 1.914 0.505 0.404 0.667 0.500 CB 1.018 7 residues pruned to eliminate duplicates J: 9 10.729 1.843 0.575 0.875 1.000 0.875 CB 0.950 9 residues pruned to eliminate duplicates K: 8 6.666 1.787 0.903 0.781 1.000 0.429 CB 0.578 8 residues pruned to eliminate duplicates L: 10 13.070 2.108 0.693 0.764 0.667 0.333 CB 1.449 10 residues pruned to eliminate duplicates M: 9 12.331 1.915 0.621 0.873 0.875 0.875 CB 1.170 9 residues pruned to eliminate duplicates N: 20 25.825 1.954 0.654 0.832 0.947 0.579 CB 1.454 20 residues pruned to eliminate duplicates O: 18 24.564 1.973 0.932 0.866 0.941 0.588 CB 1.216 18 residues pruned to eliminate duplicates P: 19 34.609 2.052 0.712 0.920 1.000 0.667 CB 1.635 17 residues pruned to eliminate duplicates Q: 17 19.202 1.992 0.557 0.882 0.938 0.750 CB 1.194 17 residues pruned to eliminate duplicates R: 13 19.312 1.942 0.597 0.891 0.917 0.667 CA 1.410 S: 7 4.715 1.801 0.266 0.517 1.000 0.500 CB 0.831 T: 14 19.174 1.906 0.881 0.822 0.846 0.615 CA 1.326 13 residues pruned to eliminate duplicates U: 13 3.950 1.715 0.261 0.300 0.750 0.333 CB 0.879 V: 18 31.406 2.037 0.640 0.899 1.000 0.765 CA 1.629 18 residues pruned to eliminate duplicates W: 13 16.758 1.708 0.728 0.783 1.000 0.667 CB 1.278 10 residues pruned to eliminate duplicates X: 11 17.694 2.053 0.602 0.831 0.900 0.900 CB 1.420 Y: 8 7.139 1.826 0.138 0.847 0.857 0.714 CA 1.125 Z: 12 7.176 1.722 0.377 0.469 0.727 0.364 N 1.295 Z: 9 10.124 1.868 0.548 0.829 1.000 0.750 CB 0.932 Z: 13 16.345 1.891 0.389 0.880 1.000 0.917 CA 1.301 13 residues pruned to eliminate duplicates Z: 8 10.292 2.084 0.181 0.768 1.000 1.000 CB 1.246 8 residues pruned to eliminate duplicates Z: 9 17.144 2.040 0.563 0.843 0.875 0.500 CA 1.618 11 residues pruned to eliminate duplicates Z: 11 16.615 1.953 0.578 0.869 0.900 0.600 CA 1.384 Z: 18 25.291 2.044 0.413 0.937 1.000 1.000 CA 1.479 11 residues pruned to eliminate duplicates Z: 8 7.203 1.744 0.639 0.588 0.857 0.857 CB 1.021 Z: 17 27.825 2.043 0.535 0.906 1.000 0.812 CB 1.577 17 residues pruned to eliminate duplicates Z: 16 16.817 2.077 0.290 0.904 0.933 0.867 CB 1.237 16 residues pruned to eliminate duplicates Z: 16 25.341 2.078 0.962 0.867 1.000 0.400 CB 1.174 15 residues pruned to eliminate duplicates Z: 8 9.504 1.876 0.324 0.418 1.000 0.571 CB 1.575 Z: 18 18.435 2.026 0.233 0.898 0.941 0.824 CB 1.360 17 residues pruned to eliminate duplicates Z: 19 23.930 1.944 0.626 0.909 1.000 0.833 CA 1.267 18 residues pruned to eliminate duplicates Z: 14 19.267 2.031 0.547 0.849 0.923 0.769 CA 1.366 14 residues pruned to eliminate duplicates Z: 11 22.015 2.069 0.609 0.866 1.000 0.800 CA 1.532 11 residues pruned to eliminate duplicates Z: 13 4.887 1.935 0.072 0.280 0.667 0.333 N 1.307 10 residues pruned to eliminate duplicates Z: 6 7.025 2.009 0.279 0.851 1.000 0.800 CB 0.905 6 residues pruned to eliminate duplicates Z: 11 13.721 1.994 0.212 0.853 1.000 0.900 CB 1.327 11 residues pruned to eliminate duplicates Z: 13 16.947 2.142 0.135 0.903 1.000 1.000 CA 1.436 13 residues pruned to eliminate duplicates Z: 11 15.143 1.978 0.331 0.859 1.000 0.800 CB 1.338 11 residues pruned to eliminate duplicates Z: 6 5.104 1.703 0.415 0.415 0.800 0.800 CA 1.294 Z: 19 34.112 1.992 0.946 0.918 1.000 0.611 CB 1.463 19 residues pruned to eliminate duplicates Z: 8 13.844 1.873 0.870 0.749 1.000 0.714 CB 1.196 Z: 19 23.949 1.980 0.289 0.913 1.000 0.944 CA 1.566 19 residues pruned to eliminate duplicates Z: 10 11.709 1.629 0.534 0.827 1.000 0.778 CB 1.177 9 residues pruned to eliminate duplicates Z: 6 8.753 1.782 0.612 0.604 0.800 0.400 O 1.544 Z: 19 30.554 2.006 0.870 0.910 1.000 0.833 CB 1.362 20 residues pruned to eliminate duplicates Z: 16 25.660 2.043 1.226 0.921 0.933 0.667 CB 1.099 16 residues pruned to eliminate duplicates Z: 10 10.398 1.990 0.288 0.739 0.778 0.667 CB 1.403 10 residues pruned to eliminate duplicates Z: 11 15.498 1.862 0.586 0.783 0.900 0.800 CA 1.437 11 residues pruned to eliminate duplicates Z: 18 27.654 2.026 0.800 0.856 0.882 0.647 CB 1.537 18 residues pruned to eliminate duplicates Z: 18 19.461 1.997 0.525 0.887 1.000 0.706 CB 1.118 18 residues pruned to eliminate duplicates Z: 9 14.453 2.158 0.648 0.880 0.875 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 10 12.567 1.864 0.648 0.861 1.000 0.778 CB 1.002 12 residues pruned to eliminate duplicates Z: 19 28.143 2.008 0.658 0.926 0.944 0.889 CB 1.480 19 residues pruned to eliminate duplicates Z: 8 12.335 1.761 0.772 0.842 1.000 0.714 N 1.113 8 residues pruned to eliminate duplicates Z: 8 7.412 1.661 0.375 0.810 0.714 0.571 C 1.310 8 residues pruned to eliminate duplicates Z: 14 16.718 1.883 0.615 0.806 0.923 0.462 CA 1.264 14 residues pruned to eliminate duplicates Z: 14 16.965 2.017 0.424 0.844 0.923 0.692 CB 1.320 14 residues pruned to eliminate duplicates Z: 12 14.048 1.918 0.273 0.858 1.000 0.818 CB 1.278 12 residues pruned to eliminate duplicates Z: 19 15.234 1.773 0.473 0.789 0.889 0.722 CA 1.200 8 residues pruned to eliminate duplicates 6 1.689 1.529 0.484 0.297 0.600 0.400 CB 0.696 ? Z: 9 12.569 1.823 0.368 0.868 1.000 0.875 CA 1.302 9 residues pruned to eliminate duplicates Z: 15 8.680 1.723 0.202 0.736 0.929 0.857 CB 0.976 10 residues pruned to eliminate duplicates Z: 17 25.509 2.060 0.541 0.867 0.938 0.750 CB 1.568 17 residues pruned to eliminate duplicates Z: 18 32.741 2.026 0.980 0.872 1.000 0.706 CA 1.442 17 residues pruned to eliminate duplicates Z: 18 32.388 2.040 0.936 0.939 1.000 0.941 CB 1.382 19 residues pruned to eliminate duplicates Z: 17 20.518 1.987 0.904 0.843 0.938 0.625 CB 1.077 17 residues pruned to eliminate duplicates Z: 12 14.889 1.892 0.611 0.805 0.818 0.636 CA 1.379 12 residues pruned to eliminate duplicates Z: 19 18.429 1.942 0.328 0.933 1.000 0.944 CA 1.176 18 residues pruned to eliminate duplicates Z: 9 12.009 1.934 0.870 0.758 0.750 0.500 CB 1.244 9 residues pruned to eliminate duplicates Z: 18 33.738 1.978 1.187 0.861 0.882 0.471 CB 1.575 18 residues pruned to eliminate duplicates Z: 10 11.155 1.885 0.444 0.820 1.000 0.667 CB 1.035 10 residues pruned to eliminate duplicates Z: 11 15.954 2.070 0.283 0.853 1.000 0.700 CA 1.404 11 residues pruned to eliminate duplicates Z: 11 13.091 1.992 0.100 0.864 1.000 0.900 CA 1.385 11 residues pruned to eliminate duplicates Z: 18 27.011 2.031 0.625 0.925 1.000 0.824 CA 1.392 18 residues pruned to eliminate duplicates Z: 16 32.829 2.089 0.947 0.915 0.933 0.533 CB 1.578 16 residues pruned to eliminate duplicates Z: 7 6.942 1.615 0.230 0.549 1.000 0.833 CB 1.360 Z: 17 37.453 2.091 0.993 0.909 1.000 0.562 CB 1.594 17 residues pruned to eliminate duplicates Z: 18 31.804 2.083 0.733 0.919 1.000 1.000 CA 1.505 18 residues pruned to eliminate duplicates Z: 17 40.633 2.096 1.089 0.906 1.000 0.812 CB 1.651 19 residues pruned to eliminate duplicates Z: 12 5.112 1.918 0.010 0.352 0.727 0.727 CB 1.285 Z: 16 33.942 2.124 0.991 0.939 0.933 0.467 CB 1.543 16 residues pruned to eliminate duplicates Z: 8 4.746 1.567 0.387 0.396 0.714 0.571 CB 1.289 Z: 8 2.475 1.631 0.882 0.374 0.571 0.429 CB 0.610 Z: 17 34.569 2.032 0.959 0.888 1.000 0.750 CB 1.564 17 residues pruned to eliminate duplicates Z: 19 23.159 2.019 0.501 0.917 0.944 0.833 CA 1.345 19 residues pruned to eliminate duplicates Z: 9 6.601 1.854 -0.043 0.836 0.875 0.750 CA 1.125 8 residues pruned to eliminate duplicates 6 1.070 1.528 0.034 0.219 0.600 0.600 C 0.701 ? Z: 7 6.092 1.621 0.294 0.635 0.833 0.833 CB 1.254 7 residues pruned to eliminate duplicates Z: 8 8.337 1.876 0.598 0.762 0.857 0.714 CB 0.971 8 residues pruned to eliminate duplicates Z: 8 10.376 1.856 0.738 0.830 0.857 0.714 CB 1.066 8 residues pruned to eliminate duplicates Z: 14 7.969 1.671 0.710 0.306 0.769 0.462 N 1.248 Z: 6 6.417 1.718 0.005 0.869 1.000 0.800 CB 1.214 Z: 17 20.063 2.056 0.367 0.924 1.000 0.750 CB 1.253 17 residues pruned to eliminate duplicates Z: 6 2.448 1.876 0.032 0.575 1.000 0.600 CB 0.526 6 residues pruned to eliminate duplicates Z: 10 15.485 1.969 0.892 0.821 0.889 0.778 CA 1.179 10 residues pruned to eliminate duplicates Z: 19 25.846 2.002 0.551 0.880 0.944 0.778 CA 1.505 19 residues pruned to eliminate duplicates Z: 11 5.961 1.758 0.351 0.412 0.800 0.600 CB 1.088 11 residues pruned to eliminate duplicates Z: 6 12.714 1.869 0.978 0.645 1.000 0.800 CA 1.344 6 residues pruned to eliminate duplicates Z: 10 3.522 1.662 0.509 0.253 0.556 0.333 N 1.119 Z: 7 11.630 1.811 0.711 0.827 1.000 0.500 CA 1.155 6 residues pruned to eliminate duplicates Z: 9 4.323 1.513 0.307 0.451 0.875 0.500 CB 0.929 Z: 9 2.183 1.822 0.580 0.797 1.000 0.875 CB 0.207 Z: 9 18.861 2.160 0.578 0.844 1.000 0.375 CB 1.456 10 residues pruned to eliminate duplicates Z: 13 21.483 1.971 0.797 0.910 0.917 0.500 CB 1.355 13 residues pruned to eliminate duplicates Z: 7 6.137 1.654 0.438 0.737 0.833 0.833 N 1.022 Z: 8 5.859 1.873 0.631 0.873 1.000 0.857 CB 0.528 10 residues pruned to eliminate duplicates Z: 14 15.096 1.815 0.759 0.779 0.769 0.462 CA 1.333 14 residues pruned to eliminate duplicates Z: 10 10.684 1.788 0.274 0.885 0.889 0.556 CA 1.269 Z: 9 7.492 1.863 0.518 0.461 0.875 0.625 CB 1.114 9 residues pruned to eliminate duplicates Z: 7 8.293 1.829 0.332 0.886 1.000 1.000 CB 1.002 7 residues pruned to eliminate duplicates Z: 13 17.544 2.033 0.857 0.613 0.833 0.417 CB 1.447 13 residues pruned to eliminate duplicates Z: 7 3.478 1.467 0.457 0.337 0.833 0.500 CB 0.952 Z: 7 10.702 1.935 0.309 0.703 1.000 1.000 CB 1.433 12 residues pruned to eliminate duplicates Z: 10 10.341 1.747 0.300 0.900 1.000 1.000 CB 1.084 10 residues pruned to eliminate duplicates Z: 18 15.434 1.813 0.710 0.738 0.765 0.471 CB 1.275 19 residues pruned to eliminate duplicates Z: 6 6.132 1.846 0.081 0.676 0.800 0.400 N 1.461 Z: 13 18.553 1.777 0.562 0.888 1.000 0.667 N 1.390 13 residues pruned to eliminate duplicates Z: 21 8.148 1.634 0.477 0.259 0.800 0.600 CB 1.244 14 residues pruned to eliminate duplicates Z: 10 3.639 1.617 0.141 0.326 0.778 0.556 CB 1.022 Z: 9 14.577 1.857 0.410 0.865 1.000 0.875 CB 1.442 9 residues pruned to eliminate duplicates Z: 7 6.522 1.588 0.663 0.699 1.000 0.833 N 0.840 Z: 11 11.800 1.833 0.261 0.868 0.900 0.900 CA 1.312 10 residues pruned to eliminate duplicates Z: 14 10.133 2.156 0.085 0.527 0.846 0.615 CB 1.382 5 residues pruned to eliminate duplicates Z: 11 5.554 1.738 0.327 0.342 0.900 0.300 CB 1.005 Z: 20 9.507 1.970 0.157 0.437 0.842 0.421 CB 1.213 25 residues pruned to eliminate duplicates Z: 7 6.612 1.819 0.396 0.402 0.833 0.667 N 1.413 9 residues pruned to eliminate duplicates Z: 9 17.068 2.021 0.469 0.806 1.000 0.625 CB 1.556 9 residues pruned to eliminate duplicates Z: 17 32.345 2.020 1.076 0.903 1.000 0.625 CB 1.373 17 residues pruned to eliminate duplicates Z: 11 6.727 1.782 0.300 0.439 0.800 0.600 CB 1.222 Z: 8 6.872 1.784 0.089 0.738 1.000 0.571 CB 1.080 10 residues pruned to eliminate duplicates Z: 19 16.914 1.659 0.684 0.856 1.000 0.889 CA 1.052 18 residues pruned to eliminate duplicates Z: 7 3.590 1.537 0.591 0.288 0.833 0.333 N 0.913 Z: 9 7.867 1.813 0.410 0.679 0.750 0.625 CA 1.230 9 residues pruned to eliminate duplicates Z: 6 4.643 1.868 0.001 0.871 1.000 1.000 CB 0.810 6 residues pruned to eliminate duplicates Z: 9 14.741 2.025 0.526 0.870 0.875 0.500 CB 1.407 9 residues pruned to eliminate duplicates Z: 7 6.345 1.901 0.235 0.779 1.000 0.667 CB 0.862 7 residues pruned to eliminate duplicates Z: 6 4.636 1.701 0.523 0.422 0.800 0.600 CB 1.085 Z: 10 7.261 1.529 0.381 0.474 1.000 0.778 CA 1.176 Z: 10 11.879 1.843 0.455 0.774 1.000 0.778 CB 1.159 10 residues pruned to eliminate duplicates Z: 24 25.656 1.809 1.006 0.850 0.913 0.652 CB 1.196 24 residues pruned to eliminate duplicates Z: 19 29.654 1.953 0.988 0.886 1.000 0.556 CB 1.299 19 residues pruned to eliminate duplicates Z: 14 10.555 1.887 0.317 0.852 0.846 0.615 CB 1.029 14 residues pruned to eliminate duplicates Z: 18 18.927 2.002 0.377 0.899 0.882 0.824 CB 1.349 18 residues pruned to eliminate duplicates Z: 15 25.948 2.199 0.822 0.823 0.929 0.857 CB 1.409 15 residues pruned to eliminate duplicates Z: 13 16.951 1.788 0.724 0.807 0.833 0.750 CA 1.458 13 residues pruned to eliminate duplicates Z: 15 7.564 1.655 0.511 0.386 0.857 0.500 CB 1.065 14 residues pruned to eliminate duplicates Z: 7 3.539 1.821 0.526 0.322 0.667 0.500 N 0.950 Z: 7 5.617 1.718 -0.093 0.578 1.000 0.500 CB 1.365 7 residues pruned to eliminate duplicates Z: 9 8.958 1.788 0.514 0.715 1.000 0.750 CB 0.963 6 residues pruned to eliminate duplicates Z: 7 7.723 1.761 0.634 0.379 0.833 0.667 CA 1.496 5 residues pruned to eliminate duplicates Z: 8 5.574 1.775 -0.161 0.782 1.000 0.571 CB 1.103 8 residues pruned to eliminate duplicates Z: 6 2.123 1.333 0.356 0.300 0.600 0.400 CB 1.095 Z: 14 9.492 1.628 0.340 0.791 0.923 0.615 CB 1.013 14 residues pruned to eliminate duplicates Z: 11 11.355 1.664 0.415 0.874 1.000 0.900 CB 1.110 11 residues pruned to eliminate duplicates Z: 7 8.009 1.366 1.074 0.688 1.000 0.667 N 0.972 Z: 7 4.595 1.696 0.066 0.728 0.833 0.667 CB 1.014 7 residues pruned to eliminate duplicates Z: 9 5.528 1.736 0.267 0.885 1.000 0.750 CB 0.642 7 residues pruned to eliminate duplicates Z: 10 3.078 1.370 0.141 0.254 0.889 0.222 CB 0.979 6 residues pruned to eliminate duplicates Z: 6 10.408 2.073 0.334 0.753 1.000 0.600 CB 1.343 9 residues pruned to eliminate duplicates Z: 7 5.107 1.864 0.778 0.810 1.000 1.000 CB 0.480 Z: 6 4.327 1.360 0.232 0.810 1.000 0.800 N 0.882 6 residues pruned to eliminate duplicates 8 1.068 1.233 0.474 0.230 0.429 0.286 CB 0.710 ? Z: 17 11.535 1.871 0.460 0.486 0.750 0.312 CB 1.428 16 residues pruned to eliminate duplicates Z: 7 4.452 1.452 0.216 0.474 0.833 0.667 C 1.269 Z: 6 2.421 1.591 0.641 0.605 1.000 1.000 CB 0.375 Z: 7 2.468 1.781 -0.079 0.439 0.667 0.500 N 0.981 Z: 21 12.554 1.970 0.147 0.443 0.900 0.500 CB 1.463 17 residues pruned to eliminate duplicates Z: 17 19.149 1.896 0.951 0.715 0.812 0.250 CB 1.311 17 residues pruned to eliminate duplicates Z: 15 13.050 2.061 0.054 0.910 0.929 0.857 CB 1.227 15 residues pruned to eliminate duplicates Z: 6 9.122 1.951 0.387 0.833 1.000 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 8 3.807 1.484 0.542 0.211 0.857 0.286 CB 1.032 8 1.272 1.222 0.600 0.299 0.714 0.571 CB 0.431 ? Z: 15 11.780 1.745 0.575 0.577 0.786 0.429 N 1.354 15 residues pruned to eliminate duplicates Z: 10 7.584 1.647 0.065 0.634 1.000 0.778 N 1.271 10 residues pruned to eliminate duplicates Z: 6 4.329 1.722 0.276 0.422 0.800 0.400 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 15.956 1.971 0.864 0.742 1.000 0.714 CA 1.321 8 residues pruned to eliminate duplicates Z: 6 3.951 1.648 0.347 0.434 0.800 0.800 CB 1.066 6 1.763 1.856 -0.265 0.414 0.800 0.400 CB 0.790 ? Z: 16 32.353 1.971 1.038 0.933 1.000 0.600 CB 1.451 16 residues pruned to eliminate duplicates Z: 6 3.308 1.350 0.255 0.292 1.000 0.600 N 1.102 Z: 7 6.790 1.954 0.079 0.556 0.833 0.667 CB 1.494 Z: 9 5.490 1.677 0.187 0.532 0.875 0.625 CB 1.079 13 residues pruned to eliminate duplicates Z: 10 9.046 1.734 0.883 0.474 0.778 0.333 CB 1.219 10 residues pruned to eliminate duplicates Z: 9 5.990 1.700 -0.022 0.597 1.000 0.750 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 3.161 1.421 0.590 0.269 0.714 0.286 N 0.962 Z: 18 17.550 1.830 0.663 0.744 0.882 0.471 CB 1.274 18 residues pruned to eliminate duplicates 7 1.022 1.384 0.003 0.289 0.500 0.333 CA 0.762 ? Z: 6 2.989 1.195 0.110 0.539 1.000 0.400 CB 0.970 Z: 10 2.306 1.397 0.502 0.261 0.667 0.222 N 0.723 Z: 6 3.595 1.473 0.157 0.339 1.000 1.000 CB 1.124 6 residues pruned to eliminate duplicates Z: 14 7.906 1.744 0.344 0.732 0.923 0.615 CB 0.822 14 residues pruned to eliminate duplicates Z: 10 16.692 1.916 0.796 0.723 0.889 0.778 CA 1.487 11 residues pruned to eliminate duplicates Z: 13 7.052 1.555 0.505 0.433 0.750 0.417 O 1.244 13 residues pruned to eliminate duplicates Z: 11 11.112 1.816 0.582 0.650 0.900 0.700 CA 1.182 Z: 7 2.867 1.346 0.487 0.322 0.667 0.333 N 1.067 7 residues pruned to eliminate duplicates 6 1.366 1.480 -0.033 0.298 0.600 0.600 CB 0.891 ? Z: 6 4.584 1.468 0.216 0.555 1.000 0.400 CB 1.088 Z: 7 6.091 1.833 0.347 0.881 1.000 0.833 CB 0.729 7 residues pruned to eliminate duplicates Z: 15 9.684 1.628 0.366 0.478 1.000 0.929 N 1.190 13 residues pruned to eliminate duplicates Z: 6 5.082 1.486 0.749 0.419 0.800 0.400 CB 1.190 Z: 18 35.076 2.063 1.045 0.875 1.000 0.647 CA 1.466 18 residues pruned to eliminate duplicates Z: 10 2.925 1.632 -0.029 0.404 0.778 0.444 CB 0.875 10 residues pruned to eliminate duplicates Z: 8 4.474 1.478 0.959 0.330 0.857 0.286 CB 0.821 Z: 9 11.928 1.994 0.067 0.849 1.000 0.875 CA 1.469 9 residues pruned to eliminate duplicates Z: 7 8.514 1.353 1.009 0.771 1.000 0.667 N 1.006 7 residues pruned to eliminate duplicates Z: 6 2.196 1.285 0.359 0.316 0.800 0.200 N 0.861 6 1.387 1.649 -0.142 0.291 0.600 0.400 CB 0.924 ? 6 1.682 1.101 0.079 0.627 1.000 1.000 N 0.562 ? Z: 8 2.329 1.439 0.355 0.296 0.857 0.429 CB 0.662 Z: 13 8.026 1.684 0.628 0.334 0.917 0.333 CB 1.106 13 residues pruned to eliminate duplicates Z: 7 2.344 1.494 0.540 0.315 0.500 0.333 CB 1.020 Z: 6 3.704 1.454 0.465 0.418 0.800 0.400 CB 1.059 6 0.950 1.300 0.375 0.292 0.800 0.600 CB 0.375 ? Z: 19 9.669 1.558 0.662 0.327 0.889 0.611 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 3.373 1.572 0.189 0.416 0.800 0.800 CB 1.101 Using tripeptides from previous cycle as seeds Z: 12 15.335 1.891 0.417 0.792 1.000 0.909 CA 1.336 12 residues pruned to eliminate duplicates Z: 11 21.873 2.071 0.734 0.879 1.000 0.900 CB 1.396 12 residues pruned to eliminate duplicates Z: 12 18.840 1.870 0.607 0.806 1.000 0.545 CA 1.447 12 residues pruned to eliminate duplicates Z: 12 13.699 1.981 0.630 0.699 0.909 0.545 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 14.721 1.961 0.690 0.738 0.909 0.455 CB 1.190 12 residues pruned to eliminate duplicates Z: 10 21.924 2.200 0.568 0.867 1.000 0.778 CB 1.550 10 residues pruned to eliminate duplicates Z: 11 19.937 2.052 0.659 0.829 1.000 0.700 CB 1.394 11 residues pruned to eliminate duplicates Z: 12 13.669 1.909 0.759 0.670 0.909 0.636 CB 1.154 12 residues pruned to eliminate duplicates Z: 10 23.922 2.203 0.764 0.839 1.000 0.667 CB 1.532 10 residues pruned to eliminate duplicates Z: 6 2.113 1.556 0.883 0.100 0.600 0.400 CB 0.895 Z: 8 4.392 1.623 0.704 0.508 0.571 0.429 CB 1.043 7 residues pruned to eliminate duplicates Z: 11 6.259 1.449 0.606 0.528 0.800 0.400 N 1.034 9 residues pruned to eliminate duplicates Z: 6 6.451 1.776 0.433 0.790 0.800 0.200 CB 1.099 6 residues pruned to eliminate duplicates Z: 11 8.309 1.959 0.254 0.465 0.900 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 16 9.409 1.844 0.336 0.530 0.800 0.467 CB 1.197 16 residues pruned to eliminate duplicates Z: 14 9.178 1.933 0.188 0.581 0.846 0.462 CB 1.212 14 residues pruned to eliminate duplicates Z: 13 12.618 1.991 0.277 0.594 1.000 0.500 CB 1.310 12 residues pruned to eliminate duplicates Z: 11 13.972 1.806 0.486 0.930 1.000 0.900 CB 1.152 15 residues pruned to eliminate duplicates Z: 17 13.889 1.853 0.578 0.561 0.875 0.438 CB 1.279 12 residues pruned to eliminate duplicates Z: 19 13.014 1.835 0.562 0.480 0.889 0.500 CB 1.228 18 residues pruned to eliminate duplicates Z: 9 10.411 1.850 0.981 0.698 0.750 0.750 CB 1.118 9 residues pruned to eliminate duplicates Z: 9 12.929 1.831 0.865 0.766 0.875 0.500 CB 1.208 9 residues pruned to eliminate duplicates Z: 9 13.238 1.824 1.018 0.770 0.875 0.875 CB 1.145 9 residues pruned to eliminate duplicates Z: 9 15.118 1.826 0.597 0.849 1.000 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 8 18.016 1.953 0.746 0.831 1.000 0.714 CB 1.501 9 residues pruned to eliminate duplicates Z: 11 10.455 1.644 0.621 0.793 0.900 0.700 CB 1.066 11 residues pruned to eliminate duplicates Z: 8 8.515 1.803 0.163 0.755 0.857 0.857 CA 1.427 8 residues pruned to eliminate duplicates Z: 12 16.097 1.843 0.808 0.495 1.000 0.909 CB 1.464 16 residues pruned to eliminate duplicates Z: 6 4.581 1.527 0.709 0.446 0.800 0.600 CA 1.037 5 residues pruned to eliminate duplicates Z: 6 7.529 1.546 0.850 0.618 1.000 0.600 CA 1.053 6 residues pruned to eliminate duplicates Z: 10 15.918 1.973 0.958 0.838 0.889 0.889 CA 1.155 10 residues pruned to eliminate duplicates Z: 11 17.442 1.994 0.675 0.712 0.900 0.800 CA 1.513 11 residues pruned to eliminate duplicates Z: 17 14.752 1.800 0.481 0.711 0.812 0.500 N 1.406 17 residues pruned to eliminate duplicates Z: 9 14.776 2.029 0.610 0.774 1.000 0.875 CA 1.255 9 residues pruned to eliminate duplicates Z: 13 17.122 1.820 0.805 0.634 0.917 0.500 CB 1.447 13 residues pruned to eliminate duplicates Z: 10 18.131 2.039 0.784 0.759 0.889 0.556 CA 1.485 10 residues pruned to eliminate duplicates Z: 15 22.724 1.874 0.717 0.801 1.000 0.643 CA 1.451 15 residues pruned to eliminate duplicates Z: 15 14.852 1.785 0.706 0.730 0.786 0.714 N 1.349 15 residues pruned to eliminate duplicates Z: 17 15.189 1.808 0.526 0.760 0.812 0.562 CA 1.345 14 residues pruned to eliminate duplicates Z: 14 16.229 1.896 0.423 0.826 1.000 0.692 CA 1.258 14 residues pruned to eliminate duplicates Z: 16 12.905 1.792 0.389 0.721 0.867 0.600 CA 1.265 16 residues pruned to eliminate duplicates Z: 15 13.170 1.799 0.486 0.811 0.857 0.714 CA 1.171 15 residues pruned to eliminate duplicates Z: 17 16.741 1.868 0.395 0.776 0.875 0.625 CB 1.438 17 residues pruned to eliminate duplicates Z: 8 4.796 1.543 0.394 0.538 0.714 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 6 3.130 1.572 0.213 0.335 0.800 0.200 CB 1.099 5 residues pruned to eliminate duplicates Z: 14 9.300 1.821 0.269 0.743 0.923 0.692 CB 0.973 14 residues pruned to eliminate duplicates Z: 14 11.736 1.967 0.412 0.666 0.923 0.846 CB 1.089 15 residues pruned to eliminate duplicates Z: 13 10.972 1.862 0.450 0.717 0.917 0.750 CB 1.051 13 residues pruned to eliminate duplicates Z: 9 12.024 2.039 0.389 0.788 1.000 0.875 CB 1.166 9 residues pruned to eliminate duplicates Z: 11 10.980 1.856 0.545 0.712 1.000 0.700 CB 0.999 15 residues pruned to eliminate duplicates Z: 10 13.318 1.986 0.490 0.849 1.000 1.000 CB 1.111 10 residues pruned to eliminate duplicates Z: 11 11.188 1.743 0.784 0.688 0.900 0.600 CA 1.064 11 residues pruned to eliminate duplicates Z: 12 11.049 1.834 0.926 0.722 0.727 0.545 CB 1.061 12 residues pruned to eliminate duplicates Z: 9 17.664 1.911 0.882 0.876 1.000 0.250 CB 1.262 9 residues pruned to eliminate duplicates Z: 9 17.637 1.962 0.905 0.868 1.000 0.500 CA 1.219 9 residues pruned to eliminate duplicates Z: 9 9.828 1.893 0.798 0.716 0.750 0.250 CA 1.119 9 residues pruned to eliminate duplicates Z: 16 8.321 1.705 0.683 0.460 0.800 0.400 CB 0.975 10 residues pruned to eliminate duplicates Z: 7 6.866 1.889 0.372 0.836 1.000 0.833 CB 0.810 7 residues pruned to eliminate duplicates Z: 8 6.667 1.705 0.585 0.703 0.857 0.429 CB 0.904 8 residues pruned to eliminate duplicates Z: 6 3.506 1.679 0.354 0.652 1.000 0.600 CB 0.599 6 residues pruned to eliminate duplicates Z: 7 4.362 1.887 0.130 0.800 1.000 0.667 CB 0.642 7 residues pruned to eliminate duplicates Z: 9 7.828 1.869 0.296 0.590 1.000 0.625 CB 1.048 9 residues pruned to eliminate duplicates Z: 9 6.817 1.879 0.344 0.636 0.875 0.500 CB 0.960 9 residues pruned to eliminate duplicates Z: 7 4.746 1.499 0.236 0.505 1.000 1.000 N 1.041 Z: 8 2.858 1.438 0.642 0.254 0.714 0.000 N 0.849 5 residues pruned to eliminate duplicates Z: 19 26.799 1.982 0.557 0.854 1.000 0.667 CB 1.511 19 residues pruned to eliminate duplicates Z: 20 29.985 1.947 0.670 0.832 1.000 0.737 CA 1.588 18 residues pruned to eliminate duplicates Z: 8 9.129 1.802 0.590 0.856 1.000 0.714 N 0.888 8 residues pruned to eliminate duplicates Z: 19 31.719 2.011 0.822 0.866 1.000 0.722 CB 1.493 19 residues pruned to eliminate duplicates Z: 17 32.465 2.107 0.981 0.836 1.000 0.562 CB 1.456 19 residues pruned to eliminate duplicates Z: 10 14.681 2.123 0.707 0.763 0.778 0.222 CB 1.375 10 residues pruned to eliminate duplicates Z: 20 32.308 2.016 0.840 0.833 0.947 0.579 CB 1.582 17 residues pruned to eliminate duplicates Z: 18 37.976 2.071 0.939 0.924 1.000 0.647 CB 1.611 20 residues pruned to eliminate duplicates Z: 19 31.979 2.012 0.803 0.888 0.944 0.556 CB 1.585 19 residues pruned to eliminate duplicates Z: 17 34.881 2.114 0.894 0.830 1.000 0.625 CB 1.637 19 residues pruned to eliminate duplicates Z: 17 40.003 2.116 1.136 0.896 1.000 0.688 CB 1.585 16 residues pruned to eliminate duplicates Z: 17 34.941 2.108 0.896 0.908 1.000 0.812 CB 1.552 17 residues pruned to eliminate duplicates Z: 20 32.443 2.020 0.874 0.828 0.947 0.632 CB 1.563 20 residues pruned to eliminate duplicates Z: 18 36.297 2.091 0.822 0.907 1.000 0.647 CB 1.642 18 residues pruned to eliminate duplicates Z: 19 34.523 2.030 0.958 0.863 0.944 0.500 N 1.590 17 residues pruned to eliminate duplicates Z: 17 36.157 2.082 1.024 0.898 0.938 0.438 CB 1.637 17 residues pruned to eliminate duplicates Z: 9 7.086 2.039 0.146 0.605 0.875 0.500 CB 1.109 9 residues pruned to eliminate duplicates Z: 18 9.327 2.047 0.034 0.388 0.882 0.471 CB 1.365 28 residues pruned to eliminate duplicates Z: 9 4.837 1.920 0.074 0.818 0.750 0.625 CB 0.839 9 residues pruned to eliminate duplicates Z: 17 8.240 1.969 0.066 0.414 0.812 0.562 N 1.322 17 residues pruned to eliminate duplicates Z: 20 8.843 1.853 0.024 0.462 0.895 0.526 CB 1.243 20 residues pruned to eliminate duplicates Z: 18 8.589 2.030 0.122 0.483 0.765 0.529 CB 1.216 18 residues pruned to eliminate duplicates Z: 16 8.572 2.089 -0.069 0.484 0.867 0.533 CB 1.336 16 residues pruned to eliminate duplicates Z: 17 7.404 2.084 -0.149 0.492 0.812 0.500 CB 1.295 17 residues pruned to eliminate duplicates Z: 21 9.216 1.998 0.068 0.484 0.850 0.400 CB 1.155 21 residues pruned to eliminate duplicates Z: 22 11.350 1.951 0.234 0.433 0.810 0.381 CB 1.362 22 residues pruned to eliminate duplicates Z: 38 12.409 1.883 0.266 0.416 0.865 0.514 CB 1.080 43 residues pruned to eliminate duplicates Z: 7 2.988 1.393 0.403 0.371 0.833 0.333 N 0.860 Z: 6 3.359 1.317 0.785 0.353 0.800 0.600 CB 0.937 6 residues pruned to eliminate duplicates Z: 13 8.709 1.802 0.444 0.473 0.917 0.500 CB 1.083 22 residues pruned to eliminate duplicates Z: 19 19.856 1.920 0.508 0.682 0.889 0.389 CA 1.538 19 residues pruned to eliminate duplicates Z: 13 9.264 1.807 0.412 0.584 0.833 0.667 CB 1.160 13 residues pruned to eliminate duplicates Z: 8 3.554 1.765 0.250 0.344 0.714 0.429 CB 1.011 8 residues pruned to eliminate duplicates Z: 21 10.185 1.718 0.682 0.396 0.800 0.300 CB 1.099 21 residues pruned to eliminate duplicates Z: 17 15.769 1.911 0.495 0.532 0.938 0.438 CB 1.426 17 residues pruned to eliminate duplicates Z: 15 12.625 1.806 0.562 0.506 0.929 0.429 CB 1.280 15 residues pruned to eliminate duplicates Z: 19 13.211 1.808 0.511 0.540 0.778 0.444 CB 1.409 19 residues pruned to eliminate duplicates Z: 14 12.132 1.779 0.592 0.634 0.769 0.538 CB 1.363 14 residues pruned to eliminate duplicates Z: 14 10.985 1.850 0.516 0.501 0.769 0.462 CB 1.411 14 residues pruned to eliminate duplicates Z: 15 16.635 1.879 0.892 0.568 0.929 0.571 CB 1.262 15 residues pruned to eliminate duplicates Z: 14 17.504 1.849 0.854 0.681 0.846 0.462 CB 1.417 14 residues pruned to eliminate duplicates Z: 15 16.250 1.857 0.689 0.636 0.857 0.429 CB 1.422 15 residues pruned to eliminate duplicates Z: 13 15.728 1.926 0.822 0.672 0.833 0.500 CB 1.325 13 residues pruned to eliminate duplicates Z: 12 14.365 1.777 0.510 0.686 0.909 0.636 CB 1.498 12 residues pruned to eliminate duplicates Z: 12 17.312 1.924 0.791 0.738 0.909 0.727 CA 1.345 12 residues pruned to eliminate duplicates Z: 17 10.913 1.780 0.634 0.567 0.688 0.250 CB 1.279 16 residues pruned to eliminate duplicates Z: 12 12.090 1.792 0.349 0.774 0.909 0.636 N 1.302 19 residues pruned to eliminate duplicates Z: 11 15.449 1.865 0.408 0.869 1.000 0.700 CA 1.359 12 residues pruned to eliminate duplicates Z: 13 12.340 1.714 0.384 0.779 0.917 0.500 CA 1.281 12 residues pruned to eliminate duplicates Z: 12 14.506 1.761 0.378 0.852 1.000 0.636 CB 1.333 12 residues pruned to eliminate duplicates Z: 12 5.511 1.643 0.342 0.384 0.727 0.182 CB 1.171 12 residues pruned to eliminate duplicates Z: 6 8.982 1.790 0.824 0.808 0.800 0.200 CA 1.176 6 residues pruned to eliminate duplicates Z: 12 15.409 1.823 0.477 0.755 1.000 0.545 CB 1.375 11 residues pruned to eliminate duplicates Z: 11 16.605 1.861 0.508 0.828 1.000 0.600 N 1.408 13 residues pruned to eliminate duplicates Z: 12 13.443 1.761 0.372 0.825 1.000 0.545 CA 1.266 12 residues pruned to eliminate duplicates Z: 6 5.134 1.625 0.391 0.368 1.000 0.400 CA 1.170 6 residues pruned to eliminate duplicates Z: 10 4.987 1.774 0.252 0.395 0.667 0.111 CB 1.255 10 residues pruned to eliminate duplicates Z: 15 3.026 1.658 0.432 0.155 0.500 0.214 CB 1.041 15 residues pruned to eliminate duplicates Z: 9 2.808 1.786 0.498 0.134 0.500 0.000 N 1.171 15 residues pruned to eliminate duplicates Z: 7 4.590 1.585 0.226 0.418 1.000 0.500 CB 1.050 Z: 7 5.564 1.704 0.370 0.493 0.833 0.333 CB 1.175 12 residues pruned to eliminate duplicates Z: 15 8.930 1.785 0.377 0.604 0.714 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 11 10.377 2.063 0.589 0.472 0.700 0.400 CB 1.471 11 residues pruned to eliminate duplicates Z: 17 17.270 2.033 0.596 0.672 0.812 0.562 CA 1.398 17 residues pruned to eliminate duplicates Z: 12 13.898 1.954 0.660 0.709 0.818 0.636 CB 1.306 12 residues pruned to eliminate duplicates Z: 16 12.606 1.940 0.484 0.619 0.867 0.600 CB 1.166 16 residues pruned to eliminate duplicates Z: 16 14.969 2.009 0.462 0.598 0.867 0.467 CA 1.382 16 residues pruned to eliminate duplicates Z: 39 19.077 1.910 0.384 0.559 0.868 0.421 CB 1.273 41 residues pruned to eliminate duplicates Z: 12 23.292 2.088 0.697 0.796 1.000 0.636 CA 1.529 12 residues pruned to eliminate duplicates Z: 14 16.152 2.070 0.635 0.630 0.769 0.692 CA 1.522 14 residues pruned to eliminate duplicates Z: 20 17.798 1.960 0.707 0.639 0.789 0.474 CB 1.358 20 residues pruned to eliminate duplicates Z: 23 27.953 1.954 0.824 0.669 0.955 0.682 CA 1.498 23 residues pruned to eliminate duplicates Z: 24 26.099 2.012 0.649 0.672 0.913 0.478 CB 1.534 24 residues pruned to eliminate duplicates Z: 29 22.699 1.907 0.844 0.585 0.857 0.536 CB 1.312 29 residues pruned to eliminate duplicates Z: 23 26.381 1.998 0.776 0.750 0.955 0.727 CB 1.328 23 residues pruned to eliminate duplicates Z: 20 28.958 2.098 0.897 0.736 0.895 0.737 CA 1.509 20 residues pruned to eliminate duplicates Z: 37 20.474 1.945 0.572 0.535 0.806 0.472 CB 1.339 37 residues pruned to eliminate duplicates Z: 18 36.524 2.039 1.078 0.883 1.000 0.647 CA 1.512 39 residues pruned to eliminate duplicates Z: 17 33.373 2.126 1.018 0.866 0.938 0.500 CA 1.519 17 residues pruned to eliminate duplicates Z: 23 23.712 1.965 0.948 0.657 0.864 0.455 CB 1.322 23 residues pruned to eliminate duplicates Z: 10 12.715 2.066 0.706 0.533 0.889 0.333 CB 1.310 8 residues pruned to eliminate duplicates Z: 9 20.919 2.107 0.665 0.760 1.000 0.625 CB 1.672 9 residues pruned to eliminate duplicates Z: 24 9.788 1.881 0.293 0.348 0.870 0.478 CB 1.138 10 residues pruned to eliminate duplicates Z: 11 21.899 1.995 0.619 0.876 1.000 0.900 CB 1.558 11 residues pruned to eliminate duplicates Z: 10 19.155 1.987 0.727 0.787 1.000 0.667 CB 1.446 25 residues pruned to eliminate duplicates Z: 10 12.822 1.905 0.483 0.782 0.889 0.667 CA 1.328 10 residues pruned to eliminate duplicates Z: 15 13.856 2.021 0.736 0.531 0.857 0.643 CB 1.194 15 residues pruned to eliminate duplicates Z: 13 13.231 2.097 0.526 0.553 0.833 0.417 CB 1.359 13 residues pruned to eliminate duplicates Z: 8 3.852 1.735 0.403 0.223 0.714 0.571 CB 1.158 Z: 6 6.080 1.983 0.776 0.204 0.800 0.600 CB 1.371 7 residues pruned to eliminate duplicates Z: 7 6.341 1.896 0.737 0.288 0.833 0.500 CB 1.197 6 residues pruned to eliminate duplicates 6 1.341 1.329 0.141 0.551 0.800 0.600 CB 0.471 ? Z: 6 2.212 1.195 1.126 0.347 0.800 0.200 CB 0.575 6 residues pruned to eliminate duplicates Z: 9 3.865 1.763 0.313 0.184 0.625 0.125 CB 1.381 9 residues pruned to eliminate duplicates Z: 15 7.235 1.713 0.388 0.316 0.786 0.429 CB 1.268 15 residues pruned to eliminate duplicates Z: 12 8.478 1.860 0.406 0.302 0.909 0.455 CB 1.341 12 residues pruned to eliminate duplicates Z: 11 11.082 1.905 0.642 0.371 1.000 0.500 CB 1.287 13 residues pruned to eliminate duplicates Z: 8 8.059 1.918 0.593 0.403 0.857 0.429 CA 1.287 17 residues pruned to eliminate duplicates Z: 6 4.634 1.607 0.480 0.542 0.800 0.400 CA 1.045 6 residues pruned to eliminate duplicates Z: 23 18.349 1.875 0.365 0.740 0.909 0.682 CB 1.357 23 residues pruned to eliminate duplicates Z: 9 9.571 1.892 0.234 0.836 1.000 0.875 CB 1.085 15 residues pruned to eliminate duplicates Z: 17 18.062 2.111 0.044 0.944 0.938 0.938 CB 1.514 17 residues pruned to eliminate duplicates Z: 16 17.333 2.084 0.296 0.786 0.933 0.933 CB 1.380 16 residues pruned to eliminate duplicates Z: 20 14.992 2.004 0.363 0.691 0.895 0.737 CB 1.182 20 residues pruned to eliminate duplicates Z: 19 20.791 2.026 0.490 0.760 1.000 0.778 CB 1.288 16 residues pruned to eliminate duplicates Z: 17 28.411 2.094 0.802 0.897 0.938 0.688 CB 1.438 17 residues pruned to eliminate duplicates Z: 18 23.103 2.071 0.625 0.807 0.941 0.647 CB 1.353 18 residues pruned to eliminate duplicates Z: 18 24.351 2.056 0.682 0.855 0.882 0.588 CB 1.428 18 residues pruned to eliminate duplicates Z: 16 20.212 2.054 0.826 0.792 0.867 0.600 CB 1.242 16 residues pruned to eliminate duplicates Z: 13 28.477 2.214 0.825 0.854 1.000 1.000 CB 1.503 13 residues pruned to eliminate duplicates Z: 17 28.516 2.080 0.642 0.927 1.000 0.562 CB 1.463 17 residues pruned to eliminate duplicates Z: 17 29.682 2.102 0.879 0.913 0.938 0.688 CB 1.419 17 residues pruned to eliminate duplicates Z: 16 22.556 2.128 1.029 0.811 0.867 0.867 CB 1.187 16 residues pruned to eliminate duplicates Z: 17 21.258 1.990 1.058 0.822 0.812 0.688 CB 1.208 17 residues pruned to eliminate duplicates Z: 18 20.810 1.950 0.853 0.795 0.882 0.588 CB 1.223 18 residues pruned to eliminate duplicates Z: 18 28.149 2.017 1.044 0.917 1.000 0.588 CB 1.169 18 residues pruned to eliminate duplicates Z: 19 24.162 1.916 1.172 0.879 0.944 0.278 CB 1.051 18 residues pruned to eliminate duplicates Z: 17 25.576 2.109 0.902 0.907 0.938 0.625 CB 1.209 17 residues pruned to eliminate duplicates Z: 6 2.528 1.577 0.900 0.348 0.400 0.400 N 1.112 Z: 7 3.760 1.339 0.437 0.495 0.833 0.333 CB 0.962 284 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 6 E: 7 F: 6 G: 10 H: 6 I: 17 J: 9 K: 11 L: 18 M: 16 N: 9 O: 19 P: 30 Q: 20 R: 11 S: 18 T: 11 U: 10 V: 22 W: 7 CC for partial structure against native data = 23.73 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.446, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3155 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 598 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 13.276 1.759 0.682 0.829 0.769 0.538 CB 1.217 B: 12 13.849 1.905 0.449 0.778 0.818 0.545 N 1.447 C: 17 27.273 2.124 0.579 0.909 0.938 0.500 CB 1.539 D: 10 7.523 1.839 0.367 0.421 0.889 0.556 CB 1.218 E: 10 19.601 2.035 0.896 0.832 0.778 0.556 CB 1.635 F: 8 10.713 2.012 0.048 0.864 1.000 0.857 CB 1.409 G: 10 5.033 1.808 0.135 0.448 0.778 0.556 CB 1.109 10 residues pruned to eliminate duplicates H: 20 23.392 2.001 0.437 0.868 0.895 0.579 CB 1.525 17 residues pruned to eliminate duplicates I: 19 33.041 1.999 0.996 0.890 0.889 0.444 N 1.580 10 residues pruned to eliminate duplicates J: 17 33.993 2.122 0.865 0.902 0.938 0.562 CB 1.634 19 residues pruned to eliminate duplicates K: 20 8.334 1.667 0.465 0.299 0.895 0.421 CB 1.096 L: 17 21.582 2.086 0.575 0.877 0.938 0.562 CB 1.272 17 residues pruned to eliminate duplicates M: 14 19.505 1.851 0.610 0.871 0.923 0.615 CB 1.434 14 residues pruned to eliminate duplicates N: 18 32.034 2.031 0.829 0.856 0.941 0.706 CB 1.638 17 residues pruned to eliminate duplicates O: 6 12.357 1.929 0.590 0.859 1.000 0.800 C 1.326 6 residues pruned to eliminate duplicates P: 10 10.216 1.927 0.136 0.839 1.000 0.889 CB 1.161 Q: 8 8.423 1.981 0.037 0.870 1.000 1.000 CA 1.132 R: 7 7.145 1.835 0.502 0.885 1.000 1.000 CB 0.764 S: 18 31.377 2.047 0.840 0.859 0.882 0.647 CB 1.685 18 residues pruned to eliminate duplicates T: 12 11.620 1.738 0.200 0.907 1.000 0.909 CB 1.195 9 residues pruned to eliminate duplicates U: 10 12.567 1.878 0.447 0.762 1.000 0.556 N 1.221 8 residues pruned to eliminate duplicates V: 19 22.494 2.055 0.349 0.918 1.000 0.944 CA 1.349 W: 11 21.410 2.099 0.554 0.823 1.000 0.800 CB 1.568 12 residues pruned to eliminate duplicates X: 13 23.269 2.088 0.663 0.868 0.917 0.583 CA 1.542 13 residues pruned to eliminate duplicates Y: 13 15.374 1.867 0.840 0.824 1.000 0.583 CB 0.976 13 residues pruned to eliminate duplicates Z: 12 20.053 2.031 0.615 0.834 0.909 0.545 CA 1.520 13 residues pruned to eliminate duplicates Z: 17 26.149 2.139 0.425 0.925 0.938 0.625 CA 1.606 20 residues pruned to eliminate duplicates Z: 10 17.636 1.878 0.808 0.825 1.000 0.667 CB 1.307 Z: 9 6.113 1.600 0.124 0.741 0.875 0.750 CB 1.107 Z: 20 27.924 1.956 0.614 0.876 1.000 0.789 CB 1.475 20 residues pruned to eliminate duplicates Z: 20 21.343 1.942 0.552 0.888 0.947 0.737 CB 1.236 19 residues pruned to eliminate duplicates Z: 19 19.189 1.972 0.320 0.873 1.000 0.889 CA 1.265 19 residues pruned to eliminate duplicates Z: 12 17.647 1.922 0.591 0.781 1.000 0.636 CB 1.359 12 residues pruned to eliminate duplicates Z: 9 13.446 1.802 0.760 0.677 0.875 0.500 CB 1.456 9 residues pruned to eliminate duplicates Z: 14 12.788 1.851 0.335 0.466 1.000 0.769 N 1.486 20 residues pruned to eliminate duplicates Z: 11 17.176 2.036 0.356 0.888 1.000 1.000 CA 1.418 11 residues pruned to eliminate duplicates Z: 10 18.275 2.095 0.644 0.795 0.778 0.667 N 1.755 10 residues pruned to eliminate duplicates Z: 7 2.862 1.618 0.534 0.420 1.000 0.667 CB 0.512 Z: 8 16.152 1.875 0.707 0.858 1.000 0.571 CB 1.405 5 residues pruned to eliminate duplicates Z: 19 26.011 2.104 0.437 0.909 0.944 0.667 CB 1.524 18 residues pruned to eliminate duplicates Z: 18 35.718 2.071 0.913 0.919 1.000 0.824 CA 1.541 19 residues pruned to eliminate duplicates Z: 9 5.582 1.479 0.298 0.730 0.875 0.625 N 0.955 Z: 9 18.038 2.019 0.727 0.882 1.000 0.750 CB 1.324 10 residues pruned to eliminate duplicates Z: 19 24.845 2.078 0.355 0.914 1.000 0.889 CB 1.470 19 residues pruned to eliminate duplicates Z: 11 15.126 2.024 0.209 0.823 1.000 0.600 CB 1.478 11 residues pruned to eliminate duplicates Z: 12 10.034 1.732 0.529 0.580 0.909 0.636 CB 1.163 10 residues pruned to eliminate duplicates Z: 16 19.601 2.164 0.129 0.915 1.000 0.867 CB 1.463 16 residues pruned to eliminate duplicates Z: 19 31.030 2.022 0.882 0.888 0.889 0.556 N 1.557 19 residues pruned to eliminate duplicates Z: 13 13.901 1.941 0.275 0.865 0.917 0.833 CB 1.296 13 residues pruned to eliminate duplicates Z: 19 27.535 1.989 0.640 0.883 1.000 0.611 N 1.439 19 residues pruned to eliminate duplicates Z: 19 25.706 2.012 0.579 0.949 1.000 0.778 CA 1.317 19 residues pruned to eliminate duplicates Z: 12 5.990 1.770 0.202 0.403 0.909 0.455 CB 1.034 Z: 18 17.807 1.964 0.196 0.909 1.000 0.941 CA 1.305 18 residues pruned to eliminate duplicates Z: 15 31.352 2.129 0.862 0.911 1.000 0.357 CB 1.498 15 residues pruned to eliminate duplicates Z: 18 33.312 2.086 1.006 0.909 0.941 0.529 CB 1.456 17 residues pruned to eliminate duplicates Z: 8 17.183 2.104 0.825 0.864 0.857 0.571 CB 1.446 8 residues pruned to eliminate duplicates Z: 17 27.453 2.075 0.760 0.898 0.938 0.750 CA 1.434 17 residues pruned to eliminate duplicates Z: 7 2.799 1.859 0.412 0.839 1.000 0.833 CB 0.325 Z: 19 21.362 1.954 0.478 0.869 0.944 0.722 CB 1.349 18 residues pruned to eliminate duplicates Z: 8 12.717 2.054 0.161 0.891 1.000 0.857 CA 1.448 8 residues pruned to eliminate duplicates Z: 8 9.122 2.094 0.064 0.891 1.000 1.000 CB 1.113 8 residues pruned to eliminate duplicates Z: 9 9.956 1.976 0.237 0.823 0.875 0.750 CA 1.244 9 residues pruned to eliminate duplicates Z: 14 14.410 1.923 0.364 0.820 0.846 0.615 CA 1.364 Z: 12 15.715 1.756 0.772 0.810 0.909 0.727 CB 1.278 12 residues pruned to eliminate duplicates Z: 11 11.921 1.826 0.697 0.719 0.800 0.600 CB 1.248 11 residues pruned to eliminate duplicates Z: 19 21.533 2.112 0.263 0.904 0.889 0.722 CB 1.524 19 residues pruned to eliminate duplicates Z: 17 23.940 2.163 0.262 0.931 1.000 0.875 CB 1.531 19 residues pruned to eliminate duplicates Z: 19 25.956 2.075 0.618 0.880 0.944 0.722 CB 1.398 19 residues pruned to eliminate duplicates Z: 9 12.533 1.915 0.498 0.914 1.000 1.000 CB 1.093 9 residues pruned to eliminate duplicates Z: 9 11.334 1.876 0.405 0.891 1.000 0.875 CB 1.093 10 residues pruned to eliminate duplicates Z: 18 12.236 1.703 0.292 0.449 1.000 0.471 CB 1.420 13 residues pruned to eliminate duplicates Z: 11 23.675 2.026 0.870 0.773 1.000 0.700 CB 1.553 11 residues pruned to eliminate duplicates Z: 10 23.523 2.120 0.690 0.886 1.000 0.778 CA 1.579 10 residues pruned to eliminate duplicates Z: 13 7.659 1.726 0.593 0.360 0.833 0.667 CB 1.122 Z: 8 8.427 1.629 0.147 0.723 1.000 0.571 N 1.395 6 residues pruned to eliminate duplicates Z: 12 13.887 1.899 0.445 0.792 0.909 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 12 16.449 1.867 0.463 0.840 1.000 0.909 CA 1.354 12 residues pruned to eliminate duplicates Z: 18 34.480 2.109 0.961 0.900 0.941 0.706 CA 1.534 18 residues pruned to eliminate duplicates Z: 8 4.595 1.769 0.294 0.351 0.857 0.571 CB 1.040 Z: 10 7.222 1.740 0.361 0.465 0.778 0.556 CB 1.355 Z: 19 20.054 1.735 0.639 0.876 1.000 0.722 CA 1.208 14 residues pruned to eliminate duplicates Z: 7 4.852 1.501 0.758 0.367 0.833 0.667 CB 1.039 Z: 10 16.421 2.053 0.444 0.810 0.889 0.667 CB 1.586 10 residues pruned to eliminate duplicates Z: 11 15.370 1.823 0.250 0.846 1.000 0.800 CA 1.586 12 residues pruned to eliminate duplicates Z: 15 4.398 1.542 0.546 0.255 0.714 0.357 CB 0.915 15 residues pruned to eliminate duplicates Z: 18 33.735 2.054 0.937 0.929 0.941 0.471 N 1.529 19 residues pruned to eliminate duplicates Z: 16 20.030 2.070 0.540 0.816 0.933 0.667 CB 1.321 16 residues pruned to eliminate duplicates Z: 7 4.315 1.854 0.089 0.775 0.833 0.667 CB 0.821 7 residues pruned to eliminate duplicates Z: 16 19.761 1.913 0.506 0.848 1.000 0.867 CA 1.314 16 residues pruned to eliminate duplicates Z: 9 12.518 1.905 0.206 0.849 1.000 0.875 CA 1.428 9 residues pruned to eliminate duplicates Z: 6 9.077 1.754 0.893 0.846 1.000 0.800 CB 0.908 Z: 17 35.169 2.116 0.869 0.933 1.000 0.938 CB 1.552 17 residues pruned to eliminate duplicates Z: 10 3.250 1.580 0.202 0.269 0.778 0.444 CB 0.953 Z: 7 3.834 1.430 0.420 0.371 0.833 0.500 CA 1.062 Z: 9 3.506 1.582 0.582 0.303 0.625 0.375 CB 0.988 9 residues pruned to eliminate duplicates Z: 10 10.701 1.978 -0.018 0.882 1.000 0.778 CA 1.329 10 residues pruned to eliminate duplicates 6 1.784 1.435 0.338 0.467 0.400 0.400 N 1.074 ? Z: 8 8.802 1.832 0.363 0.783 0.857 0.857 CB 1.212 8 residues pruned to eliminate duplicates Z: 16 23.314 2.027 0.627 0.858 0.933 0.667 CA 1.440 16 residues pruned to eliminate duplicates Z: 11 8.180 1.679 0.376 0.833 1.000 0.600 CB 0.840 11 residues pruned to eliminate duplicates Z: 14 11.129 1.614 0.622 0.762 0.923 0.538 CB 1.012 14 residues pruned to eliminate duplicates Z: 6 6.395 1.688 0.697 0.544 1.000 0.600 N 0.957 7 residues pruned to eliminate duplicates Z: 19 29.520 1.981 1.016 0.864 0.778 0.500 CB 1.642 17 residues pruned to eliminate duplicates Z: 12 16.331 1.872 0.329 0.875 0.909 0.636 N 1.584 13 residues pruned to eliminate duplicates Z: 9 12.438 1.964 0.686 0.843 1.000 0.875 CB 0.989 9 residues pruned to eliminate duplicates Z: 7 9.312 1.978 0.374 0.568 0.833 0.500 CB 1.572 10 residues pruned to eliminate duplicates Z: 10 9.667 1.825 0.481 0.845 1.000 0.889 CB 0.886 9 residues pruned to eliminate duplicates Z: 14 6.730 1.762 0.136 0.483 0.923 0.538 CB 1.029 14 residues pruned to eliminate duplicates Z: 17 17.587 2.110 0.226 0.920 0.938 0.938 CB 1.277 17 residues pruned to eliminate duplicates Z: 20 20.503 2.023 0.409 0.895 1.000 0.737 CB 1.183 19 residues pruned to eliminate duplicates Z: 6 5.808 1.913 -0.044 0.688 1.000 0.800 CB 1.197 Z: 13 14.744 1.708 0.458 0.898 0.917 0.917 CA 1.334 13 residues pruned to eliminate duplicates Z: 8 6.623 2.003 0.113 0.405 0.857 0.429 CA 1.447 8 residues pruned to eliminate duplicates Z: 9 10.996 1.874 0.309 0.892 1.000 0.875 CB 1.138 Z: 11 5.184 1.498 0.393 0.376 0.900 0.500 CB 0.997 Z: 16 23.336 2.144 0.430 0.891 0.933 0.667 CB 1.514 16 residues pruned to eliminate duplicates Z: 11 2.583 1.604 0.360 0.240 0.500 0.300 CB 1.012 Z: 18 22.563 2.015 0.343 0.926 1.000 1.000 CA 1.418 18 residues pruned to eliminate duplicates Z: 11 12.571 1.722 0.572 0.917 0.900 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 6 4.276 1.463 0.296 0.725 0.800 0.400 N 1.029 Z: 13 6.781 1.777 0.550 0.305 0.667 0.333 CB 1.325 13 residues pruned to eliminate duplicates Z: 11 10.604 1.795 0.362 0.703 0.900 0.600 CA 1.266 11 residues pruned to eliminate duplicates Z: 11 18.524 2.017 1.147 0.777 0.800 0.400 CB 1.325 11 residues pruned to eliminate duplicates Z: 18 25.334 2.034 0.555 0.873 0.941 0.765 CB 1.503 18 residues pruned to eliminate duplicates Z: 9 7.864 1.547 0.479 0.494 1.000 0.625 CB 1.223 Z: 9 7.289 1.802 0.641 0.651 0.875 0.625 CB 0.865 Z: 9 14.711 1.964 0.825 0.813 1.000 0.625 CB 1.105 9 residues pruned to eliminate duplicates Z: 6 3.971 1.322 0.346 0.585 1.000 0.800 O 0.920 Z: 7 3.047 1.561 0.712 0.231 0.833 0.667 CB 0.765 10 residues pruned to eliminate duplicates Z: 11 18.869 2.032 0.583 0.871 0.900 0.800 CB 1.503 11 residues pruned to eliminate duplicates Z: 14 6.299 1.610 0.475 0.407 0.923 0.846 CB 0.879 13 residues pruned to eliminate duplicates Z: 9 2.808 1.472 0.195 0.333 0.750 0.250 CB 0.903 Z: 6 2.177 1.700 0.393 0.136 0.600 0.200 N 1.077 Z: 8 3.531 1.443 0.752 0.190 0.714 0.143 CB 1.072 Z: 19 19.180 2.018 0.145 0.913 1.000 0.833 CB 1.384 19 residues pruned to eliminate duplicates Z: 14 14.393 1.962 0.283 0.837 1.000 0.615 CB 1.186 14 residues pruned to eliminate duplicates Z: 9 3.945 1.485 0.570 0.407 0.625 0.625 CB 1.056 9 residues pruned to eliminate duplicates Z: 17 7.575 1.696 0.219 0.322 0.875 0.500 CB 1.275 17 residues pruned to eliminate duplicates Z: 16 33.399 2.126 1.015 0.904 0.933 0.600 CB 1.536 16 residues pruned to eliminate duplicates Z: 11 5.401 1.510 0.582 0.329 0.800 0.200 CB 1.078 Z: 18 28.854 2.020 0.892 0.877 0.824 0.529 CB 1.615 18 residues pruned to eliminate duplicates Z: 9 6.753 1.848 0.208 0.789 1.000 0.750 CB 0.830 10 residues pruned to eliminate duplicates Z: 13 8.702 1.799 0.860 0.367 0.667 0.500 CB 1.298 13 residues pruned to eliminate duplicates Z: 13 13.998 1.863 0.400 0.731 0.917 0.750 CA 1.374 13 residues pruned to eliminate duplicates Z: 8 4.635 1.846 -0.250 0.772 1.000 0.429 CB 0.995 8 residues pruned to eliminate duplicates Z: 12 22.808 1.861 0.623 0.936 1.000 0.727 CB 1.586 12 residues pruned to eliminate duplicates Z: 6 4.741 1.617 0.543 0.371 0.800 0.600 N 1.220 Z: 7 5.013 1.791 -0.202 0.835 1.000 0.833 CA 1.073 7 residues pruned to eliminate duplicates Z: 8 13.101 2.108 0.194 0.838 1.000 0.857 CA 1.470 8 residues pruned to eliminate duplicates Z: 9 10.289 1.944 0.379 0.706 0.875 0.375 CA 1.286 9 residues pruned to eliminate duplicates Z: 12 12.316 1.865 0.342 0.608 0.909 0.727 N 1.473 12 residues pruned to eliminate duplicates Z: 8 5.578 1.521 0.216 0.492 1.000 0.429 N 1.150 7 residues pruned to eliminate duplicates Z: 6 3.787 1.277 0.276 0.639 0.800 0.400 N 1.141 Z: 12 4.133 1.446 0.614 0.337 0.636 0.364 CB 1.003 7 residues pruned to eliminate duplicates Z: 10 16.881 1.920 0.452 0.849 1.000 0.778 CB 1.496 20 residues pruned to eliminate duplicates Z: 14 10.298 1.583 0.680 0.700 0.846 0.769 CB 1.058 14 residues pruned to eliminate duplicates Z: 9 4.174 1.484 0.423 0.262 0.750 0.500 CA 1.222 Z: 20 7.844 1.883 -0.074 0.395 0.789 0.211 CB 1.461 19 residues pruned to eliminate duplicates Z: 11 5.122 1.443 0.632 0.369 0.900 0.500 N 0.880 6 residues pruned to eliminate duplicates 6 1.174 1.123 0.032 0.431 0.800 0.600 N 0.609 ? Z: 16 12.614 1.842 0.201 0.833 1.000 0.867 CB 1.105 16 residues pruned to eliminate duplicates Z: 8 2.086 1.518 1.004 0.673 0.857 0.571 CB 0.258 Z: 21 18.985 2.004 0.285 0.878 1.000 0.900 CB 1.196 21 residues pruned to eliminate duplicates Z: 10 3.964 1.472 0.334 0.405 0.667 0.444 CB 1.115 10 residues pruned to eliminate duplicates Z: 6 2.833 1.665 0.072 0.732 0.800 0.600 CB 0.720 7 residues pruned to eliminate duplicates Z: 9 3.421 1.504 0.417 0.584 0.750 0.500 CB 0.698 7 1.836 1.184 0.199 0.267 0.667 0.333 CA 1.033 ? Z: 11 5.720 1.745 0.346 0.383 0.800 0.400 CB 1.091 11 residues pruned to eliminate duplicates Z: 6 4.956 1.664 0.456 0.467 0.800 0.600 N 1.182 Z: 8 5.246 1.449 0.223 0.560 0.857 0.714 CB 1.232 Z: 8 3.005 1.384 0.275 0.283 0.714 0.429 CA 1.151 6 1.273 1.380 0.173 0.687 0.800 0.600 CB 0.370 ? Z: 7 3.738 1.535 0.606 0.294 0.833 0.500 N 0.936 Z: 18 29.728 1.973 0.837 0.896 1.000 0.471 CB 1.425 19 residues pruned to eliminate duplicates Z: 7 4.197 1.400 0.788 0.475 0.667 0.500 N 1.053 Z: 7 2.005 1.361 0.333 0.356 0.667 0.333 C 0.790 Z: 7 5.087 1.732 0.690 0.439 0.833 0.500 CB 0.907 Z: 10 9.421 1.815 0.381 0.799 1.000 0.778 CB 0.965 9 residues pruned to eliminate duplicates Z: 13 4.527 1.740 0.102 0.240 0.750 0.333 N 1.229 Z: 12 15.723 1.889 0.394 0.825 1.000 0.636 CB 1.359 12 residues pruned to eliminate duplicates 6 1.719 1.630 -0.235 0.314 0.600 0.600 CB 1.262 ? Z: 15 6.768 1.551 0.532 0.409 0.786 0.714 CB 1.066 Z: 6 2.435 1.595 -0.151 0.469 0.800 0.400 CB 1.038 Z: 13 3.670 1.510 0.270 0.288 0.750 0.333 CB 0.935 Z: 6 3.682 1.687 0.385 0.834 0.600 0.600 CB 0.881 Z: 18 31.671 2.060 0.814 0.915 1.000 0.706 CA 1.453 18 residues pruned to eliminate duplicates Z: 9 2.080 1.393 0.321 0.062 0.625 0.250 N 1.136 Z: 14 16.221 1.802 0.706 0.808 0.846 0.615 CB 1.322 14 residues pruned to eliminate duplicates Z: 9 13.298 1.992 0.215 0.808 1.000 0.750 CB 1.485 9 residues pruned to eliminate duplicates Z: 11 6.924 1.341 0.718 0.493 0.900 0.400 CA 1.063 Z: 14 10.285 1.556 0.611 0.493 0.923 0.692 CB 1.242 14 residues pruned to eliminate duplicates Z: 9 11.853 1.888 0.789 0.798 0.875 0.625 CA 1.092 9 residues pruned to eliminate duplicates 6 0.996 1.194 0.269 0.347 0.600 0.000 CB 0.578 ? Z: 7 2.458 1.281 1.251 0.413 0.500 0.500 CB 0.762 Z: 8 4.147 1.624 0.679 0.385 0.714 0.571 CB 0.910 Z: 6 3.068 1.931 -0.012 0.731 0.800 0.800 CB 0.730 6 residues pruned to eliminate duplicates Z: 7 7.075 1.787 0.007 0.814 1.000 0.833 CA 1.222 7 residues pruned to eliminate duplicates Z: 13 4.854 1.497 0.260 0.412 0.917 0.667 CB 0.889 Z: 10 4.964 1.536 0.689 0.530 0.889 0.444 CB 0.697 Z: 7 2.759 1.406 0.377 0.566 0.833 0.333 CB 0.655 6 1.491 1.016 0.260 0.502 0.800 0.400 N 0.650 ? Z: 9 4.037 1.327 0.270 0.241 1.000 0.250 CB 1.143 9 residues pruned to eliminate duplicates Z: 8 4.422 1.507 0.803 0.461 0.714 0.571 CB 0.897 6 0.504 1.195 0.149 0.279 0.600 0.400 CA 0.351 ? Z: 21 7.127 1.762 0.302 0.281 0.800 0.400 CB 1.111 21 residues pruned to eliminate duplicates Z: 9 13.600 1.923 0.224 0.900 1.000 0.875 CA 1.459 9 residues pruned to eliminate duplicates 6 1.977 1.727 0.669 0.100 0.400 0.200 CA 1.278 ? 6 1.992 1.353 0.270 0.298 0.800 0.800 CB 0.812 ? Z: 8 8.472 1.648 0.070 0.881 1.000 0.714 N 1.316 Z: 8 8.409 1.792 0.342 0.746 1.000 0.857 CB 1.061 8 residues pruned to eliminate duplicates Z: 9 11.568 1.862 0.348 0.767 1.000 0.750 CA 1.286 9 residues pruned to eliminate duplicates 7 1.964 1.249 0.431 0.300 0.833 0.667 CB 0.673 ? 9 1.906 1.497 -0.122 0.369 0.625 0.500 N 0.943 ? Z: 9 13.762 1.879 0.530 0.896 1.000 0.625 CB 1.213 9 residues pruned to eliminate duplicates Z: 6 3.339 1.764 0.272 0.612 0.800 0.600 CB 0.748 6 residues pruned to eliminate duplicates Z: 8 2.794 1.453 0.235 0.298 0.714 0.571 CB 1.033 Z: 9 19.108 1.959 0.996 0.832 0.875 0.625 CA 1.482 9 residues pruned to eliminate duplicates Z: 7 3.650 1.395 0.267 0.401 1.000 0.667 CB 0.935 Z: 9 13.970 1.768 0.833 0.898 1.000 0.875 CB 1.091 9 residues pruned to eliminate duplicates Z: 12 6.743 1.719 0.425 0.500 0.818 0.727 CA 1.015 12 residues pruned to eliminate duplicates Z: 6 8.869 1.759 0.324 0.705 1.000 0.800 N 1.413 8 residues pruned to eliminate duplicates Z: 6 3.874 1.579 0.186 0.467 0.800 0.800 N 1.196 Z: 11 12.719 1.927 0.098 0.872 1.000 0.900 CA 1.385 11 residues pruned to eliminate duplicates Z: 6 3.691 1.631 0.344 0.300 0.800 0.600 CA 1.177 Z: 10 8.216 1.536 0.639 0.752 1.000 0.667 CB 0.869 Z: 6 2.092 0.795 0.453 0.752 1.000 0.800 CB 0.647 6 1.954 1.656 0.292 0.100 0.800 0.400 CB 0.851 ? Z: 6 7.760 1.799 0.502 0.730 1.000 1.000 CA 1.044 6 residues pruned to eliminate duplicates Z: 11 10.755 1.839 0.347 0.779 1.000 0.900 CB 1.073 10 residues pruned to eliminate duplicates 6 1.308 1.385 0.055 0.261 0.600 0.400 CA 0.876 ? Using tripeptides from previous cycle as seeds Z: 6 3.812 1.353 0.359 0.376 1.000 0.400 CA 1.058 7 1.961 1.142 0.425 0.335 0.667 0.333 CB 0.883 ? Z: 6 6.108 1.557 0.828 0.393 1.000 0.800 CA 1.075 5 residues pruned to eliminate duplicates Z: 7 3.298 1.089 0.850 0.437 0.833 0.500 N 0.856 Z: 7 4.978 1.678 0.655 0.654 0.833 0.500 N 0.761 7 residues pruned to eliminate duplicates Z: 13 4.641 1.520 0.619 0.305 0.833 0.417 N 0.812 13 residues pruned to eliminate duplicates Z: 7 6.858 1.643 0.795 0.749 1.000 0.667 N 0.760 6 residues pruned to eliminate duplicates Z: 7 6.413 1.609 1.017 0.815 1.000 0.667 N 0.614 7 residues pruned to eliminate duplicates Z: 6 7.587 1.697 0.637 0.764 1.000 0.600 N 0.967 6 residues pruned to eliminate duplicates Z: 13 5.062 1.456 0.515 0.325 0.833 0.250 CB 0.964 Z: 13 11.835 1.846 0.325 0.719 0.833 0.833 CA 1.376 13 residues pruned to eliminate duplicates Z: 9 9.873 2.112 0.329 0.644 0.750 0.625 CB 1.449 9 residues pruned to eliminate duplicates Z: 10 18.743 2.246 0.400 0.864 1.000 0.556 CB 1.458 10 residues pruned to eliminate duplicates Z: 11 16.864 2.121 0.712 0.787 0.900 0.500 CB 1.268 11 residues pruned to eliminate duplicates Z: 9 9.989 2.080 0.470 0.632 0.875 0.500 CB 1.167 9 residues pruned to eliminate duplicates Z: 18 13.952 1.880 0.662 0.472 0.824 0.529 CB 1.352 11 residues pruned to eliminate duplicates Z: 12 15.720 1.933 0.695 0.761 0.818 0.727 CB 1.403 12 residues pruned to eliminate duplicates Z: 12 13.725 1.964 0.635 0.677 0.909 0.636 CB 1.205 12 residues pruned to eliminate duplicates 7 1.141 1.692 0.497 0.199 0.833 0.667 CB 0.316 ? Z: 7 2.625 1.660 0.409 0.186 0.833 0.667 CB 0.801 Z: 6 6.592 2.213 -0.231 0.481 1.000 0.600 CB 1.767 5 residues pruned to eliminate duplicates Z: 13 12.326 1.884 0.070 0.750 1.000 0.833 CB 1.412 11 residues pruned to eliminate duplicates Z: 10 16.062 2.073 0.202 0.882 1.000 0.889 CB 1.555 10 residues pruned to eliminate duplicates Z: 12 10.344 2.111 0.281 0.400 0.909 0.364 CB 1.410 12 residues pruned to eliminate duplicates Z: 11 14.985 1.837 0.309 0.891 1.000 0.900 CA 1.416 11 residues pruned to eliminate duplicates Z: 12 11.069 2.044 0.484 0.398 0.909 0.455 CB 1.348 12 residues pruned to eliminate duplicates Z: 18 10.801 1.843 0.230 0.617 0.824 0.471 CB 1.257 18 residues pruned to eliminate duplicates Z: 16 11.037 1.813 0.248 0.531 0.933 0.600 N 1.308 16 residues pruned to eliminate duplicates Z: 21 11.971 1.887 0.385 0.433 0.900 0.450 CB 1.219 21 residues pruned to eliminate duplicates Z: 18 11.531 1.868 0.340 0.531 0.765 0.471 CB 1.417 18 residues pruned to eliminate duplicates Z: 11 9.383 1.657 0.602 0.765 0.800 0.800 CA 1.105 11 residues pruned to eliminate duplicates Z: 10 12.054 1.748 0.732 0.782 0.889 0.778 CA 1.165 10 residues pruned to eliminate duplicates Z: 9 10.780 1.825 0.984 0.705 0.750 0.750 CB 1.164 9 residues pruned to eliminate duplicates Z: 9 11.861 1.807 0.739 0.762 0.875 0.500 CB 1.208 9 residues pruned to eliminate duplicates Z: 9 10.538 1.753 0.547 0.718 0.875 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 9 9.938 1.805 0.376 0.686 0.875 0.625 CB 1.363 9 residues pruned to eliminate duplicates Z: 10 8.901 1.860 0.463 0.603 0.778 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 13 10.342 1.628 0.777 0.582 0.833 0.500 CB 1.145 13 residues pruned to eliminate duplicates Z: 12 11.629 1.771 0.616 0.468 0.909 0.727 CB 1.392 12 residues pruned to eliminate duplicates Z: 12 9.280 1.796 0.422 0.466 0.909 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 16 11.684 1.841 0.200 0.476 0.933 0.600 CA 1.498 16 residues pruned to eliminate duplicates Z: 15 10.934 1.866 0.290 0.429 0.929 0.571 CB 1.407 15 residues pruned to eliminate duplicates Z: 16 10.043 1.777 0.340 0.379 0.933 0.533 CB 1.328 22 residues pruned to eliminate duplicates Z: 8 22.202 2.132 0.831 0.883 1.000 1.000 CB 1.554 8 residues pruned to eliminate duplicates Z: 14 18.638 1.783 1.038 0.850 0.769 0.538 CA 1.370 14 residues pruned to eliminate duplicates Z: 14 12.669 1.749 0.675 0.531 0.846 0.462 CB 1.375 14 residues pruned to eliminate duplicates Z: 9 18.448 2.019 0.863 0.831 0.875 0.750 CA 1.489 9 residues pruned to eliminate duplicates Z: 8 19.126 2.116 0.533 0.862 1.000 0.857 CB 1.635 8 residues pruned to eliminate duplicates Z: 14 12.926 1.756 0.722 0.638 0.923 0.462 CB 1.129 14 residues pruned to eliminate duplicates Z: 11 11.052 1.924 0.455 0.674 0.800 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 12 16.047 1.974 0.306 0.841 0.909 0.727 CB 1.540 12 residues pruned to eliminate duplicates Z: 21 17.119 1.783 0.268 0.722 1.000 0.600 CB 1.386 14 residues pruned to eliminate duplicates Z: 14 10.252 1.764 0.169 0.841 0.846 0.769 CA 1.215 14 residues pruned to eliminate duplicates Z: 13 6.048 1.534 0.638 0.283 0.833 0.417 CB 1.064 13 residues pruned to eliminate duplicates Z: 12 3.772 1.552 0.592 0.397 0.636 0.455 CB 0.806 12 residues pruned to eliminate duplicates Z: 12 2.895 1.519 0.523 0.377 0.636 0.455 CB 0.676 12 residues pruned to eliminate duplicates Z: 9 5.694 1.662 0.598 0.467 0.750 0.375 CB 1.045 9 residues pruned to eliminate duplicates Z: 10 9.392 1.889 0.283 0.767 0.889 0.778 CA 1.147 10 residues pruned to eliminate duplicates Z: 10 10.411 1.892 0.425 0.733 0.889 0.778 CA 1.174 10 residues pruned to eliminate duplicates Z: 11 10.634 1.822 0.675 0.582 0.900 0.500 CB 1.132 11 residues pruned to eliminate duplicates Z: 12 7.823 1.740 0.476 0.730 0.818 0.818 CB 0.912 12 residues pruned to eliminate duplicates Z: 10 11.856 1.861 0.693 0.616 0.889 0.556 CA 1.264 11 residues pruned to eliminate duplicates Z: 8 16.859 1.993 1.026 0.904 0.857 0.571 CB 1.312 9 residues pruned to eliminate duplicates Z: 9 14.894 1.918 1.054 0.868 0.875 0.750 CB 1.117 9 residues pruned to eliminate duplicates Z: 10 12.506 1.851 0.842 0.773 0.778 0.111 CA 1.235 9 residues pruned to eliminate duplicates Z: 6 9.932 1.883 0.862 0.789 0.800 0.000 CA 1.228 6 residues pruned to eliminate duplicates Z: 13 10.549 1.765 0.530 0.489 0.917 0.250 CB 1.244 9 residues pruned to eliminate duplicates Z: 7 6.622 1.894 0.071 0.844 1.000 0.667 CB 0.992 7 residues pruned to eliminate duplicates Z: 8 5.933 1.828 0.069 0.713 1.000 0.714 CB 0.946 8 residues pruned to eliminate duplicates Z: 6 7.197 1.943 -0.045 0.823 1.000 0.800 CB 1.311 6 residues pruned to eliminate duplicates Z: 10 6.158 1.753 0.182 0.623 1.000 0.556 CB 0.882 10 residues pruned to eliminate duplicates Z: 14 5.856 1.529 0.345 0.420 0.846 0.308 CB 1.015 16 residues pruned to eliminate duplicates Z: 9 9.688 1.888 0.482 0.623 1.000 0.750 CB 1.090 10 residues pruned to eliminate duplicates Z: 10 7.590 1.677 0.536 0.591 1.000 0.444 CB 0.901 10 residues pruned to eliminate duplicates Z: 10 10.190 1.611 0.499 0.663 1.000 0.667 N 1.208 9 residues pruned to eliminate duplicates Z: 7 10.759 1.942 0.372 0.785 1.000 0.333 N 1.283 7 residues pruned to eliminate duplicates Z: 18 20.517 1.972 0.586 0.850 0.765 0.529 CB 1.540 18 residues pruned to eliminate duplicates Z: 31 22.716 1.841 0.652 0.622 0.867 0.433 N 1.403 31 residues pruned to eliminate duplicates Z: 19 28.527 2.084 0.870 0.762 0.889 0.611 CB 1.538 19 residues pruned to eliminate duplicates Z: 16 8.995 1.885 0.726 0.471 0.733 0.267 N 1.003 16 residues pruned to eliminate duplicates Z: 26 14.971 1.743 0.703 0.439 0.840 0.320 N 1.279 26 residues pruned to eliminate duplicates Z: 19 28.964 2.027 0.773 0.835 0.944 0.611 CB 1.507 19 residues pruned to eliminate duplicates Z: 16 33.872 2.158 0.880 0.903 0.933 0.533 CB 1.647 16 residues pruned to eliminate duplicates Z: 18 27.459 2.045 0.670 0.816 0.882 0.529 N 1.679 18 residues pruned to eliminate duplicates Z: 18 33.971 2.068 0.941 0.847 0.941 0.471 N 1.619 18 residues pruned to eliminate duplicates Z: 17 37.701 2.143 1.005 0.815 1.000 0.438 CB 1.668 19 residues pruned to eliminate duplicates Z: 19 30.747 2.079 0.850 0.888 0.833 0.500 CB 1.629 19 residues pruned to eliminate duplicates Z: 20 26.416 2.039 0.967 0.752 0.842 0.421 N 1.433 20 residues pruned to eliminate duplicates Z: 20 28.929 1.996 1.051 0.793 0.895 0.421 N 1.402 20 residues pruned to eliminate duplicates Z: 21 28.557 2.033 1.048 0.735 0.850 0.550 N 1.461 21 residues pruned to eliminate duplicates Z: 29 22.690 1.874 0.853 0.599 0.857 0.536 CB 1.312 29 residues pruned to eliminate duplicates Z: 16 8.451 2.017 -0.119 0.494 0.933 0.467 CB 1.323 16 residues pruned to eliminate duplicates Z: 8 4.146 1.991 0.040 0.437 0.571 0.571 N 1.413 8 residues pruned to eliminate duplicates Z: 12 5.700 1.916 0.093 0.364 0.727 0.364 N 1.305 12 residues pruned to eliminate duplicates Z: 17 7.670 2.024 -0.055 0.425 0.750 0.500 CB 1.444 17 residues pruned to eliminate duplicates Z: 17 10.333 2.013 0.221 0.437 0.812 0.500 CB 1.380 17 residues pruned to eliminate duplicates Z: 16 6.750 1.935 -0.003 0.513 0.867 0.600 CB 1.029 16 residues pruned to eliminate duplicates Z: 16 8.321 1.998 0.030 0.475 0.867 0.467 CB 1.235 16 residues pruned to eliminate duplicates Z: 16 7.510 2.075 -0.117 0.464 0.800 0.400 CB 1.372 16 residues pruned to eliminate duplicates Z: 17 6.647 1.958 -0.008 0.450 0.812 0.438 CB 1.108 17 residues pruned to eliminate duplicates Z: 19 10.692 1.957 0.201 0.460 0.889 0.556 CB 1.257 19 residues pruned to eliminate duplicates Z: 18 8.311 1.941 0.024 0.474 0.882 0.471 CB 1.180 18 residues pruned to eliminate duplicates Z: 20 9.523 1.894 0.091 0.448 0.895 0.368 CB 1.246 21 residues pruned to eliminate duplicates Z: 6 2.553 1.336 0.626 0.362 1.000 0.400 CB 0.610 6 residues pruned to eliminate duplicates Z: 27 9.886 1.914 0.131 0.408 0.846 0.423 CB 1.166 27 residues pruned to eliminate duplicates Z: 6 3.339 1.827 0.205 0.537 0.800 0.400 CB 0.818 6 residues pruned to eliminate duplicates Z: 13 7.735 1.752 0.545 0.449 0.917 0.583 CB 0.948 20 residues pruned to eliminate duplicates Z: 6 5.595 1.571 0.585 0.360 1.000 0.800 N 1.169 6 residues pruned to eliminate duplicates Z: 17 6.076 1.745 0.262 0.355 0.938 0.438 CB 0.860 18 residues pruned to eliminate duplicates 6 1.989 1.192 0.627 0.352 0.800 0.400 CA 0.673 ? Z: 20 19.637 1.908 0.611 0.663 0.947 0.632 CB 1.331 19 residues pruned to eliminate duplicates Z: 18 17.418 1.892 0.501 0.712 1.000 0.588 CB 1.227 18 residues pruned to eliminate duplicates Z: 19 14.446 1.857 0.579 0.509 0.778 0.389 CB 1.479 19 residues pruned to eliminate duplicates Z: 16 23.990 1.999 0.665 0.844 1.000 0.867 CA 1.385 17 residues pruned to eliminate duplicates Z: 16 12.687 1.494 0.608 0.802 0.933 0.667 CA 1.122 16 residues pruned to eliminate duplicates Z: 18 16.737 1.885 0.575 0.632 0.941 0.647 CA 1.283 17 residues pruned to eliminate duplicates Z: 17 18.662 1.901 0.490 0.828 1.000 0.625 CA 1.240 17 residues pruned to eliminate duplicates Z: 17 15.316 1.912 0.560 0.535 0.875 0.500 CA 1.418 17 residues pruned to eliminate duplicates Z: 17 15.403 1.848 0.601 0.521 0.938 0.562 CA 1.360 17 residues pruned to eliminate duplicates Z: 20 12.953 1.831 0.570 0.478 0.789 0.421 CA 1.339 20 residues pruned to eliminate duplicates Z: 20 18.265 1.933 0.611 0.695 0.895 0.632 CA 1.259 20 residues pruned to eliminate duplicates Z: 21 18.694 1.904 0.594 0.680 0.850 0.600 CB 1.373 21 residues pruned to eliminate duplicates Z: 19 19.155 1.952 0.753 0.744 0.778 0.444 CA 1.364 19 residues pruned to eliminate duplicates Z: 20 18.723 1.928 0.672 0.652 0.842 0.474 CA 1.373 20 residues pruned to eliminate duplicates Z: 14 16.857 1.869 0.489 0.706 0.923 0.692 CA 1.509 14 residues pruned to eliminate duplicates Z: 17 13.588 1.897 0.603 0.501 0.750 0.500 CA 1.488 17 residues pruned to eliminate duplicates Z: 6 5.166 1.526 0.819 0.370 0.800 0.200 CB 1.196 Z: 10 13.297 1.959 0.174 0.802 1.000 0.444 CA 1.480 9 residues pruned to eliminate duplicates Z: 11 13.142 1.899 0.350 0.854 0.900 0.600 CA 1.330 11 residues pruned to eliminate duplicates Z: 7 9.104 2.116 0.101 0.671 0.833 0.333 CA 1.635 7 residues pruned to eliminate duplicates Z: 10 6.705 1.838 0.374 0.629 0.889 0.333 CA 0.882 10 residues pruned to eliminate duplicates Z: 8 8.757 2.058 0.476 0.634 0.714 0.571 CA 1.345 8 residues pruned to eliminate duplicates Z: 10 9.378 1.975 0.505 0.651 0.667 0.333 CA 1.371 10 residues pruned to eliminate duplicates Z: 13 11.721 1.830 0.544 0.621 0.833 0.417 CA 1.281 13 residues pruned to eliminate duplicates Z: 13 9.608 1.755 0.205 0.585 0.917 0.167 CB 1.319 13 residues pruned to eliminate duplicates Z: 12 12.676 1.849 0.443 0.715 1.000 0.818 CA 1.179 11 residues pruned to eliminate duplicates Z: 9 14.375 2.049 0.390 0.766 0.875 0.750 CA 1.611 9 residues pruned to eliminate duplicates Z: 21 25.273 2.029 0.520 0.784 1.000 0.700 CA 1.427 21 residues pruned to eliminate duplicates Z: 15 15.557 1.948 0.479 0.654 0.929 0.643 CB 1.347 15 residues pruned to eliminate duplicates Z: 19 31.311 2.104 0.838 0.866 0.944 0.778 CB 1.479 19 residues pruned to eliminate duplicates Z: 12 11.952 1.968 0.464 0.561 0.818 0.182 CB 1.440 12 residues pruned to eliminate duplicates Z: 15 20.315 1.936 0.780 0.722 0.929 0.429 CB 1.389 15 residues pruned to eliminate duplicates Z: 19 29.659 2.100 0.837 0.857 0.944 0.667 CB 1.414 19 residues pruned to eliminate duplicates Z: 16 14.520 1.948 0.685 0.621 0.733 0.333 CB 1.390 16 residues pruned to eliminate duplicates Z: 19 28.773 2.054 0.724 0.878 0.944 0.611 CB 1.471 19 residues pruned to eliminate duplicates Z: 20 26.935 2.060 0.756 0.779 0.947 0.737 CB 1.409 20 residues pruned to eliminate duplicates Z: 20 27.264 1.953 0.913 0.799 0.947 0.526 CB 1.361 20 residues pruned to eliminate duplicates Z: 24 21.899 1.914 0.687 0.704 0.870 0.609 CB 1.350 24 residues pruned to eliminate duplicates Z: 18 34.868 2.119 0.993 0.866 0.941 0.765 CB 1.557 18 residues pruned to eliminate duplicates Z: 18 34.459 2.118 0.908 0.873 0.941 0.765 CB 1.602 18 residues pruned to eliminate duplicates Z: 18 29.299 2.096 0.869 0.886 0.882 0.588 CB 1.484 18 residues pruned to eliminate duplicates Z: 21 25.792 2.021 0.925 0.737 0.900 0.500 CB 1.332 21 residues pruned to eliminate duplicates Z: 8 15.996 2.079 0.624 0.846 0.857 0.571 CA 1.551 8 residues pruned to eliminate duplicates Z: 20 7.367 1.825 0.323 0.358 0.789 0.474 CB 1.034 20 residues pruned to eliminate duplicates Z: 14 9.192 1.983 0.390 0.439 0.846 0.385 CB 1.164 14 residues pruned to eliminate duplicates Z: 15 9.460 1.970 0.632 0.434 0.714 0.571 CB 1.180 15 residues pruned to eliminate duplicates Z: 11 11.562 2.074 0.510 0.549 0.800 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 11 14.905 2.031 0.799 0.674 0.900 0.700 CB 1.221 20 residues pruned to eliminate duplicates Z: 16 10.635 1.618 0.753 0.643 0.733 0.467 CA 1.155 16 residues pruned to eliminate duplicates Z: 15 13.972 1.957 0.511 0.598 0.929 0.643 CB 1.239 10 residues pruned to eliminate duplicates Z: 12 16.070 1.757 0.896 0.834 0.909 0.818 CB 1.200 11 residues pruned to eliminate duplicates Z: 7 3.820 1.668 0.166 0.244 1.000 0.167 CB 1.077 7 residues pruned to eliminate duplicates Z: 11 11.817 2.011 0.315 0.481 1.000 0.500 CA 1.440 13 residues pruned to eliminate duplicates Z: 9 7.580 1.557 0.467 0.496 1.000 0.500 CB 1.178 9 residues pruned to eliminate duplicates Z: 13 8.290 1.783 0.320 0.335 0.917 0.417 CA 1.330 13 residues pruned to eliminate duplicates Z: 19 17.964 2.078 0.288 0.689 0.889 0.556 CB 1.497 20 residues pruned to eliminate duplicates Z: 20 20.947 2.028 0.337 0.810 0.947 0.737 CB 1.428 20 residues pruned to eliminate duplicates Z: 21 19.336 2.032 0.282 0.770 0.950 0.650 CB 1.376 21 residues pruned to eliminate duplicates Z: 24 15.984 2.002 0.211 0.615 0.913 0.609 CB 1.351 24 residues pruned to eliminate duplicates Z: 19 21.156 2.097 0.252 0.927 1.000 0.722 CB 1.330 19 residues pruned to eliminate duplicates Z: 24 21.679 2.016 0.492 0.744 0.913 0.652 CB 1.323 24 residues pruned to eliminate duplicates Z: 25 18.837 1.988 0.416 0.693 0.917 0.583 CB 1.249 25 residues pruned to eliminate duplicates Z: 21 22.993 2.067 0.600 0.770 1.000 0.700 CB 1.223 21 residues pruned to eliminate duplicates Z: 25 23.068 1.927 0.709 0.705 0.917 0.500 CB 1.294 27 residues pruned to eliminate duplicates Z: 19 21.310 2.034 0.661 0.899 0.833 0.556 CB 1.275 19 residues pruned to eliminate duplicates Z: 22 27.752 2.072 0.576 0.747 1.000 0.476 CB 1.487 22 residues pruned to eliminate duplicates Z: 20 24.615 1.979 0.748 0.869 0.947 0.632 CB 1.259 20 residues pruned to eliminate duplicates Z: 17 25.062 2.135 0.880 0.897 0.875 0.688 CB 1.276 17 residues pruned to eliminate duplicates Z: 21 23.156 2.072 0.654 0.676 0.950 0.500 CB 1.353 21 residues pruned to eliminate duplicates Z: 20 25.849 2.032 0.715 0.849 0.947 0.474 CB 1.331 19 residues pruned to eliminate duplicates Z: 17 30.444 2.088 0.973 0.916 1.000 0.500 CB 1.305 17 residues pruned to eliminate duplicates Z: 18 28.225 2.069 0.964 0.818 0.941 0.471 CB 1.358 18 residues pruned to eliminate duplicates Z: 21 25.257 1.977 0.778 0.822 0.950 0.800 CB 1.279 21 residues pruned to eliminate duplicates Z: 25 29.157 1.959 0.887 0.758 1.000 0.500 CB 1.280 24 residues pruned to eliminate duplicates Z: 14 31.070 2.053 1.364 0.917 1.000 0.538 CB 1.253 15 residues pruned to eliminate duplicates 268 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 6 D: 9 E: 6 F: 11 G: 7 H: 13 I: 10 J: 21 K: 14 L: 9 M: 18 N: 19 O: 7 P: 20 Q: 12 R: 18 S: 16 T: 10 U: 24 CC for partial structure against native data = 22.85 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.446, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3167 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 595 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.690 2.018 0.808 0.830 0.889 0.778 CB 1.058 B: 20 30.295 2.024 0.772 0.874 0.947 0.684 CB 1.488 C: 19 8.590 1.741 0.498 0.343 0.722 0.611 CB 1.274 D: 19 32.737 2.066 0.821 0.856 0.944 0.611 CB 1.601 20 residues pruned to eliminate duplicates E: 17 23.937 2.082 0.833 0.898 0.875 0.750 CB 1.282 F: 9 14.147 1.936 0.639 0.783 0.875 0.625 CA 1.404 G: 9 15.000 1.968 0.606 0.881 1.000 0.750 CA 1.215 9 residues pruned to eliminate duplicates H: 18 37.492 2.053 0.932 0.934 1.000 0.941 N 1.599 19 residues pruned to eliminate duplicates I: 9 14.604 1.781 0.383 0.807 1.000 0.750 CB 1.604 9 residues pruned to eliminate duplicates J: 13 7.472 1.748 0.257 0.436 0.917 0.583 CB 1.143 13 residues pruned to eliminate duplicates K: 19 22.229 2.031 0.177 0.931 1.000 0.944 CB 1.531 17 residues pruned to eliminate duplicates L: 15 36.862 2.158 1.067 0.945 1.000 0.571 CB 1.528 M: 19 18.237 1.845 0.491 0.832 0.889 0.833 CB 1.319 N: 15 18.859 2.150 0.219 0.913 0.929 0.786 CA 1.466 13 residues pruned to eliminate duplicates O: 9 18.656 2.055 0.728 0.892 1.000 0.500 CA 1.334 P: 18 23.942 1.970 0.923 0.897 0.941 0.471 CB 1.166 18 residues pruned to eliminate duplicates Q: 10 15.908 2.023 0.908 0.804 0.889 0.778 CB 1.185 10 residues pruned to eliminate duplicates R: 14 14.440 1.772 0.745 0.758 0.769 0.615 CB 1.339 S: 6 7.347 1.779 0.397 0.833 0.800 0.400 C 1.240 6 residues pruned to eliminate duplicates T: 14 27.046 2.158 0.878 0.892 0.923 0.615 CB 1.441 14 residues pruned to eliminate duplicates U: 11 9.964 1.831 0.183 0.898 1.000 0.900 CB 1.041 V: 15 13.744 1.592 0.703 0.748 0.857 0.571 CB 1.266 14 residues pruned to eliminate duplicates W: 19 28.620 2.017 0.954 0.882 0.889 0.611 CB 1.393 17 residues pruned to eliminate duplicates X: 10 11.503 1.883 0.288 0.751 1.000 0.667 CA 1.263 Y: 11 15.351 1.869 0.813 0.869 1.000 0.700 CB 1.046 11 residues pruned to eliminate duplicates Z: 20 22.091 2.030 0.304 0.882 0.947 0.737 CB 1.462 20 residues pruned to eliminate duplicates Z: 14 14.617 1.795 0.320 0.740 0.846 0.615 CA 1.630 15 residues pruned to eliminate duplicates Z: 9 11.004 1.953 0.045 0.874 1.000 0.875 CB 1.388 Z: 6 5.491 1.867 0.198 0.804 0.800 0.800 CB 1.053 Z: 20 34.483 2.018 0.677 0.931 1.000 0.684 CB 1.634 20 residues pruned to eliminate duplicates Z: 8 4.910 1.888 -0.023 0.394 0.857 0.429 CB 1.313 Z: 6 2.485 1.443 0.739 0.299 0.600 0.400 CB 0.923 Z: 17 28.333 2.178 0.502 0.917 1.000 0.688 CA 1.528 17 residues pruned to eliminate duplicates Z: 18 23.093 2.122 0.248 0.935 1.000 0.941 CA 1.473 18 residues pruned to eliminate duplicates Z: 13 18.799 1.904 0.332 0.867 1.000 0.667 CB 1.566 14 residues pruned to eliminate duplicates Z: 7 12.580 1.957 0.170 0.883 1.000 0.833 N 1.622 7 residues pruned to eliminate duplicates Z: 18 39.584 2.041 1.030 0.907 1.000 0.647 CB 1.647 19 residues pruned to eliminate duplicates Z: 15 25.594 2.159 0.710 0.891 0.929 0.714 CB 1.434 15 residues pruned to eliminate duplicates Z: 12 13.567 1.888 0.365 0.853 0.909 0.727 CA 1.291 10 residues pruned to eliminate duplicates Z: 9 4.815 1.841 0.071 0.844 0.875 0.625 CA 0.734 9 residues pruned to eliminate duplicates Z: 18 25.079 2.056 0.823 0.890 0.941 0.529 CB 1.240 18 residues pruned to eliminate duplicates Z: 6 4.978 1.777 0.315 0.616 1.000 0.600 N 0.854 Z: 7 5.828 1.730 0.856 0.754 0.667 0.500 N 0.886 6 residues pruned to eliminate duplicates Z: 7 6.894 1.923 0.052 0.639 0.833 0.833 CB 1.465 Z: 11 9.225 1.865 0.091 0.908 1.000 1.000 CB 1.018 11 residues pruned to eliminate duplicates Z: 18 31.207 2.095 0.986 0.928 1.000 0.588 CB 1.274 18 residues pruned to eliminate duplicates Z: 8 5.668 1.885 0.064 0.561 0.714 0.571 CB 1.410 7 residues pruned to eliminate duplicates Z: 17 30.336 2.040 0.885 0.894 1.000 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 8 10.674 1.929 0.278 0.891 1.000 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 6.866 1.831 0.313 0.852 1.000 0.571 CB 0.798 7 residues pruned to eliminate duplicates Z: 17 15.685 1.990 0.435 0.779 0.812 0.625 CB 1.321 17 residues pruned to eliminate duplicates Z: 21 20.368 1.904 0.475 0.860 0.950 0.750 CB 1.255 21 residues pruned to eliminate duplicates Z: 11 9.381 1.755 0.278 0.833 1.000 0.900 CB 0.992 11 residues pruned to eliminate duplicates Z: 17 21.678 2.212 0.140 0.947 1.000 1.000 CA 1.484 17 residues pruned to eliminate duplicates Z: 10 4.088 1.691 0.528 0.274 0.778 0.444 CB 0.875 Z: 18 40.301 2.098 1.014 0.929 1.000 0.647 CB 1.619 18 residues pruned to eliminate duplicates Z: 10 8.887 1.806 0.276 0.886 1.000 0.889 CB 0.927 10 residues pruned to eliminate duplicates Z: 7 9.808 1.992 0.137 0.833 1.000 0.833 CB 1.327 7 residues pruned to eliminate duplicates Z: 11 7.853 1.833 0.309 0.822 0.900 0.600 CB 0.870 11 residues pruned to eliminate duplicates Z: 17 29.094 2.191 0.491 0.939 1.000 0.875 CB 1.547 17 residues pruned to eliminate duplicates Z: 15 20.054 1.919 0.445 0.896 1.000 0.786 CB 1.385 14 residues pruned to eliminate duplicates Z: 11 17.547 2.022 0.682 0.723 1.000 0.400 CA 1.334 12 residues pruned to eliminate duplicates Z: 10 8.947 1.914 0.207 0.582 0.889 0.778 CB 1.342 10 residues pruned to eliminate duplicates Z: 17 22.527 2.116 0.263 0.912 0.938 0.812 CB 1.592 17 residues pruned to eliminate duplicates Z: 18 28.478 2.003 0.693 0.932 1.000 0.882 CB 1.423 18 residues pruned to eliminate duplicates Z: 8 16.820 2.090 0.421 0.875 1.000 0.714 CB 1.557 8 residues pruned to eliminate duplicates Z: 17 33.356 2.057 1.107 0.901 0.938 0.688 N 1.465 17 residues pruned to eliminate duplicates Z: 16 35.620 2.213 0.812 0.934 1.000 0.867 CA 1.599 17 residues pruned to eliminate duplicates Z: 16 36.979 2.136 1.075 0.921 1.000 0.467 CB 1.516 16 residues pruned to eliminate duplicates Z: 10 6.284 1.571 0.280 0.668 0.778 0.444 CB 1.146 6 residues pruned to eliminate duplicates Z: 20 23.041 1.992 0.604 0.864 0.947 0.737 CB 1.281 20 residues pruned to eliminate duplicates Z: 7 6.132 1.945 0.044 0.403 0.833 0.167 N 1.638 Z: 8 5.854 1.808 0.346 0.418 1.000 0.857 CB 0.990 Z: 19 35.082 1.996 1.089 0.875 0.944 0.444 CB 1.526 18 residues pruned to eliminate duplicates Z: 9 2.799 1.474 0.461 0.310 0.750 0.250 CB 0.756 Z: 18 25.785 2.053 0.542 0.912 0.941 0.529 CA 1.487 18 residues pruned to eliminate duplicates 6 1.286 1.826 0.503 0.820 1.000 0.800 CB 0.159 ? Z: 6 2.346 1.550 0.194 0.443 0.600 0.600 O 1.001 6 1.971 1.361 0.378 0.331 0.600 0.400 O 0.943 ? Z: 11 10.199 1.880 0.230 0.882 0.900 0.900 CB 1.121 11 residues pruned to eliminate duplicates Z: 17 23.122 2.080 0.454 0.904 1.000 0.875 CB 1.362 17 residues pruned to eliminate duplicates Z: 6 2.337 1.557 0.367 0.282 0.800 0.600 CB 0.786 Z: 10 14.541 1.960 0.689 0.875 0.889 0.667 CB 1.198 10 residues pruned to eliminate duplicates Z: 18 31.175 1.983 1.138 0.915 1.000 0.647 CB 1.260 19 residues pruned to eliminate duplicates Z: 9 17.306 1.944 0.550 0.911 1.000 1.000 CA 1.440 9 residues pruned to eliminate duplicates Z: 8 7.080 2.047 0.035 0.802 0.857 0.714 CB 1.131 Z: 19 27.917 2.051 0.792 0.914 0.944 0.722 CB 1.340 16 residues pruned to eliminate duplicates Z: 19 25.704 1.982 0.506 0.863 0.944 0.833 CB 1.576 19 residues pruned to eliminate duplicates Z: 12 25.156 2.106 1.193 0.899 1.000 0.818 CB 1.173 12 residues pruned to eliminate duplicates Z: 19 23.077 1.789 0.894 0.797 0.944 0.611 CA 1.311 19 residues pruned to eliminate duplicates Z: 10 8.144 1.695 0.246 0.821 0.889 0.778 CA 1.094 10 residues pruned to eliminate duplicates Z: 21 13.792 1.654 0.330 0.793 0.900 0.750 CA 1.205 17 residues pruned to eliminate duplicates Z: 9 8.432 1.872 0.028 0.821 1.000 0.750 CA 1.173 9 residues pruned to eliminate duplicates Z: 11 15.900 1.780 0.907 0.881 0.900 0.500 CA 1.192 9 residues pruned to eliminate duplicates Z: 7 6.575 1.717 0.771 0.374 0.833 0.500 CB 1.212 Z: 11 12.398 1.840 0.387 0.899 1.000 0.900 CB 1.098 11 residues pruned to eliminate duplicates Z: 19 24.789 2.044 0.360 0.877 1.000 0.722 CA 1.526 19 residues pruned to eliminate duplicates Z: 6 2.794 1.783 0.031 0.809 0.800 0.400 CB 0.650 6 residues pruned to eliminate duplicates Z: 8 7.190 1.760 0.483 0.824 0.857 0.286 CB 0.918 8 residues pruned to eliminate duplicates 8 1.567 1.557 -0.012 0.325 0.571 0.286 CB 0.817 ? Z: 8 2.824 1.319 0.320 0.301 0.714 0.429 O 1.071 Z: 8 4.831 1.863 -0.006 0.521 0.857 0.571 CB 1.127 7 residues pruned to eliminate duplicates Z: 7 7.925 1.962 0.528 0.507 0.833 0.500 CB 1.286 8 residues pruned to eliminate duplicates Z: 19 33.987 2.033 1.055 0.916 0.889 0.611 CB 1.524 19 residues pruned to eliminate duplicates Z: 6 4.098 1.377 0.480 0.472 0.800 0.600 O 1.157 Z: 7 7.741 1.756 1.466 0.858 1.000 0.500 CB 0.537 Z: 11 14.281 1.822 0.527 0.820 1.000 0.800 CA 1.230 9 residues pruned to eliminate duplicates Z: 11 14.800 1.853 0.751 0.879 0.900 0.600 CB 1.162 11 residues pruned to eliminate duplicates Z: 10 12.796 1.880 0.158 0.874 1.000 0.778 CA 1.426 10 residues pruned to eliminate duplicates Z: 7 6.021 1.791 0.567 0.472 0.833 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 15 20.875 1.909 0.523 0.858 1.000 0.643 N 1.412 15 residues pruned to eliminate duplicates Z: 12 17.198 1.856 0.692 0.871 1.000 1.000 CA 1.204 12 residues pruned to eliminate duplicates Z: 6 8.101 1.716 0.279 0.802 1.000 0.800 CA 1.267 6 residues pruned to eliminate duplicates Z: 10 3.207 1.442 0.294 0.513 0.778 0.444 CB 0.727 Z: 10 7.146 1.668 0.280 0.850 0.778 0.778 N 1.063 10 residues pruned to eliminate duplicates Z: 7 7.914 1.759 0.896 0.507 1.000 0.500 CB 0.962 Z: 9 4.341 1.444 0.643 0.416 0.875 0.500 CB 0.808 Z: 26 10.199 1.839 0.113 0.425 0.840 0.520 CB 1.284 8 residues pruned to eliminate duplicates Z: 10 14.051 2.148 0.152 0.906 1.000 1.000 CA 1.346 10 residues pruned to eliminate duplicates Z: 7 5.608 1.772 0.296 0.516 0.833 0.667 N 1.177 Z: 10 17.941 1.961 0.718 0.795 0.889 0.778 CA 1.542 10 residues pruned to eliminate duplicates Z: 13 10.066 1.586 0.421 0.758 0.917 0.500 CA 1.119 10 residues pruned to eliminate duplicates Z: 9 4.774 1.780 0.167 0.462 0.750 0.625 CB 1.126 5 residues pruned to eliminate duplicates Z: 19 20.770 1.869 0.692 0.816 0.944 0.667 CB 1.245 19 residues pruned to eliminate duplicates Z: 8 2.018 1.681 0.045 0.335 0.857 0.429 CB 0.607 Z: 10 14.869 1.930 0.866 0.790 0.778 0.667 CB 1.371 10 residues pruned to eliminate duplicates Z: 18 29.506 1.962 1.059 0.845 0.941 0.588 CB 1.399 18 residues pruned to eliminate duplicates Z: 19 23.650 2.021 0.511 0.919 0.889 0.556 CB 1.448 19 residues pruned to eliminate duplicates Z: 11 6.056 1.766 0.142 0.462 0.900 0.400 CB 1.096 7 residues pruned to eliminate duplicates Z: 9 16.756 1.953 0.399 0.906 1.000 0.875 CB 1.542 9 residues pruned to eliminate duplicates Z: 9 12.196 1.787 0.512 0.690 1.000 0.625 N 1.341 9 residues pruned to eliminate duplicates Z: 15 25.282 2.190 0.444 0.911 1.000 0.714 CA 1.514 15 residues pruned to eliminate duplicates Z: 18 30.729 2.059 1.069 0.895 0.882 0.588 CB 1.421 18 residues pruned to eliminate duplicates Z: 8 3.656 1.268 0.614 0.660 0.857 0.571 CB 0.679 Z: 6 2.485 1.370 -0.114 0.589 1.000 0.600 CB 0.841 Z: 9 9.071 1.921 0.028 0.763 1.000 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 3.639 1.561 0.234 0.266 0.667 0.556 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 8.106 1.942 0.125 0.508 0.900 0.800 CB 1.294 11 residues pruned to eliminate duplicates Z: 9 5.269 1.494 0.726 0.497 0.625 0.375 CB 1.160 Z: 15 14.487 1.998 0.143 0.825 1.000 0.786 CB 1.280 15 residues pruned to eliminate duplicates Z: 8 4.482 1.700 -0.103 0.494 1.000 0.571 CB 1.117 Z: 8 13.047 2.019 0.226 0.830 1.000 0.571 CA 1.498 8 residues pruned to eliminate duplicates Z: 6 5.474 1.480 0.220 0.720 1.000 0.400 CB 1.111 Z: 17 34.833 2.072 1.040 0.937 1.000 0.750 CB 1.434 20 residues pruned to eliminate duplicates Z: 19 22.252 1.992 0.328 0.882 1.000 0.778 CB 1.435 19 residues pruned to eliminate duplicates Z: 16 8.225 1.673 0.423 0.418 0.800 0.667 N 1.214 16 residues pruned to eliminate duplicates Z: 8 3.337 1.529 0.802 0.344 0.714 0.571 CB 0.759 Z: 12 14.861 1.837 0.569 0.792 1.000 0.818 CA 1.203 12 residues pruned to eliminate duplicates Z: 11 6.307 1.670 0.544 0.305 0.900 0.400 CA 1.068 10 residues pruned to eliminate duplicates Z: 9 4.581 1.587 0.398 0.813 1.000 0.875 CB 0.556 Z: 9 5.289 1.701 0.309 0.526 0.750 0.750 N 1.091 Z: 17 39.602 2.086 1.090 0.920 1.000 0.625 CB 1.599 19 residues pruned to eliminate duplicates Z: 7 7.444 2.041 0.268 0.821 1.000 0.667 CB 0.889 7 residues pruned to eliminate duplicates Z: 6 3.301 1.465 0.135 0.444 0.800 0.600 O 1.176 Z: 9 4.151 1.832 0.228 0.186 0.625 0.375 N 1.522 5 residues pruned to eliminate duplicates 6 1.899 1.074 0.452 0.414 0.800 0.600 CA 0.745 ? Z: 18 35.324 2.031 1.042 0.920 0.941 0.647 CB 1.546 18 residues pruned to eliminate duplicates Z: 8 5.194 1.619 0.310 0.475 1.000 0.571 CB 0.949 Z: 7 6.489 1.674 0.167 0.834 0.833 0.667 CA 1.219 7 residues pruned to eliminate duplicates Z: 19 18.857 1.788 0.678 0.797 0.889 0.556 CA 1.284 19 residues pruned to eliminate duplicates Z: 7 4.745 1.557 0.443 0.587 0.833 0.667 N 0.952 Z: 10 4.989 1.453 0.650 0.370 0.778 0.444 CB 1.025 Z: 7 3.667 1.297 0.471 0.631 1.000 0.667 N 0.694 7 residues pruned to eliminate duplicates Z: 8 3.708 1.530 0.282 0.465 0.714 0.571 CB 1.037 Z: 6 4.453 1.583 0.935 0.314 0.800 0.400 CB 0.998 Z: 20 28.921 1.980 0.569 0.898 0.947 0.789 CB 1.613 18 residues pruned to eliminate duplicates Z: 14 12.849 1.861 0.174 0.767 0.846 0.538 N 1.521 14 residues pruned to eliminate duplicates Z: 18 31.655 2.083 0.791 0.921 1.000 0.765 CB 1.448 17 residues pruned to eliminate duplicates 7 1.664 1.723 0.244 0.213 0.333 0.333 CB 1.335 ? Z: 6 5.133 1.510 0.588 0.473 0.800 0.400 N 1.230 Z: 7 2.039 1.381 1.060 0.239 0.667 0.333 CB 0.593 Z: 19 39.665 2.049 1.130 0.895 1.000 0.444 N 1.535 20 residues pruned to eliminate duplicates Z: 14 4.249 1.295 0.612 0.296 0.846 0.462 CB 0.839 Z: 12 5.856 1.541 0.343 0.314 0.818 0.636 CB 1.281 8 residues pruned to eliminate duplicates Z: 9 16.676 1.995 0.451 0.853 1.000 0.625 CB 1.506 9 residues pruned to eliminate duplicates Z: 7 2.395 1.648 0.009 0.308 0.667 0.333 CB 1.091 Z: 18 23.467 2.094 0.419 0.914 1.000 1.000 CA 1.354 18 residues pruned to eliminate duplicates Z: 12 3.027 1.643 0.343 0.219 0.727 0.273 CB 0.791 Z: 10 3.034 1.506 0.411 0.173 0.556 0.444 N 1.274 10 residues pruned to eliminate duplicates Z: 8 3.272 1.602 0.429 0.638 0.714 0.429 CB 0.665 8 residues pruned to eliminate duplicates Z: 6 3.255 1.594 0.483 0.297 0.600 0.400 CB 1.288 Z: 9 5.469 1.580 0.293 0.807 0.875 0.750 CB 0.828 Z: 6 3.212 1.431 0.175 0.516 0.800 0.800 N 1.051 Z: 8 6.448 1.632 0.272 0.791 0.714 0.429 CA 1.273 6 residues pruned to eliminate duplicates Z: 6 2.515 1.402 0.107 0.554 0.800 0.600 CA 0.859 6 residues pruned to eliminate duplicates 6 1.361 1.410 0.223 0.153 0.600 0.400 CB 0.901 ? Z: 6 3.165 1.701 0.140 0.726 1.000 0.600 N 0.595 6 residues pruned to eliminate duplicates Z: 14 8.388 1.765 0.498 0.360 0.923 0.462 CB 1.109 6 residues pruned to eliminate duplicates Z: 6 2.601 1.248 0.277 0.419 0.800 0.400 CA 0.993 Z: 8 3.539 1.477 0.051 0.674 1.000 0.429 CB 0.734 9 residues pruned to eliminate duplicates Z: 9 10.408 1.797 0.313 0.865 0.875 0.875 CB 1.306 9 residues pruned to eliminate duplicates Z: 7 4.097 1.547 0.008 0.674 0.833 0.667 CB 1.097 Z: 12 11.330 1.684 0.427 0.803 1.000 0.727 CA 1.091 12 residues pruned to eliminate duplicates Z: 17 39.880 2.050 1.188 0.904 1.000 0.688 N 1.584 17 residues pruned to eliminate duplicates Z: 15 11.480 1.786 0.735 0.637 0.714 0.571 CB 1.219 15 residues pruned to eliminate duplicates Z: 10 7.886 1.735 0.235 0.800 1.000 0.667 CB 0.943 8 residues pruned to eliminate duplicates Z: 14 17.380 1.843 0.295 0.851 1.000 0.846 CB 1.494 14 residues pruned to eliminate duplicates Z: 6 6.810 1.537 0.792 0.447 1.000 0.800 CB 1.167 Z: 7 3.485 1.363 0.232 0.376 1.000 0.667 CB 0.967 Z: 9 6.985 1.650 0.295 0.597 0.875 0.875 CB 1.204 7 residues pruned to eliminate duplicates Z: 8 5.472 1.894 0.270 0.669 0.714 0.286 CB 1.030 8 residues pruned to eliminate duplicates Z: 6 3.746 1.577 0.606 0.427 0.600 0.400 N 1.189 Z: 6 2.795 1.348 0.414 0.442 0.800 0.400 CA 0.870 Z: 9 5.090 1.466 0.047 0.587 0.875 0.625 O 1.232 Z: 6 3.123 1.150 0.386 0.774 1.000 0.600 CA 0.688 Z: 9 5.214 1.536 0.311 0.406 0.875 0.500 N 1.156 9 residues pruned to eliminate duplicates Z: 9 10.150 1.745 0.573 0.790 1.000 0.625 CB 1.014 9 residues pruned to eliminate duplicates Z: 8 2.345 1.578 0.267 0.211 0.857 0.571 CA 0.727 8 residues pruned to eliminate duplicates 6 1.823 1.140 0.492 0.359 0.800 0.400 N 0.697 ? Z: 6 2.204 1.708 -0.046 0.298 0.800 0.800 C 0.948 Z: 15 21.672 1.957 0.692 0.870 0.929 0.714 CB 1.376 15 residues pruned to eliminate duplicates Z: 6 2.631 1.208 0.332 0.411 1.000 0.600 C 0.803 Z: 8 3.631 1.526 0.792 0.362 0.571 0.286 CB 1.020 Z: 14 24.365 1.994 1.014 0.851 0.923 0.615 CB 1.349 14 residues pruned to eliminate duplicates Z: 6 5.425 1.598 0.324 0.496 1.000 0.400 N 1.152 Z: 11 3.010 1.606 0.482 0.433 0.600 0.300 CB 0.715 Z: 23 14.154 2.032 0.180 0.683 0.773 0.636 CB 1.377 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 10.051 1.702 0.542 0.812 0.909 0.545 CB 0.968 13 residues pruned to eliminate duplicates Z: 12 13.164 1.806 0.489 0.906 1.000 0.818 CB 1.049 12 residues pruned to eliminate duplicates Z: 11 10.750 1.860 0.343 0.907 0.900 0.900 CB 1.074 11 residues pruned to eliminate duplicates Z: 15 9.964 1.658 0.607 0.619 0.857 0.714 CB 1.043 15 residues pruned to eliminate duplicates Z: 10 10.236 1.793 0.618 0.827 1.000 0.778 CB 0.886 10 residues pruned to eliminate duplicates Z: 9 14.875 1.881 0.777 0.645 1.000 0.750 CB 1.374 9 residues pruned to eliminate duplicates Z: 10 8.614 1.817 0.555 0.471 0.778 0.778 CB 1.346 10 residues pruned to eliminate duplicates Z: 11 9.017 1.645 0.565 0.508 0.900 0.400 CB 1.221 11 residues pruned to eliminate duplicates Z: 10 11.954 1.766 0.862 0.778 1.000 0.667 CB 0.948 10 residues pruned to eliminate duplicates Z: 9 3.705 1.430 0.427 0.286 0.875 0.500 N 0.933 7 residues pruned to eliminate duplicates Z: 10 3.115 1.145 0.481 0.571 0.889 0.667 CB 0.643 10 residues pruned to eliminate duplicates 6 1.703 1.466 0.128 0.397 0.600 0.600 N 0.855 ? Z: 9 3.275 1.415 0.067 0.431 0.875 0.250 N 0.942 9 residues pruned to eliminate duplicates Z: 6 3.561 1.202 0.399 0.701 1.000 0.400 CB 0.789 6 residues pruned to eliminate duplicates Z: 9 3.231 1.480 0.253 0.388 0.750 0.500 CB 0.925 7 residues pruned to eliminate duplicates Z: 7 7.025 1.782 0.578 0.799 0.833 0.667 N 0.943 7 residues pruned to eliminate duplicates Z: 11 4.860 1.665 0.168 0.473 0.700 0.400 N 1.160 11 residues pruned to eliminate duplicates Z: 12 6.982 1.657 0.179 0.480 0.818 0.636 N 1.344 12 residues pruned to eliminate duplicates Z: 8 11.078 1.619 0.586 0.834 1.000 0.714 CB 1.222 9 residues pruned to eliminate duplicates Z: 9 9.029 1.658 0.550 0.760 1.000 0.625 N 0.987 9 residues pruned to eliminate duplicates Z: 9 9.855 1.586 0.755 0.799 1.000 0.500 N 0.964 12 residues pruned to eliminate duplicates Z: 9 3.392 1.229 0.394 0.443 0.750 0.375 CB 0.990 8 residues pruned to eliminate duplicates Z: 12 15.193 1.956 0.703 0.776 1.000 0.818 CB 1.078 11 residues pruned to eliminate duplicates Z: 11 15.990 2.004 0.491 0.871 1.000 0.800 CB 1.234 12 residues pruned to eliminate duplicates Z: 9 16.495 2.203 0.525 0.856 1.000 0.625 CB 1.281 9 residues pruned to eliminate duplicates Z: 11 17.472 2.073 0.550 0.779 1.000 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 11 19.246 2.083 0.632 0.864 1.000 0.800 CB 1.313 11 residues pruned to eliminate duplicates Z: 10 14.737 2.031 0.692 0.734 0.889 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 12 19.068 2.001 0.837 0.763 1.000 0.545 CB 1.239 12 residues pruned to eliminate duplicates Z: 10 16.444 2.047 0.789 0.788 1.000 0.556 CB 1.162 10 residues pruned to eliminate duplicates Z: 11 17.479 2.094 0.573 0.761 1.000 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 9 3.532 1.702 0.374 0.253 0.875 0.375 CB 0.811 9 residues pruned to eliminate duplicates 6 1.969 1.768 -0.025 0.172 0.600 0.000 CB 1.267 ? Z: 12 9.823 1.760 0.249 0.650 0.909 0.636 CB 1.288 12 residues pruned to eliminate duplicates Z: 13 5.625 1.726 0.378 0.333 0.667 0.250 N 1.230 11 residues pruned to eliminate duplicates Z: 9 8.992 1.948 -0.063 0.795 1.000 0.750 CB 1.346 9 residues pruned to eliminate duplicates Z: 19 12.056 1.839 0.385 0.489 0.833 0.333 N 1.353 19 residues pruned to eliminate duplicates Z: 11 14.440 1.757 0.424 0.825 1.000 0.700 N 1.378 11 residues pruned to eliminate duplicates Z: 15 12.623 1.982 0.171 0.578 0.929 0.571 CB 1.452 15 residues pruned to eliminate duplicates Z: 18 10.200 1.903 0.166 0.505 0.765 0.471 CB 1.451 18 residues pruned to eliminate duplicates Z: 16 8.025 1.890 0.106 0.483 0.800 0.400 N 1.260 16 residues pruned to eliminate duplicates Z: 13 10.383 2.040 0.085 0.589 0.833 0.583 CB 1.491 13 residues pruned to eliminate duplicates Z: 13 9.824 1.806 0.283 0.426 0.917 0.667 CB 1.441 13 residues pruned to eliminate duplicates Z: 14 11.201 1.769 0.497 0.453 0.846 0.615 CB 1.454 14 residues pruned to eliminate duplicates Z: 13 10.518 1.832 0.278 0.489 0.917 0.500 CB 1.431 13 residues pruned to eliminate duplicates Z: 14 21.511 1.784 0.808 0.875 0.923 0.615 CB 1.457 13 residues pruned to eliminate duplicates Z: 14 21.169 1.885 0.566 0.866 0.923 0.385 N 1.578 14 residues pruned to eliminate duplicates Z: 7 19.982 2.173 0.940 0.881 1.000 0.667 CB 1.402 7 residues pruned to eliminate duplicates Z: 13 13.818 1.809 0.754 0.635 0.750 0.750 CB 1.478 13 residues pruned to eliminate duplicates Z: 11 13.320 1.879 0.616 0.726 0.800 0.600 N 1.414 11 residues pruned to eliminate duplicates Z: 11 11.506 1.781 0.389 0.614 0.900 0.600 CB 1.467 11 residues pruned to eliminate duplicates Z: 23 14.261 1.808 0.144 0.613 0.955 0.455 CB 1.384 21 residues pruned to eliminate duplicates Z: 14 17.546 1.845 0.290 0.856 1.000 0.769 CA 1.509 14 residues pruned to eliminate duplicates Z: 23 12.286 1.809 0.146 0.587 0.864 0.455 CB 1.346 23 residues pruned to eliminate duplicates Z: 13 16.923 1.932 0.249 0.871 1.000 0.583 CB 1.477 13 residues pruned to eliminate duplicates Z: 22 12.220 1.765 0.194 0.683 0.952 0.476 CB 1.124 22 residues pruned to eliminate duplicates Z: 12 6.631 1.693 0.151 0.553 0.909 0.364 CB 1.072 12 residues pruned to eliminate duplicates Z: 7 3.349 1.592 0.252 0.472 0.833 0.500 CB 0.847 7 residues pruned to eliminate duplicates Z: 10 4.473 1.705 0.142 0.516 0.778 0.556 CB 0.969 10 residues pruned to eliminate duplicates Z: 21 9.647 1.755 0.254 0.389 1.000 0.450 CB 1.103 21 residues pruned to eliminate duplicates Z: 13 4.054 1.636 0.094 0.318 0.917 0.250 CB 0.872 13 residues pruned to eliminate duplicates Z: 7 2.328 1.781 -0.219 0.326 0.667 0.333 CB 1.241 7 residues pruned to eliminate duplicates Z: 7 4.227 1.766 -0.001 0.395 0.833 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 9 3.963 1.651 0.086 0.309 1.000 0.125 CB 0.966 10 residues pruned to eliminate duplicates Z: 12 15.246 1.839 0.718 0.825 1.000 0.545 CA 1.098 12 residues pruned to eliminate duplicates Z: 11 8.163 1.877 0.294 0.760 0.700 0.200 CA 1.204 11 residues pruned to eliminate duplicates Z: 16 12.827 1.849 0.566 0.617 0.933 0.600 CA 1.097 12 residues pruned to eliminate duplicates Z: 10 15.018 1.951 0.596 0.873 1.000 0.556 CA 1.171 10 residues pruned to eliminate duplicates Z: 11 11.893 1.834 0.785 0.802 0.900 0.100 CB 0.980 11 residues pruned to eliminate duplicates Z: 16 11.785 1.863 0.482 0.550 0.933 0.533 CB 1.125 16 residues pruned to eliminate duplicates Z: 11 7.219 1.773 0.669 0.252 0.800 0.100 CB 1.283 11 residues pruned to eliminate duplicates Z: 11 13.140 1.873 0.795 0.765 0.900 0.100 CA 1.086 11 residues pruned to eliminate duplicates Z: 11 5.061 1.754 0.710 0.299 0.600 0.300 CB 1.113 11 residues pruned to eliminate duplicates Z: 12 6.030 1.767 0.365 0.388 0.909 0.091 CB 0.934 12 residues pruned to eliminate duplicates Z: 6 3.001 1.656 0.124 0.273 0.800 0.200 CA 1.166 6 residues pruned to eliminate duplicates Z: 8 9.554 1.735 0.246 0.879 1.000 0.857 CB 1.212 8 residues pruned to eliminate duplicates Z: 7 8.963 1.891 0.313 0.799 1.000 0.833 CB 1.134 7 residues pruned to eliminate duplicates Z: 7 6.252 1.838 0.305 0.815 0.833 0.667 CB 0.971 7 residues pruned to eliminate duplicates Z: 7 9.125 1.800 0.349 0.848 1.000 0.500 CA 1.138 7 residues pruned to eliminate duplicates Z: 11 7.629 1.682 0.368 0.578 1.000 0.700 CB 0.972 8 residues pruned to eliminate duplicates Z: 9 9.214 1.868 0.490 0.593 1.000 0.375 CB 1.070 9 residues pruned to eliminate duplicates Z: 10 7.407 1.717 0.366 0.606 1.000 0.556 CB 0.952 10 residues pruned to eliminate duplicates Z: 19 36.255 2.076 0.937 0.888 0.944 0.611 CB 1.621 19 residues pruned to eliminate duplicates Z: 19 36.014 2.096 0.816 0.918 0.944 0.611 N 1.665 19 residues pruned to eliminate duplicates Z: 21 31.620 1.966 0.776 0.867 0.950 0.600 CB 1.559 21 residues pruned to eliminate duplicates Z: 19 36.530 2.057 1.033 0.887 0.944 0.611 CB 1.572 19 residues pruned to eliminate duplicates Z: 19 30.599 2.066 0.590 0.911 0.944 0.722 CB 1.647 19 residues pruned to eliminate duplicates Z: 19 32.056 2.084 0.711 0.896 0.944 0.611 CB 1.608 19 residues pruned to eliminate duplicates Z: 19 31.497 2.046 0.962 0.790 0.944 0.500 CB 1.518 19 residues pruned to eliminate duplicates Z: 20 32.745 2.028 0.931 0.833 0.947 0.526 CB 1.519 20 residues pruned to eliminate duplicates Z: 18 29.380 2.106 1.031 0.811 0.824 0.412 CB 1.543 18 residues pruned to eliminate duplicates Z: 19 32.908 1.999 1.078 0.838 0.889 0.278 CB 1.570 19 residues pruned to eliminate duplicates Z: 19 33.104 2.088 0.991 0.865 0.833 0.500 N 1.650 19 residues pruned to eliminate duplicates Z: 19 33.386 2.064 1.060 0.757 0.944 0.444 CB 1.559 19 residues pruned to eliminate duplicates Z: 17 39.154 2.186 1.086 0.834 0.938 0.562 CB 1.716 17 residues pruned to eliminate duplicates Z: 20 34.712 2.040 1.057 0.815 0.947 0.474 N 1.524 20 residues pruned to eliminate duplicates Z: 14 21.287 2.003 1.007 0.706 0.846 0.308 N 1.439 14 residues pruned to eliminate duplicates Z: 20 24.976 1.926 0.861 0.797 0.895 0.526 CB 1.376 20 residues pruned to eliminate duplicates Z: 16 8.491 2.062 0.018 0.436 0.733 0.267 CB 1.522 16 residues pruned to eliminate duplicates Z: 14 7.839 2.063 0.135 0.444 0.692 0.231 CB 1.421 17 residues pruned to eliminate duplicates Z: 11 8.325 1.902 0.379 0.586 1.000 0.400 CB 0.924 11 residues pruned to eliminate duplicates Z: 13 7.817 1.963 0.158 0.331 0.917 0.250 CB 1.303 13 residues pruned to eliminate duplicates Z: 15 8.550 2.049 0.193 0.398 0.714 0.214 N 1.458 15 residues pruned to eliminate duplicates Z: 11 6.646 1.972 0.240 0.289 0.800 0.200 CB 1.360 11 residues pruned to eliminate duplicates Z: 14 8.843 2.061 0.038 0.445 0.846 0.385 CB 1.434 14 residues pruned to eliminate duplicates Z: 28 11.325 1.898 0.088 0.412 0.889 0.259 CB 1.302 30 residues pruned to eliminate duplicates Z: 7 8.140 2.167 0.032 0.722 1.000 0.500 CB 1.216 7 residues pruned to eliminate duplicates Z: 25 9.164 1.915 0.039 0.366 0.792 0.292 CB 1.372 25 residues pruned to eliminate duplicates Z: 20 7.239 1.808 0.095 0.396 0.842 0.368 CB 1.112 20 residues pruned to eliminate duplicates Z: 24 11.940 1.971 0.162 0.474 0.826 0.478 CB 1.350 27 residues pruned to eliminate duplicates Z: 6 5.343 1.796 0.227 0.349 1.000 0.400 CB 1.277 6 residues pruned to eliminate duplicates Z: 13 5.529 1.597 0.327 0.361 0.833 0.417 CB 1.050 12 residues pruned to eliminate duplicates Z: 10 6.291 1.687 0.197 0.406 1.000 0.444 CB 1.145 11 residues pruned to eliminate duplicates Z: 13 7.134 1.418 0.430 0.524 0.917 0.250 N 1.082 10 residues pruned to eliminate duplicates Z: 18 20.338 1.932 0.437 0.838 1.000 0.882 CB 1.328 18 residues pruned to eliminate duplicates Z: 21 18.129 1.905 0.572 0.650 0.900 0.400 CA 1.308 21 residues pruned to eliminate duplicates Z: 27 18.994 1.843 0.805 0.654 0.846 0.654 CB 1.147 24 residues pruned to eliminate duplicates Z: 19 17.968 1.815 0.437 0.819 0.944 0.611 CB 1.304 19 residues pruned to eliminate duplicates Z: 21 19.693 1.893 0.617 0.680 0.950 0.600 CA 1.283 21 residues pruned to eliminate duplicates Z: 23 19.969 1.845 0.714 0.611 0.864 0.591 CB 1.403 23 residues pruned to eliminate duplicates Z: 22 22.123 1.933 0.634 0.729 0.905 0.619 CA 1.374 22 residues pruned to eliminate duplicates Z: 21 22.364 1.934 0.717 0.644 0.950 0.650 CA 1.385 21 residues pruned to eliminate duplicates Z: 22 16.471 1.883 0.492 0.636 0.810 0.524 CA 1.391 22 residues pruned to eliminate duplicates Z: 22 17.989 1.840 0.726 0.581 0.857 0.571 CB 1.334 22 residues pruned to eliminate duplicates Z: 21 21.586 1.923 0.883 0.643 0.800 0.550 CA 1.458 21 residues pruned to eliminate duplicates Z: 13 21.266 1.912 0.850 0.703 0.917 0.500 CB 1.574 13 residues pruned to eliminate duplicates Z: 6 3.697 1.605 0.679 0.285 0.600 0.400 CB 1.303 6 residues pruned to eliminate duplicates Z: 7 2.823 1.519 0.296 0.247 0.667 0.167 C 1.175 7 residues pruned to eliminate duplicates Z: 9 10.144 1.976 0.267 0.680 0.875 0.625 CA 1.387 9 residues pruned to eliminate duplicates Z: 11 10.462 1.959 0.347 0.546 0.900 0.500 CA 1.332 11 residues pruned to eliminate duplicates Z: 7 6.565 2.150 0.125 0.689 0.667 0.667 CA 1.398 7 residues pruned to eliminate duplicates Z: 9 8.221 1.978 0.049 0.691 0.875 0.625 CA 1.345 9 residues pruned to eliminate duplicates Z: 9 10.953 1.878 0.361 0.674 1.000 0.625 CA 1.290 8 residues pruned to eliminate duplicates Z: 9 7.084 1.943 0.051 0.774 0.875 0.625 CA 1.100 9 residues pruned to eliminate duplicates Z: 9 10.088 2.012 0.455 0.749 0.875 0.750 CA 1.114 9 residues pruned to eliminate duplicates Z: 11 14.614 1.889 0.587 0.725 1.000 0.700 CA 1.258 12 residues pruned to eliminate duplicates Z: 10 12.040 1.882 0.416 0.784 1.000 0.889 CA 1.172 10 residues pruned to eliminate duplicates Z: 10 12.279 1.960 0.500 0.838 0.889 0.667 CA 1.170 10 residues pruned to eliminate duplicates Z: 18 26.943 2.123 0.453 0.938 1.000 0.941 CB 1.473 18 residues pruned to eliminate duplicates Z: 13 8.140 1.959 0.248 0.614 0.750 0.583 CB 1.150 9 residues pruned to eliminate duplicates Z: 18 19.108 2.086 0.201 0.918 1.000 0.941 CA 1.305 18 residues pruned to eliminate duplicates Z: 17 21.610 2.054 0.615 0.881 0.938 0.812 CA 1.258 17 residues pruned to eliminate duplicates Z: 13 19.617 2.158 0.727 0.682 0.917 0.667 CA 1.403 17 residues pruned to eliminate duplicates Z: 16 30.246 2.193 0.684 0.883 0.933 0.667 CB 1.639 17 residues pruned to eliminate duplicates Z: 16 27.051 2.050 0.787 0.889 0.933 0.733 CB 1.471 17 residues pruned to eliminate duplicates Z: 17 32.090 2.211 0.591 0.945 1.000 0.875 CB 1.580 15 residues pruned to eliminate duplicates Z: 13 18.125 2.078 0.603 0.870 0.917 0.833 CA 1.251 13 residues pruned to eliminate duplicates Z: 19 27.162 2.075 0.745 0.862 0.944 0.556 CB 1.374 19 residues pruned to eliminate duplicates Z: 19 29.101 2.124 0.745 0.880 0.944 0.889 CB 1.420 19 residues pruned to eliminate duplicates Z: 19 31.760 2.094 0.741 0.838 1.000 0.722 CA 1.535 19 residues pruned to eliminate duplicates Z: 20 25.529 2.057 0.680 0.788 0.947 0.789 CB 1.388 20 residues pruned to eliminate duplicates Z: 19 28.295 2.071 0.688 0.821 0.944 0.611 CA 1.530 19 residues pruned to eliminate duplicates Z: 19 29.232 2.045 0.948 0.805 0.889 0.444 CA 1.490 19 residues pruned to eliminate duplicates Z: 25 21.638 1.853 0.936 0.706 0.875 0.500 CB 1.167 25 residues pruned to eliminate duplicates Z: 8 5.628 1.908 0.116 0.389 0.857 0.571 CB 1.311 10 residues pruned to eliminate duplicates Z: 9 17.041 2.122 0.540 0.763 1.000 0.625 CA 1.459 9 residues pruned to eliminate duplicates Z: 9 23.184 2.137 0.807 0.778 1.000 0.875 CB 1.661 9 residues pruned to eliminate duplicates Z: 15 12.731 2.070 0.554 0.497 0.857 0.571 CB 1.237 15 residues pruned to eliminate duplicates Z: 9 15.499 2.025 0.884 0.761 0.750 0.500 CA 1.519 9 residues pruned to eliminate duplicates Z: 14 9.915 2.136 0.330 0.492 0.769 0.615 CB 1.268 14 residues pruned to eliminate duplicates Z: 10 10.167 2.098 0.617 0.495 0.667 0.444 CB 1.505 10 residues pruned to eliminate duplicates Z: 21 13.251 1.809 0.532 0.530 0.850 0.650 CB 1.222 22 residues pruned to eliminate duplicates Z: 11 10.321 1.800 0.815 0.703 0.700 0.500 CA 1.186 11 residues pruned to eliminate duplicates Z: 14 6.214 1.404 0.493 0.530 0.769 0.308 CB 1.037 9 residues pruned to eliminate duplicates Z: 11 15.241 1.957 0.714 0.813 0.800 0.700 CA 1.368 11 residues pruned to eliminate duplicates Z: 11 10.967 1.945 0.388 0.426 1.000 0.500 CB 1.386 Z: 7 9.645 2.086 0.449 0.360 1.000 0.333 CA 1.514 13 residues pruned to eliminate duplicates Z: 7 4.603 1.502 0.368 0.513 1.000 0.667 CA 0.904 7 residues pruned to eliminate duplicates Z: 12 12.032 1.936 0.606 0.427 0.909 0.364 N 1.385 11 residues pruned to eliminate duplicates Z: 22 21.408 2.007 0.400 0.777 1.000 0.667 CB 1.302 18 residues pruned to eliminate duplicates Z: 18 19.549 1.946 0.634 0.723 0.941 0.529 CA 1.296 18 residues pruned to eliminate duplicates Z: 23 17.813 2.083 0.060 0.731 0.955 0.591 CB 1.464 22 residues pruned to eliminate duplicates Z: 20 18.402 2.046 0.265 0.910 0.947 0.842 CB 1.221 20 residues pruned to eliminate duplicates Z: 21 22.413 2.106 0.426 0.695 1.000 0.700 CA 1.396 21 residues pruned to eliminate duplicates Z: 19 20.392 2.047 0.389 0.800 0.944 0.778 CA 1.377 19 residues pruned to eliminate duplicates Z: 23 26.495 2.059 0.609 0.709 1.000 0.773 CB 1.410 23 residues pruned to eliminate duplicates Z: 16 30.882 2.157 0.784 0.912 1.000 0.733 CA 1.467 16 residues pruned to eliminate duplicates Z: 18 26.454 2.035 0.836 0.866 0.941 0.588 CB 1.336 18 residues pruned to eliminate duplicates Z: 17 28.832 2.114 0.727 0.925 1.000 0.438 CB 1.386 17 residues pruned to eliminate duplicates Z: 22 29.300 2.059 0.784 0.741 1.000 0.524 CB 1.403 22 residues pruned to eliminate duplicates Z: 24 27.621 2.034 0.806 0.728 0.957 0.522 CB 1.335 23 residues pruned to eliminate duplicates Z: 12 24.281 2.104 1.198 0.896 0.909 0.727 CA 1.248 12 residues pruned to eliminate duplicates Z: 16 30.836 2.160 0.847 0.892 1.000 0.733 CB 1.433 16 residues pruned to eliminate duplicates Z: 21 20.667 1.963 0.698 0.672 0.850 0.500 CA 1.392 21 residues pruned to eliminate duplicates Z: 13 16.530 1.977 1.108 0.727 0.750 0.750 CB 1.245 13 residues pruned to eliminate duplicates Z: 23 27.908 2.044 0.879 0.758 0.955 0.545 CB 1.290 23 residues pruned to eliminate duplicates Z: 24 26.574 2.019 0.806 0.708 1.000 0.478 CB 1.257 24 residues pruned to eliminate duplicates Z: 22 29.915 2.065 0.819 0.756 1.000 0.762 CB 1.384 22 residues pruned to eliminate duplicates Z: 19 31.867 2.027 1.133 0.931 1.000 0.778 CB 1.214 19 residues pruned to eliminate duplicates 283 residues left after pruning, divided into chains as follows: A: 6 B: 19 C: 6 D: 12 E: 8 F: 9 G: 11 H: 10 I: 10 J: 22 K: 21 L: 11 M: 15 N: 8 O: 28 P: 13 Q: 17 R: 23 S: 9 T: 25 CC for partial structure against native data = 23.56 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.448, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3184 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 605 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 11.358 1.964 0.342 0.520 0.909 0.545 N 1.402 B: 14 9.639 1.713 0.509 0.403 0.846 0.692 N 1.354 12 residues pruned to eliminate duplicates C: 17 33.767 2.124 0.865 0.912 0.938 0.500 N 1.609 D: 10 14.787 1.969 0.545 0.850 1.000 0.667 CB 1.200 E: 16 10.375 1.822 0.368 0.402 0.933 0.467 CB 1.277 19 residues pruned to eliminate duplicates F: 10 17.629 2.001 0.819 0.818 1.000 0.556 CB 1.225 10 residues pruned to eliminate duplicates G: 17 33.176 2.163 0.758 0.891 0.938 0.812 N 1.672 17 residues pruned to eliminate duplicates H: 17 35.634 2.084 0.761 0.904 1.000 0.812 CB 1.729 17 residues pruned to eliminate duplicates I: 12 10.610 1.772 0.320 0.844 1.000 1.000 CB 1.018 J: 8 15.740 2.095 0.246 0.910 1.000 1.000 CA 1.615 K: 18 29.467 2.067 0.874 0.871 0.941 0.588 CB 1.430 18 residues pruned to eliminate duplicates L: 11 11.985 1.979 0.439 0.843 1.000 0.700 CB 0.991 13 residues pruned to eliminate duplicates M: 6 8.091 2.022 0.157 0.561 1.000 0.800 CB 1.457 N: 17 17.490 2.022 0.329 0.901 1.000 0.875 CB 1.162 O: 9 6.744 1.747 0.114 0.484 1.000 0.625 CB 1.244 P: 14 14.942 1.756 0.667 0.851 0.923 0.769 CB 1.136 Q: 10 11.289 1.819 0.361 0.812 1.000 0.778 N 1.158 R: 11 11.412 1.760 0.269 0.798 1.000 0.700 CB 1.244 10 residues pruned to eliminate duplicates S: 6 9.589 1.795 0.733 0.796 1.000 0.800 CB 1.064 T: 9 23.809 1.990 0.885 0.845 1.000 0.625 CB 1.667 9 residues pruned to eliminate duplicates U: 7 7.411 1.861 -0.105 0.879 1.000 1.000 N 1.318 V: 17 18.021 1.852 0.678 0.813 0.938 0.500 CB 1.177 W: 19 19.248 1.783 0.763 0.779 0.889 0.611 CB 1.269 16 residues pruned to eliminate duplicates X: 7 7.763 1.932 0.166 0.455 1.000 0.500 CB 1.473 6 residues pruned to eliminate duplicates Y: 17 32.474 2.013 1.037 0.926 1.000 0.938 CB 1.388 23 residues pruned to eliminate duplicates Z: 13 16.157 1.848 0.629 0.837 0.917 0.667 CB 1.264 Z: 8 8.769 2.132 0.033 0.689 0.857 0.857 CB 1.477 8 residues pruned to eliminate duplicates Z: 12 9.447 1.626 0.663 0.768 0.818 0.273 CB 1.015 10 residues pruned to eliminate duplicates Z: 10 8.756 1.853 0.857 0.837 0.889 0.667 CB 0.713 Z: 10 12.414 1.958 0.543 0.819 0.889 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 11 9.922 1.908 0.214 0.824 1.000 0.800 CB 1.023 8 residues pruned to eliminate duplicates Z: 14 15.462 1.891 0.360 0.915 1.000 0.923 CB 1.178 15 residues pruned to eliminate duplicates Z: 8 3.476 1.628 0.250 0.291 0.714 0.429 CB 1.142 Z: 14 18.444 1.909 0.474 0.879 0.923 0.846 CB 1.429 14 residues pruned to eliminate duplicates Z: 7 7.787 2.031 0.483 0.790 0.833 0.500 CB 0.982 Z: 8 4.512 1.812 0.222 0.384 0.571 0.286 CB 1.523 Z: 19 15.568 1.666 0.697 0.758 0.889 0.667 CB 1.160 19 residues pruned to eliminate duplicates Z: 10 10.003 1.736 0.677 0.771 0.778 0.667 CA 1.159 Z: 19 17.333 1.914 0.741 0.878 0.944 0.500 CB 0.941 16 residues pruned to eliminate duplicates Z: 10 20.377 1.878 0.928 0.775 1.000 0.667 CB 1.471 10 residues pruned to eliminate duplicates Z: 8 6.866 2.064 -0.219 0.761 1.000 0.857 CB 1.276 6 residues pruned to eliminate duplicates Z: 17 17.883 1.890 0.492 0.873 0.938 0.875 CB 1.232 17 residues pruned to eliminate duplicates Z: 14 24.120 2.009 0.904 0.825 0.923 0.538 CB 1.430 14 residues pruned to eliminate duplicates Z: 7 6.900 1.860 -0.097 0.895 1.000 0.833 CB 1.201 7 residues pruned to eliminate duplicates Z: 6 3.381 1.801 0.009 0.647 1.000 0.800 CB 0.726 Z: 10 9.641 1.765 0.421 0.786 0.889 0.889 CA 1.121 10 residues pruned to eliminate duplicates Z: 9 11.712 1.924 0.096 0.806 1.000 0.875 CB 1.504 8 residues pruned to eliminate duplicates Z: 18 21.617 2.021 0.737 0.852 0.824 0.588 CB 1.341 18 residues pruned to eliminate duplicates Z: 11 9.531 1.986 0.490 0.745 0.900 0.600 CB 0.909 11 residues pruned to eliminate duplicates Z: 18 17.872 1.972 0.236 0.890 0.941 0.941 CA 1.360 18 residues pruned to eliminate duplicates Z: 7 8.356 2.188 0.100 0.830 1.000 1.000 CB 1.066 7 residues pruned to eliminate duplicates Z: 6 9.128 1.736 0.589 0.829 1.000 0.800 CA 1.114 6 residues pruned to eliminate duplicates Z: 17 26.628 1.970 0.783 0.932 1.000 0.875 CB 1.324 17 residues pruned to eliminate duplicates Z: 6 5.258 1.618 1.171 0.689 1.000 0.400 CB 0.563 Z: 6 13.309 2.233 0.337 0.853 1.000 0.600 CB 1.473 7 residues pruned to eliminate duplicates Z: 19 16.894 1.939 0.562 0.880 0.944 0.722 CB 1.009 19 residues pruned to eliminate duplicates Z: 9 18.520 2.174 0.489 0.822 1.000 0.750 CB 1.530 9 residues pruned to eliminate duplicates Z: 21 19.591 1.929 0.484 0.875 1.000 0.750 CB 1.112 19 residues pruned to eliminate duplicates Z: 16 37.570 2.161 1.154 0.911 0.933 0.533 CB 1.582 16 residues pruned to eliminate duplicates Z: 18 18.787 1.955 0.455 0.875 1.000 0.706 CB 1.165 18 residues pruned to eliminate duplicates Z: 6 7.022 1.573 0.651 0.789 1.000 0.800 CB 0.938 Z: 8 12.189 1.931 0.227 0.760 1.000 0.857 CB 1.542 8 residues pruned to eliminate duplicates Z: 21 23.797 1.983 0.666 0.825 1.000 0.750 CB 1.216 21 residues pruned to eliminate duplicates Z: 7 14.153 1.989 0.436 0.833 1.000 0.667 CB 1.518 7 residues pruned to eliminate duplicates Z: 7 5.072 1.994 0.065 0.377 0.667 0.333 N 1.668 Z: 8 7.369 1.747 0.573 0.711 1.000 0.714 CB 0.837 7 residues pruned to eliminate duplicates Z: 17 19.836 2.024 0.669 0.906 0.938 0.750 CB 1.113 17 residues pruned to eliminate duplicates Z: 10 12.420 1.944 0.639 0.782 0.889 0.778 CA 1.141 11 residues pruned to eliminate duplicates Z: 14 19.310 2.000 0.945 0.908 0.923 0.692 CB 1.059 14 residues pruned to eliminate duplicates Z: 19 21.105 1.895 0.661 0.890 0.944 0.667 CB 1.204 19 residues pruned to eliminate duplicates Z: 7 3.325 1.457 -0.119 0.616 0.833 0.667 CB 1.136 Z: 15 19.931 1.803 0.720 0.869 1.000 0.643 CB 1.255 13 residues pruned to eliminate duplicates Z: 10 15.990 2.014 0.900 0.896 1.000 0.778 CB 0.998 10 residues pruned to eliminate duplicates Z: 17 30.099 2.072 0.533 0.924 1.000 0.812 CA 1.663 17 residues pruned to eliminate duplicates Z: 18 30.210 2.015 0.826 0.891 0.882 0.588 N 1.623 18 residues pruned to eliminate duplicates Z: 11 14.435 1.977 0.438 0.787 1.000 0.900 CA 1.247 11 residues pruned to eliminate duplicates Z: 17 28.038 2.063 0.793 0.917 1.000 0.812 CB 1.337 17 residues pruned to eliminate duplicates Z: 10 15.704 1.948 0.813 0.901 1.000 1.000 CB 1.058 10 residues pruned to eliminate duplicates Z: 11 19.467 1.882 0.819 0.871 1.000 0.600 CA 1.311 9 residues pruned to eliminate duplicates Z: 10 9.920 1.853 0.468 0.700 0.889 0.556 CB 1.139 7 residues pruned to eliminate duplicates Z: 12 16.111 2.028 0.464 0.880 0.909 0.818 CB 1.304 12 residues pruned to eliminate duplicates Z: 8 7.186 1.779 0.609 0.671 0.714 0.571 N 1.134 8 residues pruned to eliminate duplicates Z: 14 27.180 2.093 0.975 0.875 0.846 0.462 CA 1.568 14 residues pruned to eliminate duplicates Z: 11 12.597 1.749 0.513 0.843 0.900 0.700 CA 1.245 10 residues pruned to eliminate duplicates Z: 18 21.397 1.962 0.407 0.909 1.000 0.647 CA 1.335 18 residues pruned to eliminate duplicates Z: 12 10.595 1.860 0.257 0.718 0.818 0.545 CA 1.371 12 residues pruned to eliminate duplicates Z: 13 14.118 1.970 0.203 0.859 0.833 0.833 CA 1.519 13 residues pruned to eliminate duplicates Z: 14 20.287 1.936 0.890 0.897 1.000 0.769 CA 1.100 14 residues pruned to eliminate duplicates Z: 9 12.178 1.844 0.413 0.887 1.000 0.875 CA 1.191 9 residues pruned to eliminate duplicates Z: 17 30.109 2.112 0.897 0.868 0.875 0.688 CB 1.569 17 residues pruned to eliminate duplicates Z: 7 7.974 2.128 -0.169 0.795 1.000 0.667 CB 1.420 6 residues pruned to eliminate duplicates Z: 11 6.791 1.747 0.545 0.751 0.800 0.600 CB 0.795 11 residues pruned to eliminate duplicates Z: 7 10.035 1.972 0.095 0.676 1.000 0.833 N 1.614 Z: 11 12.184 1.988 0.242 0.845 0.800 0.600 CB 1.450 11 residues pruned to eliminate duplicates 7 1.662 1.791 -0.421 0.611 0.667 0.500 CB 0.883 ? Z: 21 26.443 1.876 0.951 0.862 0.900 0.450 CA 1.318 21 residues pruned to eliminate duplicates Z: 6 2.708 1.747 1.385 0.860 1.000 0.800 CB 0.214 Z: 10 19.586 2.091 0.678 0.838 1.000 0.556 CA 1.391 11 residues pruned to eliminate duplicates Z: 13 17.323 1.991 0.503 0.863 0.917 0.833 CA 1.338 13 residues pruned to eliminate duplicates Z: 17 32.847 2.116 1.113 0.827 0.875 0.312 CB 1.582 17 residues pruned to eliminate duplicates Z: 6 3.865 1.742 0.093 0.629 1.000 0.800 CB 0.804 6 residues pruned to eliminate duplicates Z: 12 15.227 1.866 0.289 0.855 0.909 0.636 CB 1.550 12 residues pruned to eliminate duplicates Z: 12 17.878 1.854 0.411 0.851 1.000 0.636 CA 1.525 12 residues pruned to eliminate duplicates Z: 8 7.736 1.742 0.563 0.398 1.000 0.714 CB 1.196 8 residues pruned to eliminate duplicates Z: 10 4.052 1.354 0.310 0.337 0.778 0.556 N 1.170 6 1.662 1.392 0.357 0.347 0.800 0.600 N 0.581 ? Z: 13 4.957 1.540 0.353 0.341 0.917 0.500 CB 0.891 Z: 7 2.395 1.612 0.775 0.403 0.667 0.500 CB 0.567 Z: 10 15.147 2.084 0.442 0.871 1.000 1.000 CB 1.226 10 residues pruned to eliminate duplicates Z: 9 7.855 1.822 0.310 0.753 0.875 0.500 CA 1.061 9 residues pruned to eliminate duplicates Z: 7 3.243 1.382 0.343 0.255 1.000 0.500 N 0.945 Z: 6 6.282 1.920 -0.185 0.832 1.000 0.800 CB 1.349 6 residues pruned to eliminate duplicates Z: 17 20.342 1.871 0.663 0.855 0.938 0.875 CB 1.287 17 residues pruned to eliminate duplicates Z: 14 15.399 1.928 0.328 0.834 0.923 0.615 CB 1.355 14 residues pruned to eliminate duplicates Z: 10 4.685 1.497 0.454 0.746 1.000 0.667 CB 0.576 10 residues pruned to eliminate duplicates Z: 7 5.648 1.705 0.597 0.305 0.833 0.500 CB 1.263 Z: 8 8.447 2.170 -0.227 0.806 1.000 0.714 CB 1.458 8 residues pruned to eliminate duplicates Z: 11 11.922 1.931 0.737 0.872 0.800 0.700 CB 1.024 11 residues pruned to eliminate duplicates Z: 16 7.763 1.913 0.287 0.368 0.733 0.400 CB 1.278 24 residues pruned to eliminate duplicates Z: 25 8.924 1.641 0.461 0.389 0.833 0.333 CB 1.026 20 residues pruned to eliminate duplicates Z: 7 4.337 1.482 0.673 0.365 0.833 0.500 O 0.991 Z: 19 28.454 1.934 1.108 0.837 0.833 0.333 CB 1.476 19 residues pruned to eliminate duplicates Z: 18 7.094 1.803 0.115 0.355 0.824 0.471 CB 1.216 15 residues pruned to eliminate duplicates Z: 6 3.091 1.479 0.330 0.408 0.800 0.400 O 0.968 6 residues pruned to eliminate duplicates Z: 7 15.030 2.141 0.388 0.858 1.000 1.000 CA 1.519 7 residues pruned to eliminate duplicates Z: 7 9.559 1.768 0.254 0.884 1.000 1.000 CB 1.271 7 residues pruned to eliminate duplicates Z: 6 2.627 1.528 0.543 0.524 0.800 0.400 CB 0.608 4 residues pruned to eliminate duplicates 8 1.363 1.400 0.323 0.341 0.714 0.429 CB 0.463 ? Z: 6 6.509 1.695 0.261 0.759 1.000 0.800 CB 1.082 Z: 9 6.394 1.937 0.057 0.649 0.875 0.750 CB 1.099 9 residues pruned to eliminate duplicates Z: 6 2.067 1.524 0.317 0.459 0.600 0.400 CB 0.801 5 residues pruned to eliminate duplicates Z: 6 2.833 1.506 0.374 0.478 0.600 0.600 CB 1.044 Z: 6 6.207 1.981 0.116 0.732 0.800 0.400 CB 1.273 6 residues pruned to eliminate duplicates Z: 21 23.558 1.916 0.571 0.908 0.950 0.700 CB 1.309 21 residues pruned to eliminate duplicates Z: 7 5.717 1.681 0.233 0.848 1.000 0.833 CB 0.835 Z: 6 4.279 1.709 0.684 0.286 0.600 0.600 O 1.410 Z: 10 8.400 1.897 0.574 0.778 0.667 0.556 CB 1.100 10 residues pruned to eliminate duplicates Z: 13 7.824 1.702 0.548 0.664 0.750 0.500 CB 0.982 13 residues pruned to eliminate duplicates Z: 11 12.199 1.842 0.321 0.821 1.000 0.800 CA 1.200 11 residues pruned to eliminate duplicates Z: 12 11.614 1.900 0.529 0.869 0.818 0.818 CA 1.076 12 residues pruned to eliminate duplicates Z: 8 10.028 1.827 0.629 0.574 0.857 0.714 CB 1.384 8 residues pruned to eliminate duplicates Z: 9 12.476 2.097 0.140 0.902 1.000 1.000 CA 1.316 9 residues pruned to eliminate duplicates Z: 10 11.790 1.854 0.010 0.909 1.000 0.889 CA 1.489 10 residues pruned to eliminate duplicates Z: 10 8.940 1.817 0.480 0.818 0.889 0.778 CB 0.946 Z: 17 15.188 1.889 0.385 0.896 0.938 0.625 CB 1.109 17 residues pruned to eliminate duplicates Z: 6 6.937 1.623 0.241 0.659 1.000 0.400 CB 1.330 5 residues pruned to eliminate duplicates Z: 11 15.455 1.840 1.023 0.878 1.000 0.700 CB 0.953 11 residues pruned to eliminate duplicates Z: 11 11.833 1.966 0.104 0.871 1.000 1.000 CB 1.258 11 residues pruned to eliminate duplicates Z: 15 9.640 1.843 0.178 0.451 0.857 0.643 CB 1.455 7 residues pruned to eliminate duplicates Z: 6 4.107 1.779 0.105 0.862 1.000 1.000 CB 0.686 Z: 13 7.219 1.790 0.187 0.426 0.833 0.333 CA 1.271 Z: 9 3.969 1.748 -0.086 0.534 0.750 0.625 CB 1.133 Z: 7 4.766 1.698 -0.005 0.523 0.833 0.500 O 1.351 Z: 7 2.193 1.503 -0.099 0.404 0.667 0.500 N 1.097 7 residues pruned to eliminate duplicates Z: 9 15.002 2.123 0.625 0.858 0.875 0.750 CB 1.294 9 residues pruned to eliminate duplicates Z: 16 24.801 2.041 0.532 0.875 0.933 0.800 CB 1.596 16 residues pruned to eliminate duplicates Z: 6 2.444 1.134 0.593 0.326 0.800 0.400 N 0.915 Z: 7 7.267 1.725 0.616 0.740 0.667 0.500 N 1.288 7 residues pruned to eliminate duplicates Z: 9 13.852 1.918 0.251 0.853 1.000 0.875 CA 1.508 9 residues pruned to eliminate duplicates Z: 6 4.943 1.538 0.733 0.437 0.800 0.600 CB 1.107 Z: 16 12.308 1.696 0.554 0.746 0.867 0.467 CB 1.116 16 residues pruned to eliminate duplicates Z: 7 3.197 1.595 0.282 0.497 0.833 0.500 CB 0.769 Z: 6 2.955 1.555 0.347 0.295 0.800 0.400 CB 0.991 Z: 9 3.416 1.395 0.056 0.358 0.875 0.375 CB 1.092 Z: 15 6.786 1.646 0.585 0.378 0.786 0.500 CB 1.008 Z: 10 16.711 1.878 0.545 0.868 1.000 1.000 CB 1.403 9 residues pruned to eliminate duplicates Z: 7 9.018 1.840 0.459 0.846 1.000 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 10 11.572 1.932 0.657 0.868 0.889 0.667 CB 0.991 10 residues pruned to eliminate duplicates Z: 10 17.203 1.992 0.751 0.874 1.000 0.778 CB 1.197 10 residues pruned to eliminate duplicates 8 1.945 1.275 0.195 0.360 0.714 0.429 N 0.785 ? Z: 6 2.320 1.370 0.556 0.296 0.800 0.600 CB 0.765 Z: 12 12.235 1.936 0.808 0.692 0.636 0.455 CB 1.389 12 residues pruned to eliminate duplicates Z: 10 11.489 1.879 0.586 0.856 0.889 0.778 CB 1.066 10 residues pruned to eliminate duplicates Z: 11 4.735 1.568 0.508 0.242 0.700 0.500 CB 1.219 10 residues pruned to eliminate duplicates Z: 19 14.666 2.005 0.125 0.897 0.944 0.778 CB 1.162 19 residues pruned to eliminate duplicates Z: 19 21.195 1.986 0.248 0.935 1.000 0.833 CB 1.404 19 residues pruned to eliminate duplicates Z: 8 8.328 1.912 0.277 0.774 1.000 0.571 CB 1.012 8 residues pruned to eliminate duplicates Z: 12 4.925 1.616 0.611 0.444 0.636 0.273 CB 0.950 Z: 6 2.484 1.345 0.430 0.370 0.800 0.800 N 0.829 Z: 7 4.260 1.454 0.513 0.295 0.833 0.333 CB 1.193 Z: 6 4.336 1.824 -0.183 0.600 1.000 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 7 2.805 1.312 0.225 0.364 0.833 0.333 O 0.990 Z: 6 3.380 1.451 0.425 0.367 0.800 0.400 N 1.054 Z: 13 7.563 1.525 0.235 0.731 0.917 0.667 CA 1.027 13 residues pruned to eliminate duplicates Z: 7 2.408 1.479 0.441 0.341 0.500 0.333 O 1.096 Z: 6 3.724 1.510 0.460 0.488 1.000 0.800 CB 0.765 7 residues pruned to eliminate duplicates Z: 20 12.815 1.755 0.194 0.607 0.947 0.684 CB 1.338 31 residues pruned to eliminate duplicates Z: 6 4.140 1.062 0.949 0.791 1.000 0.600 N 0.693 Z: 16 13.565 1.899 0.544 0.718 0.933 0.467 CB 1.050 16 residues pruned to eliminate duplicates Z: 8 2.592 1.471 -0.055 0.339 0.857 0.714 N 0.980 Z: 9 10.219 1.838 0.855 0.824 0.750 0.375 CB 1.068 9 residues pruned to eliminate duplicates Z: 8 9.676 1.850 0.318 0.895 1.000 0.857 CA 1.076 8 residues pruned to eliminate duplicates Z: 18 11.659 1.919 0.228 0.838 0.882 0.765 CB 1.017 18 residues pruned to eliminate duplicates Z: 12 15.061 1.769 0.890 0.685 0.909 0.636 CB 1.261 12 residues pruned to eliminate duplicates Z: 6 5.930 1.739 0.633 0.588 1.000 0.600 CB 0.858 6 residues pruned to eliminate duplicates Z: 6 5.888 1.671 0.196 0.654 1.000 0.600 CB 1.143 Z: 14 17.394 1.918 0.623 0.869 0.923 0.538 CA 1.227 14 residues pruned to eliminate duplicates Z: 14 5.906 1.538 0.389 0.301 0.923 0.538 N 1.037 14 residues pruned to eliminate duplicates Z: 12 4.968 1.420 0.181 0.745 1.000 0.545 CA 0.717 12 residues pruned to eliminate duplicates Z: 15 12.106 1.845 0.664 0.763 0.857 0.786 CB 0.974 15 residues pruned to eliminate duplicates Z: 9 10.683 1.886 0.337 0.730 0.875 0.750 N 1.392 9 residues pruned to eliminate duplicates Z: 16 10.506 1.585 0.210 0.783 1.000 0.733 CB 1.102 16 residues pruned to eliminate duplicates Z: 9 2.936 1.648 0.089 0.264 0.625 0.375 CB 1.211 8 residues pruned to eliminate duplicates Z: 8 2.665 1.346 0.420 0.549 0.571 0.571 CB 0.879 6 1.188 0.934 0.613 0.453 0.800 0.600 C 0.463 ? Z: 6 3.549 1.477 0.625 0.280 0.800 0.600 CB 1.059 Z: 10 3.566 1.357 0.527 0.249 0.778 0.667 C 0.985 Z: 8 12.186 1.858 0.525 0.757 1.000 0.571 CB 1.294 8 residues pruned to eliminate duplicates Z: 6 5.673 1.756 0.388 0.415 1.000 0.600 CB 1.138 Z: 12 6.149 1.670 0.265 0.435 0.909 0.636 CB 1.032 Z: 6 2.946 1.391 0.369 0.361 1.000 0.600 CB 0.804 Z: 10 15.286 1.966 0.259 0.777 1.000 0.889 CA 1.612 11 residues pruned to eliminate duplicates Z: 12 4.781 1.552 0.403 0.321 0.818 0.364 CB 0.985 Z: 6 3.780 1.353 0.484 0.631 1.000 0.800 N 0.745 7 1.822 1.422 0.589 0.360 1.000 0.833 CB 0.382 ? Z: 8 3.683 1.209 0.564 0.418 1.000 0.714 CB 0.802 Z: 8 3.089 1.414 0.782 0.266 0.571 0.429 N 1.059 Z: 6 3.020 1.318 0.394 0.391 0.800 0.600 CB 1.031 Z: 7 2.762 1.724 0.099 0.365 0.833 0.333 CB 0.825 6 residues pruned to eliminate duplicates Z: 9 2.866 1.672 0.151 0.392 0.625 0.250 CB 0.944 6 1.318 1.742 -0.126 0.476 0.800 0.400 CB 0.496 ? Z: 7 5.119 1.410 0.437 0.741 0.833 0.833 O 0.998 7 residues pruned to eliminate duplicates Z: 6 3.239 1.702 0.635 0.299 0.600 0.600 CB 1.086 Z: 11 3.500 1.441 0.505 0.402 0.800 0.500 CB 0.707 11 residues pruned to eliminate duplicates Z: 8 4.666 1.785 0.250 0.340 1.000 0.286 CA 0.941 Using tripeptides from previous cycle as seeds Z: 6 5.192 1.536 0.275 0.491 1.000 1.000 O 1.197 6 residues pruned to eliminate duplicates Z: 17 29.369 2.019 0.552 0.896 0.938 0.750 CA 1.790 18 residues pruned to eliminate duplicates Z: 12 15.530 1.952 0.610 0.796 0.818 0.545 CA 1.405 11 residues pruned to eliminate duplicates Z: 18 25.645 2.019 0.359 0.929 1.000 0.824 CB 1.586 17 residues pruned to eliminate duplicates Z: 18 21.354 2.039 0.520 0.836 0.882 0.824 CB 1.417 18 residues pruned to eliminate duplicates Z: 19 23.907 1.980 0.736 0.832 0.833 0.611 CB 1.477 19 residues pruned to eliminate duplicates Z: 19 31.628 2.071 0.820 0.863 0.944 0.500 N 1.536 18 residues pruned to eliminate duplicates Z: 17 39.937 2.123 0.920 0.923 1.000 0.750 N 1.722 18 residues pruned to eliminate duplicates Z: 17 29.561 2.106 0.882 0.880 0.812 0.500 N 1.664 17 residues pruned to eliminate duplicates Z: 19 27.301 1.992 0.813 0.831 0.944 0.556 N 1.418 19 residues pruned to eliminate duplicates Z: 18 33.977 2.066 1.053 0.828 0.941 0.588 CB 1.555 20 residues pruned to eliminate duplicates Z: 19 36.692 2.068 1.066 0.873 0.944 0.667 CB 1.562 17 residues pruned to eliminate duplicates Z: 18 34.952 2.021 1.040 0.879 0.941 0.588 CB 1.585 18 residues pruned to eliminate duplicates Z: 19 32.479 1.959 1.065 0.828 1.000 0.611 CB 1.425 19 residues pruned to eliminate duplicates Z: 11 20.416 1.797 1.158 0.686 1.000 0.700 CA 1.404 11 residues pruned to eliminate duplicates Z: 19 27.171 2.023 1.001 0.843 0.833 0.333 CB 1.414 19 residues pruned to eliminate duplicates Z: 15 24.782 2.079 1.038 0.824 0.786 0.143 CB 1.503 15 residues pruned to eliminate duplicates Z: 12 21.531 1.956 1.187 0.742 0.909 0.364 CB 1.345 12 residues pruned to eliminate duplicates Z: 7 4.917 1.579 0.236 0.448 0.833 0.333 CB 1.301 Z: 12 15.800 2.021 0.395 0.895 1.000 0.727 CB 1.211 10 residues pruned to eliminate duplicates Z: 12 14.281 2.018 0.522 0.849 0.909 0.727 CB 1.143 12 residues pruned to eliminate duplicates Z: 10 15.032 1.974 0.747 0.850 1.000 0.778 CB 1.077 10 residues pruned to eliminate duplicates Z: 11 12.336 1.870 0.498 0.873 1.000 0.800 CB 1.014 11 residues pruned to eliminate duplicates Z: 12 12.872 1.883 0.554 0.809 0.909 0.818 CB 1.115 12 residues pruned to eliminate duplicates Z: 11 16.738 2.016 0.627 0.800 1.000 0.900 CB 1.241 11 residues pruned to eliminate duplicates Z: 12 13.662 1.894 0.595 0.817 0.909 0.727 CB 1.139 12 residues pruned to eliminate duplicates Z: 10 18.940 2.000 1.017 0.870 1.000 0.778 CB 1.142 10 residues pruned to eliminate duplicates Z: 11 12.874 1.831 1.118 0.781 0.800 0.500 CB 1.024 11 residues pruned to eliminate duplicates Z: 10 14.030 2.012 0.910 0.874 0.889 0.778 CB 0.997 10 residues pruned to eliminate duplicates Z: 11 17.407 2.014 0.813 0.848 1.000 0.900 CB 1.118 11 residues pruned to eliminate duplicates Z: 10 14.637 1.997 0.667 0.851 0.889 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 12 12.418 1.750 0.705 0.675 0.909 0.545 CB 1.175 12 residues pruned to eliminate duplicates Z: 10 14.556 2.057 0.440 0.779 1.000 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 11 15.129 1.930 0.795 0.712 0.900 0.500 CB 1.266 11 residues pruned to eliminate duplicates Z: 10 16.083 2.023 0.669 0.843 0.889 0.778 CB 1.330 10 residues pruned to eliminate duplicates Z: 10 11.607 2.026 0.517 0.758 0.889 0.667 CB 1.126 10 residues pruned to eliminate duplicates Z: 10 13.223 2.029 0.616 0.751 0.889 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 11 14.199 1.924 0.723 0.771 0.900 0.800 CA 1.184 11 residues pruned to eliminate duplicates Z: 25 11.083 1.669 0.315 0.416 0.792 0.375 N 1.421 11 residues pruned to eliminate duplicates Z: 8 14.206 2.086 0.283 0.820 1.000 0.429 CB 1.519 8 residues pruned to eliminate duplicates Z: 11 14.735 2.018 0.387 0.704 0.900 0.300 CB 1.536 10 residues pruned to eliminate duplicates Z: 8 17.558 2.126 0.339 0.901 1.000 0.714 CB 1.664 25 residues pruned to eliminate duplicates Z: 9 14.051 1.856 0.349 0.865 1.000 0.750 N 1.455 9 residues pruned to eliminate duplicates Z: 11 19.373 2.035 0.358 0.780 1.000 0.700 CB 1.732 9 residues pruned to eliminate duplicates Z: 8 14.804 2.001 0.254 0.899 1.000 1.000 CB 1.595 8 residues pruned to eliminate duplicates Z: 14 12.062 1.929 0.272 0.594 0.846 0.615 N 1.473 14 residues pruned to eliminate duplicates Z: 15 10.232 1.751 0.133 0.425 1.000 0.643 N 1.490 12 residues pruned to eliminate duplicates Z: 10 6.404 1.559 0.519 0.448 0.889 0.333 CA 1.070 9 residues pruned to eliminate duplicates Z: 14 16.870 1.922 0.459 0.835 0.846 0.692 CB 1.478 14 residues pruned to eliminate duplicates Z: 21 18.428 1.917 0.427 0.674 0.950 0.500 CB 1.351 22 residues pruned to eliminate duplicates Z: 14 17.001 1.916 0.444 0.855 0.923 0.615 CB 1.363 14 residues pruned to eliminate duplicates Z: 22 17.627 1.841 0.520 0.610 0.905 0.286 CB 1.369 22 residues pruned to eliminate duplicates Z: 14 17.507 1.827 0.596 0.838 1.000 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 22 19.347 1.942 0.401 0.635 0.905 0.429 CB 1.512 21 residues pruned to eliminate duplicates Z: 14 19.570 1.884 0.471 0.841 1.000 0.615 CA 1.461 14 residues pruned to eliminate duplicates Z: 24 16.700 1.851 0.302 0.588 0.957 0.435 CB 1.389 22 residues pruned to eliminate duplicates Z: 14 17.699 1.966 0.318 0.852 0.923 0.769 CB 1.519 14 residues pruned to eliminate duplicates Z: 14 9.778 1.731 0.349 0.588 0.923 0.462 CB 1.157 15 residues pruned to eliminate duplicates Z: 12 16.645 1.910 0.347 0.825 1.000 0.455 CA 1.472 12 residues pruned to eliminate duplicates Z: 12 4.900 1.756 0.067 0.290 0.818 0.273 CB 1.219 12 residues pruned to eliminate duplicates Z: 13 4.965 1.706 0.077 0.371 0.833 0.417 CB 1.075 13 residues pruned to eliminate duplicates Z: 9 4.242 1.605 -0.082 0.567 1.000 0.375 CB 0.953 9 residues pruned to eliminate duplicates Z: 11 6.011 1.794 0.227 0.417 1.000 0.300 CB 0.942 11 residues pruned to eliminate duplicates Z: 8 7.732 1.989 0.196 0.327 1.000 0.143 CB 1.487 8 residues pruned to eliminate duplicates Z: 14 8.425 1.806 0.298 0.374 0.923 0.308 CB 1.235 14 residues pruned to eliminate duplicates Z: 6 5.369 1.616 0.579 0.313 1.000 0.600 CA 1.157 6 residues pruned to eliminate duplicates Z: 6 2.565 1.760 -0.257 0.320 0.800 0.200 N 1.338 6 residues pruned to eliminate duplicates Z: 13 7.371 1.933 0.251 0.331 0.833 0.500 CB 1.270 13 residues pruned to eliminate duplicates Z: 16 10.406 1.892 0.350 0.382 0.933 0.267 CB 1.278 17 residues pruned to eliminate duplicates Z: 11 9.445 1.695 0.417 0.708 0.800 0.400 N 1.286 11 residues pruned to eliminate duplicates Z: 13 10.999 1.910 0.571 0.613 0.750 0.417 CB 1.268 13 residues pruned to eliminate duplicates Z: 13 13.573 1.866 0.784 0.708 0.833 0.583 CB 1.169 13 residues pruned to eliminate duplicates Z: 10 23.671 2.122 0.794 0.901 1.000 0.889 CA 1.479 10 residues pruned to eliminate duplicates Z: 12 15.623 1.913 1.018 0.818 0.818 0.273 CB 1.131 12 residues pruned to eliminate duplicates Z: 16 15.302 1.946 0.681 0.631 0.933 0.400 CB 1.144 16 residues pruned to eliminate duplicates Z: 16 12.197 1.937 0.787 0.542 0.733 0.400 CB 1.190 16 residues pruned to eliminate duplicates Z: 16 18.662 1.975 0.847 0.527 0.933 0.467 CB 1.378 15 residues pruned to eliminate duplicates Z: 13 14.310 1.860 0.808 0.791 0.833 0.333 CB 1.143 13 residues pruned to eliminate duplicates Z: 15 19.395 1.899 0.903 0.627 1.000 0.571 CB 1.272 15 residues pruned to eliminate duplicates Z: 12 7.337 1.804 0.803 0.243 0.727 0.182 CB 1.260 12 residues pruned to eliminate duplicates Z: 7 2.416 1.653 0.413 0.088 0.833 0.333 CB 0.862 7 residues pruned to eliminate duplicates Z: 11 8.168 1.721 0.241 0.645 0.900 0.500 CA 1.173 11 residues pruned to eliminate duplicates Z: 7 8.784 1.912 -0.025 0.870 1.000 0.667 CA 1.404 7 residues pruned to eliminate duplicates Z: 10 9.114 1.844 0.173 0.660 1.000 1.000 CB 1.211 10 residues pruned to eliminate duplicates Z: 10 7.384 1.766 0.437 0.609 0.889 0.444 CB 0.984 10 residues pruned to eliminate duplicates Z: 10 8.475 1.738 0.326 0.541 1.000 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 22 10.531 1.739 0.399 0.439 0.905 0.571 CB 1.111 18 residues pruned to eliminate duplicates Z: 10 8.996 1.762 0.516 0.666 0.889 0.889 CB 1.084 10 residues pruned to eliminate duplicates Z: 10 7.870 1.785 0.452 0.633 0.889 0.667 CB 1.004 10 residues pruned to eliminate duplicates Z: 11 9.543 1.817 0.201 0.653 1.000 0.700 CA 1.200 11 residues pruned to eliminate duplicates Z: 20 9.068 1.950 0.390 0.432 0.842 0.474 CB 0.978 53 residues pruned to eliminate duplicates Z: 6 7.024 2.271 -0.069 0.739 1.000 0.800 CB 1.200 6 residues pruned to eliminate duplicates Z: 14 8.953 2.054 0.164 0.441 0.846 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 18 7.167 1.905 0.182 0.347 0.765 0.471 CB 1.192 18 residues pruned to eliminate duplicates Z: 18 7.891 1.952 0.168 0.383 0.765 0.471 CB 1.242 18 residues pruned to eliminate duplicates Z: 21 9.385 1.961 0.279 0.426 0.800 0.450 CB 1.129 21 residues pruned to eliminate duplicates Z: 15 8.985 2.072 0.155 0.427 0.714 0.500 CB 1.515 15 residues pruned to eliminate duplicates Z: 18 9.981 1.904 0.265 0.453 0.765 0.353 CB 1.379 18 residues pruned to eliminate duplicates Z: 10 4.908 1.643 0.225 0.430 1.000 0.444 CB 0.874 Z: 6 3.965 1.777 0.487 0.311 0.800 0.600 CB 1.034 6 residues pruned to eliminate duplicates Z: 6 7.747 2.030 0.185 0.490 1.000 0.600 CB 1.455 6 residues pruned to eliminate duplicates Z: 21 19.569 1.777 1.052 0.640 0.850 0.450 CB 1.238 40 residues pruned to eliminate duplicates Z: 6 5.160 1.328 1.089 0.492 0.800 0.200 O 1.047 6 residues pruned to eliminate duplicates Z: 22 11.567 1.749 0.714 0.675 0.762 0.667 CB 0.941 22 residues pruned to eliminate duplicates Z: 18 7.106 1.824 0.639 0.423 0.706 0.471 CB 0.885 18 residues pruned to eliminate duplicates Z: 14 11.712 1.880 0.598 0.625 0.692 0.538 CB 1.389 14 residues pruned to eliminate duplicates Z: 14 13.552 1.828 0.612 0.714 0.769 0.538 CB 1.366 14 residues pruned to eliminate duplicates Z: 19 14.891 1.845 0.541 0.543 0.833 0.389 CB 1.421 19 residues pruned to eliminate duplicates Z: 15 14.052 1.810 0.716 0.620 0.857 0.357 CB 1.259 15 residues pruned to eliminate duplicates Z: 24 13.962 1.882 0.634 0.469 0.739 0.391 CB 1.322 24 residues pruned to eliminate duplicates Z: 12 8.457 1.764 0.612 0.427 0.818 0.182 CB 1.182 12 residues pruned to eliminate duplicates Z: 21 15.106 1.761 0.987 0.475 0.750 0.300 N 1.320 21 residues pruned to eliminate duplicates Z: 18 12.606 1.827 0.714 0.502 0.765 0.176 CB 1.274 18 residues pruned to eliminate duplicates Z: 20 21.095 1.889 0.742 0.668 0.895 0.526 CB 1.407 22 residues pruned to eliminate duplicates Z: 17 28.457 2.006 0.986 0.843 0.938 0.438 CB 1.418 19 residues pruned to eliminate duplicates Z: 12 14.011 1.803 0.728 0.757 0.909 0.364 CB 1.187 12 residues pruned to eliminate duplicates Z: 20 16.883 1.866 0.749 0.638 0.789 0.211 CA 1.321 20 residues pruned to eliminate duplicates Z: 6 5.685 1.928 0.956 0.406 0.800 0.400 CA 0.930 6 residues pruned to eliminate duplicates Z: 7 6.885 1.756 0.673 0.511 0.667 0.333 CA 1.420 7 residues pruned to eliminate duplicates Z: 7 6.763 1.959 0.266 0.612 0.667 0.500 CA 1.503 7 residues pruned to eliminate duplicates Z: 10 7.441 1.782 0.260 0.620 0.889 0.556 N 1.109 9 residues pruned to eliminate duplicates Z: 10 14.129 1.861 0.548 0.798 1.000 0.667 CA 1.260 12 residues pruned to eliminate duplicates Z: 7 10.245 1.742 0.619 0.757 1.000 0.667 N 1.180 7 residues pruned to eliminate duplicates Z: 14 9.940 1.757 0.420 0.460 0.923 0.385 N 1.247 10 residues pruned to eliminate duplicates Z: 10 12.683 1.862 0.473 0.781 1.000 0.667 N 1.203 10 residues pruned to eliminate duplicates Z: 11 12.393 1.782 0.444 0.799 1.000 0.900 N 1.173 10 residues pruned to eliminate duplicates Z: 10 10.458 1.835 0.294 0.802 1.000 0.778 CA 1.127 10 residues pruned to eliminate duplicates Z: 12 10.924 1.729 0.533 0.614 0.909 0.636 N 1.228 12 residues pruned to eliminate duplicates Z: 12 8.844 1.874 0.449 0.614 0.727 0.545 CA 1.212 12 residues pruned to eliminate duplicates Z: 13 10.511 1.758 0.374 0.701 0.917 0.667 CA 1.141 12 residues pruned to eliminate duplicates Z: 10 12.389 1.803 0.434 0.866 1.000 0.889 N 1.169 10 residues pruned to eliminate duplicates Z: 13 7.976 1.869 0.328 0.575 0.750 0.417 CB 1.150 13 residues pruned to eliminate duplicates Z: 10 9.864 1.988 0.395 0.810 0.889 0.556 CB 1.018 10 residues pruned to eliminate duplicates Z: 9 11.092 2.013 0.662 0.778 0.875 0.875 CB 1.048 9 residues pruned to eliminate duplicates Z: 15 20.638 1.961 0.714 0.838 1.000 0.643 CB 1.227 15 residues pruned to eliminate duplicates Z: 15 16.363 1.929 0.693 0.595 0.929 0.643 CA 1.317 15 residues pruned to eliminate duplicates Z: 14 16.800 1.962 1.043 0.748 0.769 0.615 CB 1.211 14 residues pruned to eliminate duplicates Z: 17 30.193 2.028 0.921 0.913 1.000 0.875 CB 1.371 17 residues pruned to eliminate duplicates Z: 18 23.920 2.036 0.735 0.854 0.941 0.765 CB 1.289 18 residues pruned to eliminate duplicates Z: 19 19.322 1.807 0.826 0.683 0.944 0.722 CB 1.236 19 residues pruned to eliminate duplicates Z: 18 27.980 1.965 0.875 0.871 0.941 0.647 CA 1.428 18 residues pruned to eliminate duplicates Z: 14 24.165 2.050 0.880 0.909 1.000 0.846 CB 1.234 14 residues pruned to eliminate duplicates Z: 21 20.782 1.932 0.656 0.723 0.900 0.800 CB 1.320 21 residues pruned to eliminate duplicates Z: 17 27.834 2.078 0.775 0.923 1.000 0.750 CB 1.326 18 residues pruned to eliminate duplicates Z: 17 22.325 2.044 0.579 0.912 0.938 0.750 CB 1.306 17 residues pruned to eliminate duplicates Z: 8 5.156 1.583 0.734 0.611 0.857 0.571 CA 0.745 8 residues pruned to eliminate duplicates Z: 9 3.659 1.710 0.309 0.165 0.750 0.625 N 1.158 6 residues pruned to eliminate duplicates Z: 8 5.142 1.361 0.412 0.565 0.857 0.429 CA 1.108 6 residues pruned to eliminate duplicates Z: 12 19.901 1.920 0.714 0.783 1.000 0.636 CB 1.421 11 residues pruned to eliminate duplicates Z: 10 14.277 1.861 0.605 0.686 1.000 0.333 CB 1.343 10 residues pruned to eliminate duplicates Z: 15 10.955 1.959 0.434 0.518 0.857 0.571 CB 1.194 18 residues pruned to eliminate duplicates Z: 10 10.407 1.927 0.530 0.699 0.778 0.556 CB 1.262 10 residues pruned to eliminate duplicates Z: 12 10.452 1.880 0.618 0.593 0.818 0.545 CB 1.159 12 residues pruned to eliminate duplicates Z: 19 10.465 1.714 0.615 0.464 0.833 0.444 CB 1.110 13 residues pruned to eliminate duplicates Z: 10 14.702 1.933 0.653 0.744 0.889 0.667 CA 1.387 10 residues pruned to eliminate duplicates Z: 8 7.526 1.869 0.638 0.599 0.714 0.429 N 1.184 8 residues pruned to eliminate duplicates Z: 21 12.063 1.754 0.517 0.495 0.900 0.650 CB 1.132 24 residues pruned to eliminate duplicates Z: 10 17.117 1.948 0.758 0.755 0.889 0.444 CA 1.493 10 residues pruned to eliminate duplicates Z: 11 6.977 1.590 0.640 0.528 0.800 0.500 CB 1.029 11 residues pruned to eliminate duplicates Z: 13 8.008 1.600 0.658 0.564 0.667 0.333 CA 1.229 13 residues pruned to eliminate duplicates Z: 7 2.638 1.558 0.679 0.271 0.667 0.167 CB 0.801 6 residues pruned to eliminate duplicates Z: 6 2.347 1.288 0.926 0.301 0.800 0.400 CB 0.660 Z: 6 6.744 1.995 0.279 0.472 1.000 0.800 N 1.216 15 residues pruned to eliminate duplicates Z: 11 8.396 1.970 0.273 0.400 0.900 0.600 CA 1.307 11 residues pruned to eliminate duplicates Z: 13 10.613 1.855 0.487 0.417 0.917 0.417 CA 1.321 13 residues pruned to eliminate duplicates Z: 12 11.389 1.913 0.607 0.446 1.000 0.455 CB 1.181 12 residues pruned to eliminate duplicates Z: 11 11.820 1.981 0.419 0.478 1.000 0.700 CB 1.359 11 residues pruned to eliminate duplicates Z: 13 10.439 1.825 0.544 0.397 0.917 0.500 CB 1.301 13 residues pruned to eliminate duplicates Z: 7 6.094 1.942 0.255 0.188 1.000 0.333 CB 1.483 11 residues pruned to eliminate duplicates Z: 17 17.083 2.033 0.528 0.709 0.938 0.500 CB 1.214 17 residues pruned to eliminate duplicates Z: 25 17.903 2.033 0.287 0.730 0.958 0.667 CB 1.186 25 residues pruned to eliminate duplicates Z: 14 14.015 2.120 0.301 0.539 1.000 0.385 CA 1.356 14 residues pruned to eliminate duplicates Z: 23 13.693 1.932 0.318 0.567 0.864 0.500 CB 1.244 23 residues pruned to eliminate duplicates Z: 21 15.874 2.047 0.502 0.541 0.900 0.650 CB 1.232 21 residues pruned to eliminate duplicates Z: 15 15.531 2.081 0.277 0.846 1.000 0.786 CA 1.160 15 residues pruned to eliminate duplicates Z: 24 22.063 2.037 0.496 0.693 0.913 0.522 CB 1.386 24 residues pruned to eliminate duplicates Z: 20 21.046 2.081 0.504 0.713 0.947 0.632 CA 1.343 20 residues pruned to eliminate duplicates Z: 21 22.622 2.096 0.481 0.680 1.000 0.650 CA 1.381 21 residues pruned to eliminate duplicates Z: 26 19.883 1.933 0.616 0.728 0.920 0.720 CB 1.127 26 residues pruned to eliminate duplicates Z: 26 23.409 1.992 0.657 0.687 0.960 0.640 CB 1.244 26 residues pruned to eliminate duplicates Z: 17 20.930 2.045 0.529 0.904 0.938 0.500 CB 1.272 17 residues pruned to eliminate duplicates Z: 21 25.564 2.081 0.820 0.695 0.950 0.550 CB 1.329 21 residues pruned to eliminate duplicates Z: 21 18.115 2.008 0.751 0.676 0.850 0.550 CB 1.152 21 residues pruned to eliminate duplicates Z: 25 16.126 1.974 0.516 0.636 0.875 0.542 CB 1.107 25 residues pruned to eliminate duplicates Z: 24 18.704 2.006 0.720 0.614 0.826 0.391 CB 1.228 24 residues pruned to eliminate duplicates Z: 25 21.348 1.945 0.820 0.692 0.875 0.458 CB 1.180 25 residues pruned to eliminate duplicates Z: 9 7.399 1.780 0.953 0.596 0.875 0.625 CB 0.785 9 residues pruned to eliminate duplicates Z: 18 26.609 1.992 1.197 0.888 1.000 0.588 CB 1.062 18 residues pruned to eliminate duplicates Z: 9 6.990 1.771 0.951 0.634 0.875 0.375 CB 0.720 9 residues pruned to eliminate duplicates 286 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 9 E: 18 F: 6 G: 12 H: 10 I: 11 J: 11 K: 23 L: 25 M: 21 N: 15 O: 7 P: 17 Q: 16 R: 17 S: 24 T: 25 CC for partial structure against native data = 23.84 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.454, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.520, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3174 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 598 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.872 2.190 0.382 0.841 1.000 0.571 CB 1.292 B: 17 31.441 2.092 0.786 0.902 0.938 0.688 CB 1.600 C: 15 29.727 2.219 0.468 0.944 1.000 0.929 CB 1.689 15 residues pruned to eliminate duplicates D: 12 13.568 1.861 0.377 0.822 1.000 0.727 CB 1.208 E: 17 31.287 2.137 0.680 0.878 0.938 0.688 CB 1.686 17 residues pruned to eliminate duplicates F: 16 31.438 2.153 1.052 0.913 0.867 0.533 CB 1.501 17 residues pruned to eliminate duplicates G: 11 10.637 1.812 0.554 0.836 1.000 0.800 CB 0.894 H: 6 9.815 2.237 0.119 0.804 1.000 1.000 CB 1.345 6 residues pruned to eliminate duplicates I: 13 13.523 1.714 0.459 0.742 0.917 0.750 N 1.371 J: 12 13.285 1.907 0.629 0.832 0.909 0.545 CB 1.065 11 residues pruned to eliminate duplicates K: 11 20.746 2.068 0.836 0.790 1.000 0.400 CB 1.339 L: 6 4.998 2.041 -0.090 0.620 1.000 0.600 CB 1.075 M: 15 12.133 1.846 0.448 0.502 0.786 0.429 N 1.541 N: 9 12.011 1.847 0.144 0.904 1.000 1.000 CA 1.431 O: 20 20.167 1.995 0.687 0.819 0.895 0.474 CB 1.166 P: 17 22.339 2.008 0.554 0.878 0.938 0.688 CA 1.385 Q: 10 10.465 1.816 0.255 0.800 1.000 0.778 N 1.177 10 residues pruned to eliminate duplicates R: 13 14.581 1.958 0.201 0.850 0.917 0.750 CB 1.447 13 residues pruned to eliminate duplicates S: 8 5.767 1.826 0.307 0.379 1.000 0.571 CB 1.040 T: 6 4.813 1.790 0.053 0.399 1.000 0.600 CB 1.270 U: 18 20.130 1.945 0.664 0.928 0.941 0.706 CB 1.123 18 residues pruned to eliminate duplicates V: 12 21.081 2.057 0.646 0.839 1.000 0.636 CA 1.402 10 residues pruned to eliminate duplicates W: 14 16.035 1.855 0.457 0.837 0.846 0.692 CB 1.455 X: 17 31.165 2.072 0.648 0.899 1.000 0.812 CB 1.631 17 residues pruned to eliminate duplicates Y: 10 17.012 2.087 0.573 0.896 0.889 0.778 CA 1.393 11 residues pruned to eliminate duplicates Z: 8 17.344 2.019 0.553 0.864 1.000 1.000 CA 1.533 9 residues pruned to eliminate duplicates Z: 11 5.782 1.801 0.194 0.776 0.900 0.700 CB 0.741 11 residues pruned to eliminate duplicates Z: 7 6.520 1.675 0.330 0.736 1.000 0.500 N 0.967 7 residues pruned to eliminate duplicates Z: 6 10.271 1.862 0.289 0.844 1.000 0.800 CB 1.423 Z: 13 12.503 1.743 0.423 0.855 0.917 0.833 CB 1.172 13 residues pruned to eliminate duplicates Z: 14 12.952 1.566 0.543 0.851 1.000 0.846 N 1.100 13 residues pruned to eliminate duplicates Z: 11 14.505 2.047 0.224 0.879 1.000 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 8 8.211 1.855 0.407 0.537 0.857 0.286 CB 1.338 Z: 10 9.610 1.904 0.439 0.792 0.889 0.556 CB 1.018 Z: 11 14.467 1.935 0.482 0.838 1.000 0.900 CB 1.192 11 residues pruned to eliminate duplicates Z: 7 4.130 1.768 0.108 0.313 1.000 0.667 CB 1.060 7 residues pruned to eliminate duplicates Z: 9 19.889 2.019 0.864 0.873 0.875 0.875 CA 1.555 9 residues pruned to eliminate duplicates Z: 16 14.295 1.920 0.199 0.843 0.933 0.800 CB 1.279 16 residues pruned to eliminate duplicates Z: 12 10.742 1.764 0.540 0.720 0.909 0.636 CA 1.075 10 residues pruned to eliminate duplicates Z: 17 29.957 2.048 0.959 0.888 0.875 0.375 CB 1.537 17 residues pruned to eliminate duplicates Z: 9 4.202 1.646 0.299 0.448 0.875 0.375 CB 0.838 Z: 14 16.280 1.819 0.750 0.833 0.846 0.615 CB 1.257 14 residues pruned to eliminate duplicates Z: 9 9.871 1.894 0.393 0.681 0.875 0.625 CB 1.280 9 residues pruned to eliminate duplicates Z: 8 14.944 2.050 0.388 0.788 1.000 0.857 CA 1.542 8 residues pruned to eliminate duplicates Z: 14 18.324 1.935 0.605 0.836 0.846 0.615 CB 1.448 14 residues pruned to eliminate duplicates Z: 19 29.157 2.033 0.590 0.887 1.000 0.611 CB 1.533 17 residues pruned to eliminate duplicates Z: 6 5.063 1.533 0.605 0.293 1.000 0.600 C 1.160 Z: 8 13.064 2.110 0.285 0.778 1.000 0.714 CB 1.425 8 residues pruned to eliminate duplicates Z: 9 4.659 1.791 0.351 0.307 0.625 0.250 CB 1.350 7 residues pruned to eliminate duplicates Z: 11 22.053 2.143 0.803 0.837 1.000 0.900 CA 1.350 12 residues pruned to eliminate duplicates Z: 11 15.235 2.014 0.579 0.883 0.900 0.800 CB 1.217 12 residues pruned to eliminate duplicates Z: 6 2.493 1.848 -0.014 0.434 0.600 0.400 CB 1.092 Z: 16 29.480 2.085 0.988 0.922 0.933 0.667 CB 1.383 16 residues pruned to eliminate duplicates Z: 16 27.815 2.102 0.984 0.860 0.800 0.467 CB 1.583 16 residues pruned to eliminate duplicates Z: 6 5.873 1.930 -0.232 0.843 1.000 0.800 CB 1.319 6 residues pruned to eliminate duplicates Z: 9 15.732 2.115 0.607 0.844 0.750 0.625 CB 1.624 10 residues pruned to eliminate duplicates Z: 12 21.747 1.941 0.985 0.881 1.000 0.727 CB 1.232 13 residues pruned to eliminate duplicates Z: 14 16.138 1.933 0.372 0.829 0.846 0.692 CA 1.501 14 residues pruned to eliminate duplicates Z: 8 11.899 2.053 0.224 0.898 1.000 0.429 CB 1.281 8 residues pruned to eliminate duplicates Z: 8 20.168 1.907 1.137 0.838 1.000 0.714 N 1.398 Z: 14 20.921 1.956 0.492 0.845 0.923 0.615 CB 1.602 14 residues pruned to eliminate duplicates Z: 10 23.202 2.175 0.797 0.900 1.000 0.667 CB 1.413 10 residues pruned to eliminate duplicates Z: 19 26.362 2.065 0.755 0.842 0.833 0.556 CB 1.533 19 residues pruned to eliminate duplicates Z: 16 10.440 1.719 0.616 0.470 0.867 0.667 CB 1.154 16 residues pruned to eliminate duplicates Z: 18 23.236 1.930 0.982 0.885 0.882 0.706 CB 1.205 16 residues pruned to eliminate duplicates Z: 15 15.862 1.848 0.474 0.759 0.857 0.571 CB 1.442 15 residues pruned to eliminate duplicates Z: 8 17.057 2.097 0.271 0.895 1.000 0.857 CB 1.734 8 residues pruned to eliminate duplicates Z: 16 33.829 2.173 1.117 0.914 0.867 0.467 CB 1.550 16 residues pruned to eliminate duplicates Z: 9 7.517 1.850 0.553 0.836 0.750 0.500 CB 0.923 8 residues pruned to eliminate duplicates Z: 10 2.742 1.626 -0.033 0.343 0.889 0.556 CB 0.776 Z: 17 29.250 2.094 0.644 0.894 0.938 0.812 CA 1.625 17 residues pruned to eliminate duplicates Z: 18 18.000 2.053 0.675 0.554 0.824 0.647 CB 1.462 11 residues pruned to eliminate duplicates Z: 6 2.770 1.482 0.546 0.667 1.000 0.600 CB 0.463 Z: 8 4.207 1.518 0.557 0.361 0.714 0.571 O 1.094 Z: 14 15.821 1.949 0.291 0.803 0.923 0.769 CB 1.450 14 residues pruned to eliminate duplicates Z: 9 15.640 2.041 0.883 0.872 1.000 0.750 CB 1.049 11 residues pruned to eliminate duplicates Z: 6 2.607 1.473 0.415 0.286 0.800 0.400 CB 0.890 Z: 10 4.360 1.376 0.474 0.191 0.889 0.333 N 1.167 Z: 9 2.175 1.591 -0.278 0.269 0.750 0.375 N 1.161 9 residues pruned to eliminate duplicates Z: 15 36.265 2.196 1.013 0.924 0.929 0.500 CB 1.659 15 residues pruned to eliminate duplicates Z: 22 22.877 1.794 0.895 0.824 1.000 0.619 CB 1.109 20 residues pruned to eliminate duplicates Z: 6 6.820 1.723 0.639 0.667 0.800 0.400 CB 1.156 6 residues pruned to eliminate duplicates Z: 10 17.489 2.154 0.408 0.892 1.000 1.000 CB 1.381 10 residues pruned to eliminate duplicates Z: 6 2.014 1.627 0.389 0.442 0.600 0.400 CB 0.705 Z: 6 2.305 1.658 0.214 0.648 1.000 0.800 CB 0.446 Z: 12 14.328 2.017 0.461 0.797 0.909 0.909 CA 1.243 12 residues pruned to eliminate duplicates Z: 8 9.504 1.889 0.388 0.817 0.857 0.571 CA 1.214 8 residues pruned to eliminate duplicates Z: 10 15.219 1.951 0.878 0.880 0.889 0.778 CB 1.128 9 residues pruned to eliminate duplicates Z: 11 7.627 1.901 0.399 0.367 0.800 0.500 CB 1.307 8 residues pruned to eliminate duplicates Z: 17 16.786 1.794 0.799 0.792 0.938 0.625 CB 1.074 12 residues pruned to eliminate duplicates Z: 17 20.841 1.966 0.779 0.882 0.938 0.812 CB 1.150 17 residues pruned to eliminate duplicates Z: 17 13.355 1.917 0.103 0.885 1.000 0.938 CB 1.139 17 residues pruned to eliminate duplicates Z: 9 9.958 1.738 0.672 0.840 0.875 0.750 CB 1.033 9 residues pruned to eliminate duplicates Z: 16 28.542 2.042 0.676 0.858 1.000 0.867 CA 1.585 16 residues pruned to eliminate duplicates Z: 14 19.467 1.839 0.801 0.853 0.923 0.769 CA 1.305 14 residues pruned to eliminate duplicates Z: 17 30.526 2.064 0.982 0.902 0.938 0.312 CB 1.419 17 residues pruned to eliminate duplicates Z: 16 16.252 2.025 0.430 0.910 0.933 0.867 CB 1.101 16 residues pruned to eliminate duplicates Z: 11 21.860 2.042 0.736 0.847 1.000 0.800 N 1.448 11 residues pruned to eliminate duplicates Z: 9 3.423 1.489 0.391 0.227 0.625 0.375 C 1.286 Z: 16 15.653 1.989 0.313 0.796 1.000 0.800 CB 1.195 16 residues pruned to eliminate duplicates Z: 18 30.293 2.079 0.865 0.890 0.941 0.706 CB 1.448 18 residues pruned to eliminate duplicates Z: 9 5.268 1.878 -0.055 0.482 1.000 0.500 CB 1.068 Z: 18 20.354 1.856 0.528 0.862 1.000 0.706 CA 1.278 18 residues pruned to eliminate duplicates Z: 8 18.316 1.939 0.853 0.848 1.000 0.714 CB 1.430 8 residues pruned to eliminate duplicates Z: 14 14.876 1.916 0.318 0.824 0.923 0.692 CB 1.336 14 residues pruned to eliminate duplicates Z: 7 5.316 1.676 0.295 0.443 0.833 0.667 N 1.273 Z: 17 27.314 2.103 0.563 0.877 0.938 0.812 CB 1.609 17 residues pruned to eliminate duplicates Z: 12 12.581 1.778 0.422 0.795 0.909 0.818 CB 1.275 12 residues pruned to eliminate duplicates Z: 8 8.810 1.576 0.683 0.879 0.857 0.571 CA 1.062 8 residues pruned to eliminate duplicates Z: 11 15.236 1.866 0.697 0.899 0.900 0.900 CA 1.209 10 residues pruned to eliminate duplicates Z: 6 5.790 1.883 0.376 0.779 0.800 0.600 CB 0.976 Z: 18 15.665 1.848 0.690 0.823 1.000 0.647 CB 0.919 17 residues pruned to eliminate duplicates Z: 18 21.640 1.877 0.954 0.875 0.941 0.706 CB 1.106 18 residues pruned to eliminate duplicates 6 1.682 1.177 0.732 0.408 0.800 0.400 CB 0.508 ? Z: 6 8.717 2.265 0.213 0.620 0.800 0.400 CB 1.584 6 residues pruned to eliminate duplicates Z: 6 7.161 1.499 0.635 0.515 1.000 0.800 O 1.288 Z: 11 3.332 1.580 0.294 0.351 0.700 0.400 CB 0.865 Z: 8 10.913 1.801 0.490 0.836 1.000 0.857 CB 1.151 7 residues pruned to eliminate duplicates Z: 10 16.217 1.962 1.146 0.892 1.000 0.556 CB 0.922 10 residues pruned to eliminate duplicates Z: 10 17.615 1.832 0.991 0.855 1.000 0.778 CA 1.188 10 residues pruned to eliminate duplicates Z: 18 18.058 1.866 0.606 0.921 1.000 0.882 CB 1.028 18 residues pruned to eliminate duplicates Z: 6 3.621 1.517 0.590 0.466 0.800 0.200 CA 0.869 Z: 10 4.742 1.540 0.269 0.365 0.889 0.444 CB 1.052 Z: 17 10.592 1.922 0.561 0.791 0.875 0.625 CB 0.781 17 residues pruned to eliminate duplicates Z: 15 20.211 2.113 0.599 0.906 1.000 0.857 CB 1.136 15 residues pruned to eliminate duplicates Z: 8 5.292 1.700 0.217 0.327 0.857 0.286 CB 1.364 Z: 7 10.969 2.277 0.085 0.770 1.000 0.833 CB 1.427 7 residues pruned to eliminate duplicates Z: 10 12.761 1.705 0.503 0.851 1.000 0.778 CB 1.229 10 residues pruned to eliminate duplicates 6 1.862 1.428 0.105 0.462 0.800 0.800 CB 0.686 ? Z: 8 3.850 1.586 0.370 0.429 0.571 0.571 CB 1.262 Z: 7 2.116 1.573 0.070 0.248 0.667 0.333 CB 1.029 Z: 7 4.573 1.705 0.575 0.473 0.667 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 8 2.786 1.785 -0.001 0.452 0.857 0.714 CB 0.723 Z: 9 4.366 1.576 0.294 0.459 0.750 0.500 N 1.053 8 residues pruned to eliminate duplicates Z: 6 12.398 1.718 0.803 0.799 1.000 1.000 CB 1.378 6 residues pruned to eliminate duplicates 6 1.977 1.429 0.583 0.126 0.600 0.200 N 1.041 ? Z: 14 10.910 1.509 0.606 0.737 1.000 0.846 CA 1.009 12 residues pruned to eliminate duplicates Z: 7 3.158 1.733 0.147 0.282 1.000 0.500 CB 0.830 Z: 10 5.551 1.513 0.745 0.331 0.778 0.333 CA 1.084 Z: 8 2.586 1.720 0.049 0.441 0.714 0.429 CB 0.806 Z: 9 7.085 1.673 0.126 0.816 1.000 1.000 CB 1.010 9 residues pruned to eliminate duplicates Z: 19 15.088 1.795 0.538 0.804 0.944 0.667 CB 1.046 19 residues pruned to eliminate duplicates Z: 6 6.082 1.827 0.453 0.547 1.000 0.600 CB 0.979 Z: 7 3.034 1.459 0.453 0.243 0.833 0.500 N 0.943 Z: 6 3.436 1.684 0.297 0.338 0.800 0.400 CB 1.049 Z: 17 29.375 2.116 0.440 0.928 1.000 0.875 CB 1.688 17 residues pruned to eliminate duplicates Z: 10 13.733 1.836 0.213 0.886 1.000 0.889 CB 1.482 15 residues pruned to eliminate duplicates Z: 10 10.684 1.794 0.664 0.760 0.889 0.444 N 1.065 10 residues pruned to eliminate duplicates Z: 9 12.374 1.842 0.654 0.863 0.875 0.625 CB 1.204 7 residues pruned to eliminate duplicates Z: 9 8.351 1.861 0.825 0.793 0.625 0.375 CB 1.076 9 residues pruned to eliminate duplicates Z: 8 3.215 1.792 0.570 0.235 0.571 0.429 CB 1.029 8 residues pruned to eliminate duplicates Z: 6 2.924 1.287 0.336 0.470 0.800 0.800 N 0.980 Z: 6 2.698 1.447 0.328 0.417 0.600 0.400 CA 1.142 6 residues pruned to eliminate duplicates Z: 11 3.794 1.510 0.737 0.276 0.900 0.600 CB 0.655 Z: 6 2.042 1.443 0.000 0.569 0.600 0.400 CB 0.987 6 1.558 1.459 0.165 0.199 0.800 0.400 CB 0.734 ? Z: 11 14.456 1.909 0.736 0.857 0.900 0.600 CB 1.129 11 residues pruned to eliminate duplicates Z: 6 5.494 1.857 0.081 0.663 1.000 0.400 CB 1.052 5 residues pruned to eliminate duplicates Z: 8 2.410 1.388 0.263 0.259 0.857 0.286 N 0.799 Z: 6 10.177 1.779 0.851 0.735 1.000 0.800 CB 1.120 Z: 6 5.595 1.651 0.107 0.600 1.000 0.400 CB 1.244 Z: 8 6.136 1.552 0.614 0.370 0.857 0.714 C 1.241 8 residues pruned to eliminate duplicates Z: 9 10.024 2.039 0.410 0.564 0.875 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 7 4.184 1.414 -0.035 0.800 1.000 1.000 CA 0.963 7 residues pruned to eliminate duplicates Z: 11 21.229 2.123 0.648 0.827 1.000 1.000 CA 1.446 11 residues pruned to eliminate duplicates Z: 20 17.673 1.927 0.607 0.827 0.947 0.684 CB 1.041 20 residues pruned to eliminate duplicates Z: 6 6.432 1.571 0.317 0.646 1.000 0.800 CA 1.214 Z: 11 11.724 2.009 0.155 0.863 1.000 0.900 CB 1.172 11 residues pruned to eliminate duplicates Z: 7 2.534 1.370 0.281 0.246 0.833 0.333 CB 0.948 Z: 8 3.683 1.506 0.449 0.255 0.714 0.429 CB 1.183 Z: 7 8.509 1.474 0.668 0.683 1.000 0.833 CA 1.195 7 residues pruned to eliminate duplicates 6 1.769 1.477 0.101 0.294 0.800 0.600 CB 0.766 ? Z: 8 4.539 1.681 0.322 0.224 0.857 0.143 CB 1.243 7 residues pruned to eliminate duplicates 6 1.253 1.268 0.299 0.441 0.800 0.600 CB 0.452 ? Z: 8 3.259 1.385 0.738 0.373 0.714 0.429 CB 0.821 Z: 16 16.474 1.950 0.590 0.805 0.800 0.533 CA 1.315 16 residues pruned to eliminate duplicates Z: 7 4.930 1.491 0.586 0.422 0.833 0.667 CA 1.108 6 residues pruned to eliminate duplicates Z: 10 13.032 1.796 0.731 0.837 1.000 0.778 CB 1.045 10 residues pruned to eliminate duplicates 6 1.695 1.282 0.127 0.308 0.800 0.400 CB 0.812 ? Z: 15 9.881 1.800 0.751 0.792 0.714 0.500 CB 0.908 15 residues pruned to eliminate duplicates Z: 7 4.339 1.565 0.186 0.786 0.667 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 11 8.180 1.722 0.460 0.356 1.000 0.400 CB 1.202 11 residues pruned to eliminate duplicates Z: 12 16.529 2.067 0.608 0.773 0.909 0.636 CA 1.296 12 residues pruned to eliminate duplicates Z: 10 5.789 1.513 0.143 0.743 0.778 0.333 CB 1.154 10 residues pruned to eliminate duplicates Z: 11 9.176 1.729 0.150 0.604 0.900 0.700 N 1.469 8 residues pruned to eliminate duplicates Z: 6 3.641 1.520 0.102 0.623 1.000 0.800 CB 0.866 Z: 10 4.104 1.835 0.600 0.237 0.667 0.444 CB 0.948 Z: 8 3.196 1.515 0.690 0.228 0.571 0.143 CB 1.134 Z: 18 17.359 1.895 0.658 0.705 0.765 0.588 CA 1.454 18 residues pruned to eliminate duplicates Z: 7 2.947 1.519 0.590 0.305 0.667 0.333 CB 0.928 Z: 7 2.257 1.078 0.506 0.414 0.833 0.500 CB 0.745 Z: 6 2.838 1.335 0.718 0.504 0.600 0.600 O 0.919 Z: 7 2.360 1.214 0.728 0.455 0.833 0.667 CB 0.577 Z: 7 2.430 1.412 0.916 0.550 0.833 0.667 N 0.419 Z: 7 5.566 1.765 0.263 0.550 0.833 0.500 N 1.165 5 residues pruned to eliminate duplicates Z: 10 15.848 1.925 0.848 0.833 0.778 0.444 N 1.432 10 residues pruned to eliminate duplicates Z: 11 22.270 2.150 0.825 0.777 1.000 0.500 CA 1.405 11 residues pruned to eliminate duplicates Z: 8 5.699 1.462 0.690 0.459 0.857 0.571 CB 1.062 8 residues pruned to eliminate duplicates Z: 9 4.736 1.499 0.381 0.357 0.875 0.500 CB 1.079 Z: 8 12.879 1.725 0.809 0.754 1.000 0.714 N 1.244 8 residues pruned to eliminate duplicates Z: 10 8.928 1.508 0.791 0.703 0.889 0.556 CB 1.031 10 residues pruned to eliminate duplicates Z: 8 11.831 1.928 0.578 0.673 1.000 0.714 CA 1.253 8 residues pruned to eliminate duplicates Z: 6 3.180 1.376 0.259 0.434 0.800 0.400 N 1.098 Z: 10 13.649 2.122 0.538 0.821 1.000 0.778 CB 1.055 10 residues pruned to eliminate duplicates Z: 12 9.319 1.727 0.558 0.609 0.727 0.636 CA 1.295 12 residues pruned to eliminate duplicates Z: 7 3.151 1.313 0.165 0.632 0.833 0.500 CA 0.892 Z: 7 7.708 1.817 0.527 0.499 1.000 0.833 CB 1.136 7 residues pruned to eliminate duplicates Z: 7 3.446 1.505 0.859 0.248 0.833 0.333 CB 0.807 6 residues pruned to eliminate duplicates Z: 17 13.369 1.891 0.387 0.890 1.000 0.812 CB 0.916 17 residues pruned to eliminate duplicates Z: 7 2.140 1.348 0.470 0.249 0.833 0.667 N 0.706 7 residues pruned to eliminate duplicates Z: 8 3.200 1.537 0.207 0.308 1.000 0.286 CB 0.807 8 residues pruned to eliminate duplicates Z: 12 11.437 1.625 0.733 0.528 1.000 0.545 CA 1.191 12 residues pruned to eliminate duplicates 6 1.661 1.344 -0.052 0.191 1.000 0.800 CB 0.844 ? Z: 9 16.159 2.024 0.288 0.900 1.000 1.000 CB 1.565 12 residues pruned to eliminate duplicates Z: 6 3.845 1.384 0.524 0.298 1.000 0.400 O 1.021 Z: 7 2.769 1.870 0.290 0.238 0.833 0.500 CB 0.762 Z: 6 3.558 1.420 0.417 0.337 0.800 0.600 CB 1.181 5 residues pruned to eliminate duplicates Z: 6 2.233 1.362 -0.046 0.834 1.000 0.800 CB 0.576 Z: 21 13.120 1.864 0.407 0.526 0.900 0.600 CB 1.212 27 residues pruned to eliminate duplicates Z: 6 3.189 1.445 0.248 0.235 1.000 0.600 CB 1.075 Using tripeptides from previous cycle as seeds Z: 8 2.948 1.470 0.487 0.396 0.571 0.286 N 0.996 Z: 6 4.462 1.602 0.578 0.327 0.800 0.400 CB 1.193 6 residues pruned to eliminate duplicates Z: 8 2.534 1.656 0.342 0.256 0.571 0.429 CB 0.998 8 residues pruned to eliminate duplicates Z: 6 8.297 1.913 0.380 0.631 1.000 0.800 CB 1.244 6 residues pruned to eliminate duplicates Z: 6 2.483 1.732 -0.170 0.530 0.600 0.400 N 1.249 6 residues pruned to eliminate duplicates Z: 7 4.780 1.607 0.237 0.368 0.833 0.500 N 1.357 Z: 6 4.462 1.664 0.229 0.362 1.000 0.200 CA 1.132 Z: 10 19.865 1.888 0.899 0.841 0.889 0.556 CA 1.550 10 residues pruned to eliminate duplicates Z: 19 28.426 2.107 0.550 0.858 0.944 0.778 CB 1.600 19 residues pruned to eliminate duplicates Z: 10 5.473 1.667 0.668 0.322 0.778 0.222 CB 1.026 10 residues pruned to eliminate duplicates Z: 10 20.672 1.978 0.865 0.782 1.000 0.444 CB 1.457 10 residues pruned to eliminate duplicates Z: 17 31.033 2.114 0.561 0.923 1.000 0.938 CB 1.652 18 residues pruned to eliminate duplicates Z: 10 13.418 1.773 0.671 0.850 0.778 0.333 N 1.438 10 residues pruned to eliminate duplicates Z: 16 30.060 2.198 0.609 0.919 1.000 0.600 CB 1.546 16 residues pruned to eliminate duplicates Z: 16 31.012 2.219 0.663 0.903 0.933 0.533 CB 1.657 16 residues pruned to eliminate duplicates Z: 19 27.086 2.064 0.702 0.798 0.944 0.500 CB 1.482 19 residues pruned to eliminate duplicates Z: 16 31.243 2.180 0.959 0.901 0.867 0.533 CB 1.556 16 residues pruned to eliminate duplicates Z: 16 27.282 2.218 0.627 0.916 0.867 0.600 CB 1.591 16 residues pruned to eliminate duplicates Z: 19 31.741 2.115 0.858 0.839 0.889 0.556 CB 1.600 19 residues pruned to eliminate duplicates Z: 18 29.800 2.078 0.816 0.855 0.941 0.706 CB 1.502 18 residues pruned to eliminate duplicates Z: 16 23.755 2.209 0.763 0.900 0.733 0.467 CB 1.535 16 residues pruned to eliminate duplicates Z: 16 34.126 2.223 1.096 0.921 0.867 0.533 CB 1.536 16 residues pruned to eliminate duplicates Z: 20 27.195 1.953 0.853 0.766 0.947 0.474 CB 1.438 20 residues pruned to eliminate duplicates 6 1.258 1.862 0.312 0.394 0.800 0.400 CB 0.322 ? Z: 6 5.919 1.791 0.488 0.586 1.000 0.600 CB 0.915 Z: 7 3.703 1.572 0.383 0.277 0.833 0.333 N 1.073 11 residues pruned to eliminate duplicates Z: 12 13.246 1.944 0.391 0.876 0.909 0.818 CB 1.181 10 residues pruned to eliminate duplicates Z: 10 15.463 1.976 0.762 0.866 1.000 1.000 CB 1.084 10 residues pruned to eliminate duplicates Z: 11 20.863 2.033 0.901 0.867 1.000 0.700 CB 1.249 12 residues pruned to eliminate duplicates Z: 11 17.055 1.973 1.114 0.836 0.900 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 12 17.509 1.957 0.853 0.732 1.000 0.818 CB 1.182 12 residues pruned to eliminate duplicates Z: 10 18.806 2.004 1.058 0.860 1.000 0.778 CB 1.118 10 residues pruned to eliminate duplicates Z: 13 14.104 1.700 0.909 0.458 1.000 0.583 CB 1.310 13 residues pruned to eliminate duplicates Z: 11 14.139 1.877 0.996 0.712 0.900 0.800 CB 1.094 11 residues pruned to eliminate duplicates Z: 11 13.858 1.894 0.956 0.712 0.900 0.600 CB 1.084 11 residues pruned to eliminate duplicates Z: 10 16.788 2.010 1.152 0.830 0.889 0.556 CB 1.094 10 residues pruned to eliminate duplicates Z: 10 13.501 2.041 0.518 0.800 0.889 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 10 11.705 2.037 0.588 0.822 0.778 0.444 CB 1.173 10 residues pruned to eliminate duplicates Z: 11 15.790 1.920 0.843 0.751 0.900 0.600 CB 1.253 13 residues pruned to eliminate duplicates Z: 10 12.815 2.019 0.472 0.836 0.889 0.444 CB 1.210 10 residues pruned to eliminate duplicates Z: 10 16.347 2.107 0.857 0.817 0.889 0.667 CB 1.190 10 residues pruned to eliminate duplicates Z: 21 9.320 1.645 0.598 0.430 0.800 0.550 CB 1.066 10 residues pruned to eliminate duplicates Z: 10 16.769 2.199 0.481 0.846 1.000 0.556 CB 1.275 21 residues pruned to eliminate duplicates Z: 12 15.990 1.923 0.659 0.811 0.909 0.818 CB 1.268 12 residues pruned to eliminate duplicates Z: 13 9.779 1.898 0.118 0.618 0.917 0.583 N 1.298 11 residues pruned to eliminate duplicates Z: 10 15.264 1.865 0.489 0.679 1.000 0.667 CA 1.555 10 residues pruned to eliminate duplicates Z: 15 10.349 1.775 0.411 0.607 0.786 0.643 N 1.269 13 residues pruned to eliminate duplicates Z: 10 13.080 1.822 0.256 0.870 0.889 0.889 N 1.564 12 residues pruned to eliminate duplicates Z: 8 12.283 2.023 0.159 0.883 1.000 1.000 CA 1.432 8 residues pruned to eliminate duplicates Z: 13 12.797 1.893 0.349 0.646 0.917 0.750 N 1.377 13 residues pruned to eliminate duplicates Z: 8 16.587 2.111 0.258 0.892 1.000 0.857 CB 1.695 9 residues pruned to eliminate duplicates Z: 8 13.613 2.074 0.072 0.867 1.000 0.714 CB 1.694 8 residues pruned to eliminate duplicates Z: 13 12.368 1.813 0.206 0.639 1.000 0.583 N 1.434 13 residues pruned to eliminate duplicates Z: 12 12.068 1.929 0.438 0.589 0.909 0.545 CB 1.325 13 residues pruned to eliminate duplicates Z: 12 10.692 1.864 0.321 0.605 0.909 0.545 CB 1.303 12 residues pruned to eliminate duplicates Z: 13 9.497 1.784 0.212 0.545 0.917 0.667 N 1.323 13 residues pruned to eliminate duplicates Z: 12 9.443 1.787 0.269 0.523 0.909 0.727 CB 1.350 12 residues pruned to eliminate duplicates Z: 10 13.495 2.014 0.160 0.678 1.000 0.556 CA 1.634 10 residues pruned to eliminate duplicates Z: 16 8.821 1.791 0.402 0.387 0.733 0.400 CB 1.395 16 residues pruned to eliminate duplicates Z: 13 13.815 1.911 0.445 0.585 0.917 0.500 CB 1.452 13 residues pruned to eliminate duplicates Z: 18 13.315 1.961 0.331 0.539 0.824 0.647 CB 1.446 24 residues pruned to eliminate duplicates Z: 14 20.369 1.962 0.537 0.850 0.923 0.538 CB 1.504 14 residues pruned to eliminate duplicates Z: 11 11.831 1.931 0.846 0.604 0.700 0.500 CA 1.358 11 residues pruned to eliminate duplicates Z: 11 16.553 1.979 0.730 0.684 0.800 0.300 CA 1.614 11 residues pruned to eliminate duplicates Z: 10 20.020 2.058 0.876 0.719 0.889 0.333 CA 1.595 10 residues pruned to eliminate duplicates Z: 17 16.702 1.930 0.405 0.715 0.875 0.375 CB 1.449 16 residues pruned to eliminate duplicates Z: 13 16.763 1.855 0.541 0.812 0.917 0.583 CB 1.408 13 residues pruned to eliminate duplicates Z: 14 15.513 1.918 0.319 0.728 0.923 0.538 CA 1.502 14 residues pruned to eliminate duplicates Z: 18 17.042 1.938 0.338 0.732 0.882 0.471 CB 1.466 17 residues pruned to eliminate duplicates Z: 15 20.503 1.841 0.646 0.808 1.000 0.571 CB 1.382 15 residues pruned to eliminate duplicates Z: 9 3.377 1.544 0.236 0.530 0.750 0.500 CB 0.810 9 residues pruned to eliminate duplicates Z: 9 5.411 1.770 0.199 0.550 0.750 0.125 N 1.144 10 residues pruned to eliminate duplicates Z: 14 16.446 1.948 0.447 0.812 0.846 0.385 CB 1.458 14 residues pruned to eliminate duplicates Z: 12 6.246 1.816 0.339 0.442 0.818 0.273 CB 1.005 12 residues pruned to eliminate duplicates Z: 18 11.808 1.708 0.670 0.364 0.941 0.353 CB 1.234 20 residues pruned to eliminate duplicates Z: 10 3.366 1.401 0.385 0.418 1.000 0.444 CB 0.630 10 residues pruned to eliminate duplicates Z: 22 11.839 1.724 0.496 0.376 0.857 0.238 CB 1.334 20 residues pruned to eliminate duplicates Z: 6 3.689 1.493 0.683 0.307 0.800 0.000 N 1.017 6 residues pruned to eliminate duplicates Z: 15 15.066 1.970 0.709 0.411 0.786 0.429 N 1.671 15 residues pruned to eliminate duplicates Z: 8 4.471 1.833 0.185 0.404 0.714 0.429 CB 1.205 8 residues pruned to eliminate duplicates Z: 19 17.633 2.003 0.427 0.608 0.889 0.611 CA 1.476 19 residues pruned to eliminate duplicates Z: 12 17.991 2.080 0.787 0.731 0.909 0.727 CB 1.304 12 residues pruned to eliminate duplicates Z: 25 20.041 1.915 0.697 0.542 0.833 0.583 CB 1.450 19 residues pruned to eliminate duplicates Z: 12 17.410 2.061 0.591 0.808 0.909 0.727 CB 1.346 12 residues pruned to eliminate duplicates Z: 18 18.226 2.019 0.594 0.619 0.941 0.647 CB 1.305 19 residues pruned to eliminate duplicates Z: 11 19.216 2.060 0.462 0.804 1.000 0.400 CB 1.547 11 residues pruned to eliminate duplicates Z: 18 18.187 2.008 0.559 0.591 0.882 0.529 CA 1.464 18 residues pruned to eliminate duplicates Z: 10 24.061 2.223 0.766 0.855 1.000 0.889 CA 1.508 10 residues pruned to eliminate duplicates Z: 12 18.272 2.005 0.816 0.771 0.909 0.636 CA 1.309 12 residues pruned to eliminate duplicates Z: 25 14.136 1.890 0.543 0.505 0.833 0.375 CB 1.182 23 residues pruned to eliminate duplicates Z: 12 18.155 1.991 0.657 0.797 1.000 0.091 CB 1.279 12 residues pruned to eliminate duplicates Z: 22 15.701 1.967 0.440 0.505 0.857 0.286 CB 1.405 22 residues pruned to eliminate duplicates Z: 12 8.440 1.794 0.533 0.300 0.818 0.091 CA 1.413 12 residues pruned to eliminate duplicates Z: 15 16.968 1.984 0.859 0.597 0.929 0.286 CB 1.207 15 residues pruned to eliminate duplicates Z: 22 14.774 1.921 0.772 0.410 0.714 0.333 CB 1.457 22 residues pruned to eliminate duplicates Z: 22 14.772 1.982 0.486 0.460 0.857 0.286 CB 1.329 22 residues pruned to eliminate duplicates Z: 6 8.895 1.757 0.898 0.809 1.000 0.800 CB 0.911 6 residues pruned to eliminate duplicates Z: 18 14.921 1.907 0.828 0.632 0.765 0.412 CB 1.199 18 residues pruned to eliminate duplicates Z: 7 8.004 1.874 0.104 0.682 1.000 0.667 N 1.336 7 residues pruned to eliminate duplicates Z: 11 9.586 1.802 0.160 0.666 1.000 0.700 CB 1.244 11 residues pruned to eliminate duplicates Z: 10 10.516 1.764 0.357 0.571 1.000 1.000 N 1.367 8 residues pruned to eliminate duplicates Z: 10 7.947 1.772 0.143 0.742 0.889 0.444 CB 1.185 10 residues pruned to eliminate duplicates Z: 10 13.481 1.927 0.550 0.625 1.000 0.556 CA 1.337 11 residues pruned to eliminate duplicates Z: 8 9.247 1.824 0.533 0.793 0.714 0.429 CA 1.354 8 residues pruned to eliminate duplicates Z: 13 12.507 1.745 0.389 0.619 1.000 0.333 CB 1.332 10 residues pruned to eliminate duplicates Z: 9 11.384 1.882 0.484 0.694 0.875 0.500 CA 1.380 9 residues pruned to eliminate duplicates Z: 9 12.253 1.903 0.401 0.671 1.000 0.625 N 1.388 9 residues pruned to eliminate duplicates Z: 11 8.531 1.768 0.299 0.641 0.900 0.400 CA 1.144 11 residues pruned to eliminate duplicates Z: 6 3.734 1.366 0.501 0.465 0.800 0.800 O 1.055 Z: 6 3.023 1.610 0.100 0.248 1.000 0.400 CB 1.020 6 residues pruned to eliminate duplicates Z: 12 9.302 1.836 0.444 0.333 1.000 0.455 CB 1.269 8 residues pruned to eliminate duplicates Z: 7 9.934 1.914 0.684 0.492 1.000 0.833 CA 1.268 7 residues pruned to eliminate duplicates Z: 13 9.604 1.785 0.542 0.424 0.833 0.750 CA 1.309 20 residues pruned to eliminate duplicates Z: 6 8.415 1.516 0.840 0.780 1.000 0.600 CA 1.054 Z: 6 2.220 1.489 0.601 0.181 0.800 0.000 N 0.764 6 residues pruned to eliminate duplicates Z: 14 7.748 2.089 0.007 0.443 0.846 0.538 CB 1.280 19 residues pruned to eliminate duplicates Z: 9 9.965 2.001 0.282 0.701 1.000 0.625 CB 1.144 9 residues pruned to eliminate duplicates Z: 10 7.574 2.064 0.077 0.508 0.889 0.333 CB 1.268 10 residues pruned to eliminate duplicates Z: 10 5.885 1.899 0.238 0.413 0.667 0.222 CB 1.371 10 residues pruned to eliminate duplicates Z: 15 11.072 2.019 0.192 0.385 0.929 0.357 CB 1.495 13 residues pruned to eliminate duplicates Z: 7 12.661 2.076 0.491 0.786 1.000 0.667 CB 1.299 7 residues pruned to eliminate duplicates Z: 10 8.505 1.921 0.484 0.574 0.889 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 10 6.047 2.001 0.175 0.572 0.889 0.556 CB 0.900 10 residues pruned to eliminate duplicates Z: 15 8.389 2.001 0.340 0.470 0.786 0.571 CB 1.097 15 residues pruned to eliminate duplicates Z: 9 8.466 1.812 0.483 0.402 1.000 0.625 CB 1.235 10 residues pruned to eliminate duplicates Z: 11 12.061 1.775 0.713 0.712 0.800 0.500 CA 1.293 13 residues pruned to eliminate duplicates Z: 15 14.006 1.572 0.755 0.787 0.929 0.714 CB 1.135 15 residues pruned to eliminate duplicates Z: 17 12.151 1.696 0.862 0.580 0.750 0.375 CA 1.188 17 residues pruned to eliminate duplicates Z: 18 14.842 1.730 0.849 0.534 0.824 0.353 CB 1.321 18 residues pruned to eliminate duplicates Z: 15 8.036 1.578 0.720 0.398 0.857 0.286 CB 1.028 11 residues pruned to eliminate duplicates Z: 16 12.034 1.543 0.918 0.760 0.867 0.267 CB 0.961 16 residues pruned to eliminate duplicates Z: 7 6.122 1.667 1.313 0.474 0.667 0.000 N 0.998 7 residues pruned to eliminate duplicates Z: 27 15.363 1.702 0.789 0.560 0.808 0.423 CB 1.156 36 residues pruned to eliminate duplicates Z: 19 21.253 1.768 0.862 0.811 0.889 0.556 CA 1.306 19 residues pruned to eliminate duplicates Z: 20 16.056 1.668 0.826 0.739 0.842 0.474 CB 1.159 20 residues pruned to eliminate duplicates Z: 11 13.399 1.808 0.881 0.647 0.900 0.500 CB 1.206 11 residues pruned to eliminate duplicates Z: 9 9.445 1.807 0.819 0.605 0.875 0.500 CB 1.051 9 residues pruned to eliminate duplicates Z: 9 4.845 1.843 0.185 0.540 0.750 0.375 CA 1.005 9 residues pruned to eliminate duplicates Z: 14 12.169 1.826 0.808 0.652 0.692 0.462 CB 1.282 14 residues pruned to eliminate duplicates Z: 8 14.499 1.929 0.764 0.832 1.000 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 4.276 1.522 0.454 0.221 1.000 0.200 O 1.198 Z: 13 12.638 1.765 0.542 0.610 0.917 0.500 CB 1.318 14 residues pruned to eliminate duplicates Z: 15 12.580 1.592 0.600 0.652 1.000 0.500 N 1.146 15 residues pruned to eliminate duplicates Z: 11 6.932 1.882 0.164 0.553 0.800 0.500 N 1.187 11 residues pruned to eliminate duplicates Z: 16 9.804 1.808 0.369 0.480 0.800 0.333 CB 1.305 16 residues pruned to eliminate duplicates Z: 9 5.595 1.725 -0.038 0.606 1.000 0.625 CB 1.078 9 residues pruned to eliminate duplicates Z: 8 8.115 2.063 0.298 0.540 0.857 0.429 N 1.285 8 residues pruned to eliminate duplicates Z: 9 6.407 1.865 0.172 0.496 0.875 0.375 N 1.190 9 residues pruned to eliminate duplicates Z: 9 11.504 1.974 0.269 0.615 1.000 0.625 CA 1.456 9 residues pruned to eliminate duplicates Z: 22 9.282 1.682 0.548 0.369 0.762 0.286 N 1.176 22 residues pruned to eliminate duplicates Z: 13 14.496 1.835 0.295 0.755 1.000 0.583 CA 1.403 14 residues pruned to eliminate duplicates Z: 14 11.796 1.699 0.394 0.721 1.000 0.615 CA 1.131 14 residues pruned to eliminate duplicates Z: 14 9.384 1.776 0.302 0.618 0.846 0.462 CA 1.190 14 residues pruned to eliminate duplicates Z: 10 17.079 2.163 0.546 0.732 1.000 0.667 CB 1.382 10 residues pruned to eliminate duplicates Z: 12 11.619 1.799 0.511 0.630 0.818 0.636 CA 1.394 12 residues pruned to eliminate duplicates Z: 13 10.306 1.809 0.634 0.496 0.667 0.417 CA 1.516 13 residues pruned to eliminate duplicates Z: 9 13.517 2.074 0.525 0.744 0.875 0.750 CB 1.388 9 residues pruned to eliminate duplicates Z: 20 17.521 1.985 0.514 0.618 0.895 0.632 CB 1.337 29 residues pruned to eliminate duplicates Z: 16 26.736 2.066 0.720 0.890 0.933 0.800 CA 1.497 16 residues pruned to eliminate duplicates Z: 13 21.977 2.073 1.102 0.736 0.917 0.667 CB 1.285 13 residues pruned to eliminate duplicates Z: 17 22.214 2.024 0.786 0.816 0.938 0.750 CB 1.245 17 residues pruned to eliminate duplicates Z: 18 22.593 1.957 0.730 0.853 0.882 0.706 CA 1.356 18 residues pruned to eliminate duplicates Z: 18 31.055 2.001 0.946 0.883 1.000 0.824 CB 1.399 18 residues pruned to eliminate duplicates Z: 16 29.709 2.088 0.721 0.916 1.000 0.800 CB 1.507 16 residues pruned to eliminate duplicates Z: 16 33.115 2.101 0.986 0.919 1.000 0.933 CB 1.444 16 residues pruned to eliminate duplicates Z: 16 32.799 2.036 0.937 0.907 1.000 0.733 CB 1.525 16 residues pruned to eliminate duplicates Z: 20 24.599 1.878 0.739 0.868 0.947 0.895 CB 1.333 19 residues pruned to eliminate duplicates Z: 18 27.341 1.992 0.673 0.890 1.000 0.765 CB 1.431 18 residues pruned to eliminate duplicates Z: 7 5.463 1.612 0.613 0.423 1.000 0.500 CB 0.930 5 residues pruned to eliminate duplicates Z: 8 5.625 1.233 0.866 0.456 1.000 0.429 CA 0.967 8 residues pruned to eliminate duplicates Z: 10 15.617 1.852 0.745 0.788 1.000 0.778 CA 1.250 10 residues pruned to eliminate duplicates Z: 12 20.337 1.839 0.888 0.766 1.000 0.636 CB 1.395 10 residues pruned to eliminate duplicates Z: 10 17.674 1.913 0.887 0.809 0.889 0.667 CB 1.402 10 residues pruned to eliminate duplicates Z: 10 9.751 1.966 0.240 0.527 1.000 0.333 CB 1.298 20 residues pruned to eliminate duplicates Z: 14 11.226 2.011 0.526 0.454 0.846 0.462 CB 1.258 13 residues pruned to eliminate duplicates Z: 10 17.904 1.930 0.663 0.818 1.000 0.667 CB 1.411 10 residues pruned to eliminate duplicates Z: 20 13.018 1.777 0.626 0.517 0.842 0.474 CB 1.207 20 residues pruned to eliminate duplicates Z: 16 12.943 1.752 0.719 0.541 0.867 0.400 CB 1.230 16 residues pruned to eliminate duplicates Z: 16 11.805 1.647 0.592 0.572 0.933 0.400 CB 1.163 16 residues pruned to eliminate duplicates Z: 11 10.102 1.561 0.765 0.460 0.900 0.300 N 1.342 8 residues pruned to eliminate duplicates Z: 13 12.834 1.788 0.792 0.604 0.833 0.583 CB 1.257 14 residues pruned to eliminate duplicates Z: 7 3.816 1.372 0.801 0.445 1.000 0.333 CB 0.667 6 residues pruned to eliminate duplicates Z: 6 5.723 1.757 0.341 0.459 1.000 0.400 CA 1.133 6 residues pruned to eliminate duplicates Z: 8 3.084 1.786 0.297 0.109 0.714 0.429 N 1.157 7 residues pruned to eliminate duplicates Z: 21 15.766 1.911 0.366 0.775 0.950 0.750 CB 1.115 21 residues pruned to eliminate duplicates Z: 22 18.829 2.090 0.370 0.662 0.952 0.619 CB 1.297 23 residues pruned to eliminate duplicates Z: 17 20.383 1.957 0.530 0.874 1.000 0.625 CB 1.239 17 residues pruned to eliminate duplicates Z: 17 13.671 2.011 0.394 0.770 0.938 0.875 CB 1.024 17 residues pruned to eliminate duplicates Z: 24 21.735 1.987 0.617 0.730 0.870 0.565 CB 1.319 24 residues pruned to eliminate duplicates Z: 17 16.720 2.014 0.581 0.852 0.938 0.875 CB 1.036 17 residues pruned to eliminate duplicates Z: 21 19.793 1.906 0.612 0.793 0.900 0.700 CB 1.237 21 residues pruned to eliminate duplicates Z: 16 21.365 1.990 0.763 0.845 1.000 0.600 CB 1.169 16 residues pruned to eliminate duplicates Z: 20 20.569 1.927 0.801 0.819 1.000 0.737 CB 1.031 20 residues pruned to eliminate duplicates Z: 19 15.847 1.955 0.452 0.816 0.889 0.722 CB 1.125 19 residues pruned to eliminate duplicates Z: 20 18.532 1.974 0.426 0.787 0.947 0.737 CB 1.239 20 residues pruned to eliminate duplicates Z: 18 16.399 2.032 0.445 0.826 0.882 0.824 CB 1.157 18 residues pruned to eliminate duplicates Z: 19 18.741 1.959 0.707 0.830 0.889 0.611 CB 1.118 19 residues pruned to eliminate duplicates Z: 18 21.353 2.038 0.706 0.816 0.941 0.588 CB 1.202 18 residues pruned to eliminate duplicates Z: 19 17.380 1.928 0.609 0.862 0.833 0.833 CB 1.163 19 residues pruned to eliminate duplicates Z: 22 17.160 1.861 0.752 0.748 0.905 0.667 CB 1.017 22 residues pruned to eliminate duplicates Z: 27 21.496 1.911 0.637 0.702 0.846 0.500 CB 1.324 27 residues pruned to eliminate duplicates 292 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 9 D: 8 E: 6 F: 6 G: 17 H: 7 I: 11 J: 9 K: 23 L: 25 M: 11 N: 11 O: 7 P: 29 Q: 16 R: 27 S: 23 T: 25 U: 7 CC for partial structure against native data = 22.61 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.439, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3198 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 590 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 19.196 2.133 0.538 0.856 1.000 1.000 N 1.762 B: 10 23.455 2.126 0.749 0.889 1.000 0.667 CA 1.513 C: 6 12.079 2.041 0.302 0.847 1.000 1.000 CA 1.509 D: 17 27.117 2.073 0.955 0.931 0.875 0.562 CB 1.336 E: 6 8.495 2.005 0.440 0.575 0.800 0.800 CB 1.530 F: 18 16.199 1.857 0.772 0.790 0.824 0.529 CB 1.124 G: 14 21.053 1.935 0.617 0.881 0.923 0.615 CB 1.465 14 residues pruned to eliminate duplicates H: 8 8.609 2.225 -0.047 0.685 0.857 0.571 CB 1.510 I: 11 17.826 2.044 0.640 0.843 1.000 0.600 CB 1.252 J: 10 17.773 2.118 0.502 0.861 1.000 0.889 CB 1.368 10 residues pruned to eliminate duplicates K: 9 8.997 1.987 0.063 0.605 0.875 0.625 N 1.558 10 residues pruned to eliminate duplicates L: 9 8.744 2.105 0.106 0.521 0.875 0.500 CB 1.486 M: 15 14.769 1.709 0.356 0.877 1.000 0.786 CA 1.237 N: 18 24.507 2.061 0.682 0.893 0.882 0.647 CB 1.396 17 residues pruned to eliminate duplicates O: 10 16.363 2.137 0.577 0.849 0.889 0.889 CB 1.350 10 residues pruned to eliminate duplicates P: 10 19.535 2.155 0.638 0.805 1.000 0.556 CB 1.413 11 residues pruned to eliminate duplicates Q: 13 19.755 1.986 0.386 0.906 1.000 0.500 CB 1.473 R: 16 24.872 2.025 0.840 0.910 0.867 0.533 CB 1.410 16 residues pruned to eliminate duplicates S: 6 3.350 2.085 -0.430 0.794 0.800 0.600 CA 1.217 5 residues pruned to eliminate duplicates T: 11 10.706 1.845 0.339 0.849 1.000 0.800 CB 1.016 11 residues pruned to eliminate duplicates U: 10 18.494 2.013 1.045 0.905 0.889 0.444 CB 1.198 V: 10 13.292 1.943 0.667 0.819 0.889 0.778 CB 1.166 10 residues pruned to eliminate duplicates W: 7 7.223 1.845 0.302 0.500 0.833 0.667 N 1.474 X: 10 14.654 2.078 0.399 0.836 0.889 0.778 CB 1.414 10 residues pruned to eliminate duplicates Y: 8 25.484 2.061 0.968 0.851 1.000 0.714 CA 1.757 10 residues pruned to eliminate duplicates Z: 19 16.461 1.762 0.692 0.791 0.833 0.444 CB 1.209 18 residues pruned to eliminate duplicates Z: 13 20.863 1.996 0.784 0.838 1.000 0.667 CB 1.264 Z: 17 27.840 2.076 0.608 0.936 1.000 0.812 CB 1.452 18 residues pruned to eliminate duplicates Z: 14 18.391 1.847 0.495 0.895 1.000 0.846 CB 1.324 15 residues pruned to eliminate duplicates Z: 19 15.090 1.748 0.517 0.751 0.889 0.444 CA 1.206 19 residues pruned to eliminate duplicates Z: 11 8.893 1.778 0.282 0.798 0.900 0.600 CA 1.057 Z: 14 14.155 1.891 0.431 0.795 0.846 0.769 CB 1.324 14 residues pruned to eliminate duplicates Z: 10 18.167 2.092 1.035 0.855 0.889 0.556 CB 1.181 10 residues pruned to eliminate duplicates Z: 14 14.769 1.914 0.270 0.853 0.846 0.538 CB 1.473 14 residues pruned to eliminate duplicates Z: 12 9.469 1.647 0.263 0.865 0.909 0.727 CB 1.106 9 residues pruned to eliminate duplicates Z: 10 6.983 1.963 0.090 0.548 0.778 0.556 CB 1.335 9 residues pruned to eliminate duplicates Z: 6 7.769 1.798 0.416 0.835 0.800 0.800 CB 1.278 Z: 7 2.692 1.748 0.190 0.240 0.500 0.333 O 1.427 Z: 14 12.963 1.810 0.581 0.872 0.923 0.538 CB 0.991 14 residues pruned to eliminate duplicates Z: 19 24.168 1.992 0.620 0.862 0.944 0.611 CB 1.373 19 residues pruned to eliminate duplicates Z: 8 8.713 1.859 0.981 0.610 1.000 0.571 CB 0.805 8 residues pruned to eliminate duplicates Z: 11 23.227 2.115 0.908 0.868 1.000 0.800 CA 1.331 11 residues pruned to eliminate duplicates Z: 6 4.596 1.902 0.057 0.384 0.800 0.400 CA 1.446 Z: 12 14.438 1.850 0.468 0.834 0.909 0.636 N 1.322 11 residues pruned to eliminate duplicates Z: 8 2.864 1.555 0.038 0.358 0.714 0.286 N 1.094 6 residues pruned to eliminate duplicates Z: 19 18.503 1.923 0.352 0.871 0.944 0.833 CB 1.296 19 residues pruned to eliminate duplicates Z: 6 6.004 1.781 0.144 0.762 1.000 0.600 CB 1.044 6 residues pruned to eliminate duplicates Z: 10 13.105 1.892 0.492 0.849 0.889 0.667 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 11.006 1.806 0.300 0.898 0.875 0.750 CB 1.355 Z: 9 11.583 1.706 0.336 0.864 1.000 1.000 CA 1.317 9 residues pruned to eliminate duplicates Z: 10 4.742 1.732 0.206 0.291 0.667 0.667 CB 1.435 7 residues pruned to eliminate duplicates Z: 6 6.735 1.790 0.394 0.671 0.800 0.800 CA 1.289 6 residues pruned to eliminate duplicates Z: 10 16.436 2.069 0.638 0.854 1.000 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 10 15.340 2.125 0.376 0.861 0.889 0.556 CB 1.446 10 residues pruned to eliminate duplicates Z: 12 15.863 1.890 0.756 0.771 1.000 0.636 CB 1.134 10 residues pruned to eliminate duplicates Z: 14 15.582 1.899 0.313 0.861 0.923 0.769 CB 1.380 14 residues pruned to eliminate duplicates Z: 15 14.140 1.753 0.481 0.706 0.929 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 16 17.703 1.947 0.370 0.839 0.933 0.600 CB 1.370 19 residues pruned to eliminate duplicates Z: 10 13.384 2.149 0.116 0.862 1.000 0.889 CB 1.365 10 residues pruned to eliminate duplicates Z: 21 15.602 1.785 0.486 0.863 0.950 0.700 CB 1.016 13 residues pruned to eliminate duplicates Z: 12 6.690 1.680 0.542 0.734 0.636 0.364 CB 0.991 Z: 11 16.917 2.011 0.276 0.847 1.000 0.900 CA 1.548 11 residues pruned to eliminate duplicates Z: 8 4.008 1.671 0.255 0.206 0.857 0.429 CB 1.194 Z: 10 5.716 1.640 0.660 0.560 0.778 0.667 CB 0.849 10 residues pruned to eliminate duplicates Z: 11 9.899 1.953 0.437 0.737 0.800 0.700 CB 1.128 11 residues pruned to eliminate duplicates Z: 14 21.191 2.077 0.738 0.918 1.000 0.846 CB 1.148 17 residues pruned to eliminate duplicates Z: 18 19.210 1.835 0.632 0.909 1.000 0.765 CB 1.104 15 residues pruned to eliminate duplicates Z: 8 11.411 1.820 0.212 0.866 1.000 0.857 CB 1.431 8 residues pruned to eliminate duplicates Z: 8 8.491 1.883 0.279 0.699 0.857 0.714 CB 1.297 8 residues pruned to eliminate duplicates Z: 9 16.407 2.089 0.655 0.877 1.000 0.875 CB 1.218 9 residues pruned to eliminate duplicates Z: 12 14.460 1.657 0.868 0.712 1.000 0.455 N 1.163 12 residues pruned to eliminate duplicates Z: 7 4.566 1.855 0.049 0.393 0.833 0.667 N 1.288 7 residues pruned to eliminate duplicates Z: 11 16.393 1.857 0.637 0.817 1.000 0.800 CA 1.295 11 residues pruned to eliminate duplicates Z: 8 20.424 1.898 1.016 0.797 1.000 0.286 CB 1.556 7 residues pruned to eliminate duplicates Z: 15 17.536 1.727 0.420 0.890 1.000 0.786 CA 1.374 15 residues pruned to eliminate duplicates Z: 18 14.952 1.910 0.548 0.902 0.882 0.647 CB 0.991 18 residues pruned to eliminate duplicates Z: 13 19.230 1.913 0.940 0.826 0.917 0.417 CB 1.230 9 residues pruned to eliminate duplicates Z: 11 11.246 1.792 0.439 0.794 0.900 0.500 CB 1.185 11 residues pruned to eliminate duplicates Z: 9 15.196 2.091 0.737 0.882 0.875 0.750 CB 1.223 9 residues pruned to eliminate duplicates Z: 10 13.153 1.910 0.485 0.889 0.889 0.889 CB 1.252 10 residues pruned to eliminate duplicates Z: 17 17.862 1.999 0.270 0.903 0.938 0.875 CA 1.338 17 residues pruned to eliminate duplicates Z: 12 12.312 1.777 0.639 0.797 0.818 0.636 CB 1.201 12 residues pruned to eliminate duplicates Z: 8 5.255 1.639 0.763 0.394 0.857 0.286 CB 0.897 10 residues pruned to eliminate duplicates Z: 7 9.852 1.928 0.134 0.889 1.000 0.667 N 1.324 6 residues pruned to eliminate duplicates Z: 7 3.766 1.619 0.083 0.388 0.833 0.333 C 1.185 Z: 8 4.612 1.419 0.497 0.313 0.857 0.286 O 1.178 Z: 9 5.884 1.657 0.212 0.749 0.625 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 6 2.887 1.273 0.660 0.297 1.000 0.400 N 0.766 Z: 12 11.899 1.892 0.135 0.886 1.000 0.909 CA 1.206 12 residues pruned to eliminate duplicates Z: 8 11.818 1.862 0.387 0.841 0.857 0.857 N 1.505 8 residues pruned to eliminate duplicates Z: 6 11.759 1.975 0.479 0.817 1.000 0.800 CB 1.366 6 residues pruned to eliminate duplicates Z: 9 9.785 1.825 0.494 0.875 0.750 0.625 CA 1.231 9 residues pruned to eliminate duplicates Z: 13 21.729 1.917 0.724 0.822 1.000 0.667 CB 1.436 14 residues pruned to eliminate duplicates Z: 10 2.420 1.317 -0.145 0.331 0.778 0.444 N 1.107 Z: 14 5.243 1.512 0.245 0.534 0.846 0.462 CB 0.883 14 residues pruned to eliminate duplicates Z: 7 5.237 1.870 0.488 0.345 0.667 0.333 CB 1.364 Z: 6 3.709 1.828 0.061 0.475 0.600 0.600 CB 1.462 6 residues pruned to eliminate duplicates Z: 17 18.723 1.941 0.726 0.843 0.812 0.562 CB 1.280 17 residues pruned to eliminate duplicates Z: 8 9.161 1.617 0.721 0.805 0.857 0.714 CA 1.112 8 residues pruned to eliminate duplicates Z: 6 5.123 1.893 -0.051 0.765 1.000 1.000 CB 1.008 6 residues pruned to eliminate duplicates Z: 8 11.499 1.728 0.348 0.878 1.000 0.714 CA 1.354 8 residues pruned to eliminate duplicates Z: 8 11.662 2.024 0.766 0.708 0.857 0.429 CB 1.191 8 residues pruned to eliminate duplicates Z: 9 5.232 1.422 0.800 0.504 0.750 0.375 CB 0.960 Z: 14 14.346 1.627 0.763 0.741 0.923 0.615 CB 1.211 14 residues pruned to eliminate duplicates Z: 16 7.559 1.620 0.410 0.460 0.867 0.400 CB 1.027 16 residues pruned to eliminate duplicates Z: 14 23.883 2.093 0.768 0.930 1.000 0.923 CB 1.252 18 residues pruned to eliminate duplicates Z: 10 4.400 1.696 0.258 0.340 0.667 0.556 CB 1.227 10 residues pruned to eliminate duplicates Z: 8 10.291 2.004 0.139 0.890 0.857 0.429 CB 1.431 8 residues pruned to eliminate duplicates Z: 8 4.254 1.793 0.653 0.496 0.714 0.571 CB 0.762 9 residues pruned to eliminate duplicates Z: 7 8.788 1.894 0.107 0.862 1.000 0.833 CA 1.256 7 residues pruned to eliminate duplicates Z: 18 29.864 2.005 0.758 0.924 0.941 0.529 CB 1.533 17 residues pruned to eliminate duplicates Z: 6 7.202 1.564 0.525 0.492 1.000 0.600 CA 1.362 6 residues pruned to eliminate duplicates Z: 17 26.913 2.038 1.026 0.896 0.812 0.625 CB 1.437 17 residues pruned to eliminate duplicates 6 0.236 1.450 1.090 0.378 0.800 0.800 CB 0.050 ? Z: 7 4.446 1.879 -0.222 0.812 1.000 0.833 CB 0.946 7 residues pruned to eliminate duplicates Z: 18 24.143 2.077 0.250 0.935 1.000 0.882 CB 1.572 18 residues pruned to eliminate duplicates Z: 16 14.374 1.879 0.426 0.886 1.000 0.600 CB 0.999 15 residues pruned to eliminate duplicates Z: 6 4.516 1.403 0.046 0.755 1.000 0.600 CA 1.096 Z: 8 6.269 1.838 0.048 0.522 0.857 0.429 CB 1.405 8 residues pruned to eliminate duplicates Z: 6 2.815 1.717 0.065 0.550 0.800 0.400 CB 0.819 Z: 20 14.557 1.889 0.407 0.793 0.895 0.632 CB 1.086 17 residues pruned to eliminate duplicates Z: 11 20.033 2.062 0.705 0.873 1.000 0.700 CB 1.313 12 residues pruned to eliminate duplicates Z: 9 13.583 1.930 0.559 0.621 1.000 1.000 CA 1.424 7 residues pruned to eliminate duplicates Z: 10 3.653 1.250 0.603 0.243 0.889 0.444 CB 0.921 Z: 9 17.956 1.919 0.752 0.856 0.875 0.750 CB 1.592 10 residues pruned to eliminate duplicates Z: 7 8.426 1.797 0.508 0.710 1.000 0.833 CB 1.050 Z: 7 3.454 1.366 0.858 0.705 0.833 0.667 CB 0.553 Z: 7 2.617 1.396 0.286 0.244 0.667 0.333 CB 1.200 Z: 7 4.299 1.802 -0.221 0.465 0.833 0.667 C 1.553 7 residues pruned to eliminate duplicates 9 1.453 1.356 0.432 0.262 0.875 0.250 CB 0.397 ? Z: 18 16.553 1.906 0.314 0.877 1.000 0.941 CB 1.165 18 residues pruned to eliminate duplicates Z: 10 12.348 1.927 0.341 0.910 1.000 0.889 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 16.088 1.836 0.700 0.829 0.800 0.700 CA 1.533 11 residues pruned to eliminate duplicates Z: 12 7.906 1.877 0.213 0.481 0.818 0.455 N 1.304 10 residues pruned to eliminate duplicates Z: 6 2.437 1.558 0.104 0.389 0.800 0.400 CB 0.891 Z: 9 2.136 1.537 0.378 0.269 0.625 0.375 CB 0.742 Z: 9 3.098 1.255 0.617 0.260 0.750 0.500 N 0.946 Z: 6 3.007 1.655 -0.100 0.707 0.800 0.400 CB 0.934 Z: 12 10.778 1.916 0.082 0.930 1.000 1.000 CA 1.097 12 residues pruned to eliminate duplicates Z: 13 13.923 1.891 0.411 0.816 0.917 0.667 CB 1.248 15 residues pruned to eliminate duplicates Z: 8 4.414 1.636 0.228 0.427 0.857 0.571 N 1.046 8 residues pruned to eliminate duplicates Z: 15 26.826 2.085 0.862 0.912 1.000 0.857 CB 1.308 15 residues pruned to eliminate duplicates 7 1.970 1.455 0.198 0.339 0.667 0.333 N 0.824 ? Z: 8 5.253 1.600 0.325 0.430 0.857 0.429 C 1.176 Z: 6 3.027 1.475 0.175 0.807 0.800 0.400 O 0.747 Z: 11 12.551 1.552 1.025 0.693 1.000 0.500 CB 1.058 8 residues pruned to eliminate duplicates Z: 9 2.667 1.662 0.076 0.429 0.625 0.250 CB 0.909 Z: 7 2.401 1.548 0.071 0.318 0.833 0.500 CB 0.867 7 1.641 1.307 0.312 0.331 0.500 0.333 N 0.940 ? Z: 13 14.627 1.847 0.521 0.754 0.917 0.417 CA 1.307 13 residues pruned to eliminate duplicates Z: 10 2.979 1.466 0.488 0.172 0.778 0.556 CB 0.870 Z: 18 13.997 1.720 0.377 0.664 0.882 0.471 CB 1.395 15 residues pruned to eliminate duplicates Z: 17 19.592 1.902 0.705 0.834 0.875 0.562 CB 1.294 17 residues pruned to eliminate duplicates Z: 9 16.220 1.920 0.845 0.755 0.875 0.250 CB 1.474 9 residues pruned to eliminate duplicates Z: 8 7.491 1.792 0.434 0.840 1.000 0.429 CB 0.822 7 residues pruned to eliminate duplicates Z: 6 5.581 1.873 -0.167 0.844 1.000 0.800 CB 1.191 6 residues pruned to eliminate duplicates Z: 17 26.332 2.003 1.060 0.912 0.750 0.250 CB 1.506 17 residues pruned to eliminate duplicates Z: 11 2.953 1.408 -0.072 0.267 0.800 0.400 O 1.165 Z: 6 3.821 1.695 0.370 0.299 0.800 0.400 N 1.152 Z: 6 3.252 1.253 0.412 0.614 0.800 0.600 N 0.923 Z: 10 5.360 1.576 0.537 0.294 0.889 0.444 CB 1.045 Z: 7 2.071 1.196 0.186 0.471 1.000 0.833 CB 0.614 Z: 9 4.446 1.462 0.843 0.373 0.750 0.750 CB 0.890 Z: 6 7.165 1.349 0.743 0.718 1.000 1.000 CB 1.119 Z: 6 3.941 1.433 0.456 0.670 1.000 0.400 CB 0.722 Z: 7 4.801 1.754 0.247 0.440 1.000 0.500 N 0.954 Z: 6 5.150 1.370 0.241 0.784 1.000 1.000 N 1.054 Z: 8 10.648 1.762 0.431 0.676 1.000 0.714 N 1.358 10 residues pruned to eliminate duplicates Z: 10 9.684 1.740 0.381 0.834 0.889 0.889 CA 1.133 10 residues pruned to eliminate duplicates Z: 13 5.695 1.719 0.002 0.443 0.917 0.750 N 1.103 13 residues pruned to eliminate duplicates Z: 6 3.449 1.234 0.222 0.856 1.000 1.000 CB 0.755 Z: 9 2.312 1.470 0.144 0.147 0.750 0.375 CB 1.001 Z: 10 2.464 1.563 0.565 0.295 0.556 0.333 CB 0.760 Z: 8 3.340 1.643 -0.147 0.242 1.000 0.571 CB 1.215 Z: 8 6.298 1.498 0.604 0.777 0.857 0.714 N 0.905 7 residues pruned to eliminate duplicates Z: 13 6.931 1.758 0.316 0.412 0.833 0.500 CB 1.138 11 residues pruned to eliminate duplicates Z: 9 5.725 1.810 0.329 0.475 0.750 0.625 CB 1.150 9 residues pruned to eliminate duplicates Z: 9 9.130 1.583 0.659 0.451 1.000 0.500 N 1.293 6 residues pruned to eliminate duplicates Z: 6 7.414 1.257 1.016 0.788 1.000 0.600 O 1.015 Z: 12 3.685 1.466 0.666 0.235 0.545 0.182 N 1.135 Z: 11 4.432 1.468 0.606 0.255 0.700 0.400 N 1.124 Z: 9 3.540 1.570 0.840 0.248 0.750 0.250 CB 0.773 Z: 10 9.329 1.697 0.536 0.551 0.889 0.333 CB 1.277 10 residues pruned to eliminate duplicates 6 1.981 1.605 0.072 0.247 0.600 0.400 C 1.148 ? Z: 10 5.683 1.602 0.337 0.420 0.889 0.444 CB 1.081 Z: 13 4.095 1.424 0.530 0.216 0.917 0.333 CB 0.827 Z: 16 12.323 1.701 0.614 0.499 0.867 0.667 CB 1.338 16 residues pruned to eliminate duplicates Z: 6 3.160 1.760 0.210 0.339 0.800 0.400 CB 0.989 Z: 8 9.710 2.048 0.127 0.827 1.000 0.857 CA 1.198 8 residues pruned to eliminate duplicates Z: 11 13.829 1.651 0.760 0.675 1.000 0.500 CB 1.281 11 residues pruned to eliminate duplicates Z: 7 4.188 1.568 0.662 0.499 1.000 0.667 CB 0.657 Z: 14 3.343 1.422 0.450 0.193 0.769 0.308 CB 0.844 Z: 7 3.656 1.399 0.488 0.525 1.000 0.333 N 0.700 Using tripeptides from previous cycle as seeds Z: 6 4.736 1.686 -0.037 0.525 1.000 0.800 O 1.272 6 residues pruned to eliminate duplicates Z: 11 7.503 1.874 0.482 0.451 0.800 0.500 CB 1.124 10 residues pruned to eliminate duplicates Z: 6 5.509 1.418 0.652 0.729 1.000 0.400 N 0.856 Z: 6 3.846 1.716 0.186 0.324 0.800 0.200 CA 1.282 6 residues pruned to eliminate duplicates Z: 8 3.520 1.567 0.189 0.364 0.714 0.286 CB 1.157 6 residues pruned to eliminate duplicates Z: 17 23.564 2.001 0.527 0.910 1.000 1.000 CB 1.367 17 residues pruned to eliminate duplicates Z: 11 10.965 1.760 0.750 0.523 0.900 0.400 N 1.224 11 residues pruned to eliminate duplicates Z: 12 17.638 1.947 0.766 0.752 1.000 0.545 CB 1.235 25 residues pruned to eliminate duplicates Z: 11 20.864 2.136 0.707 0.825 0.900 0.500 CB 1.518 11 residues pruned to eliminate duplicates Z: 17 34.439 2.110 0.853 0.927 1.000 0.688 CB 1.543 18 residues pruned to eliminate duplicates Z: 19 22.317 1.995 0.604 0.866 0.889 0.722 CB 1.354 19 residues pruned to eliminate duplicates Z: 17 28.722 2.111 0.653 0.867 1.000 0.562 CB 1.505 17 residues pruned to eliminate duplicates Z: 18 33.294 2.090 0.890 0.879 1.000 0.588 CB 1.483 18 residues pruned to eliminate duplicates Z: 18 34.496 2.110 0.794 0.935 1.000 0.471 CB 1.541 18 residues pruned to eliminate duplicates Z: 7 15.102 1.971 0.611 0.817 1.000 0.833 CA 1.474 7 residues pruned to eliminate duplicates Z: 19 29.360 2.046 0.985 0.834 0.944 0.556 CB 1.353 19 residues pruned to eliminate duplicates Z: 17 24.984 2.129 0.844 0.902 0.812 0.500 CB 1.396 17 residues pruned to eliminate duplicates Z: 16 28.196 2.135 1.128 0.860 0.867 0.467 CB 1.360 16 residues pruned to eliminate duplicates Z: 18 27.311 1.963 0.905 0.925 1.000 0.412 CB 1.243 17 residues pruned to eliminate duplicates Z: 17 33.202 2.067 1.070 0.905 1.000 0.562 CB 1.380 17 residues pruned to eliminate duplicates Z: 8 3.074 1.729 0.205 0.169 0.714 0.429 CB 1.167 Z: 13 19.714 1.958 0.692 0.850 0.917 0.667 CB 1.389 13 residues pruned to eliminate duplicates Z: 12 20.586 1.967 1.045 0.869 0.909 0.727 CB 1.239 12 residues pruned to eliminate duplicates Z: 11 6.821 1.831 0.166 0.521 0.800 0.700 CB 1.236 9 residues pruned to eliminate duplicates Z: 10 16.697 2.068 0.719 0.857 0.889 0.778 CB 1.298 10 residues pruned to eliminate duplicates Z: 11 16.913 1.868 1.057 0.544 0.900 0.600 O 1.482 11 residues pruned to eliminate duplicates Z: 10 15.611 1.980 1.210 0.622 0.778 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 12 14.905 1.937 1.108 0.706 0.909 0.636 CB 1.004 16 residues pruned to eliminate duplicates Z: 11 17.764 1.936 0.963 0.847 0.900 0.600 CB 1.219 11 residues pruned to eliminate duplicates Z: 11 18.791 1.977 1.236 0.741 0.900 0.500 CB 1.204 11 residues pruned to eliminate duplicates Z: 11 14.939 1.959 0.536 0.875 1.000 0.800 CB 1.142 11 residues pruned to eliminate duplicates Z: 10 14.522 2.098 0.678 0.735 0.778 0.444 CB 1.432 10 residues pruned to eliminate duplicates Z: 11 12.985 2.042 0.667 0.671 0.800 0.400 CB 1.288 11 residues pruned to eliminate duplicates Z: 10 15.444 2.049 0.574 0.794 0.889 0.667 CB 1.388 11 residues pruned to eliminate duplicates Z: 10 20.801 2.189 0.716 0.851 1.000 0.667 CB 1.366 11 residues pruned to eliminate duplicates Z: 9 20.263 2.142 0.822 0.836 1.000 0.625 CA 1.373 9 residues pruned to eliminate duplicates Z: 11 13.534 1.995 0.606 0.714 0.900 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 6 3.746 1.708 0.304 0.291 0.800 0.800 CB 1.188 6 residues pruned to eliminate duplicates Z: 11 11.958 1.840 0.547 0.658 1.000 0.900 CA 1.147 11 residues pruned to eliminate duplicates Z: 13 11.012 1.797 0.497 0.582 0.833 0.833 CA 1.310 12 residues pruned to eliminate duplicates Z: 14 16.739 1.838 0.461 0.869 0.923 0.923 CB 1.369 14 residues pruned to eliminate duplicates Z: 11 9.606 1.717 0.655 0.618 0.900 0.700 CA 1.063 11 residues pruned to eliminate duplicates Z: 9 14.615 1.865 0.606 0.749 1.000 0.375 CA 1.381 10 residues pruned to eliminate duplicates Z: 13 20.260 1.861 0.752 0.831 1.000 0.667 CA 1.348 17 residues pruned to eliminate duplicates Z: 18 18.559 1.707 0.613 0.764 1.000 0.824 CA 1.293 18 residues pruned to eliminate duplicates Z: 20 17.375 1.832 0.528 0.676 0.895 0.474 CB 1.353 16 residues pruned to eliminate duplicates Z: 14 18.483 1.860 0.640 0.834 0.846 0.615 CB 1.488 14 residues pruned to eliminate duplicates Z: 11 7.066 1.751 0.111 0.543 0.900 0.400 N 1.223 11 residues pruned to eliminate duplicates Z: 10 7.777 1.856 0.190 0.608 0.889 0.444 CB 1.192 10 residues pruned to eliminate duplicates Z: 9 6.984 1.836 0.208 0.532 0.875 0.375 CB 1.233 9 residues pruned to eliminate duplicates Z: 19 7.377 1.739 0.303 0.297 0.944 0.389 CB 1.019 22 residues pruned to eliminate duplicates Z: 6 2.763 1.234 0.517 0.283 0.800 0.200 CA 1.054 6 residues pruned to eliminate duplicates Z: 17 4.691 1.628 0.214 0.209 0.750 0.438 CB 1.115 12 residues pruned to eliminate duplicates Z: 6 6.760 1.622 0.747 0.488 1.000 0.400 CA 1.080 12 residues pruned to eliminate duplicates Z: 8 6.642 1.666 0.801 0.323 1.000 0.429 N 1.016 8 residues pruned to eliminate duplicates Z: 7 4.987 1.581 0.353 0.489 1.000 0.667 N 0.962 9 residues pruned to eliminate duplicates Z: 12 12.156 2.097 0.497 0.706 0.727 0.545 CB 1.331 12 residues pruned to eliminate duplicates Z: 19 15.634 1.974 0.551 0.532 0.889 0.667 CA 1.312 20 residues pruned to eliminate duplicates Z: 14 14.838 1.816 0.564 0.797 0.923 0.615 CB 1.209 14 residues pruned to eliminate duplicates Z: 18 13.556 2.077 0.369 0.585 0.882 0.765 CB 1.208 18 residues pruned to eliminate duplicates Z: 19 9.586 1.995 0.454 0.370 0.611 0.500 CA 1.464 19 residues pruned to eliminate duplicates Z: 17 20.476 2.076 0.597 0.609 0.938 0.625 CA 1.486 17 residues pruned to eliminate duplicates Z: 11 18.775 2.133 0.644 0.858 1.000 0.800 CA 1.248 11 residues pruned to eliminate duplicates Z: 19 12.452 1.966 0.481 0.576 0.833 0.667 CB 1.124 19 residues pruned to eliminate duplicates Z: 27 12.625 1.865 0.633 0.439 0.769 0.462 CB 1.126 27 residues pruned to eliminate duplicates Z: 18 13.557 2.044 0.505 0.548 0.765 0.529 CB 1.333 18 residues pruned to eliminate duplicates Z: 10 5.687 1.788 0.366 0.554 0.667 0.444 CB 1.105 10 residues pruned to eliminate duplicates Z: 22 17.039 2.038 0.678 0.557 0.714 0.571 CB 1.439 22 residues pruned to eliminate duplicates Z: 17 19.524 1.971 0.909 0.692 0.875 0.500 CB 1.244 11 residues pruned to eliminate duplicates Z: 9 5.367 1.403 0.325 0.752 1.000 0.500 CB 0.815 9 residues pruned to eliminate duplicates Z: 7 10.373 1.752 0.425 0.867 1.000 0.833 N 1.241 7 residues pruned to eliminate duplicates Z: 11 9.376 1.672 0.578 0.547 0.900 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 18 9.286 1.575 0.812 0.457 0.765 0.529 CB 1.079 11 residues pruned to eliminate duplicates Z: 8 13.984 1.691 0.932 0.829 1.000 0.429 N 1.217 8 residues pruned to eliminate duplicates Z: 9 7.856 1.687 0.565 0.429 0.875 0.375 CB 1.295 9 residues pruned to eliminate duplicates Z: 10 16.155 1.827 0.652 0.730 1.000 0.556 CB 1.450 18 residues pruned to eliminate duplicates Z: 9 13.547 1.885 0.737 0.668 0.875 0.375 CB 1.431 9 residues pruned to eliminate duplicates Z: 6 3.272 1.387 0.317 0.388 0.800 0.400 N 1.127 5 residues pruned to eliminate duplicates Z: 7 5.295 1.411 0.612 0.467 1.000 0.833 CA 0.983 Z: 6 5.834 1.718 0.478 0.376 1.000 0.800 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 8.778 1.861 0.699 0.577 1.000 0.800 CA 1.153 Z: 6 3.571 1.611 0.197 0.260 1.000 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 7 8.872 1.953 0.522 0.436 0.833 0.500 CB 1.563 7 residues pruned to eliminate duplicates Z: 16 13.532 1.681 1.062 0.639 0.733 0.200 CB 1.207 14 residues pruned to eliminate duplicates Z: 13 12.317 1.827 0.733 0.706 0.833 0.500 CB 1.118 13 residues pruned to eliminate duplicates Z: 7 4.412 1.745 0.756 0.226 0.667 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 22 15.696 1.825 0.743 0.568 0.857 0.333 CB 1.176 18 residues pruned to eliminate duplicates Z: 14 15.896 1.679 1.024 0.787 0.846 0.462 N 1.191 14 residues pruned to eliminate duplicates Z: 24 14.961 1.720 0.716 0.457 0.826 0.261 CB 1.337 24 residues pruned to eliminate duplicates Z: 20 12.841 1.817 0.632 0.525 0.737 0.316 CB 1.315 20 residues pruned to eliminate duplicates Z: 19 13.739 1.808 0.626 0.511 0.833 0.389 CB 1.307 19 residues pruned to eliminate duplicates Z: 25 14.886 1.841 0.807 0.567 0.708 0.292 CB 1.208 25 residues pruned to eliminate duplicates Z: 17 11.570 1.720 1.161 0.546 0.688 0.375 CB 1.082 17 residues pruned to eliminate duplicates Z: 17 13.686 1.756 0.829 0.526 0.875 0.250 CB 1.187 17 residues pruned to eliminate duplicates Z: 20 16.081 1.825 0.867 0.645 0.737 0.316 CA 1.284 20 residues pruned to eliminate duplicates Z: 16 15.941 1.733 0.888 0.763 0.867 0.533 CB 1.149 16 residues pruned to eliminate duplicates Z: 22 17.957 1.786 0.852 0.590 0.905 0.429 CB 1.201 22 residues pruned to eliminate duplicates Z: 14 9.424 1.817 0.663 0.581 0.769 0.385 CB 1.041 10 residues pruned to eliminate duplicates Z: 9 13.235 1.921 0.707 0.728 0.875 0.625 CA 1.327 9 residues pruned to eliminate duplicates Z: 20 19.562 1.851 0.877 0.689 0.842 0.368 CB 1.290 20 residues pruned to eliminate duplicates Z: 10 13.755 1.853 0.855 0.610 0.889 0.333 CA 1.352 10 residues pruned to eliminate duplicates Z: 11 8.316 1.657 0.599 0.593 0.800 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 7 3.221 1.464 0.347 0.183 0.833 0.167 CB 1.172 4 residues pruned to eliminate duplicates Z: 12 6.774 1.690 0.508 0.464 0.818 0.364 N 1.016 12 residues pruned to eliminate duplicates Z: 14 8.874 1.814 0.282 0.430 0.769 0.462 CB 1.479 15 residues pruned to eliminate duplicates Z: 8 8.147 1.889 0.591 0.625 0.857 0.286 CB 1.062 8 residues pruned to eliminate duplicates Z: 9 8.994 1.807 0.390 0.675 1.000 0.375 CB 1.078 9 residues pruned to eliminate duplicates Z: 11 10.712 1.944 0.329 0.547 0.900 0.500 CB 1.391 10 residues pruned to eliminate duplicates Z: 11 10.852 1.898 0.271 0.733 0.900 0.500 CA 1.282 9 residues pruned to eliminate duplicates Z: 13 15.137 1.864 0.351 0.765 1.000 0.583 CA 1.372 13 residues pruned to eliminate duplicates Z: 9 10.595 1.996 0.352 0.723 1.000 0.750 CA 1.135 9 residues pruned to eliminate duplicates Z: 11 7.200 1.783 0.350 0.577 0.900 0.500 CA 0.976 11 residues pruned to eliminate duplicates Z: 12 10.031 1.901 0.210 0.730 0.909 0.727 CA 1.175 12 residues pruned to eliminate duplicates Z: 14 10.011 1.782 0.347 0.651 0.846 0.538 CA 1.188 14 residues pruned to eliminate duplicates Z: 13 14.105 1.852 0.427 0.726 1.000 0.667 CA 1.257 13 residues pruned to eliminate duplicates Z: 10 15.281 1.845 0.596 0.753 1.000 0.889 N 1.380 10 residues pruned to eliminate duplicates Z: 10 11.045 1.707 0.303 0.691 1.000 0.889 N 1.391 10 residues pruned to eliminate duplicates Z: 10 11.389 1.889 0.366 0.550 1.000 0.778 CB 1.401 10 residues pruned to eliminate duplicates Z: 10 12.288 1.898 0.433 0.580 1.000 0.667 CB 1.395 10 residues pruned to eliminate duplicates Z: 8 8.969 1.925 0.112 0.576 1.000 0.714 CA 1.473 8 residues pruned to eliminate duplicates Z: 20 15.181 2.001 0.278 0.594 0.895 0.579 CB 1.391 22 residues pruned to eliminate duplicates Z: 7 6.839 1.846 0.452 0.500 1.000 0.333 CB 1.041 7 residues pruned to eliminate duplicates Z: 22 14.686 1.980 0.417 0.457 0.810 0.476 CB 1.474 22 residues pruned to eliminate duplicates Z: 11 13.761 2.035 0.461 0.760 0.800 0.700 CB 1.452 11 residues pruned to eliminate duplicates Z: 22 21.597 1.979 0.579 0.640 0.857 0.571 N 1.543 22 residues pruned to eliminate duplicates Z: 10 15.098 2.098 0.365 0.734 0.889 0.667 CB 1.602 10 residues pruned to eliminate duplicates Z: 11 13.438 2.041 0.858 0.610 0.900 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 12 10.693 1.809 0.864 0.556 0.818 0.273 CB 1.107 12 residues pruned to eliminate duplicates Z: 17 13.398 1.805 0.761 0.580 0.750 0.562 N 1.301 17 residues pruned to eliminate duplicates Z: 14 19.527 2.111 0.647 0.633 0.923 0.692 CB 1.490 14 residues pruned to eliminate duplicates Z: 15 19.446 2.019 0.637 0.584 0.929 0.643 CA 1.563 15 residues pruned to eliminate duplicates Z: 14 16.237 1.935 1.199 0.656 0.846 0.462 CB 1.082 14 residues pruned to eliminate duplicates Z: 27 22.087 1.910 0.725 0.692 0.808 0.615 CB 1.366 26 residues pruned to eliminate duplicates Z: 19 31.177 1.926 0.965 0.876 1.000 0.611 CA 1.411 19 residues pruned to eliminate duplicates Z: 17 29.221 2.019 0.854 0.912 0.938 0.625 CB 1.474 17 residues pruned to eliminate duplicates Z: 17 27.447 1.980 0.860 0.863 0.938 0.625 CB 1.458 17 residues pruned to eliminate duplicates Z: 6 9.405 1.933 0.470 0.751 1.000 1.000 CA 1.183 6 residues pruned to eliminate duplicates Z: 7 10.243 1.908 0.642 0.748 0.833 0.833 CB 1.283 7 residues pruned to eliminate duplicates Z: 8 9.350 1.848 0.396 0.764 0.857 0.571 CA 1.264 8 residues pruned to eliminate duplicates Z: 16 15.455 1.940 0.516 0.723 0.867 0.333 CB 1.280 16 residues pruned to eliminate duplicates Z: 7 7.748 1.846 0.442 0.487 1.000 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 9 14.728 1.805 0.972 0.726 1.000 0.500 N 1.193 18 residues pruned to eliminate duplicates Z: 13 15.530 1.664 0.858 0.709 0.917 0.500 CB 1.308 14 residues pruned to eliminate duplicates Z: 12 12.252 1.681 0.708 0.763 0.818 0.727 CB 1.244 12 residues pruned to eliminate duplicates Z: 8 11.079 1.854 0.731 0.826 0.857 0.857 CA 1.148 8 residues pruned to eliminate duplicates Z: 9 15.561 1.861 1.021 0.746 0.875 0.500 N 1.342 9 residues pruned to eliminate duplicates Z: 9 13.154 1.889 0.835 0.791 0.750 0.625 CA 1.386 9 residues pruned to eliminate duplicates Z: 18 14.434 1.770 0.877 0.477 0.824 0.529 CB 1.309 16 residues pruned to eliminate duplicates Z: 6 5.564 1.829 0.580 0.644 0.600 0.400 CB 1.254 6 residues pruned to eliminate duplicates Z: 13 13.567 1.813 0.683 0.605 0.833 0.333 CB 1.394 13 residues pruned to eliminate duplicates Z: 12 5.725 1.557 0.777 0.410 0.727 0.273 N 0.942 12 residues pruned to eliminate duplicates Z: 22 7.732 1.641 0.452 0.396 0.762 0.286 CB 1.037 22 residues pruned to eliminate duplicates Z: 16 10.264 1.733 0.674 0.534 0.733 0.400 CB 1.205 16 residues pruned to eliminate duplicates Z: 16 6.437 1.597 0.809 0.397 0.733 0.333 CB 0.874 15 residues pruned to eliminate duplicates Z: 6 4.287 1.725 0.470 0.265 1.000 0.600 CA 0.989 6 residues pruned to eliminate duplicates Z: 20 15.551 1.892 0.373 0.722 0.947 0.737 CA 1.187 27 residues pruned to eliminate duplicates Z: 13 8.257 1.994 0.181 0.817 0.750 0.583 CB 1.025 13 residues pruned to eliminate duplicates Z: 25 13.934 1.889 0.378 0.607 0.833 0.667 CB 1.184 24 residues pruned to eliminate duplicates Z: 17 16.705 1.968 0.448 0.901 0.938 0.750 CB 1.116 17 residues pruned to eliminate duplicates Z: 22 13.439 1.882 0.637 0.435 0.905 0.429 CB 1.125 23 residues pruned to eliminate duplicates Z: 15 15.604 2.047 0.254 0.887 1.000 0.929 CB 1.172 15 residues pruned to eliminate duplicates Z: 10 8.489 1.947 0.179 0.751 0.889 0.444 CB 1.108 10 residues pruned to eliminate duplicates Z: 19 15.738 1.899 0.485 0.910 0.889 0.722 CB 1.050 19 residues pruned to eliminate duplicates Z: 23 19.574 1.946 0.586 0.641 1.000 0.636 CB 1.185 23 residues pruned to eliminate duplicates Z: 24 19.085 1.932 0.568 0.663 1.000 0.478 CB 1.129 24 residues pruned to eliminate duplicates Z: 16 14.582 1.998 0.596 0.843 0.867 0.733 CB 1.014 16 residues pruned to eliminate duplicates Z: 19 12.735 1.922 0.628 0.708 0.889 0.611 CB 0.893 19 residues pruned to eliminate duplicates Z: 18 16.545 1.939 0.516 0.880 0.941 0.647 CB 1.051 18 residues pruned to eliminate duplicates Z: 17 11.604 1.971 0.216 0.800 0.938 0.750 CB 0.993 17 residues pruned to eliminate duplicates Z: 24 17.564 1.961 0.419 0.671 0.913 0.565 CB 1.231 24 residues pruned to eliminate duplicates Z: 16 16.602 2.051 0.425 0.812 0.933 0.867 CB 1.198 16 residues pruned to eliminate duplicates Z: 18 16.437 1.950 0.575 0.822 0.941 0.765 CB 1.044 18 residues pruned to eliminate duplicates Z: 20 17.632 1.898 0.655 0.791 0.895 0.737 CB 1.115 18 residues pruned to eliminate duplicates Z: 18 19.637 1.913 0.672 0.904 0.941 0.647 CB 1.127 18 residues pruned to eliminate duplicates Z: 15 21.298 1.851 0.974 0.861 1.000 0.571 CB 1.145 15 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 8 E: 18 F: 10 G: 10 H: 25 I: 25 J: 11 K: 6 L: 26 M: 18 N: 26 O: 22 P: 26 CC for partial structure against native data = 20.65 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.445, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.572, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3268 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 598 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.670 1.987 -0.145 0.526 1.000 0.444 CB 1.466 B: 11 6.373 1.951 0.142 0.494 0.800 0.400 CB 1.137 11 residues pruned to eliminate duplicates C: 21 19.105 1.916 0.349 0.850 0.900 0.800 CB 1.360 D: 11 7.316 1.949 0.074 0.523 0.800 0.500 CB 1.350 11 residues pruned to eliminate duplicates E: 8 5.827 1.974 0.132 0.406 0.857 0.571 CB 1.269 F: 11 24.023 2.064 0.899 0.873 1.000 0.800 CA 1.412 G: 12 6.794 1.850 0.203 0.444 0.818 0.545 CB 1.192 10 residues pruned to eliminate duplicates H: 7 11.796 1.938 0.356 0.787 1.000 0.667 CB 1.423 I: 11 12.840 2.040 0.291 0.834 0.900 0.700 CB 1.284 J: 9 5.369 1.913 0.197 0.335 0.875 0.500 CB 1.134 8 residues pruned to eliminate duplicates K: 8 10.938 2.175 0.309 0.638 1.000 0.714 CB 1.277 L: 7 8.024 1.967 0.518 0.765 0.667 0.667 CB 1.302 M: 10 4.385 1.897 0.436 0.516 0.667 0.444 CB 0.792 10 residues pruned to eliminate duplicates N: 7 13.148 2.105 0.494 0.825 0.833 0.667 CA 1.546 O: 17 29.385 2.098 0.693 0.927 0.938 0.625 CB 1.547 20 residues pruned to eliminate duplicates P: 18 32.686 2.032 0.926 0.923 0.941 0.706 CB 1.512 18 residues pruned to eliminate duplicates Q: 11 11.742 1.907 0.429 0.708 0.900 0.700 CB 1.253 11 residues pruned to eliminate duplicates R: 13 22.656 1.979 0.551 0.902 1.000 0.750 CB 1.520 S: 8 11.666 2.007 0.328 0.787 1.000 0.857 CA 1.286 T: 7 8.210 1.675 0.720 0.480 1.000 0.500 O 1.187 U: 10 17.036 2.126 0.945 0.856 0.778 0.444 CB 1.302 7 residues pruned to eliminate duplicates V: 9 3.239 1.730 0.280 0.376 0.500 0.375 CB 1.181 W: 14 16.999 1.953 0.501 0.861 0.769 0.538 CA 1.537 14 residues pruned to eliminate duplicates X: 8 6.813 1.762 0.063 0.778 0.857 0.714 CA 1.255 8 residues pruned to eliminate duplicates Y: 12 24.373 2.056 0.897 0.870 1.000 0.455 CB 1.375 10 residues pruned to eliminate duplicates Z: 13 16.051 1.925 0.471 0.873 0.833 0.417 CB 1.430 13 residues pruned to eliminate duplicates Z: 19 29.918 2.024 0.590 0.929 1.000 0.722 CB 1.534 18 residues pruned to eliminate duplicates Z: 13 17.130 2.008 0.462 0.877 1.000 0.833 CA 1.223 13 residues pruned to eliminate duplicates Z: 7 8.710 2.064 0.092 0.669 1.000 0.833 CB 1.350 7 residues pruned to eliminate duplicates Z: 20 21.188 1.940 0.606 0.871 0.895 0.632 CB 1.272 Z: 10 15.116 2.035 0.559 0.747 0.778 0.333 CA 1.637 Z: 13 14.258 1.954 0.228 0.816 0.917 0.500 CB 1.422 10 residues pruned to eliminate duplicates Z: 10 11.032 1.699 0.952 0.756 0.889 0.556 CB 0.994 Z: 14 19.230 1.856 0.470 0.897 1.000 0.769 CB 1.398 14 residues pruned to eliminate duplicates Z: 12 11.412 1.905 0.183 0.842 0.909 0.727 CB 1.252 11 residues pruned to eliminate duplicates Z: 10 23.057 2.264 0.569 0.920 1.000 0.778 CB 1.523 10 residues pruned to eliminate duplicates Z: 10 19.660 2.183 0.479 0.874 1.000 1.000 CB 1.477 12 residues pruned to eliminate duplicates Z: 6 10.475 1.843 0.976 0.673 0.800 0.600 CB 1.371 6 residues pruned to eliminate duplicates Z: 10 12.964 2.031 0.097 0.876 1.000 0.889 CB 1.410 9 residues pruned to eliminate duplicates Z: 7 5.711 1.881 0.517 0.580 0.667 0.333 CB 1.134 Z: 11 22.893 2.115 0.644 0.890 0.900 0.900 N 1.665 14 residues pruned to eliminate duplicates Z: 18 24.893 1.921 0.746 0.915 1.000 0.765 CB 1.273 20 residues pruned to eliminate duplicates Z: 10 14.923 1.969 1.256 0.797 0.778 0.444 CB 1.110 10 residues pruned to eliminate duplicates Z: 19 15.318 1.966 0.254 0.893 1.000 0.722 CB 1.051 19 residues pruned to eliminate duplicates Z: 15 19.410 1.911 0.561 0.851 0.857 0.643 CA 1.501 15 residues pruned to eliminate duplicates Z: 17 19.323 2.036 0.626 0.886 0.938 0.750 CB 1.123 17 residues pruned to eliminate duplicates Z: 14 16.280 1.883 0.498 0.829 0.923 0.692 CA 1.304 15 residues pruned to eliminate duplicates Z: 9 20.302 2.085 0.917 0.829 0.875 0.750 CA 1.545 9 residues pruned to eliminate duplicates Z: 11 14.920 2.030 0.536 0.804 0.900 0.700 CB 1.290 10 residues pruned to eliminate duplicates Z: 13 6.600 1.629 0.477 0.375 0.750 0.333 CB 1.206 Z: 15 20.661 1.887 0.555 0.884 0.929 0.786 CB 1.464 15 residues pruned to eliminate duplicates Z: 7 7.945 1.701 0.438 0.592 1.000 0.833 CB 1.215 Z: 13 16.633 1.978 0.112 0.874 1.000 0.833 CB 1.588 11 residues pruned to eliminate duplicates Z: 7 4.530 1.859 0.176 0.391 0.667 0.500 N 1.425 Z: 7 10.271 1.959 0.713 0.500 0.833 0.667 CA 1.500 9 residues pruned to eliminate duplicates Z: 9 3.690 1.842 -0.083 0.590 0.875 0.500 CB 0.810 9 residues pruned to eliminate duplicates Z: 8 15.546 2.060 0.375 0.833 1.000 0.857 CB 1.556 11 residues pruned to eliminate duplicates Z: 14 21.301 1.876 0.668 0.852 1.000 0.462 CA 1.396 13 residues pruned to eliminate duplicates Z: 12 8.720 1.875 0.160 0.820 0.909 0.818 CA 1.007 12 residues pruned to eliminate duplicates Z: 6 6.604 1.749 0.426 0.534 0.800 0.600 CB 1.431 8 residues pruned to eliminate duplicates Z: 22 20.818 1.817 0.626 0.862 1.000 0.714 CB 1.129 20 residues pruned to eliminate duplicates Z: 10 12.212 1.995 0.264 0.822 1.000 0.889 CB 1.220 11 residues pruned to eliminate duplicates Z: 9 14.272 1.743 0.665 0.889 1.000 0.625 CB 1.252 Z: 20 28.375 1.946 0.614 0.875 1.000 0.737 CB 1.507 20 residues pruned to eliminate duplicates Z: 19 31.561 2.013 0.709 0.896 1.000 0.444 CB 1.548 19 residues pruned to eliminate duplicates Z: 17 23.810 1.998 0.779 0.881 1.000 0.625 CB 1.213 17 residues pruned to eliminate duplicates Z: 8 8.744 1.859 -0.070 0.902 1.000 0.857 CB 1.363 8 residues pruned to eliminate duplicates Z: 19 31.830 2.018 0.654 0.930 1.000 0.611 CB 1.572 19 residues pruned to eliminate duplicates Z: 11 13.075 2.021 0.010 0.881 1.000 0.900 CA 1.467 11 residues pruned to eliminate duplicates Z: 15 7.914 1.776 0.042 0.779 0.857 0.643 CB 1.042 11 residues pruned to eliminate duplicates Z: 18 27.613 2.005 0.749 0.910 0.941 0.647 CB 1.439 18 residues pruned to eliminate duplicates Z: 18 21.965 1.996 0.843 0.840 0.941 0.529 CB 1.148 18 residues pruned to eliminate duplicates Z: 17 20.344 2.008 0.240 0.886 1.000 0.875 CB 1.473 17 residues pruned to eliminate duplicates Z: 13 14.859 1.726 0.343 0.818 1.000 0.417 CB 1.404 11 residues pruned to eliminate duplicates Z: 6 2.646 1.497 1.196 0.664 1.000 0.400 CB 0.309 Z: 8 4.909 1.546 0.220 0.679 0.714 0.429 N 1.168 8 residues pruned to eliminate duplicates Z: 8 15.751 1.963 0.660 0.684 1.000 0.571 CB 1.543 8 residues pruned to eliminate duplicates Z: 12 17.540 2.016 0.583 0.875 0.909 0.727 CB 1.325 12 residues pruned to eliminate duplicates Z: 7 3.949 1.744 0.429 0.820 1.000 0.833 CB 0.490 Z: 12 9.838 1.904 0.012 0.781 0.909 0.636 CA 1.321 12 residues pruned to eliminate duplicates Z: 18 31.153 2.043 0.806 0.892 0.941 0.353 CB 1.563 18 residues pruned to eliminate duplicates Z: 20 19.667 1.967 0.405 0.893 0.895 0.737 CB 1.310 21 residues pruned to eliminate duplicates Z: 12 9.759 1.790 0.194 0.699 0.909 0.727 CB 1.263 9 residues pruned to eliminate duplicates Z: 14 23.467 1.960 0.756 0.881 0.923 0.692 CB 1.483 14 residues pruned to eliminate duplicates Z: 8 8.182 1.556 0.487 0.707 1.000 0.714 CB 1.107 Z: 21 20.710 1.868 0.514 0.869 1.000 0.650 CB 1.195 21 residues pruned to eliminate duplicates Z: 9 4.414 1.846 -0.086 0.299 0.875 0.375 CB 1.323 Z: 9 14.735 1.791 0.462 0.853 1.000 1.000 CA 1.470 7 residues pruned to eliminate duplicates Z: 13 22.845 1.955 0.689 0.896 1.000 0.750 CB 1.431 13 residues pruned to eliminate duplicates Z: 6 3.154 1.358 0.102 0.701 1.000 0.800 CB 0.784 6 1.144 1.847 -0.063 0.644 0.800 0.600 CB 0.323 ? Z: 20 26.358 1.933 0.479 0.908 1.000 0.842 CB 1.503 20 residues pruned to eliminate duplicates Z: 19 17.847 1.955 0.332 0.918 0.944 0.833 CB 1.207 19 residues pruned to eliminate duplicates Z: 7 3.045 1.605 0.427 0.400 0.667 0.667 N 0.905 Z: 12 17.590 1.896 0.773 0.861 0.909 0.636 CB 1.275 4 residues pruned to eliminate duplicates Z: 21 22.868 1.943 0.789 0.869 1.000 0.700 CB 1.074 21 residues pruned to eliminate duplicates Z: 10 9.111 1.792 0.300 0.826 0.889 0.556 N 1.106 10 residues pruned to eliminate duplicates Z: 8 5.982 1.583 0.519 0.854 0.857 0.571 CB 0.810 Z: 10 21.050 1.992 1.218 0.858 1.000 0.667 CB 1.169 10 residues pruned to eliminate duplicates Z: 14 17.105 1.801 0.520 0.803 1.000 0.692 CB 1.330 14 residues pruned to eliminate duplicates Z: 6 3.830 1.570 0.418 0.383 0.800 0.200 CB 1.089 6 residues pruned to eliminate duplicates Z: 17 18.736 2.030 0.591 0.913 0.875 0.625 CB 1.173 17 residues pruned to eliminate duplicates Z: 10 11.011 1.808 0.499 0.746 0.889 0.667 CA 1.223 16 residues pruned to eliminate duplicates Z: 9 20.669 2.127 0.708 0.895 1.000 0.625 CB 1.443 9 residues pruned to eliminate duplicates Z: 6 7.932 1.794 0.985 0.850 1.000 0.800 CB 0.738 Z: 6 3.449 1.441 0.767 0.389 0.600 0.400 CB 1.135 Z: 8 11.448 1.794 0.442 0.766 1.000 0.714 CB 1.321 8 residues pruned to eliminate duplicates Z: 11 13.293 1.731 0.593 0.778 0.900 0.700 N 1.325 8 residues pruned to eliminate duplicates Z: 7 7.778 1.938 0.044 0.831 1.000 0.833 CB 1.179 7 residues pruned to eliminate duplicates Z: 12 17.111 1.983 0.337 0.875 0.909 0.636 CB 1.557 12 residues pruned to eliminate duplicates Z: 20 24.278 1.923 0.465 0.897 1.000 0.842 CB 1.415 20 residues pruned to eliminate duplicates Z: 8 3.154 1.639 0.774 0.185 0.571 0.286 CB 1.048 6 1.602 1.684 -0.432 0.547 0.800 0.600 CB 0.895 ? Z: 19 18.297 1.984 0.720 0.873 0.833 0.500 CB 1.105 19 residues pruned to eliminate duplicates Z: 12 11.236 1.683 0.583 0.679 1.000 0.545 CA 1.078 10 residues pruned to eliminate duplicates Z: 9 12.182 2.126 0.456 0.719 0.875 0.625 CB 1.304 9 residues pruned to eliminate duplicates 8 1.928 1.367 0.158 0.278 0.571 0.143 N 1.035 ? Z: 8 5.671 1.394 0.313 0.801 0.857 0.714 O 1.050 8 residues pruned to eliminate duplicates Z: 10 10.346 1.811 0.797 0.744 0.667 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 8 9.480 2.068 0.167 0.503 0.857 0.571 CB 1.726 8 residues pruned to eliminate duplicates Z: 16 12.156 1.912 0.580 0.796 0.867 0.400 CB 0.925 16 residues pruned to eliminate duplicates Z: 6 2.598 1.605 0.113 0.356 0.800 0.400 CB 0.950 6 residues pruned to eliminate duplicates Z: 10 7.985 1.886 0.104 0.477 0.889 0.333 N 1.472 10 residues pruned to eliminate duplicates Z: 7 9.804 2.016 0.169 0.749 1.000 0.667 CB 1.360 7 residues pruned to eliminate duplicates Z: 11 8.198 1.783 0.383 0.682 0.900 0.500 CB 0.988 10 residues pruned to eliminate duplicates Z: 16 6.872 1.670 0.403 0.618 0.800 0.533 CB 0.847 16 residues pruned to eliminate duplicates Z: 20 22.564 1.987 0.624 0.904 0.947 0.579 CB 1.206 20 residues pruned to eliminate duplicates Z: 7 5.113 1.848 -0.150 0.787 1.000 0.833 CB 1.033 7 residues pruned to eliminate duplicates 6 1.541 1.548 0.306 0.299 0.600 0.600 CB 0.711 ? Z: 8 13.740 1.779 0.603 0.840 1.000 0.714 N 1.359 8 residues pruned to eliminate duplicates Z: 6 5.576 1.686 0.533 0.708 0.800 0.600 O 0.998 Z: 8 7.720 1.716 0.579 0.565 0.857 0.429 N 1.179 8 residues pruned to eliminate duplicates Z: 9 2.643 1.554 0.510 0.062 0.625 0.000 CB 1.134 Z: 10 5.631 1.568 0.662 0.201 0.778 0.333 O 1.321 Z: 10 15.170 1.808 0.462 0.803 1.000 0.667 CA 1.468 10 residues pruned to eliminate duplicates Z: 6 3.613 1.563 0.330 0.298 0.800 0.800 CA 1.218 5 residues pruned to eliminate duplicates Z: 18 15.206 1.868 0.362 0.886 0.941 0.824 CB 1.112 18 residues pruned to eliminate duplicates 8 1.848 1.448 0.178 0.207 0.714 0.429 CB 0.811 ? Z: 8 5.125 1.645 0.546 0.525 0.857 0.429 CA 0.867 8 residues pruned to eliminate duplicates Z: 20 21.363 1.978 0.603 0.820 0.947 0.579 CB 1.236 20 residues pruned to eliminate duplicates Z: 18 18.475 1.928 0.644 0.766 0.882 0.471 CB 1.266 20 residues pruned to eliminate duplicates 6 1.334 1.855 -0.214 0.460 0.800 0.600 CB 0.533 ? Z: 6 3.001 1.515 0.099 0.462 0.800 0.800 CB 1.047 Z: 13 20.831 1.945 0.765 0.842 1.000 0.750 CB 1.305 13 residues pruned to eliminate duplicates Z: 19 29.881 2.027 0.849 0.923 0.944 0.611 CB 1.398 19 residues pruned to eliminate duplicates Z: 6 2.418 1.394 0.448 0.492 0.800 0.600 CB 0.675 Z: 20 14.514 1.928 0.642 0.855 0.947 0.526 CB 0.820 20 residues pruned to eliminate duplicates Z: 14 3.852 1.441 0.272 0.370 0.769 0.308 CB 0.871 Z: 8 3.680 1.338 0.882 0.505 0.714 0.429 CB 0.769 Z: 23 19.655 2.011 0.466 0.642 0.909 0.545 CA 1.369 29 residues pruned to eliminate duplicates Z: 10 2.179 1.243 0.556 0.317 0.556 0.111 N 0.828 Z: 14 13.285 1.703 0.787 0.582 0.923 0.538 CB 1.213 9 residues pruned to eliminate duplicates Z: 6 4.498 1.672 0.259 0.295 0.800 0.600 CA 1.503 3 residues pruned to eliminate duplicates Z: 23 22.099 2.085 0.784 0.604 0.864 0.636 CB 1.328 21 residues pruned to eliminate duplicates Z: 7 2.485 1.336 0.384 0.240 0.833 0.667 CB 0.889 6 residues pruned to eliminate duplicates Z: 11 10.550 1.832 0.765 0.519 0.800 0.600 N 1.266 11 residues pruned to eliminate duplicates Z: 12 16.036 1.986 0.578 0.852 0.909 0.273 CA 1.255 12 residues pruned to eliminate duplicates Z: 6 3.498 1.350 0.122 0.620 0.800 0.800 N 1.153 Z: 8 4.417 1.618 0.402 0.491 0.714 0.429 CB 1.039 8 residues pruned to eliminate duplicates Z: 11 3.917 1.564 0.692 0.363 0.600 0.200 CB 0.904 Z: 11 6.363 1.595 0.293 0.378 1.000 0.300 N 1.112 Z: 7 3.759 1.682 0.355 0.801 0.833 0.667 CB 0.621 Z: 14 19.318 1.946 0.497 0.883 0.923 0.692 CB 1.440 13 residues pruned to eliminate duplicates Z: 8 3.659 1.708 0.067 0.820 1.000 0.857 CB 0.575 8 residues pruned to eliminate duplicates Z: 7 3.620 1.650 0.405 0.299 0.667 0.167 CB 1.198 Z: 11 19.111 2.091 0.532 0.827 1.000 0.800 CA 1.422 11 residues pruned to eliminate duplicates Z: 7 4.879 1.579 0.338 0.555 0.833 0.500 CB 1.073 Z: 7 4.296 1.415 0.979 0.228 0.667 0.333 O 1.290 Z: 13 9.655 1.637 0.331 0.589 1.000 0.667 CB 1.174 Z: 7 3.692 1.360 0.475 0.801 0.833 0.500 CB 0.693 Z: 6 2.445 1.620 0.096 0.248 0.600 0.400 O 1.372 Z: 6 3.011 1.846 0.313 0.239 0.600 0.400 CA 1.254 15 residues pruned to eliminate duplicates Z: 8 3.705 1.369 0.204 0.345 1.000 0.429 CB 1.006 Z: 9 3.450 1.639 0.082 0.558 0.750 0.250 CB 0.867 Z: 10 3.002 1.668 0.543 0.207 0.556 0.222 N 0.989 10 residues pruned to eliminate duplicates Z: 21 19.007 1.812 0.758 0.857 0.950 0.550 CB 1.035 21 residues pruned to eliminate duplicates 6 1.054 1.201 -0.029 0.297 0.800 0.400 N 0.634 ? Z: 11 17.287 1.907 0.558 0.860 1.000 0.800 CB 1.353 11 residues pruned to eliminate duplicates Z: 17 11.596 1.948 0.375 0.653 0.750 0.562 CB 1.252 17 residues pruned to eliminate duplicates Z: 7 4.126 1.201 0.451 0.496 1.000 0.500 CB 0.971 Z: 8 5.786 1.647 0.717 0.352 0.857 0.714 CA 1.058 6 residues pruned to eliminate duplicates Z: 7 2.299 1.625 0.553 0.242 0.833 0.333 CB 0.601 6 residues pruned to eliminate duplicates Z: 7 3.000 1.297 0.119 0.470 0.833 0.500 CB 1.044 Z: 10 11.314 1.990 0.293 0.545 0.889 0.667 CB 1.578 10 residues pruned to eliminate duplicates Z: 6 8.783 1.887 0.255 0.719 1.000 1.000 CA 1.360 7 residues pruned to eliminate duplicates Z: 10 2.984 1.733 0.004 0.157 0.778 0.333 CB 1.120 Z: 11 12.332 1.786 0.413 0.769 0.900 0.500 CA 1.353 11 residues pruned to eliminate duplicates Z: 6 2.618 1.309 0.238 0.353 0.800 0.400 N 1.059 Z: 9 11.084 1.806 0.791 0.648 1.000 0.750 CA 1.056 8 residues pruned to eliminate duplicates Z: 10 3.380 1.450 0.902 0.178 0.667 0.556 CB 0.904 Z: 7 2.624 1.805 -0.193 0.482 0.833 0.500 CB 0.898 10 residues pruned to eliminate duplicates Z: 7 4.201 1.680 0.301 0.304 0.667 0.500 CA 1.465 Z: 10 19.030 2.036 1.137 0.716 0.889 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 8 10.061 1.788 0.365 0.797 1.000 0.714 CB 1.202 7 residues pruned to eliminate duplicates Z: 8 16.320 1.868 0.694 0.834 1.000 0.571 CA 1.461 8 residues pruned to eliminate duplicates Z: 7 3.475 1.487 0.363 0.277 0.833 0.500 CB 1.081 Z: 9 4.042 1.521 0.247 0.441 0.875 0.625 N 0.915 Z: 10 3.745 1.525 0.248 0.344 0.778 0.556 CB 1.000 7 residues pruned to eliminate duplicates Z: 8 3.400 1.269 0.968 0.321 0.714 0.571 CA 0.877 Z: 7 4.094 1.346 0.769 0.249 0.833 0.333 O 1.125 Z: 13 19.324 1.954 0.721 0.848 0.917 0.583 CA 1.342 13 residues pruned to eliminate duplicates Z: 15 15.577 1.701 0.737 0.762 0.857 0.643 CA 1.303 18 residues pruned to eliminate duplicates 8 1.935 1.588 -0.300 0.424 1.000 0.571 CB 0.712 ? Z: 7 3.234 1.367 0.114 0.466 1.000 1.000 CA 0.898 Z: 16 18.188 1.916 0.481 0.724 0.933 0.533 CB 1.450 16 residues pruned to eliminate duplicates Z: 7 2.834 1.894 -0.022 0.425 0.667 0.167 CB 1.014 7 residues pruned to eliminate duplicates Z: 14 16.798 1.914 0.373 0.838 0.923 0.615 CB 1.436 14 residues pruned to eliminate duplicates 6 1.329 1.323 0.489 0.297 0.600 0.600 CA 0.631 ? Z: 21 17.720 1.940 0.429 0.733 0.950 0.650 CB 1.220 21 residues pruned to eliminate duplicates Z: 18 10.814 1.633 0.296 0.558 1.000 0.529 CB 1.171 18 residues pruned to eliminate duplicates Z: 17 16.972 1.986 0.341 0.871 0.938 0.688 CB 1.240 17 residues pruned to eliminate duplicates Z: 9 8.783 2.027 0.236 0.652 0.750 0.625 CA 1.433 9 residues pruned to eliminate duplicates Z: 6 2.681 1.238 0.539 0.377 0.800 0.400 C 0.897 Z: 9 11.887 1.752 0.739 0.568 1.000 0.875 CB 1.291 13 residues pruned to eliminate duplicates Z: 6 9.002 1.790 0.323 0.630 1.000 0.600 CA 1.504 6 residues pruned to eliminate duplicates Z: 11 4.586 1.491 0.417 0.432 1.000 0.700 CB 0.736 7 1.880 1.301 0.184 0.378 0.667 0.500 N 0.851 ? Z: 16 8.250 1.768 0.605 0.374 0.733 0.333 N 1.171 17 residues pruned to eliminate duplicates Z: 7 2.525 1.478 0.156 0.493 0.833 0.500 C 0.729 Using tripeptides from previous cycle as seeds Z: 11 8.712 1.902 0.092 0.571 0.900 0.600 CB 1.376 10 residues pruned to eliminate duplicates Z: 6 4.399 1.717 0.011 0.452 1.000 0.800 N 1.191 6 residues pruned to eliminate duplicates Z: 10 13.782 1.938 0.570 0.640 0.889 0.556 N 1.490 12 residues pruned to eliminate duplicates Z: 6 4.372 1.583 0.212 0.836 1.000 0.800 CB 0.763 Z: 8 6.033 1.405 0.447 0.815 1.000 0.429 CB 0.853 6 residues pruned to eliminate duplicates Z: 7 4.572 1.545 0.425 0.774 1.000 0.667 CB 0.665 7 residues pruned to eliminate duplicates Z: 6 3.406 1.761 0.016 0.443 0.800 0.400 N 1.129 6 residues pruned to eliminate duplicates Z: 9 2.032 1.624 0.027 0.319 0.625 0.250 CB 0.841 9 residues pruned to eliminate duplicates Z: 9 2.931 1.581 -0.064 0.336 0.750 0.500 CB 1.118 8 residues pruned to eliminate duplicates 6 1.879 1.609 0.196 0.351 0.600 0.200 CA 0.855 ? Z: 19 24.100 2.007 0.412 0.873 1.000 0.833 CB 1.460 19 residues pruned to eliminate duplicates Z: 19 30.426 2.079 0.652 0.882 1.000 0.778 CB 1.510 19 residues pruned to eliminate duplicates Z: 17 31.534 2.189 0.565 0.933 1.000 0.812 CB 1.606 25 residues pruned to eliminate duplicates Z: 13 12.930 1.832 0.521 0.743 0.833 0.417 CB 1.294 13 residues pruned to eliminate duplicates Z: 20 26.158 1.994 0.633 0.863 0.947 0.632 CB 1.427 20 residues pruned to eliminate duplicates Z: 19 31.407 2.058 0.630 0.919 1.000 0.722 CB 1.555 19 residues pruned to eliminate duplicates Z: 19 29.287 2.078 0.645 0.879 0.944 0.611 CB 1.551 19 residues pruned to eliminate duplicates Z: 18 31.649 2.144 0.536 0.936 1.000 0.706 CB 1.623 17 residues pruned to eliminate duplicates Z: 18 27.698 2.111 0.464 0.915 0.941 0.765 CB 1.632 18 residues pruned to eliminate duplicates Z: 18 30.841 2.049 0.784 0.893 1.000 0.588 CB 1.469 18 residues pruned to eliminate duplicates Z: 19 31.129 2.073 0.645 0.878 1.000 0.500 CB 1.561 19 residues pruned to eliminate duplicates Z: 21 24.347 1.938 0.855 0.724 0.850 0.350 N 1.456 21 residues pruned to eliminate duplicates Z: 18 37.407 2.116 1.064 0.878 1.000 0.529 CB 1.508 18 residues pruned to eliminate duplicates Z: 7 5.314 1.896 0.321 0.590 0.667 0.500 N 1.192 Z: 12 8.967 1.764 0.490 0.524 0.818 0.636 CB 1.228 18 residues pruned to eliminate duplicates Z: 20 31.771 1.965 0.949 0.906 0.947 0.632 CB 1.429 20 residues pruned to eliminate duplicates Z: 11 15.529 1.999 0.968 0.765 0.900 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 11 15.156 2.021 1.176 0.761 0.800 0.500 CB 1.081 11 residues pruned to eliminate duplicates Z: 11 19.950 2.053 1.088 0.773 0.900 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 11 16.744 1.970 1.042 0.734 0.800 0.400 CB 1.333 11 residues pruned to eliminate duplicates Z: 10 22.836 2.145 1.267 0.857 0.889 0.556 CB 1.297 10 residues pruned to eliminate duplicates Z: 11 21.587 1.992 1.214 0.782 1.000 0.300 CB 1.207 11 residues pruned to eliminate duplicates Z: 10 23.277 2.038 1.063 0.711 1.000 0.444 CB 1.523 13 residues pruned to eliminate duplicates Z: 11 22.411 2.014 1.126 0.834 0.900 0.500 CB 1.378 11 residues pruned to eliminate duplicates Z: 11 14.674 2.091 0.354 0.721 0.900 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 10 17.032 2.230 0.232 0.868 1.000 0.667 CB 1.511 11 residues pruned to eliminate duplicates Z: 11 12.843 2.034 0.226 0.868 0.900 0.700 CA 1.323 11 residues pruned to eliminate duplicates Z: 10 20.475 2.278 0.307 0.862 1.000 0.778 CB 1.684 10 residues pruned to eliminate duplicates Z: 11 17.104 2.091 0.316 0.839 1.000 0.700 CA 1.468 11 residues pruned to eliminate duplicates Z: 11 17.027 2.148 0.647 0.715 0.900 0.500 CA 1.392 11 residues pruned to eliminate duplicates Z: 11 17.281 2.083 0.606 0.691 0.900 0.700 CA 1.524 11 residues pruned to eliminate duplicates Z: 15 10.572 1.853 0.300 0.521 0.786 0.500 CA 1.461 15 residues pruned to eliminate duplicates Z: 16 18.208 2.001 0.347 0.803 0.933 0.600 CB 1.434 16 residues pruned to eliminate duplicates Z: 13 14.673 1.859 0.511 0.577 1.000 0.750 CA 1.400 13 residues pruned to eliminate duplicates Z: 20 18.834 1.910 0.606 0.686 0.842 0.526 CB 1.411 20 residues pruned to eliminate duplicates Z: 20 19.812 1.942 0.468 0.712 0.947 0.684 CB 1.389 20 residues pruned to eliminate duplicates Z: 17 21.111 1.941 0.620 0.717 0.938 0.812 CB 1.471 17 residues pruned to eliminate duplicates Z: 21 22.440 1.924 0.617 0.732 0.950 0.550 CB 1.378 20 residues pruned to eliminate duplicates Z: 14 24.543 2.013 0.725 0.884 0.923 0.538 CB 1.534 14 residues pruned to eliminate duplicates Z: 21 11.546 1.875 0.466 0.525 0.800 0.450 CB 1.145 21 residues pruned to eliminate duplicates Z: 8 4.687 1.901 0.014 0.640 0.857 0.429 CB 0.941 8 residues pruned to eliminate duplicates Z: 16 5.417 1.903 0.172 0.358 0.733 0.267 CB 0.997 16 residues pruned to eliminate duplicates Z: 9 5.038 1.940 0.004 0.573 0.750 0.250 CB 1.136 9 residues pruned to eliminate duplicates Z: 13 4.566 1.816 0.246 0.171 0.750 0.250 CB 1.158 13 residues pruned to eliminate duplicates Z: 13 3.783 1.769 0.082 0.178 0.750 0.250 CB 1.123 13 residues pruned to eliminate duplicates Z: 19 5.701 1.721 0.122 0.322 0.833 0.444 CB 1.016 19 residues pruned to eliminate duplicates Z: 13 4.120 1.756 -0.070 0.199 0.917 0.333 CB 1.137 13 residues pruned to eliminate duplicates Z: 11 4.871 1.832 0.073 0.178 0.900 0.300 CB 1.285 11 residues pruned to eliminate duplicates Z: 6 7.134 1.801 0.306 0.589 0.800 0.800 CA 1.556 6 residues pruned to eliminate duplicates Z: 10 7.302 1.742 0.546 0.361 0.778 0.444 N 1.350 14 residues pruned to eliminate duplicates Z: 8 6.921 1.754 0.651 0.295 1.000 0.571 N 1.136 8 residues pruned to eliminate duplicates Z: 12 14.916 2.173 0.406 0.521 0.909 0.636 CB 1.585 12 residues pruned to eliminate duplicates Z: 17 22.715 2.177 0.685 0.622 0.938 0.625 CB 1.471 17 residues pruned to eliminate duplicates Z: 16 18.196 2.194 0.537 0.641 0.867 0.867 CB 1.409 16 residues pruned to eliminate duplicates Z: 17 17.837 2.123 0.467 0.566 0.938 0.625 CA 1.433 17 residues pruned to eliminate duplicates Z: 13 10.590 1.960 0.533 0.455 0.833 0.583 CB 1.278 13 residues pruned to eliminate duplicates Z: 17 18.911 2.166 0.398 0.652 0.938 0.750 CA 1.445 17 residues pruned to eliminate duplicates Z: 18 14.359 2.101 0.332 0.598 0.882 0.706 CA 1.284 18 residues pruned to eliminate duplicates Z: 17 19.662 2.129 0.676 0.654 0.875 0.688 CA 1.364 17 residues pruned to eliminate duplicates Z: 26 19.036 2.031 0.504 0.533 0.880 0.560 CB 1.371 26 residues pruned to eliminate duplicates Z: 7 18.082 2.077 0.938 0.813 1.000 0.667 CA 1.397 7 residues pruned to eliminate duplicates Z: 17 22.720 2.144 0.750 0.663 0.875 0.562 CA 1.488 19 residues pruned to eliminate duplicates Z: 12 22.795 2.169 0.808 0.861 0.909 0.818 CB 1.417 12 residues pruned to eliminate duplicates Z: 24 19.944 2.037 0.663 0.578 0.826 0.609 CB 1.379 24 residues pruned to eliminate duplicates Z: 23 21.616 2.020 0.726 0.604 0.864 0.636 CB 1.386 23 residues pruned to eliminate duplicates Z: 13 7.303 1.671 0.849 0.340 0.750 0.417 CB 1.083 13 residues pruned to eliminate duplicates Z: 24 23.697 2.035 0.839 0.568 0.870 0.522 CB 1.422 24 residues pruned to eliminate duplicates Z: 8 6.948 1.859 0.716 0.471 0.714 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 12 8.816 1.676 0.687 0.303 0.818 0.545 CB 1.431 12 residues pruned to eliminate duplicates Z: 24 18.406 2.031 0.584 0.521 0.783 0.522 CB 1.493 24 residues pruned to eliminate duplicates Z: 11 13.887 1.813 0.555 0.699 1.000 0.800 CA 1.299 9 residues pruned to eliminate duplicates Z: 8 11.237 1.704 0.519 0.887 1.000 1.000 CA 1.184 8 residues pruned to eliminate duplicates Z: 9 17.707 1.944 0.642 0.750 1.000 1.000 CA 1.570 10 residues pruned to eliminate duplicates Z: 7 12.411 1.895 0.633 0.753 1.000 0.667 CA 1.306 7 residues pruned to eliminate duplicates Z: 15 12.640 1.850 0.563 0.468 0.857 0.429 CB 1.408 11 residues pruned to eliminate duplicates Z: 10 10.616 1.745 0.513 0.839 0.889 0.556 N 1.126 9 residues pruned to eliminate duplicates Z: 10 12.569 1.894 0.560 0.659 0.889 0.556 N 1.377 10 residues pruned to eliminate duplicates Z: 11 16.636 1.818 0.622 0.708 1.000 0.300 CA 1.477 16 residues pruned to eliminate duplicates Z: 6 6.301 1.738 1.099 0.674 0.600 0.600 CB 1.097 6 1.880 1.457 0.388 0.287 0.600 0.200 CA 0.881 ? Z: 18 20.130 1.806 0.830 0.723 1.000 0.706 CA 1.208 21 residues pruned to eliminate duplicates Z: 13 20.169 1.936 0.858 0.835 0.917 0.333 CA 1.322 13 residues pruned to eliminate duplicates Z: 28 11.692 1.824 0.565 0.469 0.741 0.296 CB 1.098 28 residues pruned to eliminate duplicates Z: 15 15.024 1.751 0.757 0.789 0.786 0.429 CB 1.289 15 residues pruned to eliminate duplicates Z: 9 11.863 1.843 0.688 0.648 0.875 0.375 CA 1.342 9 residues pruned to eliminate duplicates Z: 23 11.726 1.797 0.658 0.488 0.636 0.273 CB 1.335 23 residues pruned to eliminate duplicates Z: 23 16.305 1.907 0.708 0.593 0.773 0.364 CB 1.263 23 residues pruned to eliminate duplicates Z: 24 15.569 1.932 0.781 0.501 0.783 0.304 CB 1.204 24 residues pruned to eliminate duplicates Z: 22 11.621 1.866 0.779 0.480 0.714 0.333 CB 1.092 22 residues pruned to eliminate duplicates Z: 25 11.790 1.802 0.736 0.502 0.750 0.292 CB 1.024 25 residues pruned to eliminate duplicates Z: 26 19.530 1.875 0.722 0.551 0.920 0.520 CB 1.250 26 residues pruned to eliminate duplicates Z: 22 19.964 1.909 0.774 0.647 0.857 0.286 CB 1.308 22 residues pruned to eliminate duplicates Z: 13 16.096 1.855 0.840 0.687 0.917 0.583 CB 1.252 14 residues pruned to eliminate duplicates Z: 11 9.432 1.827 0.577 0.647 0.700 0.400 CA 1.290 11 residues pruned to eliminate duplicates Z: 10 15.788 1.992 0.656 0.715 0.889 0.667 CA 1.477 10 residues pruned to eliminate duplicates Z: 8 11.004 2.044 0.592 0.660 0.857 0.714 CB 1.285 8 residues pruned to eliminate duplicates Z: 22 18.108 1.847 0.792 0.680 0.810 0.381 CB 1.250 22 residues pruned to eliminate duplicates Z: 9 6.057 1.716 0.458 0.492 0.750 0.375 CA 1.150 7 residues pruned to eliminate duplicates Z: 6 2.692 1.390 0.320 0.266 0.800 0.200 N 1.070 Z: 15 9.032 1.750 0.362 0.572 0.857 0.357 N 1.103 17 residues pruned to eliminate duplicates Z: 9 9.526 1.964 0.336 0.709 0.875 0.500 N 1.214 9 residues pruned to eliminate duplicates Z: 9 8.947 2.004 0.234 0.688 0.875 0.500 N 1.230 9 residues pruned to eliminate duplicates Z: 12 8.924 1.902 0.260 0.508 0.818 0.545 N 1.361 15 residues pruned to eliminate duplicates Z: 11 11.269 1.847 0.217 0.807 0.900 0.800 N 1.348 11 residues pruned to eliminate duplicates Z: 10 6.292 2.070 0.227 0.488 0.556 0.444 CA 1.505 10 residues pruned to eliminate duplicates Z: 8 11.590 1.967 0.288 0.838 0.857 0.714 CA 1.508 9 residues pruned to eliminate duplicates Z: 12 13.406 1.891 0.311 0.725 0.909 0.636 CB 1.464 12 residues pruned to eliminate duplicates Z: 16 8.000 1.798 0.351 0.393 0.800 0.467 N 1.190 9 residues pruned to eliminate duplicates Z: 13 10.628 1.656 0.245 0.763 0.917 0.583 CA 1.285 13 residues pruned to eliminate duplicates Z: 13 15.327 1.893 0.527 0.715 0.917 0.583 CA 1.374 13 residues pruned to eliminate duplicates Z: 13 13.500 1.856 0.464 0.771 1.000 0.583 CA 1.129 13 residues pruned to eliminate duplicates Z: 10 10.420 1.916 0.050 0.730 1.000 0.778 N 1.403 10 residues pruned to eliminate duplicates Z: 9 8.774 2.001 -0.042 0.651 0.875 0.875 N 1.607 7 residues pruned to eliminate duplicates Z: 10 10.850 1.611 0.382 0.770 1.000 0.556 N 1.279 10 residues pruned to eliminate duplicates Z: 10 10.054 1.897 0.303 0.564 1.000 0.778 N 1.274 10 residues pruned to eliminate duplicates Z: 10 7.891 1.869 0.133 0.525 0.778 0.444 CB 1.558 8 residues pruned to eliminate duplicates Z: 11 13.078 2.000 0.425 0.703 0.800 0.800 CB 1.508 11 residues pruned to eliminate duplicates Z: 19 16.954 2.046 0.381 0.632 0.833 0.611 CB 1.499 23 residues pruned to eliminate duplicates Z: 11 20.893 2.160 0.417 0.902 1.000 0.700 N 1.539 11 residues pruned to eliminate duplicates Z: 13 11.199 2.032 0.517 0.646 0.917 0.750 CB 0.999 13 residues pruned to eliminate duplicates Z: 24 15.944 1.931 0.379 0.581 0.913 0.478 CB 1.264 24 residues pruned to eliminate duplicates Z: 15 13.130 1.956 0.464 0.641 0.786 0.571 N 1.367 15 residues pruned to eliminate duplicates Z: 18 15.892 1.947 0.596 0.573 0.824 0.529 N 1.403 18 residues pruned to eliminate duplicates Z: 13 17.725 2.014 0.894 0.605 0.917 0.583 N 1.325 13 residues pruned to eliminate duplicates Z: 9 19.647 2.121 0.947 0.897 0.875 0.750 N 1.376 9 residues pruned to eliminate duplicates Z: 13 14.328 2.040 0.974 0.668 0.750 0.500 N 1.173 13 residues pruned to eliminate duplicates Z: 16 28.758 2.058 0.744 0.881 0.933 0.533 CB 1.606 17 residues pruned to eliminate duplicates Z: 17 27.763 2.000 0.802 0.919 1.000 0.562 CB 1.357 17 residues pruned to eliminate duplicates Z: 19 27.195 1.928 0.755 0.849 0.944 0.611 CB 1.488 19 residues pruned to eliminate duplicates Z: 26 21.871 1.986 0.451 0.718 0.920 0.680 CB 1.354 26 residues pruned to eliminate duplicates Z: 18 26.196 1.998 0.626 0.915 1.000 0.941 CB 1.382 18 residues pruned to eliminate duplicates Z: 6 10.309 2.083 0.045 0.834 1.000 1.000 CA 1.588 6 residues pruned to eliminate duplicates Z: 8 9.812 1.793 0.339 0.790 1.000 0.714 CB 1.198 7 residues pruned to eliminate duplicates Z: 6 4.511 1.669 0.781 0.227 0.800 0.600 O 1.167 Z: 8 6.007 1.607 0.738 0.537 0.714 0.429 N 1.097 6 residues pruned to eliminate duplicates Z: 13 17.170 1.726 0.799 0.758 1.000 0.750 CA 1.268 13 residues pruned to eliminate duplicates Z: 13 16.413 1.650 0.834 0.791 1.000 0.750 CA 1.213 12 residues pruned to eliminate duplicates Z: 12 13.153 1.647 0.588 0.865 1.000 0.545 CA 1.111 12 residues pruned to eliminate duplicates Z: 17 16.184 1.871 0.817 0.518 0.812 0.500 CB 1.440 17 residues pruned to eliminate duplicates Z: 11 19.083 1.769 0.813 0.817 1.000 0.800 N 1.429 13 residues pruned to eliminate duplicates Z: 11 16.577 1.720 0.789 0.784 1.000 0.500 N 1.327 11 residues pruned to eliminate duplicates Z: 19 15.271 1.825 0.737 0.512 0.889 0.611 CB 1.263 19 residues pruned to eliminate duplicates Z: 19 14.705 1.825 0.734 0.479 0.833 0.444 CB 1.343 19 residues pruned to eliminate duplicates Z: 19 14.119 1.803 0.524 0.429 0.944 0.556 CB 1.379 19 residues pruned to eliminate duplicates Z: 11 7.387 1.704 0.618 0.586 0.700 0.300 N 1.114 8 residues pruned to eliminate duplicates Z: 6 3.832 1.438 0.429 0.455 0.800 0.600 CB 1.091 5 residues pruned to eliminate duplicates Z: 13 13.034 1.732 0.529 0.692 1.000 0.500 CA 1.191 13 residues pruned to eliminate duplicates Z: 6 5.257 1.479 0.845 0.362 1.000 0.600 N 1.000 6 residues pruned to eliminate duplicates Z: 6 5.165 1.825 0.284 0.257 1.000 0.800 CA 1.303 6 residues pruned to eliminate duplicates Z: 15 8.498 1.882 0.243 0.362 0.857 0.571 N 1.315 13 residues pruned to eliminate duplicates Z: 7 6.398 1.846 0.744 0.460 0.667 0.167 CB 1.268 7 residues pruned to eliminate duplicates Z: 26 20.665 1.987 0.617 0.684 0.840 0.560 CB 1.293 26 residues pruned to eliminate duplicates Z: 15 11.976 1.961 0.312 0.542 0.929 0.500 CB 1.286 15 residues pruned to eliminate duplicates Z: 23 18.849 2.055 0.455 0.664 0.955 0.682 CB 1.210 24 residues pruned to eliminate duplicates Z: 21 21.150 1.955 0.581 0.830 0.900 0.650 CB 1.278 21 residues pruned to eliminate duplicates Z: 24 18.415 1.998 0.568 0.630 0.870 0.609 CB 1.248 24 residues pruned to eliminate duplicates Z: 22 22.904 2.066 0.651 0.724 0.952 0.762 CB 1.256 22 residues pruned to eliminate duplicates Z: 13 12.094 1.839 0.596 0.593 0.833 0.583 N 1.306 13 residues pruned to eliminate duplicates Z: 26 18.234 1.972 0.643 0.652 0.800 0.600 CB 1.222 26 residues pruned to eliminate duplicates Z: 24 17.528 1.957 0.621 0.607 0.826 0.565 CB 1.259 24 residues pruned to eliminate duplicates Z: 24 22.367 2.015 0.559 0.657 0.957 0.609 CB 1.342 24 residues pruned to eliminate duplicates Z: 23 18.140 2.034 0.429 0.653 0.955 0.636 CB 1.209 23 residues pruned to eliminate duplicates Z: 23 18.772 2.069 0.382 0.633 0.955 0.682 CB 1.294 23 residues pruned to eliminate duplicates Z: 16 21.447 2.113 0.513 0.864 1.000 0.733 CB 1.270 16 residues pruned to eliminate duplicates Z: 26 23.317 1.988 0.668 0.701 0.880 0.560 CB 1.331 26 residues pruned to eliminate duplicates Z: 26 21.457 1.999 0.657 0.692 0.880 0.600 CB 1.235 26 residues pruned to eliminate duplicates Z: 27 22.722 1.949 0.736 0.702 0.885 0.577 CB 1.239 27 residues pruned to eliminate duplicates Z: 11 7.448 1.694 0.709 0.441 0.800 0.300 CB 1.080 11 residues pruned to eliminate duplicates Z: 10 10.063 1.741 1.113 0.618 0.778 0.333 CB 1.048 10 residues pruned to eliminate duplicates Z: 27 18.661 1.941 0.522 0.675 0.885 0.577 CB 1.192 27 residues pruned to eliminate duplicates 273 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 10 D: 7 E: 8 F: 8 G: 8 H: 21 I: 9 J: 10 K: 24 L: 23 M: 11 N: 27 O: 17 P: 27 Q: 22 R: 26 CC for partial structure against native data = 21.67 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.456, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.524, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3276 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 615 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 19.500 2.067 0.592 0.888 1.000 0.833 CB 1.743 B: 24 8.273 1.941 0.376 0.402 0.565 0.435 CB 1.267 C: 12 11.065 1.914 0.165 0.867 1.000 0.818 CB 1.095 D: 10 5.543 1.808 0.550 0.365 0.667 0.444 CB 1.143 E: 8 9.740 1.965 0.258 0.559 1.000 0.571 CB 1.406 9 residues pruned to eliminate duplicates F: 12 21.833 2.111 0.865 0.833 1.000 0.455 CB 1.254 18 residues pruned to eliminate duplicates G: 11 14.785 2.084 0.376 0.804 0.900 0.400 CB 1.388 12 residues pruned to eliminate duplicates H: 12 8.778 1.861 0.133 0.487 0.909 0.727 CB 1.399 I: 14 19.030 1.911 0.622 0.874 0.846 0.846 CA 1.465 J: 18 25.692 2.012 0.683 0.885 0.941 0.765 CB 1.413 K: 16 28.929 2.153 0.460 0.927 1.000 0.867 CB 1.665 L: 16 20.066 2.051 0.353 0.908 0.933 0.867 CA 1.421 16 residues pruned to eliminate duplicates M: 7 8.248 1.882 0.262 0.839 1.000 0.500 CB 1.059 7 residues pruned to eliminate duplicates N: 9 8.084 1.879 0.343 0.490 0.875 0.625 CB 1.308 9 residues pruned to eliminate duplicates O: 6 4.457 1.729 0.655 0.398 0.800 0.400 N 0.970 P: 19 19.785 2.011 0.711 0.629 0.889 0.444 CB 1.351 11 residues pruned to eliminate duplicates Q: 9 8.049 1.990 0.224 0.660 0.750 0.500 CA 1.343 R: 15 27.518 2.157 0.367 0.911 1.000 0.857 CA 1.767 15 residues pruned to eliminate duplicates S: 14 19.709 1.898 0.658 0.878 0.846 0.692 CA 1.489 14 residues pruned to eliminate duplicates T: 9 6.055 1.589 -0.118 0.896 1.000 1.000 CA 1.094 9 residues pruned to eliminate duplicates U: 17 26.902 2.036 0.495 0.876 1.000 0.625 CA 1.606 17 residues pruned to eliminate duplicates V: 15 28.542 2.219 0.374 0.917 1.000 0.786 CB 1.765 15 residues pruned to eliminate duplicates W: 9 10.353 1.813 0.432 0.599 0.875 0.750 CB 1.466 9 residues pruned to eliminate duplicates X: 17 17.876 1.692 0.759 0.773 0.812 0.688 N 1.452 13 residues pruned to eliminate duplicates Y: 18 28.673 2.037 0.888 0.902 0.882 0.588 CB 1.462 17 residues pruned to eliminate duplicates Z: 19 26.798 1.953 0.616 0.882 0.944 0.778 N 1.534 18 residues pruned to eliminate duplicates Z: 7 7.086 1.980 0.228 0.766 0.833 0.667 CB 1.128 Z: 12 15.654 2.013 0.544 0.821 0.909 0.636 CA 1.265 12 residues pruned to eliminate duplicates Z: 6 4.459 2.032 0.278 0.775 1.000 0.800 CB 0.602 6 residues pruned to eliminate duplicates Z: 19 29.821 2.014 0.656 0.905 1.000 0.667 CB 1.500 19 residues pruned to eliminate duplicates Z: 17 21.067 1.892 0.870 0.821 0.875 0.500 CB 1.287 Z: 16 11.915 1.754 0.482 0.725 0.733 0.533 N 1.317 16 residues pruned to eliminate duplicates Z: 11 10.545 2.043 0.067 0.881 0.900 0.900 CB 1.231 11 residues pruned to eliminate duplicates Z: 11 16.313 2.055 0.528 0.834 1.000 0.900 CB 1.232 12 residues pruned to eliminate duplicates Z: 9 11.109 1.976 0.226 0.820 1.000 0.625 CA 1.229 9 residues pruned to eliminate duplicates Z: 10 15.610 1.937 0.876 0.875 0.889 0.667 CB 1.172 Z: 9 9.829 1.897 0.196 0.799 0.875 0.750 CB 1.347 Z: 11 7.452 1.885 0.178 0.539 0.700 0.500 CB 1.459 11 residues pruned to eliminate duplicates Z: 6 8.144 1.765 0.696 0.666 0.800 0.600 O 1.305 7 residues pruned to eliminate duplicates Z: 10 16.852 1.934 0.779 0.891 1.000 0.778 CB 1.174 10 residues pruned to eliminate duplicates Z: 7 8.389 2.075 0.250 0.787 0.833 0.667 CB 1.231 7 residues pruned to eliminate duplicates Z: 11 11.306 1.790 0.737 0.609 0.900 0.700 CB 1.153 9 residues pruned to eliminate duplicates Z: 10 20.193 2.003 0.994 0.899 1.000 0.778 CB 1.205 9 residues pruned to eliminate duplicates Z: 21 17.273 1.840 0.362 0.837 0.900 0.700 CB 1.281 Z: 7 9.888 1.658 0.698 0.766 1.000 1.000 CA 1.132 6 residues pruned to eliminate duplicates Z: 7 8.009 1.743 0.645 0.836 1.000 0.500 CB 0.853 7 residues pruned to eliminate duplicates Z: 7 3.107 1.149 -0.014 0.814 1.000 0.833 N 0.852 Z: 9 17.271 1.885 1.023 0.772 1.000 1.000 CA 1.259 Z: 15 12.618 1.758 0.249 0.875 0.929 0.929 CA 1.203 15 residues pruned to eliminate duplicates Z: 6 6.745 1.759 0.135 0.674 1.000 1.000 CA 1.287 Z: 6 5.125 1.824 -0.134 0.864 1.000 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 8 4.836 1.845 0.039 0.719 1.000 0.714 CB 0.782 8 residues pruned to eliminate duplicates Z: 21 22.846 1.867 0.817 0.868 0.950 0.750 CB 1.158 20 residues pruned to eliminate duplicates Z: 15 31.013 2.115 0.989 0.917 0.929 0.643 CB 1.498 15 residues pruned to eliminate duplicates Z: 6 3.595 1.788 0.202 0.450 0.800 0.400 CB 0.985 Z: 12 16.157 1.992 0.668 0.804 0.909 0.636 CA 1.236 12 residues pruned to eliminate duplicates Z: 8 9.189 1.733 0.355 0.784 0.857 0.857 CA 1.343 8 residues pruned to eliminate duplicates Z: 14 12.841 1.939 0.289 0.813 0.923 0.769 CB 1.175 14 residues pruned to eliminate duplicates Z: 15 14.755 1.849 0.233 0.868 0.929 0.857 CB 1.362 15 residues pruned to eliminate duplicates Z: 6 9.823 2.105 0.440 0.789 1.000 0.800 CB 1.125 7 residues pruned to eliminate duplicates Z: 9 3.518 1.417 0.334 0.543 0.625 0.250 CB 1.010 Z: 15 23.356 1.905 0.763 0.859 1.000 0.714 CB 1.368 13 residues pruned to eliminate duplicates Z: 19 19.281 1.911 0.611 0.867 0.889 0.667 CB 1.215 19 residues pruned to eliminate duplicates Z: 14 17.587 1.863 0.705 0.765 0.846 0.615 CB 1.435 14 residues pruned to eliminate duplicates Z: 18 22.459 1.940 0.436 0.938 1.000 0.765 CB 1.360 20 residues pruned to eliminate duplicates Z: 21 24.712 1.885 0.629 0.905 0.950 0.800 CB 1.349 21 residues pruned to eliminate duplicates Z: 14 21.920 1.904 0.813 0.841 0.923 0.538 CB 1.422 14 residues pruned to eliminate duplicates Z: 10 10.612 1.921 0.677 0.780 0.889 0.556 CB 0.965 10 residues pruned to eliminate duplicates Z: 17 35.704 2.071 1.026 0.909 1.000 0.562 N 1.510 18 residues pruned to eliminate duplicates Z: 7 4.749 1.596 0.342 0.700 0.833 0.833 CB 0.905 Z: 10 20.413 1.865 1.106 0.786 0.889 0.778 CA 1.515 10 residues pruned to eliminate duplicates Z: 19 28.116 2.033 0.607 0.882 1.000 0.889 CB 1.468 20 residues pruned to eliminate duplicates Z: 9 6.377 1.724 0.303 0.791 0.875 0.500 CB 0.888 9 residues pruned to eliminate duplicates Z: 19 18.071 1.881 0.765 0.809 0.889 0.667 CB 1.102 19 residues pruned to eliminate duplicates Z: 17 25.962 1.985 0.534 0.887 1.000 0.875 CB 1.537 17 residues pruned to eliminate duplicates Z: 7 6.270 1.729 0.552 0.526 0.833 0.667 CB 1.116 7 residues pruned to eliminate duplicates Z: 7 2.834 1.603 0.091 0.213 0.833 0.667 CB 1.113 Z: 15 18.153 1.805 0.460 0.874 1.000 0.786 CA 1.340 15 residues pruned to eliminate duplicates Z: 6 5.411 1.822 -0.041 0.653 0.800 0.600 CB 1.500 5 residues pruned to eliminate duplicates Z: 8 3.271 1.568 0.714 0.659 1.000 0.571 CB 0.397 Z: 13 6.264 1.866 0.431 0.353 0.667 0.333 CB 1.191 13 residues pruned to eliminate duplicates Z: 19 26.205 1.918 0.730 0.860 0.944 0.500 CB 1.449 19 residues pruned to eliminate duplicates Z: 16 27.063 2.070 0.722 0.885 1.000 0.400 CB 1.415 16 residues pruned to eliminate duplicates Z: 12 16.387 1.826 0.793 0.871 1.000 0.818 CB 1.101 11 residues pruned to eliminate duplicates Z: 7 6.255 1.391 0.554 0.608 1.000 0.833 CB 1.066 7 residues pruned to eliminate duplicates Z: 10 14.302 2.109 0.350 0.802 0.889 0.556 CB 1.447 10 residues pruned to eliminate duplicates Z: 18 6.352 1.759 0.555 0.276 0.647 0.118 CB 1.122 18 residues pruned to eliminate duplicates Z: 12 15.791 1.910 0.582 0.836 0.909 0.636 CB 1.297 11 residues pruned to eliminate duplicates Z: 6 2.165 1.618 0.120 0.182 0.600 0.200 O 1.306 Z: 7 8.106 1.936 0.259 0.825 0.833 0.500 CA 1.229 Z: 17 21.598 2.036 0.292 0.915 1.000 0.812 CA 1.450 17 residues pruned to eliminate duplicates Z: 9 10.760 1.746 1.041 0.785 0.750 0.500 CA 1.108 18 residues pruned to eliminate duplicates Z: 6 6.693 1.800 0.507 0.434 0.800 0.400 N 1.477 Z: 10 12.441 2.124 0.369 0.821 1.000 0.556 CB 1.080 10 residues pruned to eliminate duplicates Z: 6 2.175 1.304 0.241 0.294 1.000 0.800 CA 0.757 Z: 14 6.894 1.809 0.444 0.484 0.538 0.462 CB 1.381 14 residues pruned to eliminate duplicates Z: 18 14.004 1.937 0.297 0.916 0.941 0.647 CB 1.014 18 residues pruned to eliminate duplicates Z: 8 3.048 1.533 0.058 0.345 0.714 0.429 CB 1.176 8 residues pruned to eliminate duplicates Z: 12 14.797 1.694 0.741 0.757 0.909 0.818 CA 1.323 12 residues pruned to eliminate duplicates Z: 6 7.654 1.976 0.287 0.736 0.800 0.800 CB 1.362 6 residues pruned to eliminate duplicates 7 1.488 1.536 0.179 0.328 0.500 0.333 CB 0.810 ? Z: 6 7.629 1.961 0.756 0.556 0.600 0.400 O 1.564 6 residues pruned to eliminate duplicates Z: 11 12.133 1.688 0.603 0.728 0.800 0.300 CA 1.443 9 residues pruned to eliminate duplicates Z: 10 12.806 1.473 0.918 0.881 1.000 0.889 CB 1.094 14 residues pruned to eliminate duplicates Z: 10 20.053 1.842 0.995 0.789 0.889 0.556 CB 1.587 12 residues pruned to eliminate duplicates Z: 14 6.938 1.508 0.503 0.380 0.846 0.308 CB 1.140 Z: 13 17.813 2.008 0.767 0.826 0.917 0.667 CB 1.193 13 residues pruned to eliminate duplicates Z: 18 22.004 1.940 0.563 0.881 1.000 0.647 CB 1.275 18 residues pruned to eliminate duplicates Z: 14 22.026 1.977 0.757 0.890 0.846 0.769 CA 1.495 14 residues pruned to eliminate duplicates Z: 6 8.262 1.826 0.471 0.633 0.800 0.600 N 1.517 6 residues pruned to eliminate duplicates Z: 7 5.329 1.699 0.398 0.292 0.833 0.667 CA 1.388 Z: 10 16.177 1.922 0.556 0.841 1.000 0.778 CB 1.344 10 residues pruned to eliminate duplicates Z: 11 13.439 1.828 0.611 0.552 0.900 0.600 N 1.525 12 residues pruned to eliminate duplicates Z: 12 11.035 2.063 0.320 0.560 0.727 0.364 CA 1.585 12 residues pruned to eliminate duplicates Z: 18 16.760 1.962 0.306 0.886 0.941 0.706 CB 1.216 18 residues pruned to eliminate duplicates Z: 12 19.478 1.865 0.948 0.808 1.000 0.727 N 1.236 12 residues pruned to eliminate duplicates Z: 8 3.469 1.538 0.429 0.288 0.857 0.429 CB 0.883 7 residues pruned to eliminate duplicates Z: 6 4.490 1.675 0.272 0.755 0.800 0.800 CB 0.939 6 residues pruned to eliminate duplicates Z: 6 2.806 1.474 -0.060 0.509 0.800 0.600 CB 1.122 Z: 12 27.013 2.008 0.991 0.877 1.000 0.636 CB 1.480 12 residues pruned to eliminate duplicates Z: 19 25.715 1.990 0.749 0.887 0.889 0.778 CB 1.413 19 residues pruned to eliminate duplicates Z: 7 5.311 1.352 0.685 0.568 0.833 0.500 C 1.069 6 1.662 1.749 -0.191 0.301 0.600 0.400 CB 1.092 ? Z: 14 6.563 1.812 0.184 0.410 0.769 0.385 CB 1.213 5 residues pruned to eliminate duplicates Z: 6 2.182 1.565 -0.079 0.299 0.800 0.600 CB 1.059 Z: 17 19.039 2.034 0.335 0.897 1.000 0.812 CB 1.254 17 residues pruned to eliminate duplicates Z: 19 17.011 1.935 0.711 0.835 0.944 0.667 CB 0.961 19 residues pruned to eliminate duplicates Z: 9 4.479 1.690 0.249 0.532 0.750 0.625 CB 0.970 Z: 10 8.904 1.830 0.763 0.770 0.667 0.444 CB 1.087 9 residues pruned to eliminate duplicates Z: 7 7.393 1.739 0.921 0.341 0.833 0.167 CB 1.290 7 residues pruned to eliminate duplicates Z: 8 7.268 1.869 0.001 0.552 1.000 0.714 CA 1.395 8 residues pruned to eliminate duplicates Z: 14 15.313 1.738 0.645 0.748 1.000 0.538 CB 1.190 14 residues pruned to eliminate duplicates Z: 6 5.159 1.615 0.247 0.829 1.000 0.800 CB 0.862 Z: 11 13.915 2.103 0.148 0.840 1.000 0.800 CB 1.361 11 residues pruned to eliminate duplicates Z: 8 8.805 1.861 0.330 0.704 0.857 0.571 CB 1.304 8 residues pruned to eliminate duplicates Z: 9 9.455 1.801 0.621 0.824 1.000 0.375 CA 0.865 9 residues pruned to eliminate duplicates Z: 6 2.371 1.465 0.131 0.522 0.600 0.400 CA 1.043 Z: 10 9.930 2.017 -0.077 0.873 1.000 1.000 CB 1.295 10 residues pruned to eliminate duplicates Z: 15 22.986 1.896 0.775 0.889 1.000 0.571 CB 1.314 23 residues pruned to eliminate duplicates Z: 13 19.318 1.814 0.485 0.898 1.000 0.833 CA 1.481 13 residues pruned to eliminate duplicates Z: 7 3.954 1.478 0.794 0.316 0.667 0.667 C 1.118 Z: 10 2.664 1.353 0.349 0.209 0.667 0.333 C 1.030 Z: 21 7.958 1.717 0.425 0.305 0.900 0.250 CB 1.004 13 residues pruned to eliminate duplicates Z: 11 18.049 2.005 0.582 0.761 1.000 0.500 CA 1.427 11 residues pruned to eliminate duplicates Z: 10 7.571 1.621 0.391 0.764 0.889 0.556 CB 0.996 10 residues pruned to eliminate duplicates Z: 8 8.586 1.929 0.077 0.765 1.000 0.857 CB 1.234 7 residues pruned to eliminate duplicates Z: 17 21.155 1.874 0.797 0.801 0.938 0.500 CB 1.288 17 residues pruned to eliminate duplicates Z: 8 6.225 1.808 0.368 0.404 1.000 0.571 CB 1.052 8 residues pruned to eliminate duplicates Z: 6 5.325 1.866 0.549 0.294 0.800 0.600 CA 1.297 6 residues pruned to eliminate duplicates Z: 20 24.856 1.937 0.679 0.917 0.947 0.737 CB 1.306 20 residues pruned to eliminate duplicates Z: 10 14.525 2.092 0.572 0.828 1.000 0.778 CB 1.109 10 residues pruned to eliminate duplicates Z: 16 22.312 2.114 0.552 0.835 1.000 0.733 CB 1.315 17 residues pruned to eliminate duplicates Z: 6 2.056 1.537 0.247 0.450 0.600 0.600 CA 0.841 6 residues pruned to eliminate duplicates Z: 8 9.380 1.750 0.629 0.762 1.000 0.714 CB 0.985 8 residues pruned to eliminate duplicates Z: 9 9.976 1.755 0.294 0.864 1.000 0.875 CB 1.139 8 residues pruned to eliminate duplicates Z: 10 5.352 1.555 0.262 0.475 0.889 0.333 CB 1.049 7 residues pruned to eliminate duplicates Z: 15 7.858 1.600 0.501 0.338 0.929 0.643 CB 1.124 15 residues pruned to eliminate duplicates Z: 14 14.630 1.883 0.428 0.722 0.923 0.538 CA 1.338 14 residues pruned to eliminate duplicates 7 1.950 1.675 0.210 0.187 0.500 0.167 CB 1.143 ? Z: 10 9.425 2.106 0.265 0.833 1.000 0.667 CB 0.885 10 residues pruned to eliminate duplicates Z: 9 4.220 1.892 -0.244 0.640 0.875 0.750 CB 1.046 Z: 8 4.156 1.651 -0.127 0.824 1.000 0.857 CB 0.823 8 residues pruned to eliminate duplicates 7 1.854 1.774 0.370 0.283 0.500 0.500 CB 0.796 ? Z: 10 2.103 1.810 0.021 0.465 0.778 0.333 CB 0.505 Z: 10 18.009 1.799 0.847 0.738 1.000 0.556 CA 1.459 11 residues pruned to eliminate duplicates Z: 7 5.256 1.633 0.315 0.585 0.833 0.500 N 1.105 7 residues pruned to eliminate duplicates Z: 9 3.537 1.332 0.289 0.438 0.875 0.375 CB 0.887 9 residues pruned to eliminate duplicates Z: 7 9.198 1.884 0.306 0.833 1.000 0.667 CB 1.146 7 residues pruned to eliminate duplicates Z: 7 4.827 1.333 0.709 0.558 0.833 0.500 N 0.982 Z: 18 22.094 1.806 0.913 0.742 0.941 0.588 CB 1.327 18 residues pruned to eliminate duplicates Z: 10 10.349 1.660 0.567 0.836 1.000 0.667 CA 0.993 10 residues pruned to eliminate duplicates Z: 9 16.047 1.891 0.626 0.870 1.000 0.375 CB 1.347 9 residues pruned to eliminate duplicates Z: 9 11.277 1.747 0.700 0.768 0.875 0.750 CB 1.211 9 residues pruned to eliminate duplicates Z: 6 4.732 1.610 0.354 0.450 0.800 0.400 CB 1.278 6 residues pruned to eliminate duplicates Z: 6 2.503 1.582 0.078 0.281 0.800 0.400 N 1.050 6 residues pruned to eliminate duplicates Z: 6 5.663 1.390 0.283 0.826 1.000 1.000 O 1.071 Z: 9 3.906 1.481 0.228 0.401 1.000 0.375 CB 0.843 Z: 8 5.005 1.586 0.782 0.317 0.714 0.429 N 1.147 Z: 6 3.498 1.330 0.419 0.660 0.800 0.800 CA 0.893 Z: 10 11.562 1.959 0.436 0.843 0.889 0.667 CB 1.148 10 residues pruned to eliminate duplicates Z: 11 5.986 1.659 0.223 0.562 0.800 0.500 CB 1.098 Z: 6 3.870 1.249 0.618 0.558 1.000 0.400 C 0.810 Z: 14 14.475 1.980 0.317 0.877 1.000 0.923 CB 1.119 14 residues pruned to eliminate duplicates Z: 14 10.595 1.578 0.618 0.713 0.846 0.615 CA 1.122 14 residues pruned to eliminate duplicates Z: 12 7.669 1.541 0.617 0.400 0.909 0.545 N 1.135 11 residues pruned to eliminate duplicates Z: 6 2.359 1.165 0.594 0.441 0.800 0.800 N 0.755 Z: 6 6.979 1.803 0.732 0.427 0.800 0.600 CB 1.347 Z: 11 2.778 1.607 0.563 0.265 0.500 0.400 CB 0.914 12 residues pruned to eliminate duplicates Z: 10 2.380 1.503 0.374 0.313 0.444 0.444 CB 1.063 Z: 11 4.836 1.630 0.380 0.298 0.700 0.600 CB 1.217 6 1.439 1.345 -0.123 0.299 0.800 0.600 CB 0.853 ? Z: 8 5.514 1.561 0.789 0.461 0.857 0.286 CB 0.906 Z: 10 3.903 1.392 0.612 0.291 0.778 0.556 C 0.942 Z: 7 4.433 1.272 0.681 0.447 0.833 0.667 C 1.073 Z: 6 6.218 1.834 0.330 0.807 1.000 0.800 CB 0.872 7 residues pruned to eliminate duplicates Z: 10 7.428 1.657 0.109 0.473 1.000 0.556 CB 1.384 10 residues pruned to eliminate duplicates Z: 8 4.881 1.579 0.282 0.491 0.857 0.571 CB 1.072 9 residues pruned to eliminate duplicates Z: 6 7.588 1.895 0.577 0.415 0.800 0.400 N 1.551 6 residues pruned to eliminate duplicates Z: 8 3.204 1.476 0.524 0.219 0.714 0.429 CB 1.049 Z: 6 2.825 1.403 0.517 0.407 0.600 0.400 CB 1.091 Z: 10 4.508 1.360 0.735 0.407 0.667 0.556 N 1.054 Z: 7 4.947 1.665 0.450 0.472 0.833 0.500 CB 1.033 Z: 6 2.972 1.159 0.740 0.731 0.800 0.600 O 0.670 Z: 9 6.655 1.731 0.269 0.282 1.000 0.375 CB 1.370 9 residues pruned to eliminate duplicates Z: 7 2.746 1.728 -0.095 0.391 0.833 0.833 CB 0.966 Z: 17 11.932 1.734 0.556 0.796 0.812 0.500 CA 1.050 17 residues pruned to eliminate duplicates Z: 9 4.037 1.517 0.548 0.463 0.875 0.500 CB 0.722 Z: 7 3.222 1.510 0.666 0.280 0.667 0.500 CB 1.005 Z: 6 5.276 1.738 0.048 0.608 0.800 0.800 CA 1.462 6 residues pruned to eliminate duplicates Z: 6 2.097 1.385 1.113 0.299 0.800 0.400 CB 0.501 Z: 9 3.991 1.565 0.369 0.567 0.875 0.375 N 0.706 9 residues pruned to eliminate duplicates 6 1.358 1.256 0.226 0.377 0.600 0.200 C 0.751 ? 8 1.988 1.229 0.150 0.252 1.000 0.429 N 0.707 ? Z: 9 2.646 1.330 0.254 0.195 0.875 0.375 CA 0.923 Z: 7 2.417 1.608 0.257 0.235 0.667 0.500 CB 0.995 Z: 12 8.701 1.734 0.232 0.765 1.000 0.636 CB 0.971 12 residues pruned to eliminate duplicates Z: 9 4.820 1.481 0.565 0.403 0.875 0.500 CB 0.930 Z: 6 2.745 1.437 0.360 0.317 0.800 0.600 CB 0.961 6 residues pruned to eliminate duplicates Z: 6 2.765 1.209 0.747 0.511 1.000 0.600 CB 0.579 Z: 7 2.277 1.567 -0.044 0.170 0.833 0.667 CB 1.111 Z: 6 3.170 1.357 0.085 0.723 1.000 0.800 CB 0.787 Using tripeptides from previous cycle as seeds Z: 7 7.424 2.005 0.248 0.690 1.000 0.833 CB 1.017 7 residues pruned to eliminate duplicates Z: 7 5.766 2.006 0.369 0.542 0.833 0.667 CB 0.987 7 residues pruned to eliminate duplicates Z: 8 8.506 2.000 0.375 0.711 0.857 0.714 CB 1.126 7 residues pruned to eliminate duplicates Z: 8 9.198 1.972 0.254 0.820 1.000 0.714 CB 1.065 8 residues pruned to eliminate duplicates Z: 9 9.452 1.753 0.583 0.813 1.000 0.625 CB 0.917 8 residues pruned to eliminate duplicates Z: 6 2.508 1.467 0.408 0.233 0.800 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 8 4.266 1.743 0.875 0.168 0.571 0.286 CB 1.292 Z: 6 2.902 1.201 0.663 0.413 0.800 0.400 N 0.890 6 residues pruned to eliminate duplicates Z: 8 4.864 1.675 1.058 0.347 0.571 0.286 CA 1.101 7 residues pruned to eliminate duplicates Z: 7 3.417 1.555 -0.009 0.432 1.000 0.667 CA 0.971 Z: 8 10.272 1.999 0.108 0.776 1.000 0.714 CB 1.373 21 residues pruned to eliminate duplicates Z: 7 5.884 1.432 0.429 0.788 1.000 0.500 N 0.911 6 residues pruned to eliminate duplicates Z: 6 3.170 1.567 0.234 0.723 0.800 0.400 N 0.749 6 residues pruned to eliminate duplicates Z: 10 4.665 1.584 0.202 0.558 0.889 0.556 CB 0.869 7 residues pruned to eliminate duplicates Z: 7 5.632 1.564 0.310 0.769 1.000 0.500 N 0.884 7 residues pruned to eliminate duplicates Z: 14 20.885 2.004 0.572 0.700 1.000 0.538 CB 1.533 14 residues pruned to eliminate duplicates Z: 13 19.552 1.981 0.550 0.734 1.000 0.417 CB 1.490 13 residues pruned to eliminate duplicates Z: 15 29.728 2.085 0.755 0.909 0.929 0.714 CB 1.659 15 residues pruned to eliminate duplicates Z: 21 29.376 1.999 0.667 0.865 1.000 0.700 CB 1.444 21 residues pruned to eliminate duplicates Z: 14 24.501 2.050 0.751 0.884 0.923 0.385 CB 1.483 14 residues pruned to eliminate duplicates Z: 19 30.256 2.034 0.577 0.918 1.000 0.611 CB 1.568 19 residues pruned to eliminate duplicates Z: 22 28.286 1.978 0.676 0.827 1.000 0.571 CB 1.402 21 residues pruned to eliminate duplicates Z: 19 31.514 2.027 0.724 0.911 1.000 0.667 CB 1.506 19 residues pruned to eliminate duplicates Z: 13 29.323 2.058 0.942 0.909 1.000 0.667 CB 1.503 13 residues pruned to eliminate duplicates Z: 19 29.074 1.998 0.881 0.861 1.000 0.611 CB 1.340 19 residues pruned to eliminate duplicates Z: 17 31.952 2.127 0.749 0.892 1.000 0.500 CB 1.542 17 residues pruned to eliminate duplicates Z: 16 32.519 2.126 0.866 0.934 0.933 0.600 CB 1.581 16 residues pruned to eliminate duplicates Z: 20 34.243 2.035 0.872 0.899 1.000 0.737 CB 1.475 21 residues pruned to eliminate duplicates Z: 11 16.668 1.824 0.508 0.863 1.000 0.900 CB 1.405 11 residues pruned to eliminate duplicates Z: 22 25.024 1.964 0.681 0.851 0.905 0.429 CB 1.353 22 residues pruned to eliminate duplicates Z: 20 31.169 1.991 0.933 0.920 0.947 0.474 CB 1.380 20 residues pruned to eliminate duplicates Z: 19 27.159 1.959 0.980 0.846 0.889 0.389 CB 1.379 19 residues pruned to eliminate duplicates Z: 8 7.699 1.804 0.496 0.785 0.714 0.429 CB 1.175 8 residues pruned to eliminate duplicates Z: 19 24.181 1.983 0.886 0.871 0.889 0.500 CB 1.250 19 residues pruned to eliminate duplicates Z: 10 15.830 1.929 0.736 0.729 0.889 0.667 CB 1.442 21 residues pruned to eliminate duplicates Z: 11 16.742 1.889 0.882 0.828 0.900 0.800 CB 1.246 11 residues pruned to eliminate duplicates Z: 7 17.437 1.941 1.223 0.772 1.000 0.333 CB 1.297 7 residues pruned to eliminate duplicates Z: 10 21.791 2.083 1.215 0.816 1.000 0.444 CB 1.196 10 residues pruned to eliminate duplicates Z: 11 17.551 1.860 0.899 0.841 1.000 0.700 CB 1.172 11 residues pruned to eliminate duplicates Z: 9 22.202 2.083 1.227 0.699 0.875 0.125 CA 1.612 9 residues pruned to eliminate duplicates Z: 11 16.787 1.912 1.178 0.752 0.800 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 12 9.331 1.864 -0.027 0.883 1.000 0.909 CB 1.122 11 residues pruned to eliminate duplicates Z: 11 11.354 2.020 0.106 0.896 1.000 1.000 CB 1.151 11 residues pruned to eliminate duplicates Z: 10 15.525 2.181 0.331 0.891 1.000 0.889 CB 1.282 10 residues pruned to eliminate duplicates Z: 10 11.781 2.016 0.282 0.737 0.778 0.556 CB 1.579 10 residues pruned to eliminate duplicates Z: 11 16.646 2.123 0.532 0.737 0.900 0.800 CB 1.453 11 residues pruned to eliminate duplicates Z: 10 11.977 2.105 0.369 0.754 0.778 0.556 CB 1.421 10 residues pruned to eliminate duplicates Z: 11 13.290 2.006 0.346 0.696 0.900 0.900 CA 1.446 11 residues pruned to eliminate duplicates Z: 19 15.542 2.002 0.459 0.642 0.889 0.611 CB 1.236 19 residues pruned to eliminate duplicates Z: 24 21.253 1.880 0.461 0.659 0.957 0.565 CB 1.456 15 residues pruned to eliminate duplicates Z: 15 20.957 1.865 0.734 0.854 0.929 0.571 CA 1.377 14 residues pruned to eliminate duplicates Z: 16 16.131 1.730 0.596 0.798 0.867 0.733 CA 1.341 16 residues pruned to eliminate duplicates Z: 10 15.867 1.932 0.588 0.666 1.000 0.778 CA 1.479 10 residues pruned to eliminate duplicates Z: 17 18.206 1.933 0.415 0.750 1.000 0.625 CB 1.331 17 residues pruned to eliminate duplicates Z: 13 16.716 1.824 0.769 0.652 0.917 0.417 CA 1.415 11 residues pruned to eliminate duplicates Z: 15 22.269 1.923 0.713 0.863 1.000 0.500 CA 1.326 18 residues pruned to eliminate duplicates Z: 14 23.904 1.925 0.712 0.878 1.000 0.538 CA 1.460 14 residues pruned to eliminate duplicates Z: 15 22.949 1.891 0.694 0.877 1.000 0.643 CB 1.390 15 residues pruned to eliminate duplicates Z: 17 16.624 1.917 0.409 0.700 0.875 0.562 CB 1.465 17 residues pruned to eliminate duplicates Z: 7 5.454 1.773 0.320 0.538 0.667 0.667 CB 1.374 7 residues pruned to eliminate duplicates Z: 15 8.581 1.774 0.110 0.543 0.929 0.357 CB 1.202 15 residues pruned to eliminate duplicates Z: 15 12.710 1.787 0.920 0.507 0.786 0.571 CB 1.252 15 residues pruned to eliminate duplicates Z: 14 7.914 1.842 0.213 0.400 0.769 0.538 CB 1.420 14 residues pruned to eliminate duplicates Z: 9 3.945 1.801 0.005 0.536 0.625 0.375 CB 1.190 9 residues pruned to eliminate duplicates Z: 11 3.034 1.676 -0.120 0.218 0.800 0.200 CB 1.131 11 residues pruned to eliminate duplicates Z: 15 6.705 1.728 0.317 0.360 0.857 0.286 CB 1.068 15 residues pruned to eliminate duplicates Z: 9 5.258 1.681 0.088 0.402 1.000 0.125 CB 1.127 9 residues pruned to eliminate duplicates Z: 14 5.263 1.837 0.161 0.395 0.769 0.231 CB 0.994 14 residues pruned to eliminate duplicates Z: 18 8.012 1.825 0.146 0.310 0.882 0.353 CB 1.301 18 residues pruned to eliminate duplicates Z: 16 5.539 1.752 -0.034 0.314 0.867 0.400 CB 1.198 16 residues pruned to eliminate duplicates Z: 10 3.384 1.741 -0.024 0.141 0.889 0.556 CB 1.165 10 residues pruned to eliminate duplicates Z: 6 4.245 1.990 0.014 0.287 0.800 0.400 N 1.495 6 residues pruned to eliminate duplicates Z: 8 5.648 1.538 0.361 0.395 1.000 0.571 N 1.139 8 residues pruned to eliminate duplicates Z: 16 11.946 1.968 0.314 0.427 0.933 0.733 CA 1.378 16 residues pruned to eliminate duplicates Z: 14 13.590 1.995 0.442 0.585 0.846 0.615 N 1.427 14 residues pruned to eliminate duplicates Z: 11 9.829 2.146 0.427 0.347 0.800 0.600 CA 1.498 11 residues pruned to eliminate duplicates Z: 15 9.812 2.003 0.498 0.401 0.786 0.643 CA 1.235 14 residues pruned to eliminate duplicates Z: 12 7.674 1.787 0.627 0.672 0.818 0.364 CB 0.830 12 residues pruned to eliminate duplicates Z: 8 4.164 1.994 0.348 0.494 0.714 0.714 CB 0.824 8 residues pruned to eliminate duplicates Z: 18 21.836 2.097 0.643 0.675 0.882 0.706 CB 1.482 19 residues pruned to eliminate duplicates Z: 11 20.169 2.144 0.870 0.854 1.000 0.700 CA 1.175 11 residues pruned to eliminate duplicates Z: 18 12.152 1.996 0.399 0.469 0.824 0.471 CA 1.322 18 residues pruned to eliminate duplicates Z: 24 20.315 2.055 0.581 0.565 0.783 0.565 CB 1.564 24 residues pruned to eliminate duplicates Z: 15 18.455 2.037 0.789 0.648 0.929 0.500 CB 1.270 15 residues pruned to eliminate duplicates Z: 14 6.930 1.852 0.439 0.467 0.692 0.385 CB 1.078 14 residues pruned to eliminate duplicates Z: 13 9.472 1.996 0.415 0.510 0.583 0.417 CB 1.642 13 residues pruned to eliminate duplicates Z: 24 13.446 1.928 0.538 0.447 0.652 0.522 CB 1.531 24 residues pruned to eliminate duplicates Z: 6 4.673 1.665 0.237 0.325 1.000 0.800 C 1.230 Z: 14 11.643 1.936 0.534 0.541 0.769 0.462 CB 1.357 20 residues pruned to eliminate duplicates Z: 7 11.193 2.017 0.482 0.566 0.833 0.667 CB 1.720 7 residues pruned to eliminate duplicates Z: 11 7.084 1.736 0.344 0.565 0.700 0.400 N 1.288 11 residues pruned to eliminate duplicates Z: 12 18.022 1.847 0.667 0.732 1.000 0.727 CB 1.432 20 residues pruned to eliminate duplicates Z: 9 8.529 1.755 0.391 0.720 0.875 0.250 CB 1.158 9 residues pruned to eliminate duplicates Z: 9 11.563 1.843 0.960 0.568 0.750 0.500 CB 1.413 9 residues pruned to eliminate duplicates Z: 12 10.371 1.659 0.754 0.520 0.909 0.455 CA 1.159 12 residues pruned to eliminate duplicates Z: 11 16.742 1.728 0.756 0.656 1.000 0.400 CB 1.509 11 residues pruned to eliminate duplicates Z: 11 12.323 1.777 0.528 0.594 1.000 0.500 CB 1.313 11 residues pruned to eliminate duplicates Z: 12 15.732 1.802 0.561 0.673 1.000 0.636 N 1.437 12 residues pruned to eliminate duplicates Z: 11 13.727 1.730 0.729 0.577 1.000 0.300 CB 1.348 11 residues pruned to eliminate duplicates Z: 7 4.339 1.669 0.432 0.362 0.833 0.833 CB 1.031 Z: 6 6.770 1.474 0.613 0.517 1.000 0.800 O 1.252 6 residues pruned to eliminate duplicates Z: 9 7.573 1.877 0.502 0.285 1.000 0.250 CB 1.210 12 residues pruned to eliminate duplicates Z: 17 15.334 1.653 0.586 0.720 1.000 0.812 CB 1.199 17 residues pruned to eliminate duplicates Z: 13 6.611 1.770 0.524 0.454 0.750 0.500 CB 0.989 13 residues pruned to eliminate duplicates Z: 12 9.514 1.765 0.533 0.498 0.818 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 13 17.309 1.830 0.965 0.686 1.000 0.417 N 1.171 13 residues pruned to eliminate duplicates Z: 24 11.137 1.696 0.785 0.457 0.739 0.261 CB 1.085 24 residues pruned to eliminate duplicates Z: 10 9.496 1.759 0.750 0.524 0.889 0.667 N 1.130 10 residues pruned to eliminate duplicates Z: 12 11.482 1.834 0.750 0.422 0.909 0.545 CB 1.286 12 residues pruned to eliminate duplicates Z: 13 6.200 1.615 0.771 0.466 0.667 0.250 CB 0.972 13 residues pruned to eliminate duplicates Z: 13 4.497 1.653 0.564 0.470 0.583 0.167 CB 0.888 13 residues pruned to eliminate duplicates Z: 18 13.925 1.818 0.745 0.516 0.882 0.235 CB 1.188 18 residues pruned to eliminate duplicates Z: 25 19.388 1.806 0.970 0.608 0.875 0.500 CB 1.147 26 residues pruned to eliminate duplicates Z: 10 10.039 1.755 0.594 0.709 0.889 0.778 CB 1.113 10 residues pruned to eliminate duplicates Z: 9 9.932 1.756 0.732 0.665 0.875 0.500 CA 1.132 9 residues pruned to eliminate duplicates Z: 9 10.654 1.731 0.986 0.710 0.875 0.750 CB 1.035 9 residues pruned to eliminate duplicates Z: 7 7.579 1.861 0.552 0.667 0.833 0.667 CB 1.101 7 residues pruned to eliminate duplicates Z: 7 10.428 1.987 0.704 0.580 0.833 0.667 CA 1.397 7 residues pruned to eliminate duplicates Z: 10 3.641 1.573 0.508 0.518 0.667 0.444 CA 0.754 10 residues pruned to eliminate duplicates Z: 6 6.202 1.707 0.754 0.431 1.000 0.600 C 0.995 6 residues pruned to eliminate duplicates Z: 7 5.764 1.615 0.370 0.410 1.000 0.000 CB 1.169 Z: 8 4.749 1.174 0.688 0.563 0.857 0.143 N 0.993 3 residues pruned to eliminate duplicates Z: 13 9.413 1.783 0.430 0.500 0.833 0.417 N 1.278 16 residues pruned to eliminate duplicates Z: 10 10.292 1.894 0.494 0.607 0.889 0.222 CA 1.233 10 residues pruned to eliminate duplicates Z: 10 8.831 1.977 0.200 0.554 1.000 0.556 CA 1.177 10 residues pruned to eliminate duplicates Z: 11 8.216 1.989 0.152 0.514 0.900 0.400 CA 1.242 11 residues pruned to eliminate duplicates Z: 10 11.080 2.106 0.181 0.586 0.889 0.333 N 1.539 10 residues pruned to eliminate duplicates Z: 10 8.610 1.865 0.425 0.619 0.889 0.556 CA 1.086 10 residues pruned to eliminate duplicates Z: 13 9.332 1.891 0.440 0.418 0.750 0.250 CA 1.437 13 residues pruned to eliminate duplicates Z: 10 8.672 1.936 0.236 0.539 1.000 0.333 CA 1.163 10 residues pruned to eliminate duplicates Z: 10 6.963 1.881 0.164 0.611 0.778 0.444 N 1.227 10 residues pruned to eliminate duplicates Z: 12 10.547 1.860 0.485 0.643 0.727 0.455 N 1.385 10 residues pruned to eliminate duplicates Z: 13 14.811 1.833 0.510 0.782 1.000 0.833 CA 1.205 14 residues pruned to eliminate duplicates Z: 12 11.532 1.797 0.480 0.746 1.000 0.545 CA 1.049 12 residues pruned to eliminate duplicates Z: 10 12.732 1.936 0.258 0.606 1.000 0.889 CB 1.575 8 residues pruned to eliminate duplicates Z: 8 13.961 1.874 0.408 0.827 1.000 1.000 CB 1.506 8 residues pruned to eliminate duplicates Z: 9 8.995 1.908 0.296 0.555 0.750 0.625 CB 1.624 9 residues pruned to eliminate duplicates Z: 11 9.054 1.779 0.247 0.478 0.900 0.600 CB 1.466 11 residues pruned to eliminate duplicates Z: 9 11.893 2.002 0.159 0.579 1.000 0.625 N 1.680 9 residues pruned to eliminate duplicates Z: 6 6.378 1.909 0.480 0.655 0.800 0.600 CA 1.092 6 residues pruned to eliminate duplicates Z: 19 15.676 2.063 0.263 0.569 0.889 0.722 CB 1.493 23 residues pruned to eliminate duplicates Z: 13 15.062 2.013 0.178 0.844 0.917 0.750 N 1.487 13 residues pruned to eliminate duplicates Z: 10 20.396 2.137 0.565 0.812 1.000 1.000 CB 1.549 10 residues pruned to eliminate duplicates Z: 14 15.842 2.022 0.541 0.654 0.846 0.769 CB 1.445 14 residues pruned to eliminate duplicates Z: 21 12.358 1.872 0.363 0.523 0.800 0.550 CB 1.324 21 residues pruned to eliminate duplicates Z: 16 15.537 1.889 0.510 0.641 0.867 0.800 CA 1.422 16 residues pruned to eliminate duplicates Z: 11 14.053 1.961 0.781 0.611 0.700 0.600 N 1.636 11 residues pruned to eliminate duplicates Z: 12 16.152 2.092 0.634 0.633 1.000 0.545 CB 1.258 12 residues pruned to eliminate duplicates Z: 13 15.817 2.002 0.870 0.537 0.917 0.500 CB 1.284 13 residues pruned to eliminate duplicates Z: 19 26.126 1.908 0.931 0.834 0.889 0.667 CA 1.410 19 residues pruned to eliminate duplicates Z: 17 35.531 2.052 0.910 0.932 1.000 0.688 N 1.583 16 residues pruned to eliminate duplicates Z: 16 35.749 2.141 0.862 0.909 1.000 0.733 N 1.643 22 residues pruned to eliminate duplicates Z: 20 26.712 1.983 0.844 0.769 0.895 0.579 CA 1.476 20 residues pruned to eliminate duplicates Z: 18 31.861 2.034 0.851 0.916 0.941 0.647 CA 1.540 18 residues pruned to eliminate duplicates Z: 18 27.122 2.013 0.681 0.910 0.941 0.706 CB 1.465 18 residues pruned to eliminate duplicates Z: 9 10.040 1.778 0.583 0.783 0.750 0.500 CA 1.310 9 residues pruned to eliminate duplicates Z: 6 7.334 1.919 0.974 0.568 0.600 0.400 CA 1.351 6 residues pruned to eliminate duplicates Z: 10 14.080 1.765 0.819 0.724 0.889 0.444 CB 1.344 10 residues pruned to eliminate duplicates Z: 15 7.043 1.809 0.663 0.256 0.786 0.357 CB 1.052 8 residues pruned to eliminate duplicates Z: 13 15.763 1.783 0.788 0.585 1.000 0.667 N 1.315 18 residues pruned to eliminate duplicates Z: 12 18.107 1.824 0.785 0.720 1.000 0.545 CB 1.374 11 residues pruned to eliminate duplicates Z: 10 18.286 1.900 0.674 0.839 1.000 0.778 CA 1.430 11 residues pruned to eliminate duplicates Z: 11 11.530 1.690 0.527 0.767 0.900 0.400 CA 1.239 11 residues pruned to eliminate duplicates Z: 12 17.527 2.122 0.858 0.480 0.909 0.455 CB 1.505 11 residues pruned to eliminate duplicates Z: 11 14.951 1.683 0.621 0.789 1.000 0.700 CB 1.345 11 residues pruned to eliminate duplicates Z: 15 16.006 1.927 0.760 0.556 0.857 0.500 CB 1.394 14 residues pruned to eliminate duplicates Z: 11 13.516 1.739 0.528 0.807 1.000 0.800 CA 1.231 11 residues pruned to eliminate duplicates Z: 12 6.695 1.505 0.361 0.525 0.818 0.364 CA 1.176 9 residues pruned to eliminate duplicates Z: 11 12.053 1.753 0.458 0.808 0.900 0.600 CA 1.267 11 residues pruned to eliminate duplicates Z: 14 7.122 1.424 0.481 0.496 0.846 0.231 O 1.111 14 residues pruned to eliminate duplicates Z: 7 3.541 1.374 0.868 0.121 0.833 0.333 O 1.088 6 residues pruned to eliminate duplicates Z: 20 17.945 2.033 0.206 0.803 0.947 0.737 CB 1.361 16 residues pruned to eliminate duplicates Z: 9 8.361 1.734 0.350 0.638 0.875 0.375 CA 1.268 9 residues pruned to eliminate duplicates Z: 24 19.353 1.973 0.431 0.644 0.913 0.652 CB 1.368 27 residues pruned to eliminate duplicates Z: 19 21.176 1.924 0.594 0.893 0.889 0.722 CB 1.314 19 residues pruned to eliminate duplicates Z: 16 19.845 2.033 0.486 0.826 0.933 0.667 CB 1.370 16 residues pruned to eliminate duplicates Z: 19 18.862 1.945 0.453 0.749 1.000 0.778 CB 1.259 19 residues pruned to eliminate duplicates Z: 9 9.280 2.008 0.371 0.654 0.875 0.625 CA 1.180 9 residues pruned to eliminate duplicates Z: 23 17.217 1.842 0.475 0.691 0.909 0.682 CB 1.248 23 residues pruned to eliminate duplicates Z: 16 21.310 2.018 0.770 0.843 1.000 0.667 CB 1.147 16 residues pruned to eliminate duplicates Z: 16 21.618 2.041 0.446 0.906 0.933 0.867 CB 1.442 16 residues pruned to eliminate duplicates Z: 16 16.854 2.027 0.575 0.764 0.867 0.667 CB 1.244 16 residues pruned to eliminate duplicates Z: 16 22.076 2.022 0.707 0.870 0.933 0.667 CA 1.291 16 residues pruned to eliminate duplicates Z: 18 18.563 1.950 0.317 0.815 1.000 0.765 CA 1.333 18 residues pruned to eliminate duplicates Z: 16 18.791 2.054 0.483 0.859 1.000 0.733 CB 1.172 16 residues pruned to eliminate duplicates Z: 22 18.136 2.020 0.476 0.676 0.905 0.714 CB 1.248 22 residues pruned to eliminate duplicates Z: 20 22.133 1.943 0.567 0.864 0.895 0.579 CB 1.367 20 residues pruned to eliminate duplicates Z: 18 21.907 1.979 0.533 0.855 1.000 0.647 CB 1.292 18 residues pruned to eliminate duplicates Z: 18 21.780 1.958 0.643 0.868 0.941 0.706 CA 1.275 18 residues pruned to eliminate duplicates Z: 19 21.177 1.995 0.674 0.851 0.944 0.667 CB 1.171 20 residues pruned to eliminate duplicates Z: 18 25.428 1.961 0.821 0.878 1.000 0.765 CB 1.254 18 residues pruned to eliminate duplicates 282 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 6 E: 9 F: 9 G: 9 H: 7 I: 20 J: 10 K: 12 L: 24 M: 25 N: 11 O: 28 P: 17 Q: 27 R: 19 S: 26 CC for partial structure against native data = 22.80 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.451, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3215 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 603 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 8.659 1.917 0.367 0.412 0.714 0.500 CB 1.356 B: 24 15.080 2.020 0.463 0.530 0.826 0.435 CB 1.251 15 residues pruned to eliminate duplicates C: 13 23.254 1.973 0.980 0.847 1.000 0.750 CA 1.276 20 residues pruned to eliminate duplicates D: 9 8.012 1.806 0.394 0.869 1.000 0.750 CA 0.822 E: 17 29.240 2.033 1.119 0.878 0.875 0.312 CB 1.407 F: 7 11.869 2.083 0.306 0.859 1.000 1.000 CA 1.311 8 residues pruned to eliminate duplicates G: 8 14.593 2.191 0.554 0.811 0.857 0.857 CB 1.441 H: 8 11.585 2.028 0.279 0.817 0.857 0.714 CA 1.496 I: 15 24.293 2.019 0.592 0.875 1.000 0.429 CB 1.469 13 residues pruned to eliminate duplicates J: 11 12.976 1.697 0.763 0.756 0.900 0.800 CA 1.213 K: 19 23.269 2.016 0.497 0.908 0.944 0.889 CB 1.367 L: 15 21.607 1.964 0.467 0.867 1.000 0.857 CB 1.466 14 residues pruned to eliminate duplicates M: 9 15.251 2.100 0.539 0.880 0.875 0.750 CB 1.381 9 residues pruned to eliminate duplicates N: 8 8.625 1.814 0.394 0.769 0.714 0.714 CB 1.422 O: 22 25.068 1.894 0.695 0.867 0.952 0.667 CB 1.309 21 residues pruned to eliminate duplicates P: 12 18.869 2.077 0.612 0.836 0.909 0.909 CB 1.398 14 residues pruned to eliminate duplicates Q: 19 16.907 1.897 0.224 0.866 0.944 0.611 CB 1.331 17 residues pruned to eliminate duplicates R: 9 5.333 1.870 0.323 0.303 0.875 0.625 CB 1.085 S: 11 14.466 2.052 0.314 0.811 0.900 0.600 CB 1.439 11 residues pruned to eliminate duplicates T: 10 9.974 1.953 0.160 0.837 1.000 0.889 CB 1.098 10 residues pruned to eliminate duplicates U: 11 13.557 1.835 0.740 0.800 0.900 0.500 CB 1.147 V: 14 21.991 1.993 0.432 0.895 1.000 0.846 CB 1.532 14 residues pruned to eliminate duplicates W: 9 18.174 1.989 0.821 0.811 0.875 0.625 CB 1.547 10 residues pruned to eliminate duplicates X: 10 10.208 1.690 0.591 0.725 0.889 0.889 CB 1.162 10 residues pruned to eliminate duplicates Y: 18 20.692 1.953 0.536 0.923 0.941 0.765 CB 1.249 Z: 13 10.180 2.007 0.319 0.390 0.833 0.583 CB 1.498 11 residues pruned to eliminate duplicates Z: 7 10.156 1.831 0.287 0.863 1.000 0.667 N 1.290 Z: 12 18.517 1.965 0.902 0.849 0.909 0.545 CA 1.218 12 residues pruned to eliminate duplicates Z: 7 10.471 1.962 0.433 0.882 0.833 0.667 CA 1.321 7 residues pruned to eliminate duplicates Z: 11 8.644 1.865 0.187 0.508 0.800 0.500 CA 1.532 Z: 12 9.903 1.629 0.751 0.783 0.909 0.727 O 0.897 12 residues pruned to eliminate duplicates Z: 20 25.551 1.937 0.696 0.901 0.947 0.579 CB 1.345 20 residues pruned to eliminate duplicates Z: 10 5.366 1.541 0.559 0.259 0.778 0.444 O 1.262 Z: 13 14.177 1.885 0.391 0.856 1.000 0.500 CB 1.151 13 residues pruned to eliminate duplicates Z: 11 15.581 1.745 0.522 0.852 1.000 0.700 CB 1.372 11 residues pruned to eliminate duplicates Z: 19 17.562 1.940 0.382 0.906 0.944 0.889 CB 1.163 19 residues pruned to eliminate duplicates Z: 6 6.847 1.842 -0.028 0.855 1.000 1.000 CB 1.263 6 residues pruned to eliminate duplicates Z: 13 18.118 1.930 0.436 0.844 0.917 0.750 CA 1.532 8 residues pruned to eliminate duplicates Z: 9 9.469 1.784 0.377 0.852 0.875 0.750 CA 1.152 9 residues pruned to eliminate duplicates Z: 7 11.980 2.004 0.611 0.614 0.833 0.667 CA 1.632 Z: 11 15.667 1.825 0.510 0.815 1.000 0.700 CB 1.366 Z: 6 9.000 2.065 0.668 0.837 0.800 0.800 CB 1.093 6 residues pruned to eliminate duplicates Z: 12 4.912 1.718 0.255 0.414 0.818 0.545 CB 0.919 Z: 21 24.018 1.901 0.907 0.897 0.850 0.450 CB 1.248 20 residues pruned to eliminate duplicates Z: 18 30.068 1.977 0.978 0.881 1.000 0.412 N 1.351 19 residues pruned to eliminate duplicates Z: 7 13.428 1.979 0.318 0.794 1.000 0.833 CB 1.623 8 residues pruned to eliminate duplicates Z: 13 20.800 1.961 0.395 0.868 1.000 0.583 CA 1.605 13 residues pruned to eliminate duplicates Z: 18 19.113 2.099 0.320 0.911 0.941 0.824 CB 1.260 17 residues pruned to eliminate duplicates Z: 11 12.377 1.867 0.363 0.829 0.900 0.600 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 13.191 1.832 0.660 0.844 1.000 0.778 CB 1.075 10 residues pruned to eliminate duplicates Z: 11 10.072 1.946 0.047 0.898 1.000 1.000 CB 1.119 9 residues pruned to eliminate duplicates Z: 15 16.870 1.730 0.448 0.930 0.929 0.857 CA 1.356 14 residues pruned to eliminate duplicates Z: 9 15.371 2.065 0.387 0.839 1.000 0.750 CB 1.417 9 residues pruned to eliminate duplicates Z: 8 15.086 1.985 0.520 0.662 1.000 0.571 CB 1.627 11 residues pruned to eliminate duplicates Z: 11 2.633 1.600 0.302 0.137 0.500 0.400 CB 1.256 Z: 13 18.965 1.928 0.576 0.858 0.917 0.667 CB 1.448 13 residues pruned to eliminate duplicates Z: 9 12.578 1.941 0.376 0.798 0.875 0.875 N 1.466 9 residues pruned to eliminate duplicates Z: 13 13.555 1.830 0.512 0.746 0.917 0.500 CB 1.239 11 residues pruned to eliminate duplicates Z: 10 9.317 1.917 0.344 0.873 0.889 0.778 CB 0.987 10 residues pruned to eliminate duplicates Z: 21 28.798 1.945 0.704 0.874 1.000 0.550 CB 1.414 21 residues pruned to eliminate duplicates Z: 6 2.996 1.706 0.023 0.549 1.000 0.800 CB 0.732 Z: 15 23.480 2.111 0.280 0.922 1.000 1.000 CB 1.633 15 residues pruned to eliminate duplicates Z: 10 9.670 1.649 0.403 0.703 1.000 0.778 N 1.158 10 residues pruned to eliminate duplicates Z: 17 21.236 1.984 0.595 0.918 0.938 0.875 CB 1.262 17 residues pruned to eliminate duplicates Z: 7 5.202 1.672 0.496 0.363 0.833 0.333 CB 1.180 Z: 10 10.179 1.766 0.569 0.691 0.778 0.778 CA 1.322 6 residues pruned to eliminate duplicates Z: 7 4.317 1.779 -0.014 0.538 1.000 0.667 CB 0.967 Z: 22 20.138 1.835 0.662 0.885 1.000 0.667 CB 1.040 21 residues pruned to eliminate duplicates Z: 21 24.072 1.876 0.843 0.876 1.000 0.450 CB 1.131 21 residues pruned to eliminate duplicates Z: 8 7.732 1.882 0.472 0.731 0.714 0.571 CB 1.200 8 residues pruned to eliminate duplicates Z: 8 6.212 1.467 0.620 0.802 0.857 0.714 CB 0.885 Z: 8 8.592 1.707 0.721 0.760 0.714 0.429 CA 1.227 Z: 19 18.413 1.999 0.371 0.922 1.000 0.889 CB 1.114 19 residues pruned to eliminate duplicates Z: 8 5.219 1.818 0.411 0.853 1.000 1.000 CB 0.568 8 residues pruned to eliminate duplicates Z: 16 20.058 2.112 0.638 0.887 0.933 0.800 CB 1.156 16 residues pruned to eliminate duplicates Z: 19 31.474 2.017 0.929 0.914 1.000 0.556 CB 1.348 19 residues pruned to eliminate duplicates Z: 7 7.918 1.813 0.338 0.825 0.833 0.333 CB 1.207 7 residues pruned to eliminate duplicates Z: 18 17.505 1.911 0.467 0.865 1.000 0.824 CB 1.109 18 residues pruned to eliminate duplicates Z: 19 17.628 1.998 0.313 0.921 1.000 0.833 CB 1.114 19 residues pruned to eliminate duplicates Z: 13 8.677 1.777 0.283 0.478 0.917 0.583 CB 1.226 13 residues pruned to eliminate duplicates Z: 12 18.250 2.057 0.528 0.889 1.000 0.545 CB 1.260 12 residues pruned to eliminate duplicates Z: 13 14.842 1.783 0.540 0.847 0.833 0.333 CB 1.390 13 residues pruned to eliminate duplicates Z: 8 4.125 1.530 0.206 0.406 0.714 0.571 CB 1.305 8 residues pruned to eliminate duplicates Z: 9 4.921 1.702 0.447 0.436 0.750 0.625 CB 1.006 Z: 19 14.631 1.890 0.519 0.527 0.833 0.611 CB 1.405 14 residues pruned to eliminate duplicates Z: 17 26.056 1.981 0.846 0.881 1.000 0.750 CB 1.290 17 residues pruned to eliminate duplicates Z: 18 25.132 2.000 0.513 0.893 1.000 0.882 CB 1.446 18 residues pruned to eliminate duplicates Z: 6 6.425 1.795 0.303 0.848 0.800 0.800 CB 1.139 6 residues pruned to eliminate duplicates Z: 10 11.378 1.820 0.390 0.781 0.889 0.778 N 1.317 10 residues pruned to eliminate duplicates Z: 14 18.935 1.906 0.701 0.852 0.846 0.538 CA 1.416 14 residues pruned to eliminate duplicates Z: 6 2.881 1.543 0.310 0.484 0.800 0.400 CB 0.810 Z: 8 6.382 1.714 0.772 0.233 0.857 0.429 CB 1.264 Z: 10 13.505 1.876 0.558 0.833 0.889 0.778 N 1.300 10 residues pruned to eliminate duplicates Z: 6 7.025 1.836 0.870 0.662 0.800 0.600 N 0.985 Z: 6 2.713 1.336 0.649 0.467 0.800 0.400 CB 0.712 Z: 12 12.383 1.681 0.491 0.722 1.000 0.636 CA 1.219 12 residues pruned to eliminate duplicates Z: 7 6.934 1.893 0.396 0.778 1.000 0.500 CB 0.838 7 residues pruned to eliminate duplicates Z: 6 6.804 1.557 0.666 0.679 1.000 0.400 N 0.995 6 residues pruned to eliminate duplicates Z: 10 7.943 1.755 0.409 0.319 0.889 0.444 N 1.471 Z: 11 11.743 1.647 0.704 0.719 1.000 0.900 CA 1.085 19 residues pruned to eliminate duplicates Z: 9 14.304 1.762 0.936 0.747 1.000 0.625 CA 1.189 9 residues pruned to eliminate duplicates Z: 10 18.573 1.978 0.598 0.849 0.889 0.778 CA 1.634 10 residues pruned to eliminate duplicates Z: 10 10.509 1.657 0.550 0.840 0.889 0.667 CA 1.145 10 residues pruned to eliminate duplicates Z: 7 3.188 1.622 0.481 0.527 0.667 0.500 CB 0.791 6 1.972 1.645 0.210 0.296 0.800 0.400 CB 0.696 ? Z: 20 27.672 2.017 0.775 0.902 0.895 0.526 CB 1.413 21 residues pruned to eliminate duplicates Z: 11 3.581 1.501 0.182 0.272 0.900 0.400 CB 0.919 7 residues pruned to eliminate duplicates Z: 12 13.534 1.943 0.521 0.818 0.818 0.455 CB 1.280 12 residues pruned to eliminate duplicates Z: 12 17.039 1.914 0.546 0.855 1.000 0.909 CB 1.282 12 residues pruned to eliminate duplicates Z: 10 11.320 1.614 0.653 0.808 0.889 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 14 15.627 1.964 0.485 0.856 1.000 0.692 CB 1.096 14 residues pruned to eliminate duplicates Z: 10 16.527 2.026 0.883 0.839 0.778 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 6 6.191 1.625 0.474 0.677 1.000 0.400 N 0.982 4 residues pruned to eliminate duplicates Z: 11 5.550 1.896 0.248 0.517 0.500 0.300 CB 1.458 6 residues pruned to eliminate duplicates Z: 14 23.617 1.929 0.779 0.885 0.923 0.538 CA 1.493 14 residues pruned to eliminate duplicates Z: 7 7.208 1.704 0.813 0.488 1.000 0.500 CA 0.965 7 residues pruned to eliminate duplicates Z: 7 11.249 2.115 0.256 0.815 1.000 0.667 CB 1.315 7 residues pruned to eliminate duplicates Z: 17 20.098 2.074 0.438 0.929 1.000 0.938 CB 1.179 17 residues pruned to eliminate duplicates Z: 12 6.668 1.774 0.217 0.406 0.727 0.727 CA 1.413 10 residues pruned to eliminate duplicates Z: 9 12.466 1.782 0.359 0.890 1.000 0.750 CA 1.308 9 residues pruned to eliminate duplicates Z: 11 7.035 1.536 1.022 0.568 0.900 0.600 CB 0.745 11 residues pruned to eliminate duplicates Z: 13 13.207 1.870 0.646 0.827 0.833 0.500 CB 1.121 13 residues pruned to eliminate duplicates Z: 7 11.255 1.775 0.530 0.794 1.000 0.667 CB 1.307 7 residues pruned to eliminate duplicates Z: 16 14.162 2.073 0.186 0.747 1.000 0.667 CA 1.192 16 residues pruned to eliminate duplicates Z: 17 31.691 2.049 0.833 0.930 1.000 0.688 N 1.475 17 residues pruned to eliminate duplicates Z: 10 11.054 1.844 0.370 0.863 0.889 0.889 CB 1.203 10 residues pruned to eliminate duplicates 6 1.271 1.309 0.236 0.513 0.600 0.400 CB 0.578 ? Z: 12 9.236 1.658 0.557 0.477 0.909 0.636 CB 1.214 9 residues pruned to eliminate duplicates Z: 8 2.900 1.612 -0.005 0.299 0.714 0.429 CB 1.197 Z: 8 14.568 1.784 0.711 0.873 1.000 0.857 N 1.313 8 residues pruned to eliminate duplicates Z: 7 3.155 1.520 0.370 0.248 0.833 0.667 N 0.992 Z: 8 8.637 1.846 0.364 0.850 0.857 0.714 CB 1.120 8 residues pruned to eliminate duplicates 6 1.563 1.191 0.595 0.542 0.800 0.600 CB 0.441 ? Z: 11 2.925 1.423 0.423 0.222 0.700 0.300 CB 0.905 Z: 7 4.671 1.702 0.332 0.549 0.833 0.667 CB 0.962 5 residues pruned to eliminate duplicates Z: 11 14.847 1.712 0.701 0.792 1.000 0.600 N 1.248 11 residues pruned to eliminate duplicates Z: 9 4.960 1.764 0.188 0.464 0.750 0.625 CB 1.157 14 residues pruned to eliminate duplicates Z: 9 12.738 1.709 1.053 0.768 0.875 0.625 CB 1.157 10 residues pruned to eliminate duplicates Z: 6 2.212 1.584 0.561 0.295 0.800 0.600 CB 0.629 Z: 15 25.435 2.068 0.859 0.908 1.000 0.714 CB 1.256 15 residues pruned to eliminate duplicates Z: 6 5.563 1.524 0.106 0.603 1.000 0.600 C 1.337 6 1.194 1.595 -0.379 0.307 1.000 0.600 CB 0.668 ? Z: 13 20.576 1.883 0.553 0.845 1.000 0.667 CA 1.510 13 residues pruned to eliminate duplicates Z: 9 3.681 1.541 0.273 0.442 0.750 0.500 CB 0.939 6 residues pruned to eliminate duplicates Z: 14 17.709 1.754 0.719 0.829 0.923 0.769 CB 1.329 14 residues pruned to eliminate duplicates Z: 8 3.443 1.552 0.760 0.213 0.571 0.286 CB 1.170 Z: 9 7.588 1.784 0.102 0.762 0.875 0.750 CA 1.236 8 residues pruned to eliminate duplicates Z: 11 17.981 1.957 0.918 0.821 1.000 0.500 CB 1.147 18 residues pruned to eliminate duplicates Z: 11 13.814 1.813 0.270 0.767 1.000 0.800 CB 1.497 11 residues pruned to eliminate duplicates Z: 7 5.276 1.551 0.408 0.430 0.833 0.667 C 1.273 Z: 9 2.541 1.438 0.584 0.271 0.750 0.625 CB 0.683 Z: 6 4.383 1.949 0.280 0.334 0.800 0.600 N 1.178 Z: 13 8.219 1.816 0.411 0.447 0.917 0.500 CA 1.066 13 residues pruned to eliminate duplicates Z: 9 6.266 1.645 0.294 0.413 0.875 0.625 CA 1.302 8 residues pruned to eliminate duplicates Z: 7 13.364 1.843 0.453 0.852 1.000 0.833 CB 1.507 7 residues pruned to eliminate duplicates 6 1.644 1.509 -0.047 0.420 0.600 0.400 CB 0.926 ? Z: 6 4.402 1.804 -0.134 0.564 0.800 0.600 O 1.482 6 residues pruned to eliminate duplicates Z: 6 3.090 1.508 0.221 0.839 0.800 0.600 CB 0.700 Z: 6 2.915 1.412 0.597 0.469 0.800 0.600 CB 0.746 Z: 10 16.024 1.874 0.512 0.813 1.000 0.667 N 1.436 11 residues pruned to eliminate duplicates Z: 8 6.289 1.769 0.079 0.557 0.857 0.714 CB 1.375 7 residues pruned to eliminate duplicates Z: 9 10.075 1.887 0.326 0.578 1.000 0.625 N 1.320 9 residues pruned to eliminate duplicates Z: 14 18.805 1.740 0.916 0.847 1.000 0.769 CA 1.161 Z: 22 7.350 1.670 0.539 0.261 0.714 0.381 CB 1.148 22 residues pruned to eliminate duplicates Z: 6 2.560 1.400 0.331 0.632 0.800 0.200 CB 0.679 Z: 8 11.304 2.126 0.103 0.824 1.000 0.857 CB 1.376 8 residues pruned to eliminate duplicates Z: 12 7.391 1.769 0.314 0.461 0.818 0.545 CB 1.220 Z: 6 3.947 1.742 0.589 0.323 0.600 0.400 CB 1.292 Z: 14 19.607 2.202 0.431 0.898 1.000 0.846 CB 1.234 14 residues pruned to eliminate duplicates Z: 6 3.921 1.484 0.425 0.620 0.800 0.200 N 0.926 Z: 16 15.258 1.781 0.656 0.844 0.867 0.533 CB 1.147 16 residues pruned to eliminate duplicates Z: 6 7.410 1.807 0.184 0.813 0.800 0.600 CB 1.475 6 residues pruned to eliminate duplicates Z: 8 9.322 1.941 0.331 0.767 0.857 0.571 CA 1.255 8 residues pruned to eliminate duplicates Z: 9 3.377 1.472 0.745 0.230 0.750 0.375 CA 0.849 9 residues pruned to eliminate duplicates Z: 12 5.101 1.351 0.366 0.546 0.727 0.455 CA 1.096 11 residues pruned to eliminate duplicates 6 1.737 1.448 0.819 0.460 0.800 0.800 CB 0.384 ? Z: 6 3.076 1.500 0.693 0.407 0.600 0.400 CA 0.995 Z: 9 4.438 1.453 0.356 0.444 0.750 0.375 CA 1.125 Z: 8 12.628 1.951 0.395 0.859 1.000 1.000 CB 1.290 7 residues pruned to eliminate duplicates Z: 7 5.599 1.824 0.420 0.476 0.833 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 6 10.387 1.958 0.229 0.725 1.000 0.800 CB 1.576 6 residues pruned to eliminate duplicates Z: 14 7.907 1.715 0.566 0.354 0.769 0.231 CB 1.243 17 residues pruned to eliminate duplicates Z: 6 2.394 1.687 -0.210 0.452 0.800 0.600 N 1.054 Z: 6 4.834 1.359 0.362 0.681 1.000 0.400 O 0.989 Z: 9 3.320 1.339 0.417 0.223 0.875 0.625 CB 0.978 Z: 7 2.918 1.357 0.552 0.417 0.833 0.333 CB 0.740 Z: 6 8.381 1.646 0.905 0.632 1.000 0.600 CB 1.057 Z: 7 3.982 1.349 0.495 0.279 1.000 0.500 C 1.034 Z: 7 3.347 1.436 0.701 0.467 0.833 0.167 N 0.694 Z: 6 2.377 1.360 0.394 0.436 0.800 0.600 O 0.748 Z: 6 3.854 1.788 0.436 0.674 1.000 0.800 CB 0.572 Z: 8 5.273 1.535 0.837 0.481 0.714 0.429 CB 1.008 8 residues pruned to eliminate duplicates Z: 6 5.015 1.741 0.302 0.399 1.000 0.600 CB 1.101 Z: 6 10.213 2.026 0.254 0.845 1.000 0.600 CA 1.337 6 residues pruned to eliminate duplicates Z: 6 15.808 2.220 0.617 0.812 1.000 0.800 CB 1.501 6 residues pruned to eliminate duplicates Z: 13 3.621 1.406 0.347 0.257 0.750 0.250 CB 0.973 Z: 11 4.103 1.497 0.296 0.341 0.800 0.400 CB 0.993 9 residues pruned to eliminate duplicates Z: 7 7.372 1.683 0.554 0.729 1.000 0.833 CB 0.936 Z: 6 2.049 1.112 0.679 0.299 0.800 0.600 N 0.768 Z: 10 10.087 1.766 0.806 0.619 0.667 0.556 CB 1.414 10 residues pruned to eliminate duplicates Z: 14 18.042 2.105 0.851 0.826 0.923 0.615 CB 1.050 14 residues pruned to eliminate duplicates Z: 10 2.903 1.412 0.883 0.354 0.667 0.333 N 0.639 Z: 6 2.236 1.323 0.232 0.287 0.800 0.200 CB 0.974 Z: 7 2.616 2.075 -0.156 0.391 0.667 0.333 CB 1.027 18 residues pruned to eliminate duplicates Z: 8 10.795 1.962 0.504 0.556 0.857 0.429 CB 1.528 17 residues pruned to eliminate duplicates Z: 7 4.576 1.572 0.338 0.324 0.833 0.667 CA 1.293 7 residues pruned to eliminate duplicates Z: 11 3.094 1.495 0.297 0.269 0.700 0.400 CA 0.938 Z: 6 4.062 1.555 0.242 0.583 0.800 0.600 CB 1.086 Z: 6 2.133 1.408 0.703 0.402 0.800 0.600 CB 0.551 Z: 6 2.570 1.250 0.643 0.687 0.600 0.400 CA 0.785 Z: 7 5.977 1.680 0.477 0.715 0.833 0.500 CB 0.971 17 residues pruned to eliminate duplicates Z: 10 11.300 1.756 0.472 0.555 1.000 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 7 2.641 1.501 0.628 0.248 0.667 0.500 CB 0.884 Using tripeptides from previous cycle as seeds Z: 9 7.039 1.797 0.380 0.449 0.875 0.750 CA 1.208 9 residues pruned to eliminate duplicates Z: 7 7.496 1.605 0.715 0.368 1.000 0.667 N 1.281 6 residues pruned to eliminate duplicates Z: 6 4.818 1.812 0.175 0.388 1.000 0.400 CB 1.140 6 residues pruned to eliminate duplicates Z: 14 7.356 1.673 0.338 0.471 0.923 0.769 CB 1.016 13 residues pruned to eliminate duplicates Z: 6 4.853 1.474 0.421 0.602 1.000 0.800 CA 0.941 7 residues pruned to eliminate duplicates Z: 6 4.550 1.197 0.844 0.494 1.000 0.600 N 0.927 Z: 7 11.509 2.134 0.276 0.807 1.000 0.833 CB 1.320 7 residues pruned to eliminate duplicates Z: 9 8.266 1.928 0.335 0.454 0.875 0.250 CB 1.360 9 residues pruned to eliminate duplicates Z: 10 7.426 1.811 0.339 0.428 1.000 0.444 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 8.756 1.922 0.172 0.820 1.000 0.750 CA 1.041 9 residues pruned to eliminate duplicates Z: 9 12.030 1.964 0.395 0.757 1.000 0.625 CA 1.235 9 residues pruned to eliminate duplicates Z: 8 14.895 1.978 0.652 0.862 1.000 0.571 CA 1.264 9 residues pruned to eliminate duplicates Z: 8 14.666 2.061 0.570 0.892 1.000 0.714 CB 1.231 8 residues pruned to eliminate duplicates Z: 7 4.339 1.921 0.558 0.339 0.500 0.333 CA 1.411 Z: 6 2.998 1.609 0.558 0.343 0.600 0.600 CA 1.058 5 residues pruned to eliminate duplicates Z: 6 2.091 1.264 0.618 0.381 0.800 0.800 CA 0.649 6 residues pruned to eliminate duplicates Z: 6 4.881 1.492 0.923 0.246 0.800 0.400 CA 1.274 6 residues pruned to eliminate duplicates Z: 6 4.275 1.952 0.744 0.136 0.600 0.200 CB 1.471 6 residues pruned to eliminate duplicates Z: 8 3.481 1.951 0.594 0.263 0.429 0.286 CB 1.294 8 residues pruned to eliminate duplicates Z: 9 8.664 1.868 0.141 0.622 0.875 0.625 CB 1.465 9 residues pruned to eliminate duplicates Z: 11 7.706 1.838 0.260 0.525 0.800 0.500 CB 1.284 10 residues pruned to eliminate duplicates Z: 7 5.054 1.458 0.288 0.780 1.000 0.333 N 0.858 Z: 6 2.979 1.624 -0.059 0.714 1.000 0.400 N 0.718 6 residues pruned to eliminate duplicates Z: 11 7.512 1.750 0.462 0.606 0.800 0.400 N 1.049 11 residues pruned to eliminate duplicates Z: 12 15.822 2.078 0.427 0.740 0.909 0.727 N 1.427 12 residues pruned to eliminate duplicates Z: 15 13.636 1.996 0.707 0.590 0.786 0.500 CB 1.249 15 residues pruned to eliminate duplicates Z: 13 15.291 1.990 0.441 0.697 0.917 0.750 N 1.403 13 residues pruned to eliminate duplicates Z: 19 24.217 2.016 0.573 0.850 0.889 0.667 CB 1.500 19 residues pruned to eliminate duplicates Z: 14 12.492 1.989 0.623 0.648 0.692 0.308 N 1.351 13 residues pruned to eliminate duplicates Z: 13 14.720 1.798 0.921 0.764 0.750 0.500 CB 1.297 12 residues pruned to eliminate duplicates Z: 20 25.103 1.973 0.829 0.847 0.947 0.684 CB 1.252 21 residues pruned to eliminate duplicates Z: 12 20.568 2.051 0.661 0.865 0.909 0.727 CB 1.467 12 residues pruned to eliminate duplicates Z: 17 31.800 2.143 0.809 0.861 0.938 0.562 CB 1.606 21 residues pruned to eliminate duplicates Z: 21 23.911 1.909 0.886 0.855 0.950 0.450 CB 1.154 17 residues pruned to eliminate duplicates Z: 19 25.286 1.936 0.911 0.866 0.944 0.444 CB 1.249 19 residues pruned to eliminate duplicates Z: 16 34.033 2.138 1.022 0.870 0.933 0.600 CB 1.589 18 residues pruned to eliminate duplicates Z: 22 22.452 1.875 0.837 0.859 0.857 0.571 CB 1.221 22 residues pruned to eliminate duplicates Z: 19 24.715 1.999 0.819 0.837 0.833 0.333 CB 1.438 17 residues pruned to eliminate duplicates Z: 18 26.485 2.049 0.917 0.906 0.941 0.588 CB 1.235 18 residues pruned to eliminate duplicates Z: 11 14.684 1.914 1.052 0.698 0.800 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 10 21.327 2.072 1.264 0.737 0.889 0.556 CB 1.378 9 residues pruned to eliminate duplicates Z: 10 17.439 2.077 0.882 0.783 0.889 0.444 CB 1.304 10 residues pruned to eliminate duplicates Z: 9 23.492 2.143 1.085 0.761 0.875 0.500 CB 1.685 10 residues pruned to eliminate duplicates Z: 11 16.654 1.923 1.018 0.807 0.900 0.400 CB 1.154 11 residues pruned to eliminate duplicates Z: 9 25.720 2.083 1.208 0.799 1.000 0.375 CB 1.522 9 residues pruned to eliminate duplicates Z: 10 18.314 2.105 0.996 0.812 0.889 0.333 CB 1.246 10 residues pruned to eliminate duplicates Z: 10 9.542 1.882 0.799 0.568 0.778 0.222 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 15.267 2.089 0.368 0.858 1.000 0.778 CB 1.311 10 residues pruned to eliminate duplicates Z: 9 13.699 2.130 0.225 0.871 1.000 0.875 CB 1.355 9 residues pruned to eliminate duplicates Z: 9 12.719 2.119 0.321 0.818 0.875 0.625 CB 1.393 9 residues pruned to eliminate duplicates Z: 9 15.705 2.070 0.589 0.769 0.875 0.750 CB 1.521 9 residues pruned to eliminate duplicates Z: 12 11.798 1.755 0.491 0.639 0.909 0.727 CB 1.313 12 residues pruned to eliminate duplicates Z: 10 13.484 1.979 0.584 0.814 1.000 0.556 CB 1.092 10 residues pruned to eliminate duplicates Z: 13 9.670 1.838 0.385 0.675 0.917 0.667 CB 1.018 13 residues pruned to eliminate duplicates Z: 8 9.625 2.088 0.583 0.552 0.714 0.429 CB 1.465 8 residues pruned to eliminate duplicates Z: 9 12.169 2.067 0.628 0.585 0.875 0.625 CB 1.346 9 residues pruned to eliminate duplicates Z: 10 9.664 1.905 0.340 0.852 1.000 0.444 CB 0.933 10 residues pruned to eliminate duplicates Z: 13 14.193 1.706 0.628 0.600 1.000 0.500 N 1.341 13 residues pruned to eliminate duplicates Z: 12 14.297 1.879 0.324 0.660 1.000 0.909 CB 1.494 12 residues pruned to eliminate duplicates Z: 11 15.746 1.977 0.347 0.664 1.000 0.800 CA 1.606 11 residues pruned to eliminate duplicates Z: 11 17.500 1.896 0.493 0.713 1.000 1.000 CA 1.612 11 residues pruned to eliminate duplicates Z: 13 16.474 1.782 0.489 0.692 1.000 0.917 CB 1.503 13 residues pruned to eliminate duplicates Z: 12 16.181 1.913 0.607 0.607 0.909 0.727 CA 1.578 12 residues pruned to eliminate duplicates Z: 16 23.369 1.937 0.611 0.787 0.933 0.800 CB 1.610 16 residues pruned to eliminate duplicates Z: 14 16.286 1.883 0.444 0.888 0.846 0.692 CA 1.415 14 residues pruned to eliminate duplicates Z: 17 16.211 1.833 0.470 0.764 0.938 0.750 CB 1.270 17 residues pruned to eliminate duplicates Z: 7 6.791 1.705 0.799 0.568 0.667 0.667 CB 1.270 7 residues pruned to eliminate duplicates Z: 10 6.808 1.647 0.359 0.536 0.778 0.444 CB 1.258 10 residues pruned to eliminate duplicates Z: 9 6.072 1.727 0.497 0.401 0.750 0.500 N 1.229 9 residues pruned to eliminate duplicates Z: 8 6.222 1.724 0.417 0.529 1.000 0.571 CB 0.936 8 residues pruned to eliminate duplicates Z: 15 9.288 1.711 0.372 0.475 0.929 0.357 CB 1.168 16 residues pruned to eliminate duplicates Z: 6 3.588 1.736 0.163 0.338 0.800 0.600 CB 1.186 6 residues pruned to eliminate duplicates Z: 22 10.339 2.020 0.382 0.288 0.667 0.429 CB 1.538 34 residues pruned to eliminate duplicates Z: 11 11.042 2.113 0.223 0.487 0.900 0.700 CB 1.520 11 residues pruned to eliminate duplicates Z: 15 11.275 1.965 0.534 0.450 0.714 0.500 CB 1.473 15 residues pruned to eliminate duplicates Z: 6 5.106 2.189 0.319 0.291 0.800 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 7 6.232 1.983 0.854 0.589 0.667 0.167 CA 0.953 7 residues pruned to eliminate duplicates Z: 27 16.873 1.948 0.399 0.474 0.846 0.346 CA 1.473 31 residues pruned to eliminate duplicates Z: 12 20.914 1.994 0.897 0.803 1.000 0.273 CA 1.279 12 residues pruned to eliminate duplicates Z: 17 13.977 1.852 0.483 0.536 0.812 0.312 CA 1.512 17 residues pruned to eliminate duplicates Z: 27 16.415 1.953 0.518 0.510 0.731 0.462 CB 1.471 27 residues pruned to eliminate duplicates Z: 16 17.405 2.144 0.549 0.602 0.867 0.600 CB 1.416 16 residues pruned to eliminate duplicates Z: 19 17.906 2.027 0.606 0.606 0.833 0.444 CB 1.406 19 residues pruned to eliminate duplicates Z: 10 8.257 2.177 0.188 0.332 0.778 0.222 CB 1.645 10 residues pruned to eliminate duplicates Z: 20 20.391 2.014 0.609 0.652 0.842 0.526 CB 1.487 20 residues pruned to eliminate duplicates Z: 6 6.324 1.611 0.383 0.488 1.000 0.800 CA 1.285 6 1.693 1.300 0.412 0.272 0.600 0.400 O 0.890 ? Z: 9 12.909 1.772 0.331 0.857 1.000 0.625 CB 1.425 8 residues pruned to eliminate duplicates Z: 9 10.818 1.841 0.442 0.814 0.875 0.750 CA 1.253 9 residues pruned to eliminate duplicates Z: 10 15.886 1.883 0.917 0.653 0.889 0.556 CA 1.431 10 residues pruned to eliminate duplicates Z: 12 13.635 1.832 0.728 0.663 0.818 0.636 CB 1.365 12 residues pruned to eliminate duplicates Z: 12 13.291 1.791 0.726 0.648 0.818 0.364 N 1.380 12 residues pruned to eliminate duplicates Z: 10 15.001 1.809 0.881 0.656 0.889 0.667 CB 1.430 10 residues pruned to eliminate duplicates Z: 11 15.130 1.826 1.028 0.645 0.900 0.600 CB 1.254 11 residues pruned to eliminate duplicates Z: 10 12.138 1.765 0.891 0.598 0.778 0.333 CA 1.420 10 residues pruned to eliminate duplicates Z: 11 9.850 1.772 0.366 0.731 0.800 0.600 CB 1.308 11 residues pruned to eliminate duplicates Z: 6 3.111 1.946 -0.036 0.391 0.800 0.800 CB 1.041 6 residues pruned to eliminate duplicates Z: 15 5.159 1.678 0.365 0.294 0.643 0.357 CB 1.180 8 residues pruned to eliminate duplicates Z: 6 5.167 1.628 0.365 0.453 1.000 1.000 CB 1.091 Z: 6 6.350 1.653 0.687 0.666 1.000 0.400 CB 0.873 Z: 6 2.900 1.462 0.960 0.214 0.600 0.000 N 1.057 6 residues pruned to eliminate duplicates Z: 7 2.109 1.289 0.396 0.408 0.667 0.167 O 0.790 7 residues pruned to eliminate duplicates Z: 17 14.201 1.688 0.642 0.661 0.875 0.500 CA 1.260 20 residues pruned to eliminate duplicates Z: 13 10.689 1.670 0.594 0.659 0.833 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 15 10.961 1.773 0.556 0.551 0.857 0.429 N 1.178 15 residues pruned to eliminate duplicates Z: 19 12.104 1.639 0.769 0.439 0.944 0.333 N 1.109 19 residues pruned to eliminate duplicates Z: 18 23.037 1.802 0.896 0.806 0.941 0.471 N 1.330 24 residues pruned to eliminate duplicates Z: 15 11.960 1.777 0.693 0.601 0.786 0.500 CB 1.228 15 residues pruned to eliminate duplicates Z: 22 12.305 1.866 0.641 0.484 0.714 0.190 CB 1.247 22 residues pruned to eliminate duplicates Z: 14 10.763 1.766 0.981 0.548 0.692 0.231 N 1.176 14 residues pruned to eliminate duplicates Z: 16 16.660 1.792 0.996 0.610 0.933 0.400 CB 1.160 16 residues pruned to eliminate duplicates Z: 24 12.155 1.831 0.768 0.512 0.652 0.304 CB 1.186 24 residues pruned to eliminate duplicates Z: 13 12.927 1.743 1.021 0.566 0.833 0.333 CB 1.193 13 residues pruned to eliminate duplicates Z: 15 13.524 1.726 0.888 0.638 0.786 0.429 CB 1.240 14 residues pruned to eliminate duplicates Z: 10 14.384 1.787 0.876 0.761 0.889 0.556 CB 1.276 11 residues pruned to eliminate duplicates Z: 18 17.182 1.834 0.858 0.725 0.824 0.529 CB 1.212 19 residues pruned to eliminate duplicates Z: 10 13.780 1.765 0.797 0.739 1.000 0.667 CA 1.169 10 residues pruned to eliminate duplicates Z: 13 11.016 1.626 0.743 0.458 0.917 0.417 CA 1.277 13 residues pruned to eliminate duplicates Z: 11 16.726 1.821 0.966 0.692 0.900 0.600 CB 1.377 11 residues pruned to eliminate duplicates Z: 8 2.162 1.605 -0.049 0.165 0.714 0.429 CB 1.128 Z: 15 6.602 1.629 0.221 0.549 0.714 0.429 CA 1.184 23 residues pruned to eliminate duplicates Z: 16 8.193 1.712 0.298 0.398 0.867 0.267 CA 1.223 9 residues pruned to eliminate duplicates Z: 9 4.803 1.717 0.395 0.712 0.750 0.500 CA 0.780 9 residues pruned to eliminate duplicates Z: 16 8.479 1.749 0.459 0.335 0.800 0.333 CA 1.283 16 residues pruned to eliminate duplicates Z: 9 7.593 1.806 0.298 0.713 0.750 0.625 CA 1.259 9 residues pruned to eliminate duplicates Z: 7 4.143 2.091 0.072 0.467 0.667 0.167 CA 1.170 7 residues pruned to eliminate duplicates Z: 7 8.361 1.991 -0.132 0.760 1.000 0.667 CA 1.568 7 residues pruned to eliminate duplicates Z: 7 3.896 1.772 0.232 0.368 0.667 0.167 CB 1.260 7 residues pruned to eliminate duplicates Z: 12 15.341 1.800 0.388 0.791 1.000 0.545 CA 1.433 12 residues pruned to eliminate duplicates Z: 10 13.652 2.010 0.383 0.782 0.889 0.556 CA 1.437 10 residues pruned to eliminate duplicates Z: 11 12.103 1.873 0.319 0.847 0.800 0.400 CA 1.438 11 residues pruned to eliminate duplicates Z: 10 11.392 1.814 0.351 0.812 0.889 0.444 CA 1.329 10 residues pruned to eliminate duplicates Z: 9 17.325 1.983 0.594 0.631 1.000 0.750 N 1.713 9 residues pruned to eliminate duplicates Z: 8 13.245 1.913 0.472 0.678 1.000 0.714 CB 1.509 8 residues pruned to eliminate duplicates Z: 9 16.306 1.963 0.571 0.655 1.000 1.000 N 1.618 9 residues pruned to eliminate duplicates Z: 11 12.572 1.804 0.579 0.519 1.000 0.600 N 1.369 11 residues pruned to eliminate duplicates Z: 11 6.515 1.731 0.159 0.478 0.800 0.600 N 1.312 11 residues pruned to eliminate duplicates Z: 7 12.549 2.061 0.360 0.661 1.000 0.667 N 1.575 7 residues pruned to eliminate duplicates Z: 20 16.359 1.913 0.590 0.611 0.842 0.684 CB 1.319 20 residues pruned to eliminate duplicates Z: 14 15.412 1.964 0.286 0.741 0.846 0.769 CB 1.611 14 residues pruned to eliminate duplicates Z: 26 17.187 1.963 0.317 0.556 0.880 0.640 CB 1.431 26 residues pruned to eliminate duplicates Z: 13 10.238 1.825 0.557 0.562 0.750 0.667 CB 1.306 13 residues pruned to eliminate duplicates Z: 14 14.114 2.034 0.352 0.657 0.846 0.615 CB 1.454 14 residues pruned to eliminate duplicates Z: 12 10.264 2.026 0.352 0.665 0.909 0.818 CB 1.067 12 residues pruned to eliminate duplicates Z: 13 13.968 2.063 0.458 0.645 0.833 0.750 CB 1.405 13 residues pruned to eliminate duplicates Z: 14 14.116 2.045 0.805 0.636 0.769 0.462 CB 1.214 14 residues pruned to eliminate duplicates Z: 12 13.066 2.078 0.885 0.672 0.818 0.545 CB 1.049 12 residues pruned to eliminate duplicates Z: 13 20.506 2.146 0.865 0.657 1.000 0.667 CB 1.278 13 residues pruned to eliminate duplicates Z: 27 25.506 1.999 0.644 0.756 0.885 0.731 CB 1.370 27 residues pruned to eliminate duplicates Z: 17 26.154 2.027 0.839 0.853 0.938 0.438 N 1.383 17 residues pruned to eliminate duplicates Z: 21 26.838 1.975 0.737 0.753 0.950 0.600 N 1.470 21 residues pruned to eliminate duplicates Z: 17 29.753 2.103 0.822 0.898 0.938 0.688 N 1.481 17 residues pruned to eliminate duplicates Z: 20 29.431 2.000 0.797 0.843 0.947 0.684 CB 1.476 20 residues pruned to eliminate duplicates Z: 20 26.163 1.971 0.820 0.868 0.895 0.737 CB 1.367 20 residues pruned to eliminate duplicates Z: 9 12.916 1.847 0.533 0.715 0.875 0.750 N 1.517 9 residues pruned to eliminate duplicates Z: 20 32.469 1.999 0.894 0.912 0.947 0.684 CB 1.471 20 residues pruned to eliminate duplicates Z: 20 30.785 1.956 0.995 0.900 0.895 0.579 CB 1.445 20 residues pruned to eliminate duplicates Z: 8 3.950 1.450 0.490 0.471 0.857 0.286 N 0.830 Z: 17 16.916 2.004 0.448 0.586 0.938 0.625 CB 1.432 26 residues pruned to eliminate duplicates Z: 11 18.977 1.940 0.634 0.724 1.000 0.500 CA 1.547 11 residues pruned to eliminate duplicates Z: 19 13.074 1.904 0.528 0.515 0.833 0.611 CB 1.252 19 residues pruned to eliminate duplicates Z: 19 13.901 1.846 0.481 0.528 0.833 0.444 CB 1.400 19 residues pruned to eliminate duplicates Z: 16 14.452 1.977 0.572 0.584 0.800 0.400 CB 1.384 16 residues pruned to eliminate duplicates Z: 21 14.311 1.871 0.610 0.490 0.850 0.500 CB 1.262 20 residues pruned to eliminate duplicates Z: 10 14.248 1.839 0.652 0.833 0.889 0.667 CA 1.319 10 residues pruned to eliminate duplicates Z: 12 8.328 1.555 0.764 0.584 0.727 0.364 CB 1.161 12 residues pruned to eliminate duplicates Z: 10 18.718 1.946 0.561 0.844 1.000 0.444 CA 1.528 10 residues pruned to eliminate duplicates Z: 13 14.350 1.959 0.546 0.614 0.833 0.583 CB 1.473 13 residues pruned to eliminate duplicates Z: 19 17.143 1.913 0.694 0.538 0.833 0.500 CB 1.441 18 residues pruned to eliminate duplicates Z: 13 12.756 1.663 0.545 0.678 1.000 0.583 CA 1.217 13 residues pruned to eliminate duplicates Z: 6 3.693 1.890 0.275 0.195 0.800 0.600 CB 1.232 6 residues pruned to eliminate duplicates Z: 13 4.644 1.781 0.306 0.086 0.833 0.417 N 1.181 13 residues pruned to eliminate duplicates Z: 9 5.485 1.849 0.624 0.184 0.750 0.125 N 1.258 9 residues pruned to eliminate duplicates Z: 7 3.901 1.753 0.528 0.264 0.833 0.333 CA 0.934 6 residues pruned to eliminate duplicates Z: 19 16.526 1.865 0.372 0.798 1.000 0.556 CB 1.173 19 residues pruned to eliminate duplicates Z: 24 19.884 2.036 0.301 0.678 1.000 0.783 CB 1.328 24 residues pruned to eliminate duplicates Z: 19 14.918 1.955 0.275 0.905 0.944 0.611 CB 1.063 19 residues pruned to eliminate duplicates Z: 22 22.517 2.086 0.468 0.663 0.952 0.714 CB 1.449 22 residues pruned to eliminate duplicates Z: 17 11.477 1.961 0.409 0.483 0.812 0.562 CB 1.301 17 residues pruned to eliminate duplicates Z: 23 19.514 2.046 0.427 0.659 0.909 0.682 CB 1.353 23 residues pruned to eliminate duplicates Z: 22 12.434 1.896 0.432 0.426 0.810 0.476 CA 1.333 22 residues pruned to eliminate duplicates Z: 21 20.421 2.135 0.442 0.664 1.000 0.650 CB 1.274 21 residues pruned to eliminate duplicates Z: 26 21.923 1.962 0.523 0.715 0.960 0.680 CB 1.258 26 residues pruned to eliminate duplicates Z: 20 20.797 1.998 0.539 0.868 0.947 0.526 CB 1.198 20 residues pruned to eliminate duplicates Z: 25 18.179 2.003 0.393 0.706 0.875 0.667 CB 1.260 25 residues pruned to eliminate duplicates Z: 16 14.900 2.070 0.585 0.767 0.933 0.733 CB 0.992 16 residues pruned to eliminate duplicates Z: 25 20.498 1.990 0.526 0.692 0.917 0.583 CB 1.262 25 residues pruned to eliminate duplicates Z: 21 18.978 2.106 0.440 0.657 0.950 0.550 CB 1.273 22 residues pruned to eliminate duplicates Z: 19 21.809 2.045 0.644 0.912 0.944 0.667 CB 1.147 19 residues pruned to eliminate duplicates Z: 26 22.098 1.989 0.717 0.665 0.880 0.480 CB 1.262 26 residues pruned to eliminate duplicates Z: 19 22.134 1.971 0.759 0.899 0.944 0.833 CB 1.139 19 residues pruned to eliminate duplicates Z: 26 20.136 1.919 0.568 0.692 0.920 0.480 CB 1.220 26 residues pruned to eliminate duplicates Z: 19 17.054 1.955 0.542 0.788 0.944 0.667 CB 1.096 19 residues pruned to eliminate duplicates Z: 18 21.108 2.008 0.718 0.883 1.000 0.647 CB 1.073 19 residues pruned to eliminate duplicates 265 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 8 E: 9 F: 7 G: 21 H: 9 I: 12 J: 23 K: 11 L: 22 M: 8 N: 27 O: 21 P: 24 Q: 6 R: 28 S: 10 CC for partial structure against native data = 21.41 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.451, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3262 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 608 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 12.866 1.997 0.466 0.628 1.000 0.800 O 1.742 B: 11 16.186 2.001 0.510 0.862 1.000 0.800 N 1.244 C: 6 8.240 1.993 0.320 0.619 0.800 0.800 O 1.565 6 residues pruned to eliminate duplicates D: 7 8.628 1.743 0.677 0.542 1.000 0.667 CB 1.156 7 residues pruned to eliminate duplicates E: 8 13.566 2.021 0.755 0.845 0.857 0.857 N 1.255 F: 9 10.741 1.824 0.348 0.859 1.000 0.875 CA 1.136 G: 8 20.045 2.074 0.839 0.893 1.000 0.857 CA 1.426 9 residues pruned to eliminate duplicates H: 14 7.608 1.696 0.177 0.742 0.692 0.462 CB 1.229 I: 12 10.411 1.986 0.230 0.561 0.909 0.727 CB 1.332 J: 11 13.646 1.792 0.503 0.781 0.900 0.600 CB 1.391 12 residues pruned to eliminate duplicates K: 10 12.257 1.978 0.370 0.862 1.000 0.667 CB 1.107 L: 10 6.214 1.962 -0.057 0.796 0.778 0.778 CB 1.111 10 residues pruned to eliminate duplicates M: 17 12.583 1.946 0.198 0.897 1.000 0.688 CB 0.966 N: 13 25.216 2.053 0.902 0.826 1.000 0.500 CA 1.406 O: 11 9.921 2.015 0.024 0.864 1.000 1.000 CB 1.114 11 residues pruned to eliminate duplicates P: 17 29.296 2.051 0.658 0.906 1.000 0.688 CB 1.531 Q: 13 8.879 1.755 0.315 0.511 0.833 0.583 CB 1.318 13 residues pruned to eliminate duplicates R: 7 8.005 1.789 0.903 0.755 0.833 0.333 CB 0.917 S: 19 19.428 1.732 0.743 0.792 0.944 0.500 CB 1.243 T: 6 9.329 2.010 0.466 0.737 0.800 0.600 CA 1.431 6 residues pruned to eliminate duplicates U: 9 12.661 2.024 0.650 0.797 1.000 0.625 N 1.033 9 residues pruned to eliminate duplicates V: 15 25.639 2.035 0.648 0.913 0.929 0.857 N 1.558 14 residues pruned to eliminate duplicates W: 15 21.122 1.871 0.619 0.814 1.000 0.643 CA 1.419 14 residues pruned to eliminate duplicates X: 13 18.345 1.970 0.731 0.756 0.917 0.750 CB 1.350 13 residues pruned to eliminate duplicates Y: 13 14.394 1.946 0.209 0.844 1.000 0.917 CA 1.314 13 residues pruned to eliminate duplicates Z: 17 18.751 1.878 0.809 0.733 0.812 0.375 CA 1.377 19 residues pruned to eliminate duplicates Z: 8 10.040 2.051 0.417 0.796 1.000 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 11 14.927 2.009 0.513 0.793 0.800 0.800 CB 1.500 11 residues pruned to eliminate duplicates Z: 8 15.043 1.822 0.497 0.863 1.000 0.857 C 1.530 Z: 10 9.018 1.977 0.343 0.823 0.778 0.778 CB 1.100 10 residues pruned to eliminate duplicates Z: 8 12.683 1.907 0.526 0.696 1.000 0.429 CB 1.377 8 residues pruned to eliminate duplicates Z: 10 8.296 1.990 -0.005 0.850 1.000 0.556 CB 1.035 10 residues pruned to eliminate duplicates Z: 6 6.101 1.662 0.800 0.782 0.800 0.800 CB 0.890 Z: 16 23.320 2.083 0.449 0.921 0.933 0.733 CB 1.504 16 residues pruned to eliminate duplicates Z: 11 9.662 2.003 0.124 0.879 1.000 1.000 CB 0.984 10 residues pruned to eliminate duplicates Z: 14 23.331 1.974 0.506 0.912 1.000 0.692 CB 1.541 15 residues pruned to eliminate duplicates Z: 10 13.036 2.007 0.674 0.837 0.889 0.667 CB 1.088 10 residues pruned to eliminate duplicates Z: 10 18.057 2.005 0.853 0.730 0.889 0.778 CB 1.482 10 residues pruned to eliminate duplicates Z: 13 20.226 1.998 0.427 0.882 1.000 0.583 CA 1.482 13 residues pruned to eliminate duplicates Z: 16 13.635 1.870 0.432 0.872 0.933 0.867 CB 1.027 16 residues pruned to eliminate duplicates Z: 16 20.936 1.916 0.650 0.844 0.933 0.733 CB 1.363 10 residues pruned to eliminate duplicates Z: 10 7.824 2.063 0.314 0.880 0.889 0.778 CB 0.784 10 residues pruned to eliminate duplicates Z: 18 25.571 2.017 0.784 0.885 0.941 0.529 CB 1.322 18 residues pruned to eliminate duplicates Z: 20 24.606 1.973 0.651 0.899 0.947 0.474 CB 1.308 20 residues pruned to eliminate duplicates Z: 8 10.005 2.054 0.285 0.834 0.857 0.714 CB 1.252 8 residues pruned to eliminate duplicates Z: 7 9.526 1.898 0.243 0.821 1.000 0.833 CA 1.249 7 residues pruned to eliminate duplicates Z: 11 10.313 1.861 0.453 0.624 0.700 0.600 CB 1.533 11 residues pruned to eliminate duplicates Z: 17 28.624 2.077 1.030 0.904 0.875 0.562 CB 1.382 18 residues pruned to eliminate duplicates Z: 14 27.824 1.902 1.022 0.851 1.000 0.462 CB 1.485 17 residues pruned to eliminate duplicates Z: 12 15.166 1.832 0.676 0.839 1.000 0.727 CB 1.112 13 residues pruned to eliminate duplicates Z: 14 12.745 1.762 0.334 0.737 0.923 0.615 CB 1.318 12 residues pruned to eliminate duplicates Z: 12 14.981 2.189 0.412 0.591 0.818 0.727 CB 1.637 8 residues pruned to eliminate duplicates Z: 9 14.768 2.046 1.247 0.840 0.875 0.250 CB 0.969 9 residues pruned to eliminate duplicates Z: 17 13.451 1.939 0.239 0.897 0.875 0.875 CB 1.146 17 residues pruned to eliminate duplicates Z: 12 12.657 1.701 0.372 0.797 1.000 0.636 CA 1.261 Z: 8 5.747 1.592 -0.082 0.802 1.000 0.714 CB 1.141 8 residues pruned to eliminate duplicates Z: 18 24.511 2.004 0.424 0.892 1.000 0.471 N 1.497 23 residues pruned to eliminate duplicates Z: 12 22.046 2.075 0.464 0.894 1.000 0.818 CB 1.570 12 residues pruned to eliminate duplicates Z: 7 6.598 1.827 0.253 0.374 1.000 0.500 N 1.346 7 residues pruned to eliminate duplicates Z: 12 17.762 2.041 0.570 0.855 0.909 0.818 CB 1.356 12 residues pruned to eliminate duplicates Z: 8 6.649 1.774 0.060 0.809 0.714 0.714 CA 1.430 8 residues pruned to eliminate duplicates Z: 6 9.131 1.825 0.316 0.562 1.000 1.000 C 1.601 Z: 8 9.333 1.737 0.751 0.745 0.857 0.714 O 1.087 8 residues pruned to eliminate duplicates Z: 12 25.173 2.024 0.756 0.912 0.909 0.909 N 1.664 12 residues pruned to eliminate duplicates Z: 6 7.685 1.259 1.038 0.791 1.000 0.800 CA 1.038 Z: 7 6.792 1.773 0.563 0.744 1.000 0.500 CB 0.804 Z: 7 12.825 2.203 0.100 0.881 1.000 1.000 CB 1.566 7 residues pruned to eliminate duplicates Z: 7 7.974 1.619 0.326 0.880 1.000 1.000 CB 1.099 Z: 7 11.655 1.982 0.455 0.856 0.833 0.667 CA 1.460 7 residues pruned to eliminate duplicates Z: 11 3.853 1.515 0.309 0.280 0.700 0.600 CB 1.125 10 residues pruned to eliminate duplicates Z: 7 10.172 1.891 0.217 0.747 0.833 0.667 CA 1.737 7 residues pruned to eliminate duplicates Z: 7 7.213 1.685 0.259 0.750 1.000 0.500 CB 1.111 Z: 10 5.800 1.851 1.012 0.799 0.556 0.444 CB 0.719 10 residues pruned to eliminate duplicates Z: 13 22.530 2.018 0.588 0.844 0.917 0.750 CB 1.647 13 residues pruned to eliminate duplicates Z: 9 9.425 1.707 0.577 0.676 0.875 0.625 CB 1.203 7 residues pruned to eliminate duplicates Z: 9 7.077 1.690 0.298 0.834 0.750 0.250 N 1.139 9 residues pruned to eliminate duplicates Z: 10 5.293 1.778 0.221 0.311 0.889 0.444 CB 1.127 Z: 13 12.969 1.838 0.438 0.496 0.917 0.583 CA 1.552 13 residues pruned to eliminate duplicates Z: 10 3.698 1.665 -0.109 0.378 0.889 0.667 CB 1.064 10 residues pruned to eliminate duplicates Z: 18 26.302 1.993 0.855 0.859 0.824 0.412 N 1.542 17 residues pruned to eliminate duplicates Z: 21 22.873 1.895 0.613 0.860 1.000 0.750 CB 1.230 21 residues pruned to eliminate duplicates Z: 15 14.085 1.949 0.480 0.900 1.000 0.929 CB 0.932 15 residues pruned to eliminate duplicates Z: 11 16.169 1.767 0.597 0.832 1.000 0.800 CB 1.360 7 residues pruned to eliminate duplicates Z: 19 14.577 1.842 0.332 0.905 0.944 0.833 CB 1.055 18 residues pruned to eliminate duplicates Z: 15 18.852 1.848 0.714 0.834 0.857 0.571 CA 1.391 15 residues pruned to eliminate duplicates Z: 6 10.517 1.749 0.492 0.817 1.000 0.800 N 1.368 6 residues pruned to eliminate duplicates Z: 18 28.448 2.053 0.731 0.859 0.941 0.647 N 1.518 25 residues pruned to eliminate duplicates Z: 6 4.032 1.883 -0.393 0.684 1.000 1.000 CB 1.333 6 residues pruned to eliminate duplicates Z: 8 16.402 2.029 0.675 0.836 1.000 0.571 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 5.095 1.639 0.367 0.397 1.000 0.600 N 1.133 Z: 10 9.311 1.953 0.386 0.537 0.889 0.556 CB 1.244 10 residues pruned to eliminate duplicates Z: 6 9.441 1.850 0.745 0.757 1.000 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 7 2.844 1.649 0.364 0.576 0.833 0.500 CB 0.576 Z: 13 19.920 2.002 0.821 0.820 0.750 0.583 N 1.593 13 residues pruned to eliminate duplicates Z: 6 9.567 1.992 0.562 0.425 1.000 0.800 CB 1.486 7 residues pruned to eliminate duplicates Z: 9 18.137 1.931 1.109 0.803 0.875 0.500 CB 1.381 9 residues pruned to eliminate duplicates Z: 17 26.585 1.991 0.782 0.903 1.000 0.750 CB 1.334 17 residues pruned to eliminate duplicates Z: 15 20.574 1.887 0.862 0.770 0.857 0.500 CA 1.438 13 residues pruned to eliminate duplicates Z: 6 8.106 1.646 0.690 0.483 1.000 0.600 N 1.326 Z: 12 9.585 1.832 0.294 0.538 0.909 0.636 CB 1.292 12 residues pruned to eliminate duplicates Z: 6 4.430 1.748 0.584 0.781 1.000 0.800 CB 0.559 Z: 18 19.634 1.945 0.661 0.894 0.824 0.412 CB 1.285 18 residues pruned to eliminate duplicates Z: 11 8.243 1.649 0.399 0.845 0.900 0.700 CB 0.933 11 residues pruned to eliminate duplicates Z: 7 2.452 1.471 0.182 0.233 0.833 0.333 O 0.942 Z: 6 4.572 1.536 0.367 0.481 1.000 0.800 CA 0.993 Z: 6 3.453 1.757 0.481 0.455 0.800 0.600 CB 0.777 Z: 8 14.671 1.827 0.786 0.840 1.000 0.571 CA 1.268 9 residues pruned to eliminate duplicates Z: 15 7.822 1.625 0.269 0.447 0.929 0.714 CB 1.152 11 residues pruned to eliminate duplicates Z: 21 26.652 1.901 0.831 0.889 0.950 0.550 CB 1.297 17 residues pruned to eliminate duplicates Z: 7 3.166 1.627 0.207 0.391 0.667 0.333 CB 1.108 Z: 9 12.313 1.929 0.405 0.863 1.000 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 9 6.658 1.564 0.323 0.783 0.750 0.625 CA 1.182 9 residues pruned to eliminate duplicates Z: 8 8.211 1.490 1.024 0.694 0.857 0.429 CA 1.005 8 residues pruned to eliminate duplicates Z: 15 19.903 1.898 0.655 0.867 0.857 0.500 CB 1.445 14 residues pruned to eliminate duplicates Z: 6 3.163 1.492 0.146 0.559 0.800 0.800 O 0.976 Z: 12 15.742 1.746 0.935 0.728 0.909 0.727 CB 1.258 12 residues pruned to eliminate duplicates Z: 8 7.891 1.669 0.427 0.855 0.857 0.857 CA 1.078 8 residues pruned to eliminate duplicates Z: 16 22.614 1.952 0.867 0.911 0.933 0.533 CB 1.217 16 residues pruned to eliminate duplicates Z: 6 3.041 1.768 0.332 0.643 0.800 0.800 CB 0.631 Z: 20 22.733 1.873 0.590 0.925 1.000 0.737 CB 1.229 20 residues pruned to eliminate duplicates Z: 7 6.300 1.673 0.659 0.442 0.833 0.333 CA 1.180 7 residues pruned to eliminate duplicates Z: 12 7.065 1.678 0.287 0.631 0.818 0.455 CA 1.066 11 residues pruned to eliminate duplicates Z: 7 17.494 2.063 0.872 0.876 1.000 0.833 CB 1.344 7 residues pruned to eliminate duplicates Z: 12 14.058 1.643 0.761 0.813 1.000 0.636 CA 1.116 12 residues pruned to eliminate duplicates Z: 6 13.567 2.143 0.748 0.646 1.000 1.000 CB 1.413 6 residues pruned to eliminate duplicates Z: 7 3.107 1.653 -0.032 0.543 1.000 0.500 CB 0.760 Z: 12 6.325 1.533 0.352 0.337 0.909 0.455 C 1.209 Z: 11 11.737 1.700 0.468 0.882 0.900 0.700 CB 1.195 12 residues pruned to eliminate duplicates Z: 8 10.604 1.880 0.199 0.624 1.000 0.714 N 1.583 7 residues pruned to eliminate duplicates Z: 8 7.244 1.650 0.546 0.562 1.000 0.286 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 5.056 1.450 0.091 0.835 1.000 0.600 N 1.071 6 1.879 1.253 0.371 0.300 0.600 0.600 N 1.019 ? Z: 7 4.662 1.480 0.292 0.876 1.000 0.667 CB 0.723 Z: 6 2.631 1.420 0.278 0.342 1.000 1.000 N 0.770 6 residues pruned to eliminate duplicates Z: 16 24.353 2.027 0.711 0.894 0.933 0.400 CB 1.393 16 residues pruned to eliminate duplicates Z: 16 16.090 1.778 0.545 0.877 1.000 0.867 CB 1.098 16 residues pruned to eliminate duplicates Z: 9 7.649 1.835 0.699 0.751 0.625 0.375 CA 1.109 9 residues pruned to eliminate duplicates Z: 9 4.178 1.573 0.723 0.359 0.625 0.500 CB 1.015 6 residues pruned to eliminate duplicates Z: 18 30.258 1.945 0.778 0.913 1.000 0.765 CB 1.503 19 residues pruned to eliminate duplicates Z: 9 9.208 1.898 0.349 0.850 1.000 0.875 CB 0.942 9 residues pruned to eliminate duplicates Z: 7 2.071 1.253 0.247 0.249 0.833 0.500 N 0.867 Z: 7 5.428 1.867 0.424 0.690 0.667 0.500 CB 1.051 Z: 7 3.532 1.575 -0.094 0.488 0.833 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 10 18.395 1.980 1.026 0.740 0.778 0.667 CB 1.586 10 residues pruned to eliminate duplicates Z: 7 7.839 1.568 0.676 0.693 1.000 0.667 CB 1.021 7 residues pruned to eliminate duplicates Z: 13 15.186 1.882 0.498 0.851 0.833 0.667 CB 1.382 13 residues pruned to eliminate duplicates 7 1.422 1.131 0.228 0.469 1.000 0.333 CB 0.431 ? Z: 7 18.280 2.077 0.713 0.865 1.000 0.833 CA 1.537 7 residues pruned to eliminate duplicates Z: 7 4.381 1.630 0.145 0.569 0.833 0.500 CB 1.076 Z: 8 14.129 2.177 0.183 0.733 1.000 0.857 CB 1.682 8 residues pruned to eliminate duplicates Z: 8 2.537 1.573 0.184 0.274 0.714 0.571 CB 0.932 Z: 13 11.817 1.677 0.338 0.701 0.917 0.583 CA 1.381 13 residues pruned to eliminate duplicates Z: 6 3.408 1.751 0.470 0.298 0.600 0.600 C 1.236 Z: 7 3.063 1.542 0.881 0.413 0.833 0.333 N 0.567 3 residues pruned to eliminate duplicates Z: 10 10.386 1.985 -0.005 0.890 1.000 1.000 CB 1.261 10 residues pruned to eliminate duplicates 9 1.781 1.368 0.205 0.184 0.625 0.500 N 0.893 ? Z: 9 9.589 1.811 0.537 0.758 0.750 0.500 CA 1.290 9 residues pruned to eliminate duplicates Z: 7 3.514 1.457 0.114 0.362 0.833 0.833 CB 1.231 6 1.562 1.527 0.094 0.188 0.600 0.400 CB 1.012 ? Z: 14 6.354 1.655 0.307 0.384 0.846 0.538 CB 1.089 16 residues pruned to eliminate duplicates 6 1.938 1.252 0.154 0.355 1.000 0.400 O 0.702 ? Z: 12 8.547 2.018 0.181 0.743 0.909 0.636 CB 0.957 12 residues pruned to eliminate duplicates Z: 13 13.741 1.827 0.580 0.691 0.917 0.750 N 1.258 13 residues pruned to eliminate duplicates Z: 6 2.153 1.124 0.547 0.541 0.800 0.400 CB 0.665 Z: 8 4.827 1.732 0.201 0.862 0.857 0.714 CB 0.751 8 residues pruned to eliminate duplicates Z: 7 3.436 1.301 0.656 0.359 0.833 0.333 CB 0.910 Z: 6 3.291 1.742 0.638 0.316 0.600 0.600 CB 1.053 Z: 6 5.806 1.629 0.198 0.628 1.000 0.800 N 1.179 Z: 6 3.007 1.644 0.252 0.393 0.800 0.600 CB 0.914 6 residues pruned to eliminate duplicates Z: 8 8.419 1.753 0.582 0.572 0.857 0.714 CA 1.248 7 residues pruned to eliminate duplicates 6 1.401 1.264 -0.188 0.298 0.800 0.400 N 0.956 ? Z: 12 15.690 1.949 0.816 0.687 0.818 0.545 CB 1.376 12 residues pruned to eliminate duplicates Z: 11 8.196 1.741 0.388 0.530 0.800 0.700 CA 1.302 11 residues pruned to eliminate duplicates Z: 6 3.071 1.530 0.291 0.411 0.800 0.600 N 0.954 Z: 8 2.953 1.759 -0.265 0.506 0.857 0.429 CB 1.001 7 residues pruned to eliminate duplicates Z: 7 3.423 1.390 0.056 0.385 1.000 1.000 O 1.075 6 residues pruned to eliminate duplicates Z: 10 4.106 1.706 0.253 0.316 0.667 0.333 N 1.177 Z: 7 10.302 1.658 0.469 0.835 1.000 0.833 CA 1.293 6 residues pruned to eliminate duplicates Z: 15 10.420 1.665 0.429 0.869 0.929 0.857 CB 0.920 12 residues pruned to eliminate duplicates Z: 8 2.330 1.595 0.069 0.222 0.857 0.286 CB 0.835 Z: 11 8.339 1.706 1.104 0.343 0.700 0.600 N 1.245 Z: 10 8.717 1.520 0.250 0.804 0.889 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 6 3.960 1.399 0.196 0.582 1.000 1.000 CA 0.979 Z: 6 2.730 1.323 0.544 0.351 0.800 0.400 CA 0.878 Z: 9 14.041 1.941 0.646 0.862 0.875 0.625 N 1.304 9 residues pruned to eliminate duplicates Z: 13 6.988 1.726 0.283 0.523 0.917 0.250 CB 0.972 15 residues pruned to eliminate duplicates 6 1.583 1.308 0.436 0.347 0.600 0.400 N 0.742 ? Z: 6 2.958 1.532 0.608 0.265 0.600 0.200 N 1.169 Z: 14 3.491 1.540 0.541 0.183 0.769 0.231 CB 0.777 Z: 10 7.956 1.598 0.435 0.734 0.778 0.556 CB 1.205 10 residues pruned to eliminate duplicates Z: 13 3.049 1.421 0.544 0.334 0.583 0.250 CB 0.824 Z: 6 2.961 1.553 1.018 0.478 0.600 0.600 N 0.720 Z: 6 2.573 1.176 0.308 0.543 1.000 0.800 CB 0.717 Z: 6 2.065 1.545 -0.226 0.407 0.800 0.400 CB 1.065 Z: 8 5.052 1.582 0.583 0.330 0.857 0.571 CB 1.072 Z: 13 11.096 1.672 0.518 0.765 0.833 0.667 N 1.197 13 residues pruned to eliminate duplicates Z: 12 13.079 1.743 0.561 0.741 0.909 0.545 N 1.285 12 residues pruned to eliminate duplicates Z: 7 2.072 1.336 0.060 0.477 0.833 0.500 N 0.734 Z: 6 2.684 1.180 0.190 0.507 1.000 0.600 N 0.849 6 1.130 1.210 0.022 0.370 1.000 0.600 CB 0.469 ? Z: 12 4.483 1.402 0.677 0.256 0.818 0.273 CB 0.929 Z: 6 3.782 1.658 0.734 0.334 0.600 0.400 CA 1.175 Z: 12 4.403 1.580 0.377 0.244 0.818 0.636 CB 1.003 Z: 16 14.262 1.999 0.164 0.919 1.000 0.867 CB 1.115 16 residues pruned to eliminate duplicates Z: 11 13.222 1.858 0.347 0.852 1.000 1.000 CB 1.235 12 residues pruned to eliminate duplicates Z: 8 4.577 1.238 0.644 0.358 1.000 0.429 N 0.990 Z: 13 14.226 1.838 0.457 0.911 0.917 0.750 CB 1.186 13 residues pruned to eliminate duplicates Z: 20 10.179 1.785 0.433 0.421 0.789 0.474 CB 1.255 20 residues pruned to eliminate duplicates Z: 6 2.091 1.177 0.415 0.359 1.000 0.600 O 0.654 Z: 6 2.337 1.429 0.852 0.294 0.600 0.400 N 0.829 Z: 7 5.356 1.688 0.245 0.543 0.667 0.333 N 1.495 Z: 11 3.405 1.755 0.146 0.182 0.900 0.100 CB 0.872 8 residues pruned to eliminate duplicates Z: 18 28.163 2.008 0.834 0.905 1.000 0.529 CB 1.320 22 residues pruned to eliminate duplicates Z: 13 20.904 1.774 1.014 0.848 1.000 0.667 CB 1.253 17 residues pruned to eliminate duplicates Z: 8 5.541 1.705 0.727 0.769 0.857 0.714 CB 0.654 Z: 17 12.640 1.849 0.632 0.356 0.938 0.562 CB 1.305 17 residues pruned to eliminate duplicates Z: 10 9.311 1.798 0.261 0.564 0.889 0.778 CA 1.447 10 residues pruned to eliminate duplicates Z: 8 4.435 1.350 0.569 0.329 0.857 0.286 CB 1.113 Z: 9 4.320 1.323 0.862 0.183 1.000 0.500 N 0.908 Z: 7 3.717 1.534 0.231 0.532 1.000 0.333 CB 0.779 Z: 9 3.776 1.425 0.436 0.410 0.750 0.625 CB 0.956 Z: 6 6.404 1.563 1.137 0.613 0.800 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 7 3.099 1.826 0.358 0.098 0.667 0.500 CB 1.280 Z: 10 2.520 1.440 0.159 0.290 0.667 0.444 O 0.956 10 residues pruned to eliminate duplicates Z: 6 3.168 1.209 0.265 0.628 1.000 0.800 O 0.821 Z: 11 11.800 1.988 0.554 0.852 0.800 0.600 CB 1.117 11 residues pruned to eliminate duplicates 8 1.911 1.285 0.373 0.213 0.714 0.286 CB 0.804 ? Z: 10 8.887 1.844 0.323 0.742 0.778 0.667 CB 1.257 9 residues pruned to eliminate duplicates Z: 14 25.833 2.008 0.778 0.876 1.000 0.538 CB 1.459 12 residues pruned to eliminate duplicates 6 1.588 1.454 -0.123 0.517 1.000 0.400 CB 0.548 ? Z: 8 3.158 1.267 0.506 0.490 0.714 0.286 CA 0.885 Z: 10 14.511 1.947 0.912 0.776 0.889 0.444 CB 1.145 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.716 1.603 0.779 0.294 0.600 0.400 CB 1.223 Z: 6 4.089 1.646 0.312 0.428 0.800 0.600 CB 1.140 4 residues pruned to eliminate duplicates Z: 6 6.252 1.363 0.898 0.451 1.000 0.800 O 1.137 7 residues pruned to eliminate duplicates Z: 6 4.029 1.355 0.560 0.475 1.000 0.400 CB 0.874 Z: 7 12.892 1.969 0.663 0.732 1.000 0.667 CA 1.305 20 residues pruned to eliminate duplicates Z: 9 11.607 1.835 0.466 0.877 1.000 0.750 CA 1.108 9 residues pruned to eliminate duplicates Z: 8 12.597 2.020 0.384 0.857 1.000 0.857 CA 1.256 8 residues pruned to eliminate duplicates Z: 11 11.142 1.855 0.494 0.614 0.900 0.700 CB 1.268 11 residues pruned to eliminate duplicates Z: 8 16.156 2.105 0.371 0.880 1.000 0.714 CA 1.533 8 residues pruned to eliminate duplicates Z: 9 13.669 1.905 0.687 0.759 1.000 0.500 CB 1.194 9 residues pruned to eliminate duplicates Z: 13 12.327 1.859 0.453 0.505 0.833 0.667 N 1.572 13 residues pruned to eliminate duplicates Z: 11 7.330 1.824 0.284 0.531 0.700 0.500 CA 1.371 11 residues pruned to eliminate duplicates Z: 9 11.529 2.084 0.208 0.520 0.875 0.500 CB 1.814 9 residues pruned to eliminate duplicates Z: 10 7.165 1.926 0.222 0.503 0.667 0.444 N 1.518 10 residues pruned to eliminate duplicates Z: 10 11.036 2.040 0.210 0.537 0.889 0.556 CB 1.616 10 residues pruned to eliminate duplicates Z: 14 6.601 1.798 0.059 0.427 0.769 0.615 CB 1.347 14 residues pruned to eliminate duplicates Z: 7 2.392 1.283 0.226 0.316 0.833 0.333 CB 0.913 Z: 19 9.443 1.705 0.366 0.677 0.778 0.556 CB 1.044 23 residues pruned to eliminate duplicates Z: 6 5.819 1.686 0.491 0.724 1.000 0.400 CB 0.846 6 residues pruned to eliminate duplicates Z: 6 5.170 1.712 0.447 0.668 1.000 0.200 CB 0.800 6 residues pruned to eliminate duplicates Z: 7 2.934 1.668 0.312 0.677 0.833 0.500 CB 0.558 7 residues pruned to eliminate duplicates Z: 13 12.796 1.952 0.315 0.693 0.917 0.583 CB 1.316 12 residues pruned to eliminate duplicates Z: 15 21.983 2.072 0.380 0.917 0.929 0.857 CB 1.562 15 residues pruned to eliminate duplicates Z: 12 11.755 1.996 0.664 0.705 0.727 0.455 CB 1.218 12 residues pruned to eliminate duplicates Z: 13 13.334 1.923 0.625 0.705 0.833 0.250 CB 1.227 13 residues pruned to eliminate duplicates Z: 11 19.981 2.133 0.655 0.799 1.000 0.600 CB 1.377 11 residues pruned to eliminate duplicates Z: 14 12.202 1.943 0.609 0.627 0.846 0.154 CB 1.135 15 residues pruned to eliminate duplicates Z: 13 20.868 1.783 0.959 0.856 1.000 0.417 CB 1.272 13 residues pruned to eliminate duplicates Z: 17 28.505 2.028 0.788 0.804 0.938 0.625 CB 1.608 21 residues pruned to eliminate duplicates Z: 15 30.433 2.173 0.710 0.932 0.929 0.571 CB 1.647 15 residues pruned to eliminate duplicates Z: 17 30.814 2.113 0.728 0.905 1.000 0.750 CB 1.501 17 residues pruned to eliminate duplicates Z: 17 31.956 2.058 0.843 0.934 1.000 0.562 CB 1.469 18 residues pruned to eliminate duplicates Z: 16 36.272 2.159 0.908 0.933 1.000 0.600 N 1.587 15 residues pruned to eliminate duplicates Z: 20 31.330 2.004 0.850 0.916 1.000 0.684 CB 1.369 17 residues pruned to eliminate duplicates Z: 19 33.964 2.028 0.936 0.914 1.000 0.722 CB 1.442 19 residues pruned to eliminate duplicates Z: 19 29.290 1.960 0.897 0.889 0.944 0.722 CB 1.415 19 residues pruned to eliminate duplicates Z: 20 26.590 1.915 0.850 0.894 0.947 0.316 CB 1.304 20 residues pruned to eliminate duplicates Z: 20 26.831 2.010 0.710 0.871 0.895 0.526 CB 1.460 20 residues pruned to eliminate duplicates Z: 20 29.008 2.013 0.716 0.874 0.947 0.526 CB 1.480 20 residues pruned to eliminate duplicates Z: 20 27.330 2.005 0.764 0.840 0.947 0.632 CB 1.397 20 residues pruned to eliminate duplicates Z: 11 13.972 1.888 1.080 0.707 0.900 0.300 CB 1.036 11 residues pruned to eliminate duplicates Z: 12 13.108 1.908 0.787 0.706 1.000 0.545 CB 0.961 15 residues pruned to eliminate duplicates Z: 11 19.175 1.890 0.957 0.827 1.000 0.600 CB 1.235 11 residues pruned to eliminate duplicates Z: 11 16.160 1.902 0.909 0.694 1.000 0.400 CB 1.178 11 residues pruned to eliminate duplicates Z: 11 13.317 1.843 1.079 0.701 0.900 0.600 CB 1.017 11 residues pruned to eliminate duplicates Z: 11 13.040 1.924 1.103 0.708 0.800 0.300 CB 1.054 11 residues pruned to eliminate duplicates Z: 11 13.028 1.873 1.123 0.689 0.900 0.500 CB 0.969 11 residues pruned to eliminate duplicates Z: 11 9.474 2.010 0.161 0.775 0.900 0.800 CB 1.118 10 residues pruned to eliminate duplicates Z: 11 11.947 1.981 0.381 0.850 1.000 0.800 CB 1.023 11 residues pruned to eliminate duplicates Z: 9 11.201 2.149 0.166 0.861 0.875 0.750 CB 1.328 9 residues pruned to eliminate duplicates Z: 10 8.206 1.938 0.129 0.794 0.889 0.778 CB 1.087 10 residues pruned to eliminate duplicates Z: 16 7.599 1.812 0.189 0.531 0.800 0.600 CB 1.104 16 residues pruned to eliminate duplicates Z: 9 10.776 2.058 0.118 0.661 0.875 0.750 CA 1.630 9 residues pruned to eliminate duplicates Z: 8 13.252 2.194 0.275 0.723 0.857 0.714 N 1.708 8 residues pruned to eliminate duplicates Z: 12 13.201 1.957 0.359 0.743 1.000 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 6 5.755 1.754 0.693 0.405 0.800 0.400 CB 1.197 6 residues pruned to eliminate duplicates Z: 11 10.434 1.863 0.538 0.765 0.800 0.400 CB 1.137 11 residues pruned to eliminate duplicates Z: 20 25.627 2.043 0.511 0.785 1.000 0.737 CB 1.482 23 residues pruned to eliminate duplicates Z: 13 22.888 2.035 0.488 0.853 1.000 0.667 N 1.614 13 residues pruned to eliminate duplicates Z: 21 21.339 2.029 0.515 0.715 0.950 0.700 CB 1.345 21 residues pruned to eliminate duplicates Z: 18 18.850 1.978 0.421 0.686 0.882 0.647 CB 1.554 18 residues pruned to eliminate duplicates Z: 19 17.577 1.896 0.581 0.623 0.889 0.722 CA 1.384 19 residues pruned to eliminate duplicates Z: 18 21.849 1.963 0.557 0.696 0.941 0.529 CB 1.540 18 residues pruned to eliminate duplicates Z: 17 23.909 2.032 0.573 0.812 0.938 0.500 CA 1.521 17 residues pruned to eliminate duplicates Z: 19 19.692 1.924 0.661 0.669 0.889 0.444 CB 1.398 19 residues pruned to eliminate duplicates Z: 22 20.275 2.016 0.408 0.702 0.905 0.619 CB 1.433 22 residues pruned to eliminate duplicates Z: 21 20.636 2.008 0.494 0.752 0.850 0.500 CB 1.445 21 residues pruned to eliminate duplicates Z: 18 7.097 1.730 0.644 0.322 0.647 0.412 CB 1.138 18 residues pruned to eliminate duplicates Z: 7 7.468 1.837 0.395 0.577 0.833 0.833 CB 1.325 7 residues pruned to eliminate duplicates Z: 16 8.308 1.793 0.509 0.518 0.733 0.267 CB 1.063 16 residues pruned to eliminate duplicates Z: 15 8.831 1.765 0.359 0.503 0.786 0.286 CB 1.249 15 residues pruned to eliminate duplicates Z: 19 8.862 1.709 0.422 0.398 0.833 0.222 CB 1.148 16 residues pruned to eliminate duplicates Z: 19 12.908 1.843 0.350 0.589 0.833 0.333 CB 1.348 19 residues pruned to eliminate duplicates Z: 13 6.544 1.771 0.086 0.530 0.750 0.250 CB 1.272 13 residues pruned to eliminate duplicates Z: 10 5.338 1.724 0.099 0.357 1.000 0.222 CB 1.096 22 residues pruned to eliminate duplicates Z: 7 9.868 1.743 0.327 0.826 1.000 0.833 CA 1.313 7 residues pruned to eliminate duplicates Z: 9 10.278 1.816 0.751 0.719 0.875 0.500 CB 1.071 10 residues pruned to eliminate duplicates Z: 7 11.944 1.758 0.543 0.865 1.000 0.667 N 1.318 7 residues pruned to eliminate duplicates Z: 11 13.986 1.753 0.797 0.612 1.000 0.600 CA 1.262 20 residues pruned to eliminate duplicates Z: 9 13.766 1.603 1.110 0.844 1.000 0.750 CB 1.070 9 residues pruned to eliminate duplicates Z: 11 12.266 1.742 0.721 0.624 0.900 0.600 CA 1.279 11 residues pruned to eliminate duplicates Z: 10 14.251 1.770 0.837 0.624 1.000 0.556 CA 1.299 10 residues pruned to eliminate duplicates Z: 11 13.532 1.711 0.872 0.606 1.000 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 6 9.123 1.709 0.771 0.595 1.000 0.400 CB 1.231 Z: 19 13.775 1.605 0.816 0.682 0.889 0.278 N 1.060 20 residues pruned to eliminate duplicates Z: 13 12.433 1.731 0.409 0.643 1.000 0.667 CB 1.288 13 residues pruned to eliminate duplicates Z: 17 12.351 1.792 0.634 0.487 0.812 0.438 N 1.315 17 residues pruned to eliminate duplicates Z: 17 9.984 1.669 0.614 0.469 0.875 0.562 CB 1.093 17 residues pruned to eliminate duplicates Z: 19 8.933 1.718 0.654 0.548 0.722 0.444 CB 0.980 19 residues pruned to eliminate duplicates Z: 15 9.369 1.838 0.547 0.475 0.714 0.429 N 1.264 15 residues pruned to eliminate duplicates Z: 18 11.338 1.738 0.469 0.506 0.882 0.412 CB 1.213 18 residues pruned to eliminate duplicates Z: 12 9.520 1.748 0.647 0.537 0.818 0.545 CB 1.175 12 residues pruned to eliminate duplicates Z: 18 10.006 1.843 0.660 0.516 0.706 0.294 CB 1.106 18 residues pruned to eliminate duplicates Z: 13 10.401 1.741 0.779 0.545 0.750 0.167 CA 1.237 13 residues pruned to eliminate duplicates Z: 26 12.612 1.764 0.693 0.525 0.760 0.360 CB 1.084 35 residues pruned to eliminate duplicates Z: 20 17.052 1.801 0.609 0.641 0.895 0.421 CA 1.322 20 residues pruned to eliminate duplicates Z: 13 17.346 1.862 0.817 0.656 0.917 0.750 CA 1.397 13 residues pruned to eliminate duplicates Z: 9 15.854 1.880 1.070 0.714 0.875 0.500 N 1.356 9 residues pruned to eliminate duplicates Z: 25 18.988 1.779 0.806 0.560 0.833 0.458 CA 1.365 25 residues pruned to eliminate duplicates Z: 12 14.110 1.901 0.750 0.642 0.727 0.636 CA 1.540 12 residues pruned to eliminate duplicates Z: 24 14.165 1.797 0.595 0.601 0.739 0.348 CB 1.266 24 residues pruned to eliminate duplicates Z: 22 20.284 1.819 0.855 0.639 0.857 0.667 CA 1.344 22 residues pruned to eliminate duplicates Z: 14 10.466 1.550 0.457 0.665 0.923 0.538 CA 1.195 14 residues pruned to eliminate duplicates Z: 10 7.974 1.854 0.254 0.680 0.667 0.222 CB 1.453 10 residues pruned to eliminate duplicates Z: 8 8.336 1.869 0.096 0.736 1.000 0.857 CA 1.245 8 residues pruned to eliminate duplicates Z: 16 12.599 1.780 0.658 0.558 0.800 0.400 CB 1.302 13 residues pruned to eliminate duplicates Z: 11 12.511 1.924 0.313 0.722 0.900 0.500 CA 1.425 17 residues pruned to eliminate duplicates Z: 11 13.926 1.926 0.479 0.697 0.900 0.600 CA 1.435 11 residues pruned to eliminate duplicates Z: 10 13.652 1.894 0.558 0.553 0.889 0.556 C 1.648 10 residues pruned to eliminate duplicates Z: 9 9.560 1.961 0.118 0.576 1.000 0.750 CA 1.433 9 residues pruned to eliminate duplicates Z: 8 7.837 1.974 0.333 0.350 0.857 0.429 CB 1.546 8 residues pruned to eliminate duplicates Z: 8 8.574 1.915 0.240 0.592 0.857 0.714 CA 1.458 8 residues pruned to eliminate duplicates Z: 10 9.222 1.729 0.486 0.469 1.000 0.667 N 1.234 10 residues pruned to eliminate duplicates Z: 12 6.223 1.749 0.172 0.359 0.909 0.455 CB 1.172 12 residues pruned to eliminate duplicates Z: 20 14.649 1.923 0.538 0.493 0.947 0.526 CB 1.208 32 residues pruned to eliminate duplicates Z: 11 16.690 2.018 0.710 0.663 0.800 0.500 CB 1.644 11 residues pruned to eliminate duplicates Z: 26 13.083 1.927 0.282 0.510 0.800 0.640 CB 1.311 26 residues pruned to eliminate duplicates Z: 10 14.946 2.250 0.434 0.697 0.889 0.778 CB 1.452 10 residues pruned to eliminate duplicates Z: 13 10.582 2.026 0.392 0.615 0.833 0.583 CB 1.165 13 residues pruned to eliminate duplicates Z: 11 9.418 2.156 0.317 0.617 0.800 0.700 CB 1.173 11 residues pruned to eliminate duplicates Z: 13 11.728 1.914 0.820 0.552 0.833 0.583 CB 1.109 13 residues pruned to eliminate duplicates Z: 10 8.843 2.037 0.379 0.703 0.778 0.667 CB 1.122 10 residues pruned to eliminate duplicates Z: 11 17.697 2.032 0.778 0.618 0.800 0.700 CB 1.732 11 residues pruned to eliminate duplicates Z: 14 16.824 1.999 0.802 0.515 0.923 0.692 CB 1.382 14 residues pruned to eliminate duplicates Z: 19 25.706 1.982 0.761 0.806 0.944 0.556 N 1.407 18 residues pruned to eliminate duplicates Z: 19 34.206 1.972 0.871 0.896 1.000 0.611 CA 1.565 19 residues pruned to eliminate duplicates Z: 18 31.256 2.042 0.862 0.891 0.941 0.706 N 1.524 18 residues pruned to eliminate duplicates Z: 18 11.232 1.732 0.539 0.479 0.882 0.353 N 1.183 18 residues pruned to eliminate duplicates Z: 19 20.286 1.998 0.492 0.784 0.833 0.500 N 1.499 19 residues pruned to eliminate duplicates Z: 7 8.988 1.976 0.162 0.711 0.833 0.833 N 1.584 7 residues pruned to eliminate duplicates Z: 18 18.554 1.957 0.428 0.793 0.882 0.412 CB 1.411 18 residues pruned to eliminate duplicates Z: 8 10.699 1.860 0.581 0.717 0.857 0.571 CA 1.319 8 residues pruned to eliminate duplicates Z: 10 15.323 1.934 0.493 0.774 1.000 0.667 CB 1.389 9 residues pruned to eliminate duplicates Z: 6 2.881 1.512 0.283 0.341 0.800 0.600 CA 0.987 Z: 6 2.841 1.831 0.588 0.253 0.400 0.200 N 1.451 Z: 12 21.063 1.962 0.824 0.718 1.000 0.636 CB 1.457 24 residues pruned to eliminate duplicates Z: 11 16.747 1.858 0.564 0.799 1.000 0.700 CA 1.403 11 residues pruned to eliminate duplicates Z: 17 10.911 2.024 0.551 0.449 0.750 0.438 CB 1.221 23 residues pruned to eliminate duplicates Z: 22 10.677 1.822 0.584 0.344 0.810 0.429 CB 1.181 18 residues pruned to eliminate duplicates Z: 8 11.151 1.863 0.697 0.883 0.857 0.571 CA 1.125 8 residues pruned to eliminate duplicates Z: 17 13.285 1.920 0.499 0.495 0.875 0.625 CB 1.326 20 residues pruned to eliminate duplicates Z: 10 15.160 1.822 0.686 0.877 1.000 0.889 CA 1.194 10 residues pruned to eliminate duplicates Z: 16 17.379 1.972 0.460 0.584 0.933 0.667 CB 1.540 16 residues pruned to eliminate duplicates Z: 16 17.295 1.987 0.641 0.546 0.933 0.533 CB 1.403 16 residues pruned to eliminate duplicates Z: 11 15.056 1.758 0.611 0.841 1.000 0.500 CA 1.254 11 residues pruned to eliminate duplicates Z: 10 2.914 1.425 0.613 0.402 0.778 0.222 CB 0.602 7 residues pruned to eliminate duplicates Z: 12 16.245 1.678 0.692 0.819 1.000 0.727 CA 1.309 14 residues pruned to eliminate duplicates Z: 15 10.819 1.837 0.383 0.666 0.929 0.571 CB 1.051 11 residues pruned to eliminate duplicates Z: 10 10.990 1.749 0.479 0.599 1.000 0.333 N 1.288 10 residues pruned to eliminate duplicates Z: 17 6.152 1.760 0.267 0.300 0.875 0.312 N 0.986 17 residues pruned to eliminate duplicates Z: 18 9.842 1.892 0.198 0.378 0.882 0.412 CB 1.359 17 residues pruned to eliminate duplicates Z: 11 11.141 1.816 0.376 0.824 0.900 0.500 CB 1.183 11 residues pruned to eliminate duplicates Z: 18 9.033 1.783 0.394 0.405 0.824 0.529 CB 1.182 18 residues pruned to eliminate duplicates Z: 17 9.753 1.761 0.416 0.428 0.938 0.562 CA 1.124 17 residues pruned to eliminate duplicates Z: 8 6.364 1.725 0.725 0.607 0.857 0.571 CB 0.852 8 residues pruned to eliminate duplicates Z: 9 10.718 1.769 0.407 0.761 1.000 1.000 CA 1.207 9 residues pruned to eliminate duplicates Z: 15 16.946 2.036 0.562 0.800 1.000 0.929 CB 1.096 15 residues pruned to eliminate duplicates Z: 22 18.163 1.941 0.583 0.615 0.952 0.619 CA 1.215 22 residues pruned to eliminate duplicates Z: 13 11.713 2.061 0.412 0.787 0.917 0.667 CB 0.985 13 residues pruned to eliminate duplicates Z: 11 12.487 2.095 0.524 0.762 1.000 0.700 CB 0.980 11 residues pruned to eliminate duplicates Z: 19 14.754 1.879 0.545 0.735 1.000 0.833 CB 0.970 19 residues pruned to eliminate duplicates Z: 11 8.901 2.032 0.354 0.788 0.900 0.600 CB 0.883 11 residues pruned to eliminate duplicates Z: 15 13.048 1.938 0.585 0.767 1.000 0.714 CB 0.896 15 residues pruned to eliminate duplicates Z: 17 14.849 1.894 0.854 0.879 0.938 0.750 CB 0.818 16 residues pruned to eliminate duplicates Z: 18 17.296 1.925 0.701 0.843 1.000 0.471 CB 0.954 17 residues pruned to eliminate duplicates Z: 18 18.478 1.844 0.780 0.917 1.000 0.706 CB 0.963 18 residues pruned to eliminate duplicates Z: 8 3.628 1.553 0.453 0.232 0.714 0.143 CA 1.162 6 residues pruned to eliminate duplicates 6 1.578 1.633 0.433 0.109 0.600 0.200 CB 0.825 ? Z: 8 4.599 1.783 0.138 0.285 0.857 0.143 CB 1.273 5 residues pruned to eliminate duplicates Z: 6 3.926 1.769 0.230 0.250 0.800 0.400 CB 1.346 6 residues pruned to eliminate duplicates Z: 7 6.371 1.994 0.162 0.273 0.833 0.333 O 1.742 7 residues pruned to eliminate duplicates Z: 8 3.264 1.938 -0.189 0.272 0.857 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 4.509 1.897 0.021 0.230 0.857 0.571 N 1.407 8 residues pruned to eliminate duplicates Z: 16 11.133 2.009 0.407 0.465 0.733 0.533 CB 1.437 16 residues pruned to eliminate duplicates Z: 16 11.839 1.988 0.299 0.470 0.800 0.600 CB 1.526 16 residues pruned to eliminate duplicates Z: 17 12.234 1.888 0.384 0.405 0.875 0.312 CA 1.478 17 residues pruned to eliminate duplicates Z: 21 17.390 2.114 0.507 0.575 0.800 0.500 CB 1.419 24 residues pruned to eliminate duplicates Z: 10 14.942 1.921 0.708 0.761 1.000 0.444 CB 1.204 10 residues pruned to eliminate duplicates Z: 26 14.268 1.994 0.464 0.434 0.760 0.440 CB 1.376 26 residues pruned to eliminate duplicates Z: 24 18.157 2.063 0.481 0.559 0.870 0.391 CB 1.345 24 residues pruned to eliminate duplicates Z: 22 19.805 2.053 0.586 0.487 0.952 0.381 CB 1.412 16 residues pruned to eliminate duplicates Z: 11 24.949 2.188 0.890 0.819 1.000 0.400 CB 1.446 11 residues pruned to eliminate duplicates Z: 22 11.677 1.993 0.449 0.435 0.667 0.524 CB 1.416 22 residues pruned to eliminate duplicates Z: 24 14.516 2.012 0.468 0.485 0.696 0.522 CB 1.496 24 residues pruned to eliminate duplicates Z: 22 15.067 2.069 0.445 0.549 0.762 0.524 CB 1.375 22 residues pruned to eliminate duplicates Z: 24 15.376 2.049 0.471 0.476 0.783 0.478 CB 1.393 24 residues pruned to eliminate duplicates Z: 22 20.135 2.036 0.544 0.578 0.810 0.381 CB 1.601 22 residues pruned to eliminate duplicates Z: 26 18.495 2.031 0.468 0.517 0.800 0.400 CB 1.525 26 residues pruned to eliminate duplicates Z: 6 10.936 1.991 0.430 0.588 1.000 0.800 CB 1.579 Z: 7 4.315 1.438 0.345 0.491 1.000 0.667 C 0.919 5 residues pruned to eliminate duplicates Z: 6 6.062 1.719 0.526 0.375 1.000 0.800 CA 1.181 7 residues pruned to eliminate duplicates Z: 7 6.339 1.659 0.590 0.386 1.000 0.667 CA 1.107 7 residues pruned to eliminate duplicates 278 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 6 D: 6 E: 8 F: 7 G: 6 H: 8 I: 20 J: 12 K: 11 L: 23 M: 11 N: 22 O: 10 P: 28 Q: 17 R: 25 S: 23 T: 10 U: 7 CC for partial structure against native data = 22.94 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.455, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3284 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 596 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 17.379 2.094 0.622 0.803 0.857 0.571 CB 1.732 B: 8 13.056 2.109 0.428 0.804 0.714 0.571 N 1.758 8 residues pruned to eliminate duplicates C: 15 15.292 1.854 0.604 0.749 0.857 0.643 CA 1.284 D: 11 16.586 2.016 0.409 0.911 1.000 0.800 N 1.308 9 residues pruned to eliminate duplicates E: 8 12.613 1.984 0.341 0.869 0.857 0.714 CB 1.527 F: 7 7.759 1.863 0.570 0.541 0.667 0.667 CB 1.560 G: 8 5.062 1.707 0.483 0.574 0.714 0.571 CB 0.985 7 residues pruned to eliminate duplicates H: 8 14.081 2.038 0.586 0.835 1.000 0.714 CB 1.233 I: 8 11.844 2.054 0.391 0.814 1.000 0.714 CB 1.192 8 residues pruned to eliminate duplicates J: 15 8.978 1.759 0.363 0.437 0.857 0.500 CB 1.247 K: 19 9.633 1.951 0.618 0.471 0.556 0.500 CB 1.334 21 residues pruned to eliminate duplicates L: 8 11.782 1.931 0.233 0.892 1.000 0.857 N 1.344 8 residues pruned to eliminate duplicates M: 11 12.122 2.048 0.258 0.898 1.000 0.800 CB 1.064 8 residues pruned to eliminate duplicates N: 11 13.171 2.052 0.477 0.610 0.800 0.600 CB 1.549 11 residues pruned to eliminate duplicates O: 6 5.701 1.850 0.386 0.677 0.800 0.800 CB 1.056 6 residues pruned to eliminate duplicates P: 11 12.215 2.053 0.290 0.864 1.000 0.800 CB 1.069 11 residues pruned to eliminate duplicates Q: 15 27.654 2.047 0.922 0.932 1.000 0.786 N 1.312 9 residues pruned to eliminate duplicates R: 6 9.413 2.087 0.345 0.828 0.800 0.600 N 1.412 6 residues pruned to eliminate duplicates S: 12 13.444 1.918 0.407 0.770 1.000 0.727 CB 1.182 12 residues pruned to eliminate duplicates T: 12 19.401 1.885 0.979 0.856 1.000 0.636 CB 1.157 U: 11 15.061 1.975 0.852 0.799 0.900 0.400 CB 1.114 11 residues pruned to eliminate duplicates V: 11 16.630 1.807 0.415 0.859 1.000 0.900 CA 1.513 W: 19 29.229 2.030 0.667 0.876 1.000 0.556 CB 1.480 X: 12 13.371 2.035 0.251 0.774 0.909 0.636 CA 1.367 12 residues pruned to eliminate duplicates Y: 14 23.844 1.998 0.680 0.900 1.000 0.923 CB 1.407 14 residues pruned to eliminate duplicates Z: 11 19.905 2.146 0.600 0.909 1.000 0.800 CB 1.301 11 residues pruned to eliminate duplicates Z: 15 17.546 1.952 0.802 0.894 1.000 0.714 CB 0.956 Z: 17 29.365 2.018 0.872 0.918 1.000 0.250 CB 1.370 18 residues pruned to eliminate duplicates Z: 12 15.899 1.979 0.578 0.857 0.909 0.545 CB 1.245 12 residues pruned to eliminate duplicates Z: 16 24.123 2.024 0.526 0.889 0.933 0.733 CB 1.555 16 residues pruned to eliminate duplicates Z: 15 18.364 1.909 0.598 0.832 0.929 0.643 CA 1.300 Z: 8 3.816 1.554 0.052 0.481 0.714 0.429 O 1.259 Z: 7 4.239 1.678 0.100 0.427 1.000 0.667 CB 1.012 Z: 11 8.137 1.634 0.206 0.846 1.000 0.900 CA 0.970 11 residues pruned to eliminate duplicates Z: 10 12.982 1.861 0.539 0.860 1.000 0.889 CB 1.111 10 residues pruned to eliminate duplicates Z: 9 18.727 2.050 0.484 0.919 1.000 0.750 CB 1.533 9 residues pruned to eliminate duplicates Z: 13 25.051 2.056 0.917 0.827 0.917 0.667 CB 1.508 13 residues pruned to eliminate duplicates Z: 9 8.289 1.789 0.902 0.606 0.750 0.500 CB 1.038 Z: 11 18.198 2.009 0.468 0.861 0.900 0.500 CA 1.593 11 residues pruned to eliminate duplicates Z: 12 15.328 2.031 0.329 0.839 0.818 0.636 CB 1.562 11 residues pruned to eliminate duplicates Z: 8 6.237 1.743 0.304 0.678 1.000 0.714 CB 0.880 Z: 7 4.706 1.764 0.003 0.604 0.833 0.333 CA 1.180 7 residues pruned to eliminate duplicates Z: 20 13.286 1.739 0.641 0.670 0.895 0.579 CB 1.020 8 residues pruned to eliminate duplicates Z: 7 10.461 1.747 0.357 0.811 1.000 0.667 CA 1.374 Z: 7 9.006 1.709 0.572 0.766 1.000 0.500 CB 1.082 Z: 8 12.976 1.913 0.605 0.757 0.857 0.571 CB 1.482 8 residues pruned to eliminate duplicates Z: 6 4.428 1.574 0.451 0.587 0.800 0.600 CB 0.997 Z: 7 7.657 1.608 0.315 0.786 1.000 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 8 14.268 2.064 0.485 0.851 1.000 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 16 14.633 1.792 0.335 0.857 1.000 0.800 CB 1.163 14 residues pruned to eliminate duplicates Z: 14 16.477 1.904 0.449 0.900 1.000 0.769 CA 1.183 14 residues pruned to eliminate duplicates Z: 18 23.646 1.893 0.698 0.838 0.882 0.647 CB 1.511 18 residues pruned to eliminate duplicates Z: 11 14.323 1.925 0.495 0.833 0.800 0.800 CB 1.476 11 residues pruned to eliminate duplicates Z: 17 15.403 1.823 0.744 0.878 1.000 0.938 CB 0.879 18 residues pruned to eliminate duplicates Z: 11 10.569 1.998 -0.015 0.897 1.000 1.000 CB 1.215 11 residues pruned to eliminate duplicates Z: 9 13.523 1.961 0.682 0.755 0.750 0.375 N 1.540 16 residues pruned to eliminate duplicates Z: 7 14.220 1.950 0.459 0.849 1.000 0.833 CB 1.513 7 residues pruned to eliminate duplicates Z: 17 26.271 2.095 0.430 0.916 0.938 0.875 CA 1.651 17 residues pruned to eliminate duplicates Z: 13 19.087 1.985 0.409 0.845 1.000 0.750 CB 1.465 13 residues pruned to eliminate duplicates Z: 16 14.797 1.909 0.387 0.877 1.000 0.867 CB 1.048 15 residues pruned to eliminate duplicates Z: 13 13.786 1.866 0.390 0.808 0.917 0.750 CB 1.279 13 residues pruned to eliminate duplicates Z: 7 8.236 1.920 0.489 0.789 0.833 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 19 23.059 1.999 0.371 0.912 1.000 0.833 CB 1.404 19 residues pruned to eliminate duplicates Z: 6 4.261 1.677 0.482 0.619 1.000 0.800 CB 0.685 Z: 11 16.929 1.761 0.906 0.841 1.000 0.700 CB 1.189 9 residues pruned to eliminate duplicates Z: 15 13.774 1.913 0.274 0.849 0.929 0.786 CB 1.205 15 residues pruned to eliminate duplicates Z: 7 5.650 1.829 0.079 0.594 0.833 0.667 CB 1.282 Z: 11 14.137 1.913 0.803 0.851 0.900 0.700 CB 1.066 11 residues pruned to eliminate duplicates Z: 7 7.697 1.895 0.426 0.603 1.000 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 8 8.738 1.785 0.434 0.751 0.857 0.857 CA 1.204 9 residues pruned to eliminate duplicates Z: 17 15.594 1.744 1.020 0.850 0.875 0.438 CB 0.937 13 residues pruned to eliminate duplicates Z: 9 12.010 1.844 0.253 0.868 0.875 0.625 O 1.536 9 residues pruned to eliminate duplicates Z: 9 14.294 1.709 1.104 0.784 0.875 0.375 CB 1.251 Z: 10 13.935 1.968 0.498 0.686 0.889 0.778 CB 1.495 10 residues pruned to eliminate duplicates Z: 7 14.070 1.927 0.768 0.836 1.000 0.333 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 14.266 1.860 0.874 0.854 1.000 1.000 CB 1.234 7 residues pruned to eliminate duplicates Z: 8 12.043 1.983 0.563 0.866 1.000 0.857 CB 1.075 8 residues pruned to eliminate duplicates Z: 10 9.759 1.785 0.285 0.767 1.000 0.556 CA 1.119 10 residues pruned to eliminate duplicates Z: 8 7.850 2.039 -0.067 0.896 1.000 1.000 CB 1.117 8 residues pruned to eliminate duplicates Z: 7 10.588 1.723 0.318 0.876 1.000 0.833 C 1.384 Z: 8 3.902 1.514 0.436 0.389 0.714 0.429 N 1.068 Z: 11 17.816 1.832 0.733 0.865 1.000 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 9 5.259 1.527 0.590 0.536 0.875 0.500 CB 0.844 Z: 21 13.475 1.766 0.445 0.797 0.850 0.650 CB 1.071 18 residues pruned to eliminate duplicates Z: 8 9.756 1.704 0.350 0.839 0.857 0.571 CB 1.397 8 residues pruned to eliminate duplicates Z: 12 16.416 1.961 0.121 0.921 1.000 1.000 O 1.585 12 residues pruned to eliminate duplicates Z: 6 4.862 1.559 0.245 0.548 0.800 0.400 CA 1.336 Z: 6 3.872 1.650 0.278 0.581 1.000 0.600 CB 0.759 Z: 6 4.893 1.785 0.788 0.521 0.600 0.400 CB 1.119 Z: 13 19.157 1.936 0.479 0.886 0.917 0.917 CA 1.520 11 residues pruned to eliminate duplicates Z: 8 4.369 1.461 0.245 0.436 0.857 0.429 C 1.131 Z: 7 5.324 1.661 0.217 0.435 0.833 0.667 N 1.381 Z: 13 12.538 1.962 0.522 0.793 0.750 0.417 CA 1.250 13 residues pruned to eliminate duplicates Z: 16 34.504 2.126 0.815 0.914 1.000 0.667 CB 1.633 16 residues pruned to eliminate duplicates Z: 18 26.442 1.950 0.785 0.891 0.882 0.588 CB 1.500 17 residues pruned to eliminate duplicates Z: 6 3.858 1.698 0.615 0.738 1.000 0.800 CB 0.508 Z: 14 18.138 1.857 0.599 0.822 0.923 0.846 CA 1.388 14 residues pruned to eliminate duplicates Z: 11 6.845 1.614 0.983 0.300 0.800 0.600 N 1.057 8 residues pruned to eliminate duplicates Z: 7 14.103 2.019 0.353 0.844 1.000 0.500 CB 1.568 7 residues pruned to eliminate duplicates Z: 12 6.195 1.720 0.039 0.523 0.818 0.364 CB 1.249 11 residues pruned to eliminate duplicates Z: 7 4.968 1.512 0.583 0.543 0.833 0.500 O 0.974 Z: 6 13.797 1.869 0.626 0.872 1.000 1.000 C 1.480 6 residues pruned to eliminate duplicates Z: 7 2.813 1.555 0.205 0.430 1.000 0.500 CB 0.659 Z: 9 7.286 1.858 0.135 0.585 0.875 0.750 N 1.286 9 residues pruned to eliminate duplicates Z: 11 12.809 2.002 0.548 0.859 1.000 0.600 CB 0.962 11 residues pruned to eliminate duplicates Z: 9 7.015 1.802 0.280 0.391 0.875 0.375 CB 1.379 Z: 14 12.865 2.036 0.082 0.917 1.000 0.923 CA 1.143 14 residues pruned to eliminate duplicates Z: 7 5.365 1.460 0.349 0.530 1.000 0.500 CB 1.080 Z: 18 19.609 1.857 0.245 0.899 1.000 0.647 CB 1.470 18 residues pruned to eliminate duplicates Z: 8 10.127 1.975 0.601 0.762 0.714 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 6 12.743 1.814 1.112 0.692 0.800 0.400 O 1.559 8 residues pruned to eliminate duplicates 6 1.996 1.438 0.203 0.297 0.600 0.400 O 1.078 ? Z: 6 3.243 1.300 0.123 0.470 1.000 0.400 CA 1.024 Z: 7 6.239 1.759 0.487 0.873 0.667 0.500 CB 1.063 7 residues pruned to eliminate duplicates Z: 11 8.552 2.026 0.168 0.835 1.000 0.500 CB 0.856 11 residues pruned to eliminate duplicates Z: 8 2.354 1.479 0.167 0.375 0.714 0.571 CB 0.825 Z: 6 4.114 1.298 0.963 0.459 0.800 0.600 C 0.941 Z: 6 2.778 1.427 -0.062 0.479 0.800 0.400 C 1.186 Z: 9 10.877 1.826 0.437 0.766 0.875 0.750 CB 1.323 9 residues pruned to eliminate duplicates Z: 6 5.337 1.662 0.533 0.454 0.800 0.400 CA 1.228 Z: 11 17.177 1.892 0.948 0.748 0.900 0.600 CB 1.313 19 residues pruned to eliminate duplicates Z: 8 6.750 1.694 0.718 0.650 0.857 0.429 CB 0.890 8 residues pruned to eliminate duplicates Z: 7 8.440 1.775 0.604 0.469 1.000 0.500 CB 1.249 Z: 6 4.068 1.695 0.510 0.439 0.600 0.400 CB 1.262 Z: 6 9.531 2.137 0.014 0.678 1.000 0.800 CB 1.671 Z: 8 3.981 1.686 1.086 0.219 0.571 0.429 CB 1.042 Z: 8 6.549 1.678 0.380 0.376 0.857 0.429 N 1.423 Z: 8 4.463 1.726 0.486 0.311 0.857 0.714 CB 0.946 Z: 7 6.597 1.695 0.557 0.708 0.667 0.333 CB 1.267 7 residues pruned to eliminate duplicates Z: 15 15.643 1.861 0.692 0.863 0.786 0.500 CB 1.240 15 residues pruned to eliminate duplicates Z: 9 11.277 1.747 0.715 0.796 0.875 0.750 CA 1.173 9 residues pruned to eliminate duplicates Z: 12 8.801 1.862 0.190 0.641 0.909 0.818 CB 1.155 11 residues pruned to eliminate duplicates Z: 14 22.331 1.969 0.516 0.885 1.000 0.692 CB 1.499 14 residues pruned to eliminate duplicates Z: 7 2.750 1.258 0.882 0.312 0.833 0.667 N 0.701 Z: 16 16.374 1.867 0.477 0.914 1.000 0.933 CB 1.084 16 residues pruned to eliminate duplicates Z: 6 12.674 1.881 0.642 0.845 1.000 1.000 CA 1.364 6 residues pruned to eliminate duplicates 9 1.938 1.505 -0.168 0.349 0.875 0.375 CB 0.736 ? Z: 6 3.760 1.507 0.077 0.600 0.800 0.600 CB 1.177 Z: 18 33.050 1.987 0.900 0.907 1.000 0.706 CB 1.509 18 residues pruned to eliminate duplicates Z: 11 3.272 1.374 0.524 0.249 0.800 0.400 CA 0.825 Z: 6 2.819 1.414 0.146 0.413 0.800 0.400 O 1.066 6 residues pruned to eliminate duplicates Z: 14 16.607 1.973 0.707 0.877 0.923 0.923 CA 1.076 14 residues pruned to eliminate duplicates Z: 7 5.290 1.673 0.494 0.295 0.833 0.500 O 1.305 7 residues pruned to eliminate duplicates Z: 9 2.310 1.383 0.404 0.187 0.625 0.375 CB 0.979 Z: 8 10.953 2.039 -0.019 0.870 1.000 0.857 CA 1.510 8 residues pruned to eliminate duplicates Z: 7 8.536 1.868 0.751 0.731 0.667 0.667 CB 1.298 7 residues pruned to eliminate duplicates Z: 6 5.255 1.933 0.532 0.299 1.000 0.600 CA 0.993 Z: 9 4.169 1.742 0.209 0.379 0.625 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 10 5.642 1.683 0.821 0.745 1.000 0.778 CB 0.493 Z: 11 14.331 1.979 1.056 0.781 0.800 0.500 CB 1.087 11 residues pruned to eliminate duplicates Z: 9 7.039 1.624 0.586 0.449 0.875 0.625 O 1.164 9 residues pruned to eliminate duplicates Z: 9 3.599 1.690 0.519 0.357 0.625 0.375 CB 0.926 9 residues pruned to eliminate duplicates Z: 6 8.221 1.783 0.561 0.597 1.000 0.600 CA 1.204 6 residues pruned to eliminate duplicates Z: 9 8.681 1.390 0.903 0.756 1.000 0.750 CA 0.923 10 residues pruned to eliminate duplicates Z: 7 4.875 1.130 1.063 0.705 1.000 0.667 CB 0.708 Z: 17 14.748 1.928 0.379 0.735 1.000 0.500 CB 1.123 18 residues pruned to eliminate duplicates Z: 10 12.407 1.952 0.421 0.854 0.889 0.778 CB 1.239 10 residues pruned to eliminate duplicates Z: 6 2.847 1.318 0.557 0.639 0.600 0.200 CB 0.908 6 1.765 1.136 0.285 0.655 0.800 0.800 N 0.585 ? Z: 6 3.525 1.627 1.048 0.491 0.800 0.400 CB 0.596 Z: 8 4.961 1.655 0.031 0.773 0.857 0.714 CB 1.007 7 residues pruned to eliminate duplicates Z: 6 2.476 1.345 0.289 0.287 0.800 0.800 C 1.014 Z: 8 14.597 2.006 0.476 0.856 1.000 0.714 CB 1.374 8 residues pruned to eliminate duplicates Z: 6 4.172 1.189 0.434 0.811 1.000 0.800 C 0.835 Z: 12 4.107 1.641 -0.001 0.234 0.818 0.455 CB 1.256 Z: 6 2.503 1.665 0.226 0.702 1.000 0.800 CB 0.456 6 residues pruned to eliminate duplicates Z: 8 4.092 1.472 0.616 0.273 0.714 0.429 N 1.178 Z: 15 3.811 1.505 0.267 0.386 0.643 0.357 CB 0.937 26 residues pruned to eliminate duplicates Z: 8 2.652 1.730 0.639 0.405 0.571 0.429 CB 0.683 Z: 7 4.216 1.486 0.451 0.406 1.000 0.667 CB 0.881 Z: 7 6.394 1.797 0.290 0.584 0.833 0.500 CB 1.246 Z: 6 2.732 1.574 0.230 0.593 0.800 0.600 CB 0.722 Z: 8 4.407 1.506 0.333 0.543 0.714 0.286 O 1.113 Z: 10 4.483 1.446 0.345 0.282 0.889 0.667 CA 1.106 Z: 12 8.937 1.971 0.190 0.509 0.818 0.455 CB 1.392 Z: 6 3.956 1.396 0.464 0.545 0.800 0.600 CA 1.035 7 residues pruned to eliminate duplicates Z: 8 3.064 1.335 0.705 0.334 0.857 0.429 CB 0.712 Z: 16 30.535 2.044 0.849 0.906 0.933 0.533 CB 1.589 16 residues pruned to eliminate duplicates Z: 9 9.403 1.802 0.535 0.528 0.875 0.500 CA 1.335 9 residues pruned to eliminate duplicates Z: 21 26.323 1.882 0.786 0.905 1.000 0.500 CB 1.246 21 residues pruned to eliminate duplicates Z: 7 9.915 1.918 0.268 0.735 1.000 0.667 CB 1.348 7 residues pruned to eliminate duplicates Z: 9 2.547 1.608 -0.086 0.355 0.750 0.625 CB 0.955 Z: 6 4.834 1.175 0.528 0.714 1.000 0.600 CB 0.992 Z: 18 5.706 1.376 0.577 0.287 0.765 0.412 CB 1.060 Z: 18 21.715 1.918 0.447 0.885 0.941 0.647 N 1.456 18 residues pruned to eliminate duplicates Z: 11 6.350 1.453 0.764 0.437 0.800 0.600 CB 1.044 Z: 15 5.245 1.481 0.346 0.394 0.714 0.429 CB 1.102 Z: 16 6.691 1.640 0.387 0.280 0.800 0.467 N 1.218 Z: 6 5.074 1.519 0.811 0.502 0.800 0.400 CA 1.028 6 residues pruned to eliminate duplicates Z: 7 2.445 1.231 0.150 0.631 1.000 0.500 CB 0.623 Z: 6 5.707 1.490 0.891 0.667 0.800 0.600 CB 0.970 Z: 6 4.236 1.523 0.218 0.407 1.000 0.600 CB 1.126 Z: 13 20.783 1.914 0.736 0.901 0.917 0.583 CA 1.406 13 residues pruned to eliminate duplicates Z: 15 20.662 1.854 0.850 0.759 0.929 0.500 CB 1.377 15 residues pruned to eliminate duplicates Z: 6 3.690 1.197 0.662 0.603 1.000 0.600 N 0.753 6 0.774 1.272 0.294 0.281 0.600 0.600 CB 0.448 ? Z: 7 3.121 1.694 0.687 0.634 0.833 0.833 CB 0.472 7 residues pruned to eliminate duplicates 6 1.443 1.363 0.434 0.107 0.800 0.600 CB 0.680 ? Z: 13 15.071 1.781 0.539 0.865 0.833 0.500 CA 1.396 14 residues pruned to eliminate duplicates Z: 6 3.941 1.503 0.166 0.485 1.000 0.800 CB 1.021 6 residues pruned to eliminate duplicates Z: 6 2.338 1.397 0.596 0.410 0.600 0.400 CB 0.859 Z: 10 5.355 1.592 0.364 0.384 0.778 0.444 N 1.196 Z: 7 3.516 1.403 0.436 0.363 1.000 0.333 CB 0.826 7 residues pruned to eliminate duplicates Z: 10 2.815 1.662 -0.051 0.232 0.889 0.333 CB 0.915 Z: 8 9.601 1.781 1.005 0.712 1.000 0.571 CB 0.838 8 residues pruned to eliminate duplicates Z: 8 2.392 1.391 0.752 0.099 0.571 0.286 O 1.084 Z: 10 4.426 1.458 0.560 0.373 0.778 0.333 CB 0.955 7 1.710 1.445 0.514 0.132 0.667 0.333 N 0.757 ? Z: 6 4.126 1.477 0.312 0.650 1.000 1.000 CB 0.828 Z: 16 17.231 1.901 0.510 0.756 0.933 0.533 N 1.323 16 residues pruned to eliminate duplicates Z: 7 6.134 1.622 0.433 0.684 1.000 0.500 CB 0.910 Z: 8 5.591 1.405 0.374 0.562 1.000 0.714 CB 1.031 11 residues pruned to eliminate duplicates Z: 8 2.440 1.422 0.401 0.212 0.714 0.571 CB 0.910 Z: 10 17.079 2.015 0.628 0.784 0.889 0.778 CA 1.521 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 6.997 1.788 0.236 0.396 0.786 0.357 CB 1.203 15 residues pruned to eliminate duplicates Z: 14 9.593 1.861 0.262 0.521 0.923 0.538 CB 1.202 13 residues pruned to eliminate duplicates Z: 6 4.446 1.262 0.315 0.860 1.000 0.800 CB 0.881 Z: 6 4.661 1.258 0.598 0.856 1.000 0.600 CB 0.765 6 residues pruned to eliminate duplicates Z: 6 3.654 1.503 0.458 0.293 0.800 0.800 CA 1.176 Z: 6 3.759 1.555 0.465 0.316 0.800 0.200 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 7.551 1.799 0.157 0.400 1.000 0.667 O 1.645 10 residues pruned to eliminate duplicates Z: 6 3.919 1.271 0.666 0.419 1.000 0.600 CB 0.900 Z: 7 11.722 2.083 0.516 0.818 0.833 0.667 CB 1.380 7 residues pruned to eliminate duplicates Z: 11 10.090 1.824 0.850 0.505 1.000 0.400 CB 0.940 11 residues pruned to eliminate duplicates Z: 16 10.657 1.896 0.751 0.299 0.867 0.200 CB 1.197 17 residues pruned to eliminate duplicates Z: 8 16.330 2.025 0.417 0.882 1.000 0.857 CA 1.556 8 residues pruned to eliminate duplicates Z: 9 13.579 1.820 0.493 0.862 1.000 0.750 N 1.298 18 residues pruned to eliminate duplicates Z: 9 12.335 1.911 0.593 0.767 0.750 0.500 CB 1.508 9 residues pruned to eliminate duplicates Z: 16 28.347 2.097 0.491 0.937 1.000 0.800 CB 1.629 16 residues pruned to eliminate duplicates Z: 12 15.732 1.992 0.554 0.751 0.909 0.364 CB 1.347 12 residues pruned to eliminate duplicates Z: 14 11.278 1.987 0.417 0.611 0.846 0.538 CB 1.182 14 residues pruned to eliminate duplicates Z: 14 16.689 1.920 0.662 0.644 0.923 0.538 CB 1.373 14 residues pruned to eliminate duplicates Z: 16 34.350 2.121 0.955 0.922 0.933 0.867 CA 1.611 33 residues pruned to eliminate duplicates Z: 10 20.394 2.158 0.493 0.863 0.889 0.444 CB 1.741 10 residues pruned to eliminate duplicates Z: 18 32.108 2.061 0.831 0.842 0.941 0.647 CA 1.634 19 residues pruned to eliminate duplicates Z: 16 35.867 2.064 1.034 0.912 1.000 0.733 CA 1.563 16 residues pruned to eliminate duplicates Z: 18 21.267 1.985 0.545 0.741 0.882 0.471 CB 1.536 18 residues pruned to eliminate duplicates Z: 10 20.853 2.072 1.105 0.866 0.778 0.444 N 1.500 10 residues pruned to eliminate duplicates Z: 15 29.257 2.083 0.903 0.913 1.000 0.429 N 1.397 15 residues pruned to eliminate duplicates Z: 17 33.493 2.080 0.802 0.932 1.000 0.562 CB 1.561 17 residues pruned to eliminate duplicates Z: 18 31.003 2.068 0.810 0.819 0.941 0.588 N 1.618 18 residues pruned to eliminate duplicates Z: 18 35.782 2.072 0.929 0.912 1.000 0.706 CB 1.539 17 residues pruned to eliminate duplicates Z: 19 32.016 2.000 0.862 0.906 1.000 0.500 CB 1.441 18 residues pruned to eliminate duplicates Z: 20 26.877 2.010 0.726 0.901 0.947 0.526 CB 1.340 20 residues pruned to eliminate duplicates Z: 19 26.421 1.925 0.916 0.861 0.889 0.389 CB 1.396 19 residues pruned to eliminate duplicates Z: 20 31.960 2.029 0.729 0.908 1.000 0.526 CB 1.485 20 residues pruned to eliminate duplicates Z: 10 7.499 1.750 0.349 0.753 0.889 0.556 CB 0.950 10 residues pruned to eliminate duplicates Z: 9 7.202 1.931 0.808 0.585 0.750 0.375 CB 0.896 9 residues pruned to eliminate duplicates Z: 9 8.878 1.772 1.170 0.428 0.750 0.125 CB 1.173 9 residues pruned to eliminate duplicates Z: 8 9.184 2.042 0.925 0.711 0.571 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 10 17.137 1.960 0.880 0.817 1.000 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 10 13.254 1.978 0.823 0.776 0.889 0.444 CB 1.080 10 residues pruned to eliminate duplicates Z: 13 9.783 1.719 1.100 0.597 0.833 0.333 CB 0.856 13 residues pruned to eliminate duplicates Z: 8 11.002 1.785 0.698 0.712 0.714 0.143 CB 1.584 8 residues pruned to eliminate duplicates Z: 14 9.755 1.848 0.811 0.639 0.769 0.385 CB 0.922 14 residues pruned to eliminate duplicates Z: 12 16.716 1.811 0.751 0.789 1.000 0.364 CB 1.233 12 residues pruned to eliminate duplicates Z: 13 11.321 1.894 0.301 0.659 0.917 0.667 CB 1.248 13 residues pruned to eliminate duplicates Z: 10 11.834 2.057 0.321 0.780 1.000 0.889 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 14.593 2.164 0.366 0.737 0.900 0.700 CB 1.402 11 residues pruned to eliminate duplicates Z: 11 8.723 1.944 0.128 0.717 0.800 0.800 CB 1.292 11 residues pruned to eliminate duplicates Z: 10 10.773 2.065 0.156 0.790 0.889 0.889 CB 1.312 10 residues pruned to eliminate duplicates Z: 11 12.384 2.049 0.305 0.861 1.000 0.700 CB 1.076 11 residues pruned to eliminate duplicates Z: 9 16.377 2.181 0.453 0.723 0.875 0.875 CB 1.708 9 residues pruned to eliminate duplicates Z: 11 12.770 1.880 0.508 0.674 0.900 0.500 CB 1.347 11 residues pruned to eliminate duplicates Z: 11 12.177 1.839 0.730 0.760 0.900 0.600 CB 1.067 11 residues pruned to eliminate duplicates Z: 10 17.363 2.056 0.796 0.753 0.889 0.556 CA 1.408 10 residues pruned to eliminate duplicates Z: 13 17.672 1.867 0.660 0.893 0.917 0.750 CA 1.289 13 residues pruned to eliminate duplicates Z: 12 14.533 1.829 0.748 0.546 0.909 0.455 CB 1.442 12 residues pruned to eliminate duplicates Z: 16 13.274 1.803 0.666 0.505 0.800 0.600 CA 1.420 16 residues pruned to eliminate duplicates Z: 14 15.015 1.895 0.670 0.577 0.846 0.615 N 1.443 14 residues pruned to eliminate duplicates Z: 13 12.366 1.924 0.638 0.611 0.833 0.583 CA 1.224 13 residues pruned to eliminate duplicates Z: 14 12.667 1.865 0.726 0.549 0.769 0.615 CA 1.353 14 residues pruned to eliminate duplicates Z: 15 19.657 1.979 0.530 0.824 1.000 0.786 CA 1.311 15 residues pruned to eliminate duplicates Z: 17 16.592 1.872 0.418 0.743 0.938 0.562 CA 1.341 17 residues pruned to eliminate duplicates Z: 14 4.916 1.614 0.426 0.361 0.692 0.462 CB 0.994 15 residues pruned to eliminate duplicates Z: 14 15.350 1.976 0.454 0.818 0.846 0.538 CA 1.329 14 residues pruned to eliminate duplicates Z: 10 8.597 1.728 0.488 0.596 1.000 0.667 CB 1.017 10 residues pruned to eliminate duplicates Z: 7 6.481 1.651 0.359 0.643 1.000 0.667 CB 1.032 7 residues pruned to eliminate duplicates Z: 6 7.293 1.732 0.402 0.600 1.000 0.800 CA 1.221 6 residues pruned to eliminate duplicates Z: 7 6.024 1.829 0.241 0.403 0.833 0.167 CB 1.440 8 residues pruned to eliminate duplicates Z: 6 8.138 1.804 0.646 0.698 0.800 0.400 CB 1.279 6 residues pruned to eliminate duplicates Z: 14 8.113 1.659 0.455 0.585 0.923 0.462 CB 0.931 9 residues pruned to eliminate duplicates Z: 7 10.112 1.956 0.796 0.730 0.833 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 10 14.372 1.848 0.968 0.560 1.000 0.667 CA 1.243 11 residues pruned to eliminate duplicates Z: 8 19.096 1.993 0.989 0.815 1.000 0.714 CA 1.384 8 residues pruned to eliminate duplicates Z: 8 20.610 1.997 1.269 0.693 1.000 0.429 CA 1.441 8 residues pruned to eliminate duplicates Z: 9 17.646 2.029 0.842 0.718 1.000 0.750 CA 1.371 9 residues pruned to eliminate duplicates Z: 7 4.012 1.777 0.879 0.408 0.500 0.500 N 1.080 7 residues pruned to eliminate duplicates Z: 6 4.389 1.477 0.377 0.595 1.000 0.400 CB 0.882 Z: 6 3.234 1.411 0.691 0.275 1.000 0.000 N 0.782 10 residues pruned to eliminate duplicates Z: 7 4.181 1.263 0.849 0.542 0.833 0.500 N 0.842 7 residues pruned to eliminate duplicates Z: 16 11.200 1.560 0.870 0.695 0.867 0.400 CB 0.957 16 residues pruned to eliminate duplicates Z: 7 3.508 1.550 0.588 0.426 0.667 0.333 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 4.479 1.674 0.376 0.457 0.714 0.286 CB 1.075 8 residues pruned to eliminate duplicates Z: 17 9.109 1.681 0.697 0.568 0.750 0.250 N 0.997 17 residues pruned to eliminate duplicates Z: 14 10.172 1.609 0.808 0.521 0.846 0.154 N 1.122 13 residues pruned to eliminate duplicates Z: 17 10.985 1.397 0.588 0.806 0.938 0.438 N 1.011 17 residues pruned to eliminate duplicates Z: 18 9.700 1.763 0.275 0.446 0.882 0.235 CA 1.254 18 residues pruned to eliminate duplicates Z: 17 10.715 1.681 0.635 0.483 0.875 0.562 N 1.133 17 residues pruned to eliminate duplicates Z: 9 4.547 1.627 0.687 0.494 0.750 0.125 CB 0.785 9 residues pruned to eliminate duplicates Z: 12 8.562 1.630 0.626 0.688 0.818 0.182 CB 1.002 12 residues pruned to eliminate duplicates Z: 12 13.222 1.710 0.795 0.732 0.818 0.364 CA 1.289 11 residues pruned to eliminate duplicates Z: 11 14.882 1.861 1.026 0.727 0.700 0.400 CA 1.453 12 residues pruned to eliminate duplicates Z: 16 17.193 1.778 0.917 0.767 0.867 0.333 CB 1.187 16 residues pruned to eliminate duplicates Z: 12 12.924 1.871 0.916 0.677 0.727 0.455 CB 1.270 12 residues pruned to eliminate duplicates Z: 7 7.055 2.054 0.475 0.439 0.667 0.667 CA 1.519 7 residues pruned to eliminate duplicates Z: 7 10.119 2.015 0.351 0.617 1.000 0.833 CA 1.358 7 residues pruned to eliminate duplicates Z: 8 6.880 1.826 0.559 0.494 0.714 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 7 6.842 2.144 0.277 0.560 0.667 0.167 N 1.443 7 residues pruned to eliminate duplicates Z: 7 7.005 2.116 0.041 0.684 0.833 0.667 N 1.315 7 residues pruned to eliminate duplicates Z: 8 5.878 2.048 -0.017 0.535 0.714 0.429 N 1.492 8 residues pruned to eliminate duplicates Z: 6 5.597 2.227 -0.104 0.728 0.600 0.400 CA 1.702 6 residues pruned to eliminate duplicates Z: 8 6.373 1.943 0.106 0.774 0.714 0.286 N 1.232 8 residues pruned to eliminate duplicates Z: 13 7.674 1.754 0.133 0.570 0.833 0.333 CA 1.251 13 residues pruned to eliminate duplicates Z: 9 15.048 1.943 0.426 0.841 1.000 0.875 CB 1.432 9 residues pruned to eliminate duplicates Z: 10 15.680 1.994 0.482 0.823 0.889 0.778 CA 1.505 10 residues pruned to eliminate duplicates Z: 9 12.793 1.917 0.160 0.657 1.000 0.625 CA 1.758 7 residues pruned to eliminate duplicates Z: 8 10.426 1.787 0.414 0.631 0.857 0.714 CB 1.609 8 residues pruned to eliminate duplicates Z: 10 7.649 1.726 0.390 0.433 0.889 0.556 CA 1.281 10 residues pruned to eliminate duplicates Z: 9 7.772 1.844 0.130 0.583 0.875 0.625 CA 1.391 9 residues pruned to eliminate duplicates Z: 8 4.494 1.654 0.476 0.425 0.714 0.429 CA 1.053 Z: 7 4.457 1.646 0.419 0.557 1.000 0.333 CA 0.737 15 residues pruned to eliminate duplicates Z: 13 7.435 1.751 0.211 0.380 0.917 0.417 CB 1.255 13 residues pruned to eliminate duplicates Z: 18 14.344 2.009 0.361 0.552 0.824 0.588 CB 1.469 20 residues pruned to eliminate duplicates Z: 12 17.178 2.012 0.516 0.848 0.909 0.909 CA 1.385 12 residues pruned to eliminate duplicates Z: 18 13.319 1.878 0.464 0.479 0.882 0.706 CA 1.360 18 residues pruned to eliminate duplicates Z: 11 8.685 2.134 0.114 0.597 0.900 0.400 CB 1.170 11 residues pruned to eliminate duplicates Z: 10 6.559 2.090 0.191 0.623 0.778 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 9 14.489 2.097 0.334 0.793 1.000 0.750 N 1.415 9 residues pruned to eliminate duplicates Z: 10 12.198 2.060 0.682 0.744 0.667 0.222 CB 1.414 10 residues pruned to eliminate duplicates Z: 10 21.131 2.066 0.719 0.716 1.000 0.333 N 1.632 10 residues pruned to eliminate duplicates Z: 9 23.802 2.174 1.044 0.786 0.875 0.500 CA 1.683 9 residues pruned to eliminate duplicates Z: 14 13.634 1.910 1.055 0.757 0.769 0.308 N 0.997 14 residues pruned to eliminate duplicates Z: 22 24.195 1.870 0.785 0.758 0.905 0.524 CB 1.390 22 residues pruned to eliminate duplicates Z: 18 29.459 1.982 0.720 0.857 1.000 0.706 CB 1.545 18 residues pruned to eliminate duplicates Z: 16 14.021 1.887 0.747 0.497 0.867 0.600 N 1.271 16 residues pruned to eliminate duplicates Z: 17 26.952 2.013 0.817 0.891 0.938 0.625 N 1.413 17 residues pruned to eliminate duplicates Z: 14 9.758 1.795 0.615 0.565 0.769 0.538 N 1.140 14 residues pruned to eliminate duplicates Z: 8 9.775 1.742 0.474 0.621 0.857 0.429 CB 1.497 6 residues pruned to eliminate duplicates Z: 17 30.001 1.973 0.920 0.864 1.000 0.562 N 1.451 19 residues pruned to eliminate duplicates Z: 19 33.516 1.911 0.921 0.910 1.000 0.667 N 1.527 19 residues pruned to eliminate duplicates Z: 17 32.533 2.001 1.015 0.902 0.938 0.562 N 1.534 17 residues pruned to eliminate duplicates Z: 6 4.860 1.881 0.367 0.217 0.800 0.200 O 1.474 6 residues pruned to eliminate duplicates Z: 14 11.288 1.831 0.606 0.505 0.846 0.462 CA 1.253 21 residues pruned to eliminate duplicates Z: 13 13.551 1.753 0.739 0.677 0.917 0.583 N 1.189 13 residues pruned to eliminate duplicates Z: 14 6.946 1.925 0.538 0.377 0.692 0.308 CB 1.072 14 residues pruned to eliminate duplicates Z: 16 13.812 2.030 0.513 0.462 0.800 0.333 CA 1.509 13 residues pruned to eliminate duplicates Z: 10 15.754 1.929 0.575 0.854 0.889 0.778 CA 1.436 10 residues pruned to eliminate duplicates Z: 17 14.856 1.997 0.434 0.520 0.875 0.562 CB 1.452 18 residues pruned to eliminate duplicates Z: 8 13.291 1.937 0.575 0.785 1.000 0.857 CA 1.281 8 residues pruned to eliminate duplicates Z: 17 13.283 2.015 0.536 0.508 0.750 0.500 CB 1.419 17 residues pruned to eliminate duplicates Z: 20 14.076 1.904 0.455 0.512 0.789 0.421 CB 1.459 20 residues pruned to eliminate duplicates Z: 22 12.870 1.881 0.475 0.468 0.810 0.333 CB 1.292 22 residues pruned to eliminate duplicates Z: 18 12.806 1.949 0.628 0.491 0.765 0.294 CB 1.291 18 residues pruned to eliminate duplicates Z: 6 3.767 2.004 0.310 0.181 0.800 0.600 CA 1.177 6 residues pruned to eliminate duplicates Z: 12 5.503 1.721 0.498 0.375 0.636 0.364 CB 1.156 13 residues pruned to eliminate duplicates Z: 8 9.288 1.680 0.400 0.753 1.000 0.286 CB 1.191 8 residues pruned to eliminate duplicates Z: 12 9.340 1.683 0.601 0.393 0.909 0.273 CA 1.288 11 residues pruned to eliminate duplicates Z: 9 7.506 1.649 0.580 0.596 0.750 0.250 N 1.239 9 residues pruned to eliminate duplicates Z: 13 13.122 1.912 0.274 0.787 0.917 0.917 CA 1.318 13 residues pruned to eliminate duplicates Z: 15 13.611 1.974 0.158 0.873 1.000 0.786 CB 1.159 15 residues pruned to eliminate duplicates Z: 20 13.311 1.895 0.273 0.685 0.895 0.684 CB 1.194 20 residues pruned to eliminate duplicates Z: 14 16.694 2.032 0.567 0.889 0.923 0.846 CB 1.134 14 residues pruned to eliminate duplicates Z: 15 14.977 1.967 0.711 0.713 0.929 0.714 CB 1.055 15 residues pruned to eliminate duplicates Z: 20 17.635 1.910 0.649 0.665 0.895 0.579 CB 1.232 20 residues pruned to eliminate duplicates Z: 13 14.189 2.005 0.597 0.814 0.917 0.750 CB 1.062 13 residues pruned to eliminate duplicates Z: 14 13.968 1.978 0.720 0.765 0.846 0.692 CB 1.064 14 residues pruned to eliminate duplicates Z: 8 11.706 2.257 0.379 0.915 1.000 0.857 CB 1.005 8 residues pruned to eliminate duplicates Z: 15 16.722 2.002 0.721 0.818 1.000 0.786 CB 0.985 15 residues pruned to eliminate duplicates Z: 9 10.700 2.138 0.635 0.663 0.875 0.625 CB 1.064 9 residues pruned to eliminate duplicates Z: 17 17.648 1.915 0.928 0.813 0.938 0.750 CB 0.970 17 residues pruned to eliminate duplicates Z: 18 13.489 1.844 0.764 0.762 0.941 0.765 CB 0.847 18 residues pruned to eliminate duplicates Z: 19 18.604 1.856 0.654 0.879 1.000 0.667 CB 1.036 19 residues pruned to eliminate duplicates Z: 18 13.267 1.837 0.566 0.793 0.941 0.706 CB 0.919 18 residues pruned to eliminate duplicates Z: 21 9.879 1.738 0.592 0.644 0.800 0.450 CB 0.872 21 residues pruned to eliminate duplicates Z: 14 11.177 2.068 0.365 0.412 0.846 0.538 CB 1.423 11 residues pruned to eliminate duplicates Z: 14 13.711 2.207 0.268 0.670 0.769 0.462 CB 1.510 14 residues pruned to eliminate duplicates Z: 15 9.373 1.999 0.215 0.465 0.714 0.500 CB 1.497 15 residues pruned to eliminate duplicates Z: 21 13.802 1.986 0.486 0.507 0.700 0.300 CB 1.482 21 residues pruned to eliminate duplicates Z: 13 12.815 2.080 0.391 0.484 0.833 0.417 N 1.559 13 residues pruned to eliminate duplicates Z: 13 14.251 1.955 0.563 0.762 0.750 0.417 CB 1.422 13 residues pruned to eliminate duplicates Z: 16 13.687 2.026 0.619 0.574 0.733 0.333 CB 1.367 16 residues pruned to eliminate duplicates Z: 22 18.129 2.027 0.604 0.554 0.810 0.476 CB 1.425 22 residues pruned to eliminate duplicates Z: 22 14.570 2.020 0.453 0.496 0.714 0.476 CB 1.523 22 residues pruned to eliminate duplicates Z: 22 19.702 1.967 0.545 0.552 0.952 0.476 CB 1.412 22 residues pruned to eliminate duplicates Z: 12 15.565 2.017 0.761 0.708 0.818 0.273 CA 1.336 12 residues pruned to eliminate duplicates Z: 6 6.361 2.035 0.692 0.593 0.600 0.400 CA 1.259 6 residues pruned to eliminate duplicates Z: 10 7.243 2.101 0.661 0.338 0.556 0.222 CB 1.486 10 residues pruned to eliminate duplicates Z: 23 17.522 2.028 0.532 0.519 0.818 0.455 CB 1.442 23 residues pruned to eliminate duplicates Z: 7 3.680 1.467 0.179 0.254 1.000 0.500 O 1.153 7 residues pruned to eliminate duplicates Z: 7 5.659 1.886 0.339 0.397 0.833 0.333 O 1.224 7 residues pruned to eliminate duplicates Z: 22 10.293 1.969 0.450 0.326 0.667 0.333 CB 1.429 22 residues pruned to eliminate duplicates Z: 8 4.555 1.309 0.689 0.344 1.000 0.429 CA 0.923 6 residues pruned to eliminate duplicates Z: 6 2.259 1.383 0.353 0.307 0.800 0.600 CA 0.836 5 residues pruned to eliminate duplicates 262 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 10 D: 12 E: 9 F: 7 G: 14 H: 6 I: 6 J: 19 K: 22 L: 11 M: 23 N: 27 O: 18 P: 26 Q: 24 R: 8 CC for partial structure against native data = 21.48 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.454, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3251 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 595 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 17.266 1.916 0.274 0.843 0.917 0.833 CA 1.658 B: 16 22.161 2.019 0.450 0.870 0.933 0.733 N 1.528 9 residues pruned to eliminate duplicates C: 19 23.561 2.043 0.432 0.892 0.889 0.722 CB 1.534 19 residues pruned to eliminate duplicates D: 10 9.920 2.070 -0.082 0.913 1.000 1.000 CB 1.232 E: 7 7.689 2.137 -0.044 0.849 1.000 0.833 CB 1.139 F: 10 12.873 2.110 0.404 0.823 1.000 0.667 CB 1.095 10 residues pruned to eliminate duplicates G: 7 9.826 1.997 0.368 0.690 0.833 0.667 CB 1.481 7 residues pruned to eliminate duplicates H: 12 15.044 2.128 0.332 0.850 0.909 0.818 CB 1.304 7 residues pruned to eliminate duplicates I: 13 15.180 2.007 0.400 0.739 0.917 0.833 CB 1.374 12 residues pruned to eliminate duplicates J: 8 13.166 2.168 0.193 0.852 1.000 0.857 CB 1.422 8 residues pruned to eliminate duplicates K: 10 24.164 2.133 1.161 0.886 1.000 0.778 CB 1.261 L: 15 23.301 1.831 0.512 0.917 1.000 0.929 CB 1.587 15 residues pruned to eliminate duplicates M: 7 9.992 2.018 0.143 0.890 1.000 1.000 CB 1.272 N: 13 12.460 1.846 0.507 0.754 0.917 0.667 CB 1.125 10 residues pruned to eliminate duplicates O: 20 24.151 2.006 0.264 0.891 1.000 0.737 CA 1.571 19 residues pruned to eliminate duplicates P: 12 17.088 2.010 0.585 0.842 0.909 0.364 CA 1.326 12 residues pruned to eliminate duplicates Q: 10 9.130 1.957 0.815 0.728 0.778 0.667 CB 0.897 10 residues pruned to eliminate duplicates R: 10 11.348 2.075 0.131 0.874 1.000 0.889 CB 1.174 10 residues pruned to eliminate duplicates S: 18 25.471 1.989 0.683 0.911 1.000 0.412 CB 1.308 10 residues pruned to eliminate duplicates T: 12 25.458 2.013 0.712 0.885 1.000 0.909 CB 1.608 12 residues pruned to eliminate duplicates U: 12 25.864 2.037 0.944 0.824 1.000 0.636 CA 1.487 13 residues pruned to eliminate duplicates V: 9 13.627 1.924 0.559 0.784 1.000 0.625 N 1.251 W: 11 24.297 2.076 0.649 0.893 1.000 0.800 CB 1.612 X: 12 24.132 2.001 0.698 0.924 1.000 0.818 CB 1.504 11 residues pruned to eliminate duplicates Y: 8 10.381 2.170 0.068 0.813 1.000 0.714 CB 1.289 8 residues pruned to eliminate duplicates Z: 10 7.471 2.037 -0.156 0.830 1.000 0.667 CB 1.088 10 residues pruned to eliminate duplicates Z: 15 23.515 2.108 0.365 0.922 1.000 0.643 CB 1.536 16 residues pruned to eliminate duplicates Z: 17 27.825 1.976 0.626 0.938 1.000 0.750 CB 1.505 16 residues pruned to eliminate duplicates Z: 12 16.483 2.029 0.325 0.891 0.818 0.545 N 1.623 12 residues pruned to eliminate duplicates Z: 7 11.184 2.023 0.488 0.685 1.000 0.667 CA 1.281 Z: 11 25.052 2.210 0.808 0.880 1.000 0.800 CA 1.437 12 residues pruned to eliminate duplicates Z: 7 12.093 1.985 0.688 0.881 0.833 0.333 N 1.280 Z: 7 10.426 1.827 0.499 0.816 1.000 0.667 CB 1.181 Z: 6 3.998 1.354 0.427 0.736 0.800 0.400 C 0.936 Z: 13 19.033 1.878 0.998 0.827 1.000 0.667 CB 1.103 Z: 7 2.358 1.869 -0.286 0.447 0.833 0.500 CB 0.914 Z: 7 6.418 1.788 0.405 0.657 0.833 0.667 CB 1.082 Z: 9 16.538 2.170 0.327 0.868 1.000 0.500 CB 1.484 9 residues pruned to eliminate duplicates Z: 7 14.889 1.975 0.435 0.846 1.000 0.667 CB 1.593 7 residues pruned to eliminate duplicates Z: 6 3.550 1.578 0.124 0.466 0.800 0.600 N 1.158 6 residues pruned to eliminate duplicates Z: 23 12.589 1.927 0.316 0.438 0.773 0.409 CB 1.459 23 residues pruned to eliminate duplicates Z: 6 7.266 1.582 0.966 0.556 0.800 0.600 CB 1.237 Z: 10 14.609 1.813 0.963 0.736 0.889 0.444 CA 1.246 10 residues pruned to eliminate duplicates Z: 13 20.685 2.001 0.452 0.917 1.000 1.000 CA 1.451 13 residues pruned to eliminate duplicates Z: 17 15.391 1.944 0.388 0.860 1.000 0.688 CB 1.048 12 residues pruned to eliminate duplicates Z: 17 16.324 1.894 0.449 0.860 0.938 0.625 CB 1.167 17 residues pruned to eliminate duplicates Z: 19 7.915 1.924 0.312 0.362 0.667 0.389 CB 1.285 13 residues pruned to eliminate duplicates Z: 11 7.179 1.868 0.310 0.408 0.900 0.600 CB 1.135 Z: 8 6.651 1.643 0.460 0.506 0.857 0.429 CB 1.215 Z: 9 10.240 1.802 0.360 0.827 1.000 0.625 N 1.113 9 residues pruned to eliminate duplicates Z: 7 7.360 1.762 0.152 0.817 0.833 0.833 CA 1.348 6 residues pruned to eliminate duplicates Z: 8 5.327 1.637 0.217 0.417 0.857 0.857 N 1.287 6 residues pruned to eliminate duplicates Z: 9 8.939 2.045 0.302 0.611 0.750 0.750 CB 1.424 8 residues pruned to eliminate duplicates Z: 13 21.707 1.928 0.621 0.797 1.000 0.500 N 1.547 13 residues pruned to eliminate duplicates Z: 20 22.481 1.962 0.426 0.909 0.947 0.947 CB 1.381 20 residues pruned to eliminate duplicates Z: 8 9.469 1.706 0.284 0.860 0.857 0.714 N 1.402 Z: 21 25.949 1.921 0.984 0.842 0.850 0.500 CB 1.335 21 residues pruned to eliminate duplicates Z: 10 17.928 2.106 0.412 0.884 1.000 0.778 CB 1.451 10 residues pruned to eliminate duplicates Z: 6 5.029 1.944 -0.168 0.586 1.000 0.800 CA 1.280 6 residues pruned to eliminate duplicates Z: 17 27.697 2.017 0.674 0.940 1.000 0.812 CB 1.424 18 residues pruned to eliminate duplicates Z: 8 11.974 2.176 0.199 0.781 1.000 0.714 CB 1.354 8 residues pruned to eliminate duplicates Z: 18 21.963 1.956 0.464 0.931 1.000 0.647 CB 1.300 18 residues pruned to eliminate duplicates Z: 7 8.879 1.761 0.190 0.829 1.000 0.500 N 1.302 7 residues pruned to eliminate duplicates Z: 7 6.258 1.503 0.792 0.517 0.833 0.667 O 1.119 7 residues pruned to eliminate duplicates Z: 15 16.760 1.769 1.134 0.816 0.857 0.643 CB 1.052 15 residues pruned to eliminate duplicates Z: 11 18.595 1.869 0.872 0.851 0.900 0.700 CA 1.382 7 residues pruned to eliminate duplicates Z: 7 5.776 1.702 0.420 0.596 0.833 0.667 CB 1.069 Z: 14 19.106 1.958 0.579 0.896 0.846 0.615 CB 1.451 14 residues pruned to eliminate duplicates Z: 10 8.266 1.830 0.454 0.420 0.778 0.333 CB 1.447 10 residues pruned to eliminate duplicates Z: 14 19.233 1.902 0.514 0.880 0.923 0.692 CB 1.454 12 residues pruned to eliminate duplicates Z: 6 6.455 1.683 -0.057 0.851 1.000 0.800 O 1.346 6 residues pruned to eliminate duplicates Z: 7 7.381 1.937 0.114 0.740 0.833 0.500 CB 1.352 Z: 7 15.331 1.944 0.492 0.757 1.000 0.833 CB 1.717 7 residues pruned to eliminate duplicates Z: 12 11.369 1.681 0.576 0.728 1.000 0.545 CB 1.054 12 residues pruned to eliminate duplicates Z: 8 7.465 1.925 0.402 0.411 0.857 0.571 CB 1.340 Z: 7 5.802 1.567 0.672 0.673 0.833 0.833 O 0.925 13 residues pruned to eliminate duplicates Z: 10 15.635 2.045 0.226 0.892 1.000 0.778 CA 1.494 10 residues pruned to eliminate duplicates Z: 8 6.051 1.650 0.436 0.544 0.857 0.714 CB 1.078 Z: 12 13.570 1.912 0.861 0.799 0.636 0.182 N 1.390 12 residues pruned to eliminate duplicates Z: 7 10.648 1.938 0.129 0.829 1.000 0.833 CA 1.494 7 residues pruned to eliminate duplicates Z: 22 11.871 1.903 0.467 0.433 0.857 0.429 CB 1.161 17 residues pruned to eliminate duplicates 6 1.400 1.372 0.513 0.327 0.600 0.400 CB 0.608 ? Z: 6 18.919 2.098 0.782 0.821 1.000 0.800 CA 1.713 7 residues pruned to eliminate duplicates 7 1.543 1.297 0.463 0.274 0.500 0.333 CB 0.858 ? Z: 9 7.097 1.701 0.406 0.472 0.875 0.500 CB 1.234 Z: 7 8.982 2.016 0.209 0.737 0.833 0.667 N 1.459 7 residues pruned to eliminate duplicates Z: 7 5.754 1.632 0.379 0.400 1.000 0.500 CB 1.160 Z: 7 5.694 1.800 0.050 0.538 0.833 0.833 N 1.422 Z: 16 22.865 2.001 0.321 0.936 1.000 0.933 CB 1.555 15 residues pruned to eliminate duplicates Z: 13 18.641 1.897 0.563 0.872 0.917 0.667 N 1.443 13 residues pruned to eliminate duplicates Z: 7 7.707 1.560 0.419 0.875 1.000 0.833 CB 1.034 7 residues pruned to eliminate duplicates Z: 7 5.544 1.631 0.687 0.251 0.833 0.500 CB 1.314 Z: 8 9.066 2.004 0.073 0.722 1.000 0.571 CA 1.305 8 residues pruned to eliminate duplicates Z: 9 10.283 1.717 0.516 0.865 0.875 0.625 CA 1.170 9 residues pruned to eliminate duplicates Z: 14 21.176 1.873 0.528 0.911 1.000 0.923 CB 1.454 14 residues pruned to eliminate duplicates Z: 7 8.544 1.986 0.542 0.788 0.667 0.500 CA 1.326 7 residues pruned to eliminate duplicates Z: 15 16.573 1.967 0.699 0.838 1.000 0.714 CB 0.991 15 residues pruned to eliminate duplicates Z: 7 3.947 1.853 0.206 0.398 0.667 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 8 6.238 1.706 0.242 0.354 1.000 0.429 CA 1.304 Z: 10 13.698 1.748 0.780 0.826 0.889 0.556 CB 1.245 7 residues pruned to eliminate duplicates Z: 7 3.512 1.621 0.125 0.387 0.833 0.333 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 2.435 1.798 -0.185 0.524 0.800 0.600 CB 0.907 Z: 7 8.358 1.950 0.413 0.828 0.667 0.333 CB 1.398 7 residues pruned to eliminate duplicates Z: 14 23.460 1.987 0.595 0.855 1.000 0.769 CB 1.516 13 residues pruned to eliminate duplicates Z: 9 3.697 1.549 0.146 0.547 0.750 0.375 CB 0.938 Z: 6 5.198 1.577 0.105 0.835 1.000 0.800 N 0.999 6 residues pruned to eliminate duplicates 6 1.578 1.394 0.725 0.286 0.600 0.600 CB 0.622 ? Z: 7 8.362 1.516 1.102 0.742 1.000 0.833 CB 0.862 6 residues pruned to eliminate duplicates Z: 9 12.626 1.944 1.315 0.727 0.750 0.500 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 4.981 1.770 0.218 0.384 1.000 0.400 N 1.169 4 residues pruned to eliminate duplicates Z: 19 29.981 2.005 0.766 0.882 0.944 0.667 CB 1.529 19 residues pruned to eliminate duplicates Z: 16 18.053 1.871 0.569 0.911 0.933 0.867 CA 1.206 16 residues pruned to eliminate duplicates Z: 7 2.386 1.439 0.101 0.261 0.667 0.500 N 1.212 Z: 11 20.671 2.047 0.572 0.898 1.000 0.700 CB 1.453 11 residues pruned to eliminate duplicates Z: 9 2.031 1.277 0.931 0.238 0.625 0.500 CB 0.632 Z: 6 9.823 1.796 1.006 0.801 1.000 0.600 CB 0.937 6 residues pruned to eliminate duplicates Z: 8 11.921 2.052 0.442 0.813 1.000 0.857 CB 1.159 8 residues pruned to eliminate duplicates Z: 6 2.417 1.682 0.996 0.795 1.000 0.600 CB 0.249 Z: 7 2.551 1.681 0.465 0.231 0.500 0.333 CB 1.158 Z: 8 11.400 1.716 0.809 0.819 1.000 0.714 N 1.052 8 residues pruned to eliminate duplicates Z: 20 33.782 1.969 0.993 0.929 1.000 0.474 CB 1.382 21 residues pruned to eliminate duplicates Z: 9 4.809 1.448 0.310 0.598 0.750 0.375 O 1.088 Z: 6 4.747 1.916 0.499 0.849 1.000 0.800 CB 0.548 Z: 6 2.372 1.592 -0.130 0.629 0.800 0.400 CB 0.849 Z: 11 12.118 1.781 0.573 0.836 0.900 0.700 CA 1.138 11 residues pruned to eliminate duplicates Z: 8 10.831 1.787 0.620 0.649 1.000 0.571 CB 1.231 Z: 6 4.140 1.294 0.730 0.441 0.800 0.400 CA 1.099 Z: 6 6.935 2.029 0.038 0.726 1.000 0.800 CB 1.201 6 residues pruned to eliminate duplicates Z: 8 11.205 2.189 0.512 0.751 1.000 0.429 CB 1.023 8 residues pruned to eliminate duplicates Z: 7 7.154 1.703 0.261 0.772 0.833 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 20 28.553 2.001 0.642 0.893 1.000 0.684 CB 1.432 26 residues pruned to eliminate duplicates Z: 13 20.022 2.040 0.463 0.865 0.917 0.583 CB 1.549 13 residues pruned to eliminate duplicates Z: 11 15.740 1.826 0.601 0.827 0.900 0.700 N 1.426 11 residues pruned to eliminate duplicates Z: 6 2.777 1.470 -0.348 0.666 1.000 0.600 O 1.111 Z: 7 4.412 1.481 0.338 0.296 1.000 0.500 CB 1.141 Z: 12 4.382 1.588 0.142 0.373 0.727 0.273 C 1.148 Z: 7 5.188 1.691 0.440 0.388 0.833 0.500 CB 1.175 8 residues pruned to eliminate duplicates Z: 17 16.071 1.938 0.231 0.938 1.000 0.938 CB 1.170 17 residues pruned to eliminate duplicates Z: 7 5.116 1.818 0.183 0.523 0.667 0.667 CB 1.423 Z: 9 2.456 1.560 0.805 0.134 0.625 0.250 CB 0.778 Z: 11 13.255 1.881 1.013 0.601 0.900 0.500 CB 1.117 11 residues pruned to eliminate duplicates Z: 10 6.546 1.914 0.414 0.408 0.667 0.444 CB 1.332 8 residues pruned to eliminate duplicates Z: 7 21.819 2.100 1.196 0.874 1.000 0.333 CB 1.406 10 residues pruned to eliminate duplicates Z: 12 3.385 1.718 0.060 0.267 0.727 0.364 CB 1.006 10 residues pruned to eliminate duplicates Z: 10 5.066 1.415 0.523 0.394 0.889 0.444 CB 0.986 5 residues pruned to eliminate duplicates Z: 6 2.347 1.576 -0.230 0.431 1.000 0.600 CB 0.928 Z: 6 11.041 1.798 0.766 0.582 1.000 0.800 N 1.437 6 residues pruned to eliminate duplicates Z: 6 2.493 1.376 0.729 0.288 0.600 0.400 N 0.991 7 1.678 1.535 0.240 0.321 1.000 0.333 O 0.438 ? Z: 10 2.847 1.612 0.083 0.271 0.889 0.556 CB 0.793 Z: 6 4.227 1.308 0.759 0.828 1.000 0.800 CB 0.619 Z: 10 12.800 2.088 0.202 0.897 1.000 0.889 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 4.792 1.904 0.471 0.689 0.800 0.600 CA 0.804 6 residues pruned to eliminate duplicates Z: 7 2.577 1.512 0.603 0.442 0.833 0.667 CB 0.553 Z: 11 11.639 1.911 0.478 0.781 0.700 0.500 CB 1.453 11 residues pruned to eliminate duplicates Z: 6 3.548 1.446 0.752 0.434 0.600 0.400 N 1.118 Z: 13 21.621 2.030 0.587 0.838 0.917 0.667 CB 1.580 13 residues pruned to eliminate duplicates Z: 8 11.804 1.970 0.241 0.813 0.857 0.857 CB 1.622 8 residues pruned to eliminate duplicates Z: 7 3.093 1.472 0.569 0.361 0.833 0.500 CB 0.761 3 residues pruned to eliminate duplicates Z: 8 6.550 1.528 0.300 0.459 1.000 0.571 CB 1.300 Z: 8 4.587 1.676 0.089 0.342 1.000 0.429 CB 1.128 8 residues pruned to eliminate duplicates Z: 6 3.484 1.899 0.295 0.415 0.800 0.600 CB 0.865 6 residues pruned to eliminate duplicates 6 1.010 1.086 0.196 0.179 0.600 0.400 C 0.853 ? Z: 6 3.261 1.581 0.269 0.299 0.800 0.400 CB 1.136 Z: 12 8.206 1.809 -0.188 0.800 0.909 0.727 CB 1.425 11 residues pruned to eliminate duplicates Z: 7 6.090 1.316 0.857 0.799 1.000 0.667 CB 0.783 Z: 9 2.058 1.174 0.332 0.181 0.750 0.250 CA 0.911 Z: 11 23.742 1.940 0.895 0.832 1.000 0.600 CA 1.533 11 residues pruned to eliminate duplicates Z: 12 3.171 1.415 0.310 0.404 0.727 0.545 CB 0.784 8 residues pruned to eliminate duplicates Z: 13 23.065 1.895 0.995 0.875 1.000 0.583 CB 1.281 10 residues pruned to eliminate duplicates Z: 7 6.025 1.940 0.174 0.620 0.833 0.500 CB 1.157 6 residues pruned to eliminate duplicates Z: 8 5.637 1.337 0.629 0.438 1.000 0.571 CB 1.043 Z: 14 11.048 1.807 0.419 0.845 1.000 0.923 CB 0.889 14 residues pruned to eliminate duplicates Z: 18 23.386 1.949 0.535 0.805 0.941 0.824 CA 1.543 18 residues pruned to eliminate duplicates Z: 17 8.132 1.647 0.461 0.491 0.688 0.375 CB 1.240 17 residues pruned to eliminate duplicates Z: 8 13.997 1.897 0.649 0.745 0.857 0.714 N 1.585 7 residues pruned to eliminate duplicates Z: 6 3.666 1.363 0.447 0.842 0.800 0.600 N 0.774 Z: 8 2.756 1.349 0.606 0.214 0.857 0.571 O 0.786 Z: 11 11.864 1.785 0.886 0.771 0.700 0.600 CB 1.252 4 residues pruned to eliminate duplicates Z: 7 2.386 1.376 0.360 0.339 0.667 0.500 CA 0.930 Z: 10 6.417 1.731 0.170 0.467 0.889 0.556 CB 1.229 10 residues pruned to eliminate duplicates Z: 13 10.629 1.864 0.394 0.841 0.833 0.833 CB 1.057 13 residues pruned to eliminate duplicates Z: 6 2.248 1.692 -0.070 0.470 0.800 0.400 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 4.144 1.266 0.860 0.490 0.800 0.400 CB 0.993 Z: 7 5.438 1.743 0.289 0.711 0.833 0.167 N 0.979 7 residues pruned to eliminate duplicates Z: 13 3.017 1.358 0.336 0.189 0.750 0.417 CA 0.929 13 residues pruned to eliminate duplicates Z: 8 5.088 1.551 0.292 0.561 0.857 0.571 CB 1.055 6 residues pruned to eliminate duplicates Z: 9 2.922 1.379 0.403 0.250 0.750 0.500 CB 0.949 7 1.497 1.413 0.290 0.249 0.500 0.333 O 0.896 ? Z: 18 20.291 1.853 0.497 0.931 1.000 1.000 CB 1.240 18 residues pruned to eliminate duplicates Z: 10 2.605 1.263 0.699 0.220 0.667 0.556 CB 0.843 Z: 7 4.065 1.451 0.684 0.403 0.667 0.667 CA 1.127 7 residues pruned to eliminate duplicates 6 1.760 1.223 0.434 0.326 0.600 0.400 CA 0.906 ? Z: 10 4.745 1.535 0.647 0.343 0.667 0.444 CB 1.112 8 residues pruned to eliminate duplicates Z: 9 11.356 1.887 0.576 0.768 0.875 0.750 CB 1.218 9 residues pruned to eliminate duplicates Z: 8 6.558 1.614 0.589 0.478 0.857 0.571 CB 1.153 8 residues pruned to eliminate duplicates 7 1.797 1.330 0.620 0.386 0.667 0.667 N 0.576 ? Z: 11 8.555 1.866 -0.099 0.837 1.000 0.900 CB 1.203 11 residues pruned to eliminate duplicates Z: 7 6.809 1.744 0.439 0.611 0.833 0.667 CB 1.196 7 residues pruned to eliminate duplicates Z: 7 3.804 1.412 0.671 0.425 0.833 0.667 CB 0.854 Z: 6 2.015 1.290 -0.010 0.257 1.000 0.800 CB 0.932 6 residues pruned to eliminate duplicates 6 1.862 1.626 -0.004 0.256 0.800 0.400 CB 0.850 ? Z: 8 2.489 1.235 0.364 0.432 0.857 0.286 CB 0.699 Z: 7 2.720 1.739 0.493 0.836 0.833 0.667 CB 0.384 Z: 7 2.246 1.326 0.244 0.289 1.000 0.500 CB 0.705 Z: 12 7.760 1.653 0.694 0.450 0.636 0.364 C 1.382 10 residues pruned to eliminate duplicates Z: 6 4.255 1.583 0.450 0.521 0.800 0.400 CB 1.014 Z: 10 8.602 1.813 0.358 0.419 1.000 0.667 CA 1.269 8 residues pruned to eliminate duplicates 8 1.556 1.068 0.125 0.461 0.857 0.286 CB 0.594 ? 7 1.373 1.557 0.188 0.083 0.500 0.333 CB 1.039 ? Z: 17 15.278 1.893 0.449 0.754 0.812 0.562 CB 1.366 18 residues pruned to eliminate duplicates Z: 18 4.751 1.555 0.213 0.329 0.941 0.471 CB 0.783 6 residues pruned to eliminate duplicates Z: 6 5.603 1.222 0.894 0.576 1.000 0.600 CA 1.007 Z: 6 3.547 1.319 0.417 0.739 0.800 0.600 C 0.856 6 residues pruned to eliminate duplicates Z: 7 3.319 1.479 0.348 0.380 0.833 0.500 N 0.926 7 residues pruned to eliminate duplicates Z: 6 2.361 1.182 0.796 0.378 0.800 0.600 CB 0.708 Z: 12 5.538 1.586 0.327 0.302 1.000 0.545 CB 0.988 Using tripeptides from previous cycle as seeds Z: 9 8.098 1.834 0.404 0.652 0.750 0.500 CA 1.287 9 residues pruned to eliminate duplicates Z: 10 7.168 1.957 0.508 0.439 0.778 0.444 CA 1.108 10 residues pruned to eliminate duplicates Z: 9 7.150 1.759 0.292 0.803 0.750 0.625 CA 1.138 9 residues pruned to eliminate duplicates Z: 7 7.786 2.120 0.284 0.647 0.833 0.833 CA 1.222 7 residues pruned to eliminate duplicates Z: 9 5.811 1.971 0.134 0.483 0.750 0.375 N 1.247 9 residues pruned to eliminate duplicates Z: 11 10.731 1.707 0.393 0.771 0.900 0.600 CA 1.247 11 residues pruned to eliminate duplicates Z: 11 14.817 1.954 0.509 0.672 1.000 0.500 CA 1.355 10 residues pruned to eliminate duplicates Z: 11 12.541 1.937 0.227 0.748 1.000 0.800 CA 1.336 11 residues pruned to eliminate duplicates Z: 12 12.706 1.874 0.275 0.725 0.909 0.364 N 1.441 12 residues pruned to eliminate duplicates Z: 7 12.587 1.807 0.957 0.850 0.833 0.500 O 1.291 6 residues pruned to eliminate duplicates Z: 7 6.261 1.680 0.669 0.823 0.667 0.667 CB 1.033 7 residues pruned to eliminate duplicates Z: 9 10.042 1.867 0.750 0.657 0.750 0.500 CB 1.253 9 residues pruned to eliminate duplicates Z: 9 18.346 1.966 0.998 0.765 0.875 0.500 CB 1.491 9 residues pruned to eliminate duplicates Z: 12 17.503 1.663 0.932 0.832 1.000 0.727 CB 1.234 21 residues pruned to eliminate duplicates Z: 12 14.724 1.667 0.769 0.778 1.000 0.727 CB 1.178 12 residues pruned to eliminate duplicates Z: 13 13.867 1.638 0.903 0.688 1.000 0.500 CB 1.081 13 residues pruned to eliminate duplicates Z: 12 13.092 1.636 0.930 0.819 1.000 0.818 CB 0.948 12 residues pruned to eliminate duplicates Z: 13 14.445 1.892 0.461 0.775 0.917 0.750 CB 1.291 13 residues pruned to eliminate duplicates Z: 13 10.363 1.909 -0.001 0.813 1.000 0.917 CB 1.194 13 residues pruned to eliminate duplicates Z: 10 12.740 2.153 0.228 0.894 1.000 1.000 CB 1.152 10 residues pruned to eliminate duplicates Z: 10 10.958 2.149 0.065 0.793 1.000 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 16.050 2.109 0.376 0.818 1.000 0.800 CB 1.327 13 residues pruned to eliminate duplicates Z: 10 13.050 2.008 0.401 0.842 1.000 0.667 CB 1.152 10 residues pruned to eliminate duplicates Z: 11 11.284 2.035 0.555 0.580 0.800 0.700 CB 1.306 11 residues pruned to eliminate duplicates Z: 15 11.159 1.945 0.313 0.623 0.929 0.429 CB 1.120 15 residues pruned to eliminate duplicates Z: 12 10.615 1.872 0.663 0.732 0.818 0.545 CB 1.020 12 residues pruned to eliminate duplicates Z: 11 12.130 1.986 0.563 0.646 0.900 0.600 CB 1.198 11 residues pruned to eliminate duplicates Z: 8 6.264 1.701 0.331 0.288 1.000 0.714 CA 1.327 8 residues pruned to eliminate duplicates Z: 9 6.570 1.745 0.253 0.303 1.000 0.500 CB 1.322 8 residues pruned to eliminate duplicates Z: 6 3.603 1.372 0.364 0.467 1.000 0.600 CB 0.890 Z: 6 4.004 1.681 -0.137 0.438 1.000 0.600 CA 1.315 6 residues pruned to eliminate duplicates Z: 11 11.650 1.980 0.255 0.521 0.900 0.700 CB 1.614 11 residues pruned to eliminate duplicates Z: 6 5.094 1.345 0.317 0.802 1.000 0.600 C 0.987 6 residues pruned to eliminate duplicates Z: 6 4.901 1.291 0.599 0.814 1.000 0.600 CB 0.808 6 residues pruned to eliminate duplicates Z: 6 2.490 1.626 0.624 0.293 0.600 0.400 CB 0.886 6 residues pruned to eliminate duplicates Z: 8 13.009 1.944 0.340 0.855 1.000 0.571 N 1.393 8 residues pruned to eliminate duplicates Z: 10 11.888 1.983 0.205 0.901 0.889 0.556 CB 1.331 10 residues pruned to eliminate duplicates Z: 11 14.915 1.964 0.380 0.806 1.000 0.500 CB 1.333 11 residues pruned to eliminate duplicates Z: 11 21.675 2.090 0.522 0.818 1.000 0.600 CB 1.636 11 residues pruned to eliminate duplicates Z: 17 29.644 2.051 0.606 0.840 1.000 0.688 CB 1.678 17 residues pruned to eliminate duplicates Z: 18 28.377 1.949 0.970 0.828 0.882 0.471 N 1.530 18 residues pruned to eliminate duplicates Z: 27 22.073 1.878 0.668 0.615 0.885 0.462 CB 1.401 27 residues pruned to eliminate duplicates Z: 18 28.770 2.044 0.589 0.931 1.000 0.647 CB 1.502 18 residues pruned to eliminate duplicates Z: 20 24.214 1.988 0.709 0.710 0.895 0.368 CB 1.510 20 residues pruned to eliminate duplicates Z: 20 24.476 1.982 0.611 0.719 0.947 0.632 CB 1.523 20 residues pruned to eliminate duplicates Z: 16 24.091 2.140 0.725 0.775 0.800 0.400 CB 1.652 16 residues pruned to eliminate duplicates Z: 19 23.442 1.957 0.665 0.768 0.889 0.556 N 1.504 19 residues pruned to eliminate duplicates Z: 19 26.127 2.023 0.742 0.763 0.889 0.611 N 1.556 19 residues pruned to eliminate duplicates Z: 21 26.278 1.919 0.685 0.850 0.950 0.650 CB 1.417 21 residues pruned to eliminate duplicates Z: 19 31.614 1.926 0.886 0.907 1.000 0.444 CB 1.457 18 residues pruned to eliminate duplicates Z: 12 17.780 1.979 0.668 0.848 0.909 0.727 CB 1.325 12 residues pruned to eliminate duplicates Z: 12 13.727 1.827 0.684 0.791 0.909 0.455 CB 1.146 12 residues pruned to eliminate duplicates Z: 19 19.212 1.882 0.584 0.685 0.944 0.722 CB 1.358 19 residues pruned to eliminate duplicates Z: 13 22.800 1.995 0.630 0.881 1.000 0.833 CB 1.466 13 residues pruned to eliminate duplicates Z: 19 15.356 1.780 0.646 0.613 0.833 0.556 N 1.332 19 residues pruned to eliminate duplicates Z: 16 20.706 1.937 0.765 0.761 0.933 0.800 CB 1.329 16 residues pruned to eliminate duplicates Z: 15 19.073 1.864 0.760 0.796 0.857 0.643 CA 1.398 15 residues pruned to eliminate duplicates Z: 19 20.590 1.931 0.657 0.694 0.944 0.667 CB 1.345 16 residues pruned to eliminate duplicates Z: 15 18.785 1.887 0.400 0.860 0.929 0.714 CB 1.504 15 residues pruned to eliminate duplicates Z: 18 19.960 1.910 0.670 0.654 0.941 0.294 CB 1.397 18 residues pruned to eliminate duplicates Z: 12 17.961 1.963 0.675 0.812 0.818 0.545 N 1.534 12 residues pruned to eliminate duplicates Z: 18 15.773 1.842 0.538 0.692 0.882 0.765 CB 1.284 18 residues pruned to eliminate duplicates Z: 18 16.097 1.856 0.520 0.684 0.882 0.706 CB 1.325 18 residues pruned to eliminate duplicates Z: 20 17.552 1.849 0.619 0.659 0.895 0.526 CB 1.298 20 residues pruned to eliminate duplicates Z: 22 17.733 1.937 0.497 0.666 0.857 0.381 CB 1.336 22 residues pruned to eliminate duplicates Z: 21 15.827 1.825 0.413 0.682 0.900 0.550 CB 1.291 21 residues pruned to eliminate duplicates Z: 6 3.388 1.765 -0.058 0.428 0.800 0.200 CB 1.228 Z: 10 11.591 1.793 0.668 0.708 0.889 0.222 CB 1.204 10 residues pruned to eliminate duplicates Z: 12 14.260 1.855 0.948 0.613 0.818 0.455 CB 1.307 12 residues pruned to eliminate duplicates Z: 11 10.946 1.812 0.622 0.643 0.800 0.600 CB 1.288 11 residues pruned to eliminate duplicates Z: 10 17.988 1.955 0.972 0.672 1.000 0.556 CB 1.327 11 residues pruned to eliminate duplicates Z: 11 12.101 1.758 0.711 0.670 0.900 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 11 17.376 1.906 1.018 0.615 1.000 0.500 CB 1.282 11 residues pruned to eliminate duplicates Z: 8 2.791 1.611 0.240 0.271 0.571 0.429 N 1.198 7 residues pruned to eliminate duplicates Z: 7 4.313 1.484 0.397 0.430 0.667 0.500 O 1.369 Z: 17 9.101 1.711 0.603 0.466 0.750 0.188 N 1.144 20 residues pruned to eliminate duplicates Z: 18 14.036 1.552 0.669 0.701 1.000 0.529 CB 1.094 19 residues pruned to eliminate duplicates Z: 14 8.501 1.655 0.301 0.609 0.846 0.538 CB 1.167 14 residues pruned to eliminate duplicates Z: 12 3.462 1.678 0.331 0.194 0.636 0.182 CB 1.058 12 residues pruned to eliminate duplicates Z: 13 10.751 1.780 0.639 0.616 0.833 0.500 N 1.144 13 residues pruned to eliminate duplicates Z: 17 5.812 1.638 0.485 0.371 0.688 0.188 CB 0.998 17 residues pruned to eliminate duplicates Z: 9 7.577 1.858 0.359 0.606 0.875 0.375 N 1.096 9 residues pruned to eliminate duplicates Z: 21 12.579 1.832 0.745 0.507 0.800 0.300 CB 1.092 19 residues pruned to eliminate duplicates Z: 12 9.799 1.651 0.751 0.733 0.818 0.273 CB 1.013 12 residues pruned to eliminate duplicates Z: 9 8.667 1.656 1.034 0.641 0.750 0.250 N 1.063 9 residues pruned to eliminate duplicates Z: 9 4.878 1.612 0.879 0.527 0.750 0.125 CB 0.739 9 residues pruned to eliminate duplicates Z: 22 14.635 1.666 0.680 0.625 0.857 0.333 CB 1.183 25 residues pruned to eliminate duplicates Z: 17 18.514 1.914 0.621 0.752 0.875 0.500 CA 1.361 17 residues pruned to eliminate duplicates Z: 10 7.116 1.718 0.628 0.494 1.000 0.444 CA 0.853 10 residues pruned to eliminate duplicates Z: 11 10.970 1.834 0.432 0.498 0.900 0.500 CA 1.471 11 residues pruned to eliminate duplicates Z: 6 5.618 2.152 0.078 0.400 0.800 0.600 CA 1.505 6 residues pruned to eliminate duplicates Z: 10 7.036 1.941 0.596 0.500 0.667 0.556 CB 1.136 10 residues pruned to eliminate duplicates Z: 10 9.570 1.952 0.642 0.371 0.778 0.444 CA 1.469 10 residues pruned to eliminate duplicates Z: 9 11.566 1.877 0.473 0.564 0.875 0.500 N 1.589 9 residues pruned to eliminate duplicates Z: 9 11.895 2.004 0.250 0.607 0.875 0.625 N 1.733 9 residues pruned to eliminate duplicates Z: 9 9.165 1.954 0.003 0.595 0.875 0.625 N 1.725 9 residues pruned to eliminate duplicates Z: 11 8.605 1.688 0.184 0.563 0.900 0.300 CA 1.423 11 residues pruned to eliminate duplicates Z: 9 6.142 1.816 0.039 0.463 0.750 0.500 C 1.594 9 residues pruned to eliminate duplicates Z: 8 8.988 1.957 0.183 0.564 1.000 0.714 CA 1.378 8 residues pruned to eliminate duplicates Z: 26 14.230 1.970 0.130 0.526 0.840 0.560 CA 1.484 26 residues pruned to eliminate duplicates Z: 21 14.895 1.985 0.365 0.561 0.800 0.500 CA 1.449 21 residues pruned to eliminate duplicates Z: 13 12.629 2.079 0.460 0.566 0.833 0.500 CB 1.352 13 residues pruned to eliminate duplicates Z: 29 17.182 1.904 0.619 0.518 0.750 0.643 CB 1.380 27 residues pruned to eliminate duplicates Z: 13 25.573 2.048 0.527 0.882 1.000 0.667 CA 1.709 13 residues pruned to eliminate duplicates Z: 15 13.911 1.998 0.346 0.580 0.857 0.714 CA 1.494 23 residues pruned to eliminate duplicates Z: 17 20.108 1.985 0.635 0.680 0.875 0.562 N 1.501 17 residues pruned to eliminate duplicates Z: 6 8.529 2.364 0.149 0.767 0.600 0.400 CB 1.847 6 residues pruned to eliminate duplicates Z: 23 23.112 1.899 0.742 0.725 0.864 0.591 CB 1.408 23 residues pruned to eliminate duplicates Z: 13 18.842 2.065 0.932 0.559 0.833 0.250 CB 1.545 13 residues pruned to eliminate duplicates Z: 21 25.093 1.948 0.742 0.788 0.900 0.550 CB 1.427 21 residues pruned to eliminate duplicates Z: 19 28.595 2.018 0.848 0.823 0.889 0.500 N 1.537 19 residues pruned to eliminate duplicates Z: 18 33.466 2.066 0.842 0.857 1.000 0.706 CB 1.572 18 residues pruned to eliminate duplicates Z: 20 29.578 2.033 0.855 0.840 0.895 0.421 CB 1.501 20 residues pruned to eliminate duplicates Z: 17 28.559 1.984 1.005 0.793 0.938 0.500 CB 1.480 17 residues pruned to eliminate duplicates Z: 7 19.457 2.085 0.632 0.819 1.000 1.000 CA 1.771 7 residues pruned to eliminate duplicates Z: 22 23.810 1.930 0.738 0.689 0.905 0.619 N 1.440 22 residues pruned to eliminate duplicates Z: 10 11.149 1.864 0.608 0.723 0.778 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 9 10.608 1.881 0.296 0.747 0.875 0.625 CB 1.411 9 residues pruned to eliminate duplicates Z: 11 3.938 1.685 0.512 0.212 0.600 0.400 CB 1.144 11 residues pruned to eliminate duplicates Z: 15 16.261 2.072 0.486 0.530 0.857 0.571 CB 1.599 15 residues pruned to eliminate duplicates Z: 14 6.680 1.856 0.340 0.315 0.692 0.308 CB 1.321 13 residues pruned to eliminate duplicates Z: 6 3.142 1.608 0.119 0.286 0.800 0.200 N 1.243 6 residues pruned to eliminate duplicates Z: 14 16.196 2.067 0.573 0.509 0.846 0.538 CB 1.618 14 residues pruned to eliminate duplicates Z: 14 18.106 2.081 0.681 0.531 0.846 0.462 CB 1.645 16 residues pruned to eliminate duplicates Z: 12 18.422 1.871 0.700 0.743 1.000 0.727 CA 1.405 12 residues pruned to eliminate duplicates Z: 16 12.831 1.912 0.471 0.445 0.800 0.467 CB 1.559 15 residues pruned to eliminate duplicates Z: 8 13.217 1.973 0.656 0.808 0.857 0.714 CA 1.364 8 residues pruned to eliminate duplicates Z: 19 15.374 1.923 0.655 0.419 0.778 0.333 CB 1.592 18 residues pruned to eliminate duplicates Z: 8 11.709 1.981 0.710 0.813 0.857 0.714 CA 1.161 8 residues pruned to eliminate duplicates Z: 19 13.752 1.940 0.499 0.461 0.778 0.389 CB 1.490 19 residues pruned to eliminate duplicates Z: 13 16.530 2.019 0.603 0.562 0.917 0.667 N 1.514 13 residues pruned to eliminate duplicates Z: 18 15.037 1.927 0.537 0.559 0.824 0.529 CB 1.411 18 residues pruned to eliminate duplicates Z: 17 15.265 1.982 0.459 0.599 0.812 0.500 CB 1.478 17 residues pruned to eliminate duplicates Z: 19 16.735 1.981 0.536 0.558 0.833 0.444 CB 1.470 19 residues pruned to eliminate duplicates Z: 20 14.591 1.897 0.452 0.739 0.947 0.684 CA 1.035 17 residues pruned to eliminate duplicates Z: 14 10.236 1.893 0.203 0.751 0.923 0.769 CB 1.079 14 residues pruned to eliminate duplicates Z: 12 6.774 1.692 0.624 0.330 0.909 0.364 N 0.985 11 residues pruned to eliminate duplicates Z: 9 4.995 1.586 0.306 0.629 0.750 0.375 CB 1.007 9 residues pruned to eliminate duplicates Z: 13 7.394 1.830 0.538 0.392 0.917 0.417 N 0.927 13 residues pruned to eliminate duplicates Z: 24 15.728 1.857 0.228 0.657 1.000 0.522 CA 1.243 22 residues pruned to eliminate duplicates Z: 18 18.336 1.816 0.542 0.892 1.000 0.706 CA 1.141 18 residues pruned to eliminate duplicates Z: 18 13.661 1.792 0.463 0.745 1.000 0.588 CB 1.015 18 residues pruned to eliminate duplicates Z: 20 15.764 1.935 0.571 0.700 0.842 0.632 CB 1.177 20 residues pruned to eliminate duplicates Z: 11 12.235 1.830 0.889 0.612 0.900 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 12 12.300 1.983 0.562 0.729 0.909 0.636 CB 1.072 12 residues pruned to eliminate duplicates Z: 16 15.601 1.990 0.433 0.738 0.933 0.600 CB 1.222 16 residues pruned to eliminate duplicates Z: 10 12.256 1.992 1.039 0.562 0.778 0.444 CB 1.218 10 residues pruned to eliminate duplicates Z: 9 17.660 2.002 0.899 0.806 1.000 0.625 CB 1.257 9 residues pruned to eliminate duplicates Z: 12 24.164 2.068 0.954 0.885 1.000 0.727 CB 1.302 12 residues pruned to eliminate duplicates Z: 16 20.215 1.865 0.997 0.759 0.933 0.667 CB 1.193 16 residues pruned to eliminate duplicates Z: 15 12.558 1.797 1.051 0.708 0.857 0.429 CB 0.879 15 residues pruned to eliminate duplicates Z: 15 10.975 1.815 0.857 0.692 0.857 0.571 CB 0.852 15 residues pruned to eliminate duplicates Z: 12 9.497 1.901 0.583 0.810 0.818 0.455 CB 0.888 12 residues pruned to eliminate duplicates Z: 13 10.696 1.908 0.522 0.672 0.833 0.500 CB 1.089 13 residues pruned to eliminate duplicates Z: 10 4.452 1.643 0.447 0.216 0.778 0.556 N 1.120 10 residues pruned to eliminate duplicates Z: 6 2.584 1.783 0.221 0.327 0.600 0.200 N 1.069 6 residues pruned to eliminate duplicates Z: 9 4.763 1.776 0.484 0.193 0.875 0.625 N 1.054 9 residues pruned to eliminate duplicates Z: 14 13.726 2.137 0.534 0.452 0.846 0.462 CB 1.441 17 residues pruned to eliminate duplicates Z: 14 13.217 1.957 0.466 0.670 0.846 0.615 CB 1.291 14 residues pruned to eliminate duplicates Z: 12 14.665 2.106 0.625 0.562 0.818 0.364 CB 1.487 12 residues pruned to eliminate duplicates Z: 18 13.319 2.087 0.289 0.561 0.824 0.529 CB 1.375 18 residues pruned to eliminate duplicates Z: 14 10.556 2.082 0.331 0.447 0.846 0.538 CB 1.318 14 residues pruned to eliminate duplicates Z: 24 15.412 2.030 0.531 0.518 0.739 0.609 CB 1.374 24 residues pruned to eliminate duplicates Z: 12 26.618 2.098 1.041 0.783 1.000 0.636 CB 1.461 12 residues pruned to eliminate duplicates Z: 18 20.931 2.146 0.587 0.675 0.882 0.529 CB 1.438 18 residues pruned to eliminate duplicates Z: 11 24.826 2.210 0.710 0.859 1.000 0.400 CA 1.529 11 residues pruned to eliminate duplicates Z: 21 16.535 2.113 0.410 0.525 0.750 0.500 CB 1.615 21 residues pruned to eliminate duplicates Z: 25 15.457 2.040 0.518 0.486 0.708 0.417 CB 1.458 25 residues pruned to eliminate duplicates Z: 22 19.052 2.097 0.488 0.570 0.857 0.238 CB 1.452 22 residues pruned to eliminate duplicates Z: 21 12.944 2.050 0.350 0.481 0.800 0.350 CB 1.332 21 residues pruned to eliminate duplicates Z: 26 18.025 1.973 0.584 0.504 0.800 0.400 CB 1.436 24 residues pruned to eliminate duplicates 273 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 11 E: 11 F: 12 G: 6 H: 20 I: 19 J: 12 K: 22 L: 35 M: 19 N: 24 O: 26 P: 15 Q: 19 CC for partial structure against native data = 21.49 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.455, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.524, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3302 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 628 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 17.536 1.952 0.591 0.809 0.818 0.636 CB 1.589 B: 13 16.604 2.037 0.492 0.805 0.917 0.750 CB 1.318 C: 10 9.446 1.983 0.460 0.870 1.000 0.556 CB 0.794 D: 12 17.326 2.055 0.594 0.801 1.000 0.727 CB 1.225 12 residues pruned to eliminate duplicates E: 10 12.626 1.794 0.736 0.818 0.889 0.667 CB 1.153 F: 14 18.058 1.835 0.366 0.926 1.000 0.769 CA 1.401 G: 13 16.291 1.776 0.493 0.807 0.917 0.667 CB 1.481 13 residues pruned to eliminate duplicates H: 17 33.785 2.092 0.799 0.936 1.000 0.438 N 1.563 12 residues pruned to eliminate duplicates I: 12 9.789 1.920 0.032 0.837 1.000 0.909 CB 1.114 10 residues pruned to eliminate duplicates J: 13 15.837 1.913 0.781 0.868 0.917 0.833 CA 1.070 K: 8 10.480 1.880 0.402 0.696 1.000 0.714 CB 1.257 L: 10 12.944 2.018 0.453 0.801 0.889 0.667 CB 1.271 10 residues pruned to eliminate duplicates M: 6 3.057 1.518 -0.025 0.663 0.800 0.600 CB 0.993 N: 11 9.355 1.623 0.571 0.898 0.900 0.900 CB 0.922 O: 7 6.396 2.041 0.050 0.636 0.833 0.833 CA 1.288 7 residues pruned to eliminate duplicates P: 7 5.518 1.942 0.048 0.641 0.833 0.667 CB 1.164 7 residues pruned to eliminate duplicates Q: 22 25.359 1.860 0.442 0.908 1.000 0.714 CB 1.466 20 residues pruned to eliminate duplicates R: 12 15.820 1.918 1.037 0.912 1.000 0.636 CB 0.864 S: 12 12.606 1.877 1.224 0.839 0.818 0.455 CB 0.831 10 residues pruned to eliminate duplicates T: 7 10.980 1.735 1.089 0.860 0.833 0.500 N 1.091 U: 9 7.012 1.719 0.766 0.719 0.750 0.500 CB 0.894 7 residues pruned to eliminate duplicates V: 8 7.061 2.037 -0.271 0.869 1.000 0.857 CB 1.314 8 residues pruned to eliminate duplicates W: 14 13.858 1.891 0.405 0.872 1.000 0.692 CB 1.054 X: 7 8.926 2.161 0.183 0.780 0.833 0.667 N 1.336 Y: 17 24.740 2.046 0.594 0.919 1.000 0.875 CB 1.337 24 residues pruned to eliminate duplicates Z: 9 15.004 2.003 0.216 0.824 1.000 0.875 N 1.645 8 residues pruned to eliminate duplicates Z: 12 15.348 1.790 0.619 0.845 0.909 0.818 CB 1.306 13 residues pruned to eliminate duplicates Z: 7 4.632 1.624 0.437 0.617 1.000 0.500 CB 0.725 Z: 7 4.668 1.805 0.128 0.392 0.833 0.833 N 1.259 Z: 11 15.424 1.833 0.568 0.839 1.000 0.900 CB 1.267 10 residues pruned to eliminate duplicates Z: 6 9.985 1.949 0.453 0.780 1.000 0.400 CA 1.232 6 residues pruned to eliminate duplicates Z: 14 10.761 1.783 0.352 0.729 0.846 0.769 CB 1.190 14 residues pruned to eliminate duplicates Z: 12 13.639 2.074 0.822 0.543 0.727 0.545 CB 1.434 11 residues pruned to eliminate duplicates Z: 6 12.987 1.997 0.401 0.853 1.000 0.800 N 1.534 7 residues pruned to eliminate duplicates Z: 19 24.055 1.872 0.778 0.890 0.944 0.722 CB 1.297 16 residues pruned to eliminate duplicates Z: 10 12.973 2.014 0.553 0.782 1.000 0.889 CA 1.079 10 residues pruned to eliminate duplicates Z: 12 20.230 1.918 0.603 0.886 1.000 0.727 N 1.431 12 residues pruned to eliminate duplicates Z: 12 11.932 1.896 0.244 0.854 1.000 0.727 CB 1.126 12 residues pruned to eliminate duplicates Z: 19 27.712 2.014 0.743 0.896 0.944 0.611 CB 1.412 19 residues pruned to eliminate duplicates Z: 7 7.839 1.687 0.699 0.775 0.667 0.667 N 1.314 5 residues pruned to eliminate duplicates Z: 7 6.209 1.757 0.271 0.567 0.833 0.500 CB 1.276 Z: 7 10.986 1.829 1.153 0.816 1.000 0.667 CB 0.866 Z: 19 21.525 1.958 0.597 0.888 0.944 0.778 CB 1.238 19 residues pruned to eliminate duplicates Z: 6 2.836 1.798 0.247 0.291 0.800 0.600 CB 0.894 Z: 8 11.367 1.798 0.800 0.860 0.857 0.857 CA 1.138 8 residues pruned to eliminate duplicates Z: 11 20.124 2.175 0.738 0.853 0.900 0.600 CB 1.383 12 residues pruned to eliminate duplicates Z: 8 5.999 1.643 0.415 0.404 0.857 0.429 CB 1.258 Z: 8 10.928 2.037 0.100 0.869 1.000 0.857 CB 1.346 8 residues pruned to eliminate duplicates Z: 8 6.234 1.630 0.402 0.398 0.857 0.286 CB 1.341 6 residues pruned to eliminate duplicates Z: 6 7.173 1.357 0.658 0.846 1.000 0.800 CA 1.060 6 residues pruned to eliminate duplicates Z: 8 7.937 1.970 0.180 0.742 1.000 0.714 CA 1.039 8 residues pruned to eliminate duplicates Z: 7 8.533 1.776 1.046 0.616 0.833 0.500 CB 1.030 7 residues pruned to eliminate duplicates Z: 8 9.852 1.789 0.176 0.876 1.000 0.857 CB 1.287 Z: 17 22.442 1.924 0.722 0.863 0.875 0.562 CB 1.420 19 residues pruned to eliminate duplicates Z: 15 25.698 2.045 0.531 0.912 1.000 0.929 CB 1.554 15 residues pruned to eliminate duplicates Z: 13 9.319 1.569 0.288 0.709 1.000 0.833 CA 1.101 Z: 8 8.835 1.776 0.661 0.794 0.857 0.429 CB 1.020 7 residues pruned to eliminate duplicates Z: 18 16.489 1.741 0.285 0.882 1.000 0.824 CB 1.294 18 residues pruned to eliminate duplicates Z: 13 12.428 1.772 0.296 0.844 1.000 0.667 CA 1.162 13 residues pruned to eliminate duplicates Z: 18 16.495 1.958 0.383 0.887 0.882 0.765 CA 1.207 22 residues pruned to eliminate duplicates Z: 8 13.411 2.035 0.492 0.823 1.000 0.714 CB 1.262 8 residues pruned to eliminate duplicates Z: 12 14.516 1.860 0.560 0.742 1.000 0.909 N 1.214 Z: 21 14.806 1.757 0.373 0.833 0.950 0.850 CB 1.084 21 residues pruned to eliminate duplicates Z: 17 28.045 1.977 0.818 0.832 1.000 0.438 N 1.464 17 residues pruned to eliminate duplicates Z: 16 22.397 1.969 0.875 0.827 0.933 0.600 CB 1.264 16 residues pruned to eliminate duplicates Z: 7 5.449 1.821 0.250 0.521 0.833 0.667 CB 1.149 6 1.410 1.297 -0.117 0.255 0.800 0.800 C 0.912 ? Z: 7 4.494 1.872 0.292 0.618 0.667 0.500 CB 1.017 Z: 8 6.713 1.973 0.189 0.732 0.857 0.714 CA 1.024 8 residues pruned to eliminate duplicates Z: 6 3.272 1.577 0.798 0.650 0.600 0.400 CB 0.748 Z: 10 7.466 1.588 0.286 0.886 1.000 1.000 CB 0.879 10 residues pruned to eliminate duplicates Z: 12 6.364 1.715 0.305 0.439 0.727 0.455 CB 1.255 Z: 12 6.054 1.540 0.471 0.515 0.818 0.545 CB 0.970 Z: 7 5.440 1.668 0.204 0.785 1.000 0.833 CB 0.861 7 residues pruned to eliminate duplicates Z: 8 10.929 1.795 0.697 0.750 0.857 0.571 CA 1.266 7 residues pruned to eliminate duplicates Z: 7 5.578 1.716 0.568 0.568 0.667 0.667 CB 1.189 Z: 13 13.106 1.788 0.222 0.831 1.000 0.750 CB 1.301 13 residues pruned to eliminate duplicates Z: 15 10.305 1.855 0.321 0.820 1.000 0.714 CA 0.852 15 residues pruned to eliminate duplicates Z: 12 13.785 1.933 0.736 0.892 0.818 0.818 CA 1.087 12 residues pruned to eliminate duplicates Z: 16 11.555 1.980 0.015 0.846 0.933 0.867 CB 1.182 16 residues pruned to eliminate duplicates Z: 13 5.471 1.544 0.248 0.286 0.833 0.417 CB 1.251 Z: 10 4.641 1.607 0.065 0.518 0.889 0.556 CB 1.000 10 residues pruned to eliminate duplicates Z: 12 11.494 1.740 0.471 0.748 1.000 0.727 N 1.085 9 residues pruned to eliminate duplicates Z: 15 10.049 1.749 0.640 0.622 0.786 0.500 CB 1.062 16 residues pruned to eliminate duplicates Z: 11 4.341 1.827 0.032 0.297 0.700 0.200 CB 1.306 7 residues pruned to eliminate duplicates Z: 8 9.972 1.971 0.272 0.755 0.857 0.429 N 1.397 8 residues pruned to eliminate duplicates Z: 12 14.375 1.749 0.484 0.737 1.000 0.455 CA 1.350 12 residues pruned to eliminate duplicates Z: 7 5.480 1.609 0.731 0.701 0.833 0.833 CB 0.803 Z: 11 2.317 1.345 0.280 0.242 0.600 0.400 CB 0.956 Z: 13 7.623 1.816 0.185 0.386 0.833 0.500 CB 1.385 10 residues pruned to eliminate duplicates Z: 18 33.991 2.097 0.821 0.907 1.000 0.765 CB 1.534 18 residues pruned to eliminate duplicates Z: 7 3.227 1.694 0.090 0.396 0.667 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 13 12.568 1.827 0.799 0.817 0.917 0.583 CB 0.914 13 residues pruned to eliminate duplicates Z: 14 17.387 1.858 0.361 0.931 1.000 0.923 CB 1.333 14 residues pruned to eliminate duplicates Z: 7 12.609 1.893 0.506 0.852 1.000 0.500 CA 1.337 Z: 7 5.184 1.572 0.623 0.676 0.833 0.667 CB 0.846 Z: 10 3.339 1.882 0.229 0.306 0.556 0.444 N 1.074 10 residues pruned to eliminate duplicates Z: 8 18.357 2.027 0.914 0.850 1.000 0.571 CB 1.325 8 residues pruned to eliminate duplicates Z: 8 11.128 1.630 0.979 0.777 0.857 0.571 CB 1.191 8 residues pruned to eliminate duplicates Z: 14 18.159 1.964 0.346 0.887 1.000 0.846 CB 1.374 12 residues pruned to eliminate duplicates Z: 7 9.727 1.708 0.311 0.841 1.000 0.667 CA 1.323 7 residues pruned to eliminate duplicates Z: 7 4.690 1.423 0.366 0.451 0.833 0.333 N 1.243 Z: 16 27.334 1.981 0.944 0.878 0.933 0.600 CB 1.425 16 residues pruned to eliminate duplicates Z: 9 11.880 1.761 0.750 0.784 0.875 0.625 CB 1.213 8 residues pruned to eliminate duplicates Z: 9 9.671 1.845 0.429 0.567 0.875 0.500 CB 1.389 10 residues pruned to eliminate duplicates Z: 17 5.939 1.923 0.483 0.234 0.562 0.312 CB 1.261 Z: 17 21.641 2.036 0.343 0.902 0.938 0.688 CB 1.505 17 residues pruned to eliminate duplicates Z: 9 7.409 1.880 0.303 0.613 0.875 0.500 CB 1.098 11 residues pruned to eliminate duplicates Z: 14 16.992 1.929 0.782 0.821 0.846 0.692 CB 1.226 14 residues pruned to eliminate duplicates Z: 8 5.465 1.627 0.002 0.681 1.000 0.714 CA 1.073 8 residues pruned to eliminate duplicates Z: 10 14.914 2.088 0.735 0.833 0.889 0.889 CA 1.158 10 residues pruned to eliminate duplicates Z: 13 17.568 1.794 0.422 0.919 1.000 0.833 CB 1.400 13 residues pruned to eliminate duplicates Z: 10 17.866 2.036 0.954 0.887 0.889 0.889 CA 1.215 10 residues pruned to eliminate duplicates Z: 12 9.534 1.845 0.218 0.781 1.000 0.727 CB 0.999 11 residues pruned to eliminate duplicates Z: 6 15.300 1.909 0.859 0.871 1.000 0.600 CB 1.406 12 residues pruned to eliminate duplicates Z: 9 12.794 1.834 0.827 0.752 0.875 0.625 CB 1.232 10 residues pruned to eliminate duplicates Z: 9 11.661 1.934 0.231 0.803 1.000 0.750 N 1.329 8 residues pruned to eliminate duplicates Z: 6 8.823 1.914 0.661 0.569 0.800 0.400 CA 1.452 6 residues pruned to eliminate duplicates Z: 11 12.026 2.016 0.269 0.888 1.000 0.900 CB 1.071 11 residues pruned to eliminate duplicates Z: 12 4.556 1.696 0.325 0.289 0.727 0.364 CB 1.065 Z: 9 13.711 1.819 0.598 0.841 1.000 0.875 CB 1.244 9 residues pruned to eliminate duplicates Z: 11 10.960 1.912 0.146 0.728 0.900 0.600 CB 1.432 11 residues pruned to eliminate duplicates Z: 11 14.211 1.565 0.807 0.841 1.000 0.300 C 1.185 25 residues pruned to eliminate duplicates Z: 6 11.945 1.973 0.309 0.819 1.000 1.000 CA 1.568 Z: 17 12.373 2.044 0.117 0.506 0.875 0.688 CB 1.539 27 residues pruned to eliminate duplicates Z: 9 7.890 1.738 0.418 0.700 0.750 0.375 CA 1.257 10 residues pruned to eliminate duplicates Z: 7 9.709 1.693 0.379 0.716 1.000 0.500 CA 1.397 7 residues pruned to eliminate duplicates Z: 6 3.420 1.872 -0.131 0.588 0.800 0.800 CB 1.080 6 residues pruned to eliminate duplicates Z: 6 6.015 1.788 0.280 0.743 1.000 0.800 CA 0.946 6 residues pruned to eliminate duplicates Z: 6 3.122 1.370 0.181 0.476 0.800 0.600 O 1.106 Z: 9 5.422 1.611 0.391 0.510 0.625 0.375 CB 1.354 Z: 9 8.242 1.722 0.438 0.639 1.000 0.625 CB 1.033 9 residues pruned to eliminate duplicates Z: 12 16.877 1.959 0.283 0.909 1.000 0.818 CA 1.436 12 residues pruned to eliminate duplicates Z: 9 6.595 1.696 0.708 0.314 0.875 0.500 N 1.130 Z: 9 3.880 1.348 0.578 0.357 0.750 0.500 N 1.004 Z: 7 2.737 1.547 0.319 0.331 0.833 0.667 O 0.791 Z: 6 3.089 1.519 0.879 0.328 0.600 0.400 N 0.975 Z: 7 8.678 1.610 0.562 0.613 1.000 0.833 N 1.265 13 residues pruned to eliminate duplicates Z: 13 17.013 1.952 0.446 0.856 1.000 0.667 CA 1.283 13 residues pruned to eliminate duplicates Z: 13 17.163 1.905 0.633 0.748 0.833 0.583 CB 1.531 13 residues pruned to eliminate duplicates Z: 7 4.361 1.665 0.138 0.525 1.000 0.500 CB 0.917 Z: 8 3.493 1.741 0.240 0.332 0.714 0.286 CB 1.029 Z: 7 5.559 1.711 0.851 0.364 0.667 0.333 CB 1.245 Z: 10 8.061 1.951 0.681 0.351 0.667 0.333 CB 1.444 10 residues pruned to eliminate duplicates Z: 9 6.661 1.634 0.230 0.774 1.000 1.000 N 0.920 Z: 19 14.464 1.758 0.563 0.737 0.833 0.556 CA 1.203 21 residues pruned to eliminate duplicates Z: 11 12.243 1.910 0.383 0.738 0.900 0.500 CB 1.316 12 residues pruned to eliminate duplicates Z: 17 26.627 2.015 0.616 0.880 1.000 0.812 CB 1.481 17 residues pruned to eliminate duplicates Z: 7 4.587 1.430 0.157 0.724 0.833 0.667 CB 1.110 Z: 6 2.558 1.547 0.199 0.401 0.800 0.400 N 0.856 Z: 7 10.561 1.993 0.426 0.720 0.833 0.667 CB 1.493 8 residues pruned to eliminate duplicates Z: 6 6.880 1.814 0.029 0.834 1.000 1.000 CA 1.236 13 residues pruned to eliminate duplicates Z: 11 4.366 1.556 0.104 0.404 0.900 0.400 CB 0.988 Z: 8 6.977 1.776 0.301 0.826 0.857 0.857 CB 1.004 8 residues pruned to eliminate duplicates Z: 6 2.959 1.273 0.615 0.561 0.800 0.400 C 0.759 Z: 14 11.026 1.821 0.471 0.461 0.769 0.538 CB 1.544 15 residues pruned to eliminate duplicates Z: 6 4.207 1.421 0.255 0.495 1.000 0.800 CB 1.060 6 residues pruned to eliminate duplicates Z: 7 3.563 1.439 0.223 0.514 0.833 0.667 N 0.977 Z: 10 2.234 1.692 -0.028 0.338 0.667 0.556 CB 0.810 10 residues pruned to eliminate duplicates Z: 22 22.971 1.895 0.722 0.817 0.857 0.476 CB 1.361 21 residues pruned to eliminate duplicates 6 1.202 1.086 0.032 0.411 0.800 0.400 CB 0.658 ? Z: 8 3.011 1.893 0.031 0.333 0.714 0.571 CB 0.981 Z: 15 5.616 1.327 0.585 0.317 0.857 0.286 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 3.130 1.453 0.244 0.469 1.000 1.000 N 0.800 6 residues pruned to eliminate duplicates 6 1.634 1.487 0.009 0.300 0.600 0.400 CB 1.014 ? Z: 10 7.565 1.717 0.390 0.614 0.889 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 10 4.385 1.452 0.615 0.258 0.778 0.444 CB 1.057 Z: 6 3.009 1.291 1.091 0.303 0.800 0.200 C 0.775 Z: 6 3.286 1.236 0.566 0.534 0.800 0.600 N 0.918 Z: 7 2.244 1.690 0.338 0.270 0.833 0.333 CB 0.631 Z: 7 7.825 1.638 0.578 0.686 0.833 0.833 O 1.251 7 residues pruned to eliminate duplicates Z: 8 13.999 1.935 0.648 0.779 0.857 0.429 N 1.514 8 residues pruned to eliminate duplicates Z: 8 12.065 1.784 0.599 0.707 0.857 0.429 N 1.544 9 residues pruned to eliminate duplicates Z: 13 8.001 1.727 0.468 0.452 0.833 0.583 CB 1.148 11 residues pruned to eliminate duplicates Z: 6 2.296 1.285 0.054 0.474 1.000 0.600 CB 0.778 Z: 9 15.529 2.076 0.500 0.724 1.000 0.625 CA 1.439 9 residues pruned to eliminate duplicates Z: 8 9.939 1.710 0.746 0.722 0.857 0.571 CB 1.201 9 residues pruned to eliminate duplicates Z: 9 9.189 1.912 0.619 0.681 0.625 0.500 CA 1.422 9 residues pruned to eliminate duplicates Z: 7 2.324 1.827 0.067 0.279 0.500 0.333 CB 1.250 Z: 13 12.611 1.772 0.357 0.821 0.917 0.750 CA 1.250 13 residues pruned to eliminate duplicates Z: 16 18.574 1.786 0.508 0.871 1.000 0.800 CB 1.299 16 residues pruned to eliminate duplicates Z: 10 2.704 1.371 0.183 0.336 0.778 0.444 CB 0.855 Z: 16 5.859 1.587 0.824 0.420 0.733 0.400 CB 0.775 Z: 7 6.268 1.701 0.187 0.688 0.833 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 8 3.394 1.334 0.448 0.203 0.857 0.571 N 1.102 Z: 8 2.584 1.275 0.635 0.439 0.857 0.571 CB 0.582 Z: 15 3.552 1.543 0.128 0.285 0.643 0.429 CB 1.080 8 residues pruned to eliminate duplicates Z: 12 11.106 1.800 0.740 0.601 0.818 0.455 CB 1.187 12 residues pruned to eliminate duplicates Z: 9 3.391 1.575 0.208 0.488 0.875 0.250 CB 0.729 9 residues pruned to eliminate duplicates Z: 10 3.555 1.325 0.506 0.509 0.778 0.556 N 0.756 7 1.399 1.308 0.120 0.326 0.833 0.500 O 0.567 ? Z: 7 5.105 1.676 0.279 0.360 0.833 0.500 CA 1.356 Z: 6 2.391 1.298 0.953 0.597 0.800 0.600 N 0.481 Z: 13 14.309 1.698 0.638 0.753 1.000 0.750 CB 1.186 13 residues pruned to eliminate duplicates Z: 15 11.032 1.763 0.683 0.636 0.714 0.643 CB 1.225 15 residues pruned to eliminate duplicates Z: 6 4.760 1.627 0.432 0.473 0.800 0.400 CB 1.174 Z: 9 5.245 1.630 0.194 0.504 0.875 0.625 N 1.084 9 residues pruned to eliminate duplicates Z: 6 7.742 2.003 0.445 0.461 1.000 0.800 CA 1.244 6 residues pruned to eliminate duplicates 6 1.549 1.309 0.208 0.286 0.600 0.400 N 0.928 ? Z: 10 3.483 1.441 0.181 0.251 0.778 0.333 N 1.168 10 residues pruned to eliminate duplicates Z: 6 2.164 1.298 0.300 0.413 0.800 0.200 CA 0.785 6 residues pruned to eliminate duplicates Z: 7 2.799 1.196 0.533 0.255 1.000 0.167 O 0.825 Z: 9 2.979 1.273 0.336 0.268 0.875 0.500 CB 0.922 6 residues pruned to eliminate duplicates Z: 7 5.175 1.371 0.619 0.673 0.833 0.667 CA 0.974 Z: 8 10.633 1.950 0.399 0.700 1.000 0.286 CA 1.229 8 residues pruned to eliminate duplicates Z: 14 9.460 1.683 0.396 0.745 0.923 0.615 CB 0.971 14 residues pruned to eliminate duplicates Z: 10 8.237 1.794 0.268 0.555 0.889 0.778 CB 1.287 10 residues pruned to eliminate duplicates Z: 13 7.609 1.537 0.416 0.470 0.750 0.333 CA 1.388 13 residues pruned to eliminate duplicates Z: 8 11.788 1.718 0.447 0.705 1.000 0.429 N 1.488 10 residues pruned to eliminate duplicates Z: 8 4.486 1.572 0.606 0.362 0.857 0.286 CB 0.909 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 6.236 1.880 0.364 0.324 0.786 0.357 CB 1.003 7 residues pruned to eliminate duplicates Z: 7 13.574 1.840 0.890 0.834 1.000 0.667 CB 1.195 9 residues pruned to eliminate duplicates Z: 8 11.475 1.863 0.449 0.849 0.857 0.429 N 1.389 8 residues pruned to eliminate duplicates Z: 9 8.830 1.794 0.520 0.619 0.750 0.625 CB 1.364 9 residues pruned to eliminate duplicates Z: 13 6.779 1.577 0.633 0.521 0.667 0.667 CB 1.117 13 residues pruned to eliminate duplicates Z: 8 10.287 1.836 0.462 0.811 0.857 0.571 CB 1.289 8 residues pruned to eliminate duplicates Z: 9 7.977 1.700 0.179 0.512 1.000 0.500 CB 1.391 22 residues pruned to eliminate duplicates Z: 6 3.710 1.707 0.047 0.303 0.800 0.600 C 1.444 Z: 6 5.493 1.532 0.472 0.608 0.800 0.400 CB 1.228 Z: 6 6.193 1.576 0.669 0.542 0.800 0.200 CA 1.263 6 residues pruned to eliminate duplicates Z: 7 7.803 1.403 0.794 0.610 1.000 0.833 CB 1.140 6 residues pruned to eliminate duplicates Z: 7 8.644 1.725 0.616 0.729 1.000 0.333 CB 1.030 7 residues pruned to eliminate duplicates Z: 10 6.241 1.911 0.194 0.453 0.778 0.333 CA 1.230 10 residues pruned to eliminate duplicates Z: 10 9.990 2.104 0.421 0.531 0.778 0.444 CA 1.389 10 residues pruned to eliminate duplicates Z: 9 6.810 2.074 0.210 0.495 0.750 0.500 N 1.285 9 residues pruned to eliminate duplicates Z: 8 7.849 2.138 0.120 0.607 0.857 0.571 CA 1.306 8 residues pruned to eliminate duplicates Z: 12 12.084 1.948 0.513 0.621 0.909 0.545 N 1.213 12 residues pruned to eliminate duplicates Z: 11 14.680 2.019 0.438 0.717 0.900 0.600 N 1.459 12 residues pruned to eliminate duplicates Z: 11 14.858 1.955 0.302 0.783 1.000 0.600 N 1.439 11 residues pruned to eliminate duplicates Z: 15 8.535 1.573 0.464 0.587 0.929 0.429 N 0.982 10 residues pruned to eliminate duplicates Z: 13 11.115 1.810 0.286 0.732 1.000 0.667 CB 1.119 13 residues pruned to eliminate duplicates Z: 13 9.330 1.737 0.215 0.680 0.917 0.667 CB 1.180 13 residues pruned to eliminate duplicates Z: 13 10.521 1.813 0.178 0.763 1.000 0.667 CB 1.126 13 residues pruned to eliminate duplicates Z: 11 11.992 1.860 0.563 0.666 1.000 0.600 CB 1.119 11 residues pruned to eliminate duplicates Z: 10 9.635 2.008 0.608 0.808 0.778 0.667 CB 0.978 10 residues pruned to eliminate duplicates Z: 12 8.195 1.806 0.629 0.612 0.818 0.455 CB 0.924 12 residues pruned to eliminate duplicates Z: 9 15.829 2.152 0.477 0.853 1.000 0.875 CB 1.301 11 residues pruned to eliminate duplicates Z: 10 11.149 2.002 0.238 0.864 1.000 0.556 CB 1.099 10 residues pruned to eliminate duplicates Z: 16 11.030 1.657 0.401 0.608 0.933 0.533 CB 1.186 16 residues pruned to eliminate duplicates Z: 10 9.297 1.898 0.157 0.556 0.889 0.556 CB 1.503 11 residues pruned to eliminate duplicates Z: 6 4.531 1.415 0.325 0.696 0.800 0.400 N 1.129 6 residues pruned to eliminate duplicates Z: 6 4.545 1.394 0.283 0.853 0.800 0.400 CB 1.050 6 residues pruned to eliminate duplicates Z: 7 4.747 1.498 0.517 0.409 0.833 0.667 CB 1.126 7 residues pruned to eliminate duplicates Z: 15 16.694 1.918 0.525 0.802 1.000 0.500 CB 1.171 15 residues pruned to eliminate duplicates Z: 11 15.900 1.930 0.507 0.777 1.000 0.500 CB 1.354 11 residues pruned to eliminate duplicates Z: 11 10.178 1.837 0.267 0.690 0.900 0.400 CB 1.292 11 residues pruned to eliminate duplicates Z: 10 9.792 2.022 0.224 0.813 0.778 0.556 CB 1.291 10 residues pruned to eliminate duplicates Z: 16 13.207 1.829 0.771 0.646 0.800 0.667 CB 1.148 16 residues pruned to eliminate duplicates Z: 17 14.670 1.918 0.749 0.483 0.750 0.312 CB 1.482 17 residues pruned to eliminate duplicates Z: 17 25.108 2.023 0.908 0.790 0.812 0.500 CA 1.550 17 residues pruned to eliminate duplicates Z: 18 30.853 2.032 0.695 0.903 1.000 0.471 CB 1.548 18 residues pruned to eliminate duplicates Z: 12 21.127 1.976 0.774 0.820 1.000 0.364 CB 1.377 12 residues pruned to eliminate duplicates Z: 19 24.926 2.016 0.771 0.761 0.833 0.333 CB 1.565 19 residues pruned to eliminate duplicates Z: 21 19.458 1.935 0.700 0.663 0.850 0.300 CB 1.338 21 residues pruned to eliminate duplicates Z: 18 21.726 2.057 0.562 0.796 0.824 0.412 CB 1.536 18 residues pruned to eliminate duplicates Z: 10 11.381 1.941 0.978 0.743 0.778 0.667 CB 1.022 10 residues pruned to eliminate duplicates Z: 19 27.850 2.008 0.798 0.764 0.944 0.389 CB 1.523 19 residues pruned to eliminate duplicates Z: 18 18.236 1.867 0.950 0.659 0.824 0.412 CB 1.273 18 residues pruned to eliminate duplicates Z: 11 17.564 1.968 0.993 0.751 0.900 0.600 CB 1.258 11 residues pruned to eliminate duplicates Z: 17 9.445 1.771 0.359 0.470 0.938 0.500 CB 1.079 17 residues pruned to eliminate duplicates Z: 12 14.491 1.884 0.613 0.610 1.000 0.636 CB 1.295 12 residues pruned to eliminate duplicates Z: 17 16.648 1.865 0.548 0.759 0.938 0.562 CB 1.221 17 residues pruned to eliminate duplicates Z: 15 17.698 1.885 0.532 0.799 0.929 0.714 CB 1.358 15 residues pruned to eliminate duplicates Z: 10 19.713 2.141 0.685 0.684 1.000 0.667 CA 1.539 10 residues pruned to eliminate duplicates Z: 18 14.893 1.752 0.465 0.710 0.882 0.706 CA 1.318 18 residues pruned to eliminate duplicates Z: 15 19.229 1.877 0.563 0.829 0.929 0.786 CA 1.418 15 residues pruned to eliminate duplicates Z: 18 15.528 1.829 0.685 0.718 0.824 0.647 CB 1.217 18 residues pruned to eliminate duplicates Z: 16 22.189 1.965 0.572 0.823 1.000 0.467 CB 1.402 16 residues pruned to eliminate duplicates Z: 14 17.719 1.944 0.533 0.774 0.923 0.692 CB 1.402 14 residues pruned to eliminate duplicates Z: 13 9.984 1.796 0.506 0.488 0.833 0.500 CA 1.294 13 residues pruned to eliminate duplicates Z: 10 7.157 1.712 0.334 0.549 1.000 0.556 CB 0.997 6 residues pruned to eliminate duplicates Z: 11 16.477 1.854 0.786 0.866 0.900 0.700 CB 1.280 11 residues pruned to eliminate duplicates Z: 8 6.391 1.769 0.487 0.556 0.857 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 14 18.683 1.906 0.571 0.789 1.000 0.538 CB 1.343 14 residues pruned to eliminate duplicates Z: 7 4.318 1.748 0.315 0.438 0.833 0.167 CB 0.982 7 residues pruned to eliminate duplicates Z: 8 3.796 1.520 0.046 0.476 1.000 0.286 CB 0.925 9 residues pruned to eliminate duplicates Z: 8 3.294 1.661 0.278 0.296 0.714 0.143 CB 1.032 6 residues pruned to eliminate duplicates Z: 7 11.231 1.868 0.535 0.806 1.000 0.333 CB 1.225 7 residues pruned to eliminate duplicates Z: 13 18.286 1.884 0.817 0.656 1.000 0.500 CB 1.335 15 residues pruned to eliminate duplicates Z: 10 12.116 1.605 1.092 0.789 1.000 0.556 CB 0.933 10 residues pruned to eliminate duplicates Z: 12 18.040 1.944 0.706 0.676 1.000 0.455 CB 1.395 13 residues pruned to eliminate duplicates Z: 7 12.345 1.908 1.331 0.749 0.833 0.500 CB 1.088 8 residues pruned to eliminate duplicates Z: 7 16.217 1.882 1.241 0.780 1.000 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 14 13.535 1.789 0.778 0.530 0.923 0.538 CB 1.241 14 residues pruned to eliminate duplicates Z: 9 14.676 1.987 0.960 0.629 0.875 0.500 CB 1.348 9 residues pruned to eliminate duplicates Z: 9 2.113 1.662 0.097 0.240 0.750 0.250 CB 0.738 9 residues pruned to eliminate duplicates Z: 7 3.041 1.703 0.402 0.289 0.667 0.167 N 0.988 4 residues pruned to eliminate duplicates Z: 6 2.895 1.532 0.618 0.458 0.800 0.600 CB 0.681 6 residues pruned to eliminate duplicates Z: 18 12.533 1.823 0.582 0.455 0.824 0.471 CB 1.341 18 residues pruned to eliminate duplicates Z: 14 11.105 1.835 0.602 0.405 0.923 0.462 N 1.254 14 residues pruned to eliminate duplicates Z: 12 12.027 1.661 0.813 0.800 0.818 0.364 CA 1.132 12 residues pruned to eliminate duplicates Z: 10 6.455 1.848 0.281 0.507 0.667 0.444 N 1.353 10 residues pruned to eliminate duplicates Z: 16 6.946 1.679 0.315 0.387 0.800 0.400 N 1.145 16 residues pruned to eliminate duplicates Z: 21 11.322 1.707 0.703 0.486 0.750 0.400 N 1.177 21 residues pruned to eliminate duplicates Z: 14 7.664 1.839 0.522 0.413 0.769 0.154 N 1.080 14 residues pruned to eliminate duplicates Z: 15 12.937 1.798 0.633 0.555 0.857 0.214 CB 1.302 14 residues pruned to eliminate duplicates Z: 15 11.800 1.713 0.646 0.692 0.929 0.500 CB 1.010 15 residues pruned to eliminate duplicates Z: 13 6.128 1.829 0.382 0.412 0.750 0.167 CB 1.023 13 residues pruned to eliminate duplicates Z: 23 21.807 1.856 0.665 0.593 1.000 0.318 CA 1.376 22 residues pruned to eliminate duplicates Z: 22 16.962 1.769 0.537 0.712 0.952 0.429 CB 1.179 22 residues pruned to eliminate duplicates Z: 14 20.089 1.754 1.088 0.737 1.000 0.462 CA 1.231 14 residues pruned to eliminate duplicates Z: 12 8.319 1.618 0.292 0.704 0.909 0.727 CA 1.096 12 residues pruned to eliminate duplicates Z: 8 9.134 1.910 0.430 0.666 0.857 0.571 CA 1.264 8 residues pruned to eliminate duplicates Z: 10 5.601 1.757 0.468 0.517 0.667 0.444 CB 1.067 10 residues pruned to eliminate duplicates Z: 9 8.841 1.874 0.559 0.577 0.875 0.375 CA 1.136 9 residues pruned to eliminate duplicates Z: 11 8.748 1.792 0.690 0.503 0.800 0.500 CB 1.138 11 residues pruned to eliminate duplicates Z: 7 7.216 1.724 0.422 0.570 0.833 0.500 CB 1.348 Z: 9 6.532 1.719 0.505 0.471 0.750 0.375 N 1.226 9 residues pruned to eliminate duplicates Z: 10 9.954 1.884 0.335 0.533 0.889 0.667 N 1.437 10 residues pruned to eliminate duplicates Z: 10 11.137 1.818 0.433 0.569 1.000 0.667 N 1.332 10 residues pruned to eliminate duplicates Z: 9 7.365 1.970 0.139 0.454 0.750 0.625 CB 1.622 9 residues pruned to eliminate duplicates Z: 17 10.307 1.878 0.417 0.461 0.750 0.625 CB 1.344 17 residues pruned to eliminate duplicates Z: 16 6.812 1.960 0.284 0.398 0.600 0.533 CB 1.297 16 residues pruned to eliminate duplicates Z: 18 11.528 1.918 0.342 0.610 0.824 0.647 CB 1.188 18 residues pruned to eliminate duplicates Z: 15 8.609 1.840 0.425 0.354 0.714 0.500 CB 1.439 15 residues pruned to eliminate duplicates Z: 14 10.997 1.900 0.365 0.624 0.846 0.769 CB 1.237 14 residues pruned to eliminate duplicates Z: 18 8.900 1.953 0.233 0.456 0.706 0.647 CB 1.328 18 residues pruned to eliminate duplicates Z: 22 20.004 1.841 0.203 0.865 0.952 0.810 CA 1.517 22 residues pruned to eliminate duplicates Z: 17 11.624 2.057 0.009 0.617 0.875 0.688 CB 1.433 17 residues pruned to eliminate duplicates Z: 24 12.514 1.926 0.479 0.508 0.739 0.609 CB 1.229 24 residues pruned to eliminate duplicates Z: 19 16.576 1.917 0.477 0.786 0.833 0.500 CB 1.288 19 residues pruned to eliminate duplicates Z: 13 12.708 1.829 1.154 0.481 0.667 0.333 CB 1.424 13 residues pruned to eliminate duplicates Z: 13 18.051 2.007 0.820 0.610 0.833 0.667 CA 1.542 13 residues pruned to eliminate duplicates Z: 10 17.079 1.986 1.105 0.863 0.889 0.333 N 1.125 10 residues pruned to eliminate duplicates Z: 17 31.367 2.051 0.805 0.928 1.000 0.688 N 1.483 17 residues pruned to eliminate duplicates Z: 17 20.827 1.995 0.723 0.819 0.938 0.688 CB 1.225 17 residues pruned to eliminate duplicates Z: 16 28.581 2.008 0.876 0.855 1.000 0.600 CB 1.446 16 residues pruned to eliminate duplicates Z: 16 25.841 2.030 0.925 0.842 0.933 0.467 CB 1.363 16 residues pruned to eliminate duplicates Z: 21 24.611 1.986 0.933 0.760 0.900 0.550 CB 1.264 21 residues pruned to eliminate duplicates Z: 9 14.830 1.979 0.838 0.611 0.875 0.625 N 1.483 9 residues pruned to eliminate duplicates Z: 21 30.895 1.925 0.994 0.883 0.900 0.600 CB 1.446 21 residues pruned to eliminate duplicates Z: 9 9.815 1.941 0.707 0.686 0.750 0.750 CB 1.177 9 residues pruned to eliminate duplicates Z: 14 5.763 1.827 0.461 0.205 0.692 0.308 CB 1.228 15 residues pruned to eliminate duplicates Z: 6 2.199 1.469 0.239 0.457 0.600 0.200 CA 0.941 6 residues pruned to eliminate duplicates Z: 14 7.226 1.974 0.520 0.291 0.615 0.308 CB 1.372 26 residues pruned to eliminate duplicates Z: 7 2.889 1.654 0.215 0.197 0.667 0.500 N 1.264 7 residues pruned to eliminate duplicates Z: 19 13.094 1.889 0.584 0.378 0.778 0.444 CA 1.509 15 residues pruned to eliminate duplicates Z: 8 13.300 2.058 0.647 0.729 0.857 0.571 CA 1.408 8 residues pruned to eliminate duplicates Z: 19 10.042 1.914 0.524 0.391 0.722 0.278 CB 1.260 19 residues pruned to eliminate duplicates Z: 17 13.308 2.026 0.390 0.467 0.812 0.375 CB 1.503 17 residues pruned to eliminate duplicates Z: 15 14.103 2.034 0.461 0.521 0.786 0.429 CB 1.581 15 residues pruned to eliminate duplicates Z: 13 13.146 2.068 0.616 0.473 0.750 0.417 N 1.555 13 residues pruned to eliminate duplicates Z: 17 11.375 1.991 0.343 0.448 0.750 0.250 N 1.496 17 residues pruned to eliminate duplicates Z: 16 16.320 2.025 0.675 0.473 0.800 0.333 CB 1.595 16 residues pruned to eliminate duplicates Z: 19 10.838 1.906 0.370 0.450 0.722 0.333 CA 1.426 19 residues pruned to eliminate duplicates Z: 20 14.607 1.882 0.574 0.489 0.789 0.368 CA 1.449 28 residues pruned to eliminate duplicates Z: 10 15.364 1.824 0.699 0.810 0.889 0.667 CA 1.418 10 residues pruned to eliminate duplicates Z: 19 8.460 1.776 0.499 0.340 0.778 0.389 CB 1.146 19 residues pruned to eliminate duplicates Z: 7 3.094 1.684 -0.059 0.305 0.833 0.167 N 1.188 Z: 9 6.179 1.775 0.103 0.460 0.875 0.500 CA 1.328 14 residues pruned to eliminate duplicates Z: 13 8.706 1.750 0.290 0.681 1.000 0.667 CB 0.942 13 residues pruned to eliminate duplicates Z: 13 4.854 1.825 0.046 0.380 0.833 0.500 N 1.000 13 residues pruned to eliminate duplicates Z: 14 5.982 1.789 0.238 0.347 0.692 0.385 CA 1.277 14 residues pruned to eliminate duplicates Z: 13 7.820 1.908 0.312 0.319 0.917 0.333 CB 1.202 14 residues pruned to eliminate duplicates Z: 17 20.245 2.004 0.495 0.891 1.000 0.688 CB 1.215 20 residues pruned to eliminate duplicates Z: 16 16.844 1.898 0.485 0.851 0.933 0.733 CB 1.224 16 residues pruned to eliminate duplicates Z: 16 10.403 1.926 0.450 0.799 0.800 0.600 CB 0.925 16 residues pruned to eliminate duplicates Z: 16 15.195 1.804 0.810 0.643 0.933 0.600 CB 1.126 16 residues pruned to eliminate duplicates Z: 9 10.623 2.135 0.362 0.799 1.000 0.875 CB 0.994 9 residues pruned to eliminate duplicates Z: 11 12.684 1.963 0.636 0.686 0.900 0.500 CA 1.171 11 residues pruned to eliminate duplicates Z: 19 14.493 1.969 0.486 0.684 0.944 0.556 CB 1.044 19 residues pruned to eliminate duplicates Z: 10 13.744 2.080 0.885 0.654 0.889 0.556 CB 1.139 10 residues pruned to eliminate duplicates Z: 12 15.275 1.954 0.830 0.673 0.818 0.545 CA 1.341 12 residues pruned to eliminate duplicates Z: 12 11.436 1.908 0.669 0.566 0.818 0.455 CB 1.240 12 residues pruned to eliminate duplicates Z: 18 16.235 1.876 0.808 0.812 0.882 0.765 CA 1.002 15 residues pruned to eliminate duplicates Z: 12 19.341 2.046 0.855 0.858 0.909 0.636 CB 1.244 14 residues pruned to eliminate duplicates Z: 15 18.680 1.879 0.921 0.871 1.000 0.786 CA 1.009 15 residues pruned to eliminate duplicates Z: 11 2.768 1.726 0.468 0.157 0.600 0.400 CB 0.877 Z: 6 2.299 1.525 0.210 0.284 0.800 0.400 N 0.888 6 residues pruned to eliminate duplicates Z: 7 3.715 1.466 0.450 0.238 0.833 0.833 N 1.160 7 residues pruned to eliminate duplicates Z: 14 8.376 2.105 0.442 0.346 0.615 0.385 CB 1.470 25 residues pruned to eliminate duplicates Z: 16 15.731 2.139 0.426 0.625 0.867 0.533 CA 1.365 16 residues pruned to eliminate duplicates Z: 13 14.379 1.756 0.768 0.723 0.917 0.500 CA 1.192 13 residues pruned to eliminate duplicates Z: 12 12.506 2.075 0.397 0.552 0.818 0.636 CB 1.512 11 residues pruned to eliminate duplicates Z: 12 15.380 2.000 0.293 0.885 1.000 0.636 CA 1.295 12 residues pruned to eliminate duplicates Z: 24 18.163 2.064 0.515 0.557 0.783 0.696 CB 1.463 24 residues pruned to eliminate duplicates Z: 12 24.443 2.156 0.869 0.869 1.000 0.545 CA 1.336 17 residues pruned to eliminate duplicates Z: 13 21.500 2.045 0.634 0.796 1.000 0.500 CA 1.433 12 residues pruned to eliminate duplicates Z: 12 17.398 2.133 0.757 0.796 0.909 0.636 CA 1.188 12 residues pruned to eliminate duplicates Z: 23 13.037 2.025 0.324 0.456 0.727 0.455 CB 1.491 23 residues pruned to eliminate duplicates Z: 21 15.909 2.049 0.336 0.524 0.850 0.400 CB 1.493 21 residues pruned to eliminate duplicates Z: 18 20.933 2.108 0.623 0.650 0.824 0.529 CA 1.568 18 residues pruned to eliminate duplicates Z: 23 13.049 2.005 0.345 0.510 0.682 0.364 CB 1.499 23 residues pruned to eliminate duplicates Z: 13 5.269 1.768 0.644 0.283 0.583 0.250 CB 1.146 13 residues pruned to eliminate duplicates Z: 12 8.238 1.909 0.595 0.486 0.636 0.545 CB 1.300 12 residues pruned to eliminate duplicates Z: 10 6.313 1.843 0.117 0.486 0.778 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 23 19.068 2.036 0.616 0.525 0.818 0.455 CB 1.473 23 residues pruned to eliminate duplicates Z: 19 10.141 1.847 0.628 0.499 0.722 0.444 CB 1.102 19 residues pruned to eliminate duplicates Z: 11 5.837 1.573 0.568 0.422 0.900 0.400 CB 0.902 9 residues pruned to eliminate duplicates Z: 6 3.709 1.459 0.484 0.274 0.800 0.600 N 1.238 6 residues pruned to eliminate duplicates Z: 16 7.272 1.607 0.688 0.290 0.800 0.400 CB 1.095 11 residues pruned to eliminate duplicates Z: 10 12.312 1.771 0.776 0.723 0.889 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 11 12.652 1.822 0.574 0.708 0.900 0.600 CB 1.284 11 residues pruned to eliminate duplicates Z: 11 14.007 1.745 0.578 0.792 1.000 0.600 CB 1.244 9 residues pruned to eliminate duplicates Z: 14 12.434 1.569 0.939 0.756 0.769 0.462 CB 1.174 14 residues pruned to eliminate duplicates Z: 12 18.183 1.759 0.760 0.797 1.000 0.545 CB 1.365 12 residues pruned to eliminate duplicates Z: 12 15.666 1.751 0.823 0.823 0.909 0.636 CB 1.230 13 residues pruned to eliminate duplicates Z: 11 15.545 1.746 0.654 0.765 1.000 0.800 CB 1.346 11 residues pruned to eliminate duplicates Z: 12 13.488 1.747 0.590 0.726 0.909 0.545 CB 1.313 11 residues pruned to eliminate duplicates Z: 12 16.521 1.794 0.613 0.806 1.000 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 14 11.739 1.653 0.711 0.613 0.923 0.692 CB 1.121 12 residues pruned to eliminate duplicates Z: 12 16.654 1.790 0.610 0.768 1.000 0.818 CB 1.374 12 residues pruned to eliminate duplicates Z: 9 2.734 1.476 0.356 0.436 0.750 0.125 CB 0.689 9 residues pruned to eliminate duplicates Z: 6 2.216 1.477 0.322 0.194 0.800 0.200 CB 0.914 Z: 6 3.214 1.447 0.472 0.403 0.800 0.200 CB 0.934 5 residues pruned to eliminate duplicates Z: 7 3.802 1.297 0.944 0.401 0.833 0.667 CB 0.819 264 residues left after pruning, divided into chains as follows: A: 21 B: 7 C: 8 D: 10 E: 6 F: 16 G: 10 H: 7 I: 6 J: 20 K: 11 L: 24 M: 27 N: 22 O: 21 P: 19 Q: 8 R: 14 S: 7 CC for partial structure against native data = 20.95 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.453, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3287 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 605 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.535 2.005 0.293 0.853 0.889 0.889 CB 1.340 B: 12 16.645 2.164 0.422 0.764 1.000 0.727 CA 1.291 C: 21 30.603 1.936 0.833 0.875 0.950 0.600 CB 1.477 D: 9 10.938 1.772 0.544 0.884 0.875 0.750 CB 1.167 E: 13 21.653 2.059 0.676 0.851 1.000 0.833 N 1.341 12 residues pruned to eliminate duplicates F: 14 15.041 1.800 0.490 0.806 0.846 0.692 N 1.407 14 residues pruned to eliminate duplicates G: 13 19.817 2.094 0.365 0.826 1.000 0.833 CA 1.509 13 residues pruned to eliminate duplicates H: 10 6.783 1.945 0.390 0.819 0.778 0.333 CB 0.815 10 residues pruned to eliminate duplicates I: 15 15.996 1.923 0.568 0.755 0.929 0.714 CB 1.216 J: 12 15.023 1.937 1.125 0.890 1.000 0.636 CB 0.792 K: 7 14.205 1.900 0.783 0.872 1.000 0.667 CB 1.248 7 residues pruned to eliminate duplicates L: 9 15.536 1.817 0.628 0.887 1.000 1.000 N 1.338 M: 12 21.522 2.179 0.777 0.822 0.909 0.545 CB 1.395 12 residues pruned to eliminate duplicates N: 15 16.871 1.964 0.696 0.900 0.857 0.786 CB 1.128 O: 6 4.009 1.397 0.359 0.655 0.800 0.600 CB 1.022 P: 13 14.383 1.680 0.803 0.813 0.833 0.417 CB 1.253 13 residues pruned to eliminate duplicates Q: 13 15.011 1.823 0.425 0.846 1.000 0.833 CB 1.239 R: 20 25.558 1.961 0.516 0.890 0.947 0.579 N 1.497 20 residues pruned to eliminate duplicates S: 17 13.643 1.902 0.492 0.839 0.812 0.500 CB 1.105 16 residues pruned to eliminate duplicates T: 10 8.913 1.997 -0.049 0.870 1.000 0.778 CB 1.142 10 residues pruned to eliminate duplicates U: 10 8.849 1.728 0.554 0.683 0.778 0.778 CB 1.194 9 residues pruned to eliminate duplicates V: 20 12.666 1.853 0.280 0.798 0.842 0.789 CB 1.120 25 residues pruned to eliminate duplicates W: 11 7.416 1.473 0.705 0.540 0.800 0.700 CB 1.123 X: 14 18.810 1.980 0.748 0.849 1.000 0.769 CB 1.117 16 residues pruned to eliminate duplicates Y: 19 18.338 2.063 0.665 0.675 0.722 0.500 CB 1.483 19 residues pruned to eliminate duplicates Z: 6 5.976 1.610 0.310 0.796 0.800 0.600 N 1.222 Z: 13 19.730 2.094 0.585 0.790 0.917 0.500 CB 1.451 13 residues pruned to eliminate duplicates Z: 7 4.744 1.770 -0.053 0.609 0.833 0.500 CB 1.250 Z: 11 18.527 1.971 0.686 0.862 0.900 0.400 N 1.439 11 residues pruned to eliminate duplicates Z: 6 5.957 1.658 0.174 0.762 1.000 0.600 CA 1.084 Z: 9 9.840 1.855 0.515 0.729 0.875 0.500 CA 1.152 6 residues pruned to eliminate duplicates Z: 7 4.745 1.643 1.002 0.710 0.833 0.500 CB 0.584 Z: 11 13.782 1.860 0.210 0.853 1.000 0.700 CB 1.430 11 residues pruned to eliminate duplicates Z: 14 13.727 1.663 0.395 0.827 1.000 0.769 CB 1.236 14 residues pruned to eliminate duplicates Z: 19 27.503 2.019 0.720 0.942 1.000 0.778 CB 1.294 19 residues pruned to eliminate duplicates Z: 12 12.959 1.945 0.332 0.783 1.000 0.636 CB 1.176 12 residues pruned to eliminate duplicates Z: 12 14.977 1.932 0.392 0.830 1.000 0.818 CB 1.263 10 residues pruned to eliminate duplicates Z: 13 22.117 1.893 0.560 0.895 1.000 0.750 CA 1.550 13 residues pruned to eliminate duplicates Z: 10 10.650 1.762 0.491 0.732 0.889 0.889 CB 1.234 Z: 16 18.167 1.680 0.589 0.887 1.000 0.933 CB 1.267 13 residues pruned to eliminate duplicates Z: 8 6.262 1.981 0.250 0.557 0.714 0.429 CB 1.265 Z: 19 17.271 1.823 0.741 0.761 0.778 0.444 CB 1.308 17 residues pruned to eliminate duplicates Z: 16 18.666 1.792 0.405 0.878 1.000 0.600 CB 1.390 16 residues pruned to eliminate duplicates Z: 7 7.410 1.824 0.564 0.872 1.000 0.833 CB 0.773 Z: 7 2.706 1.735 0.581 0.808 1.000 0.833 CB 0.308 7 residues pruned to eliminate duplicates Z: 12 9.997 1.795 0.468 0.896 0.909 0.909 CB 0.901 7 residues pruned to eliminate duplicates Z: 20 18.696 1.761 0.556 0.743 1.000 0.421 CA 1.259 20 residues pruned to eliminate duplicates Z: 9 6.388 1.721 0.409 0.751 0.875 0.500 CB 0.851 6 residues pruned to eliminate duplicates Z: 14 23.661 1.886 0.862 0.899 1.000 0.846 CB 1.337 16 residues pruned to eliminate duplicates Z: 6 9.177 2.016 0.359 0.794 1.000 0.800 CA 1.158 6 residues pruned to eliminate duplicates Z: 6 5.594 1.846 0.155 0.760 1.000 0.800 CB 0.931 Z: 20 23.793 1.952 0.735 0.891 1.000 0.684 CB 1.159 20 residues pruned to eliminate duplicates Z: 7 5.107 1.435 0.466 0.707 0.833 0.500 CA 0.985 7 residues pruned to eliminate duplicates Z: 15 13.997 1.980 0.316 0.859 1.000 0.929 CB 1.056 15 residues pruned to eliminate duplicates Z: 10 19.365 2.386 0.316 0.852 1.000 0.778 CA 1.521 10 residues pruned to eliminate duplicates Z: 12 10.624 1.692 0.240 0.846 1.000 0.545 CA 1.134 11 residues pruned to eliminate duplicates Z: 10 11.620 1.885 0.367 0.849 0.889 0.889 N 1.254 10 residues pruned to eliminate duplicates Z: 13 10.068 1.764 0.291 0.630 0.917 0.500 CA 1.233 13 residues pruned to eliminate duplicates Z: 8 8.894 1.870 -0.028 0.858 1.000 1.000 N 1.363 8 residues pruned to eliminate duplicates Z: 6 4.719 2.067 0.641 0.361 0.600 0.200 CB 1.205 5 residues pruned to eliminate duplicates Z: 10 11.877 1.974 0.811 0.757 0.889 0.667 CB 0.991 10 residues pruned to eliminate duplicates Z: 10 15.530 1.858 0.605 0.901 1.000 0.556 N 1.239 10 residues pruned to eliminate duplicates Z: 7 5.880 1.700 0.790 0.310 0.833 0.667 CB 1.168 Z: 12 17.395 2.013 0.310 0.898 1.000 0.909 CA 1.423 13 residues pruned to eliminate duplicates Z: 10 11.210 1.883 0.525 0.829 1.000 0.667 CB 0.979 10 residues pruned to eliminate duplicates Z: 7 13.797 2.051 0.454 0.764 0.833 0.667 CA 1.793 7 residues pruned to eliminate duplicates Z: 7 6.659 1.699 0.496 0.752 0.833 0.500 CB 1.025 7 residues pruned to eliminate duplicates Z: 21 23.424 1.906 0.689 0.914 0.950 0.700 CB 1.211 21 residues pruned to eliminate duplicates Z: 16 13.603 1.959 0.479 0.811 0.933 0.867 CB 0.991 16 residues pruned to eliminate duplicates Z: 9 22.607 2.104 0.616 0.895 1.000 1.000 CA 1.685 9 residues pruned to eliminate duplicates Z: 7 3.754 1.613 0.305 0.506 0.667 0.333 CB 1.086 7 residues pruned to eliminate duplicates Z: 7 6.273 1.676 0.812 0.432 0.833 0.167 CB 1.085 Z: 11 9.616 1.643 0.486 0.774 1.000 0.500 CB 0.978 11 residues pruned to eliminate duplicates Z: 8 5.716 1.686 0.226 0.535 0.857 0.429 CB 1.178 Z: 23 24.971 1.837 0.706 0.912 1.000 0.591 CB 1.204 22 residues pruned to eliminate duplicates Z: 8 7.460 1.599 0.450 0.536 0.857 0.429 O 1.370 Z: 16 21.921 2.016 0.598 0.856 0.933 0.600 CB 1.388 16 residues pruned to eliminate duplicates Z: 7 4.373 1.616 0.174 0.712 0.833 0.833 CB 0.931 7 residues pruned to eliminate duplicates Z: 8 8.196 1.985 -0.129 0.800 1.000 0.714 CA 1.379 7 residues pruned to eliminate duplicates Z: 6 3.117 1.485 1.072 0.699 0.800 0.800 C 0.472 Z: 11 12.206 1.643 0.561 0.825 1.000 0.600 CB 1.135 12 residues pruned to eliminate duplicates Z: 16 20.208 2.092 0.359 0.888 0.933 0.733 CB 1.417 16 residues pruned to eliminate duplicates Z: 16 12.209 1.858 0.609 0.796 0.933 0.733 CB 0.872 16 residues pruned to eliminate duplicates Z: 8 13.538 1.905 0.603 0.853 1.000 0.714 CA 1.239 7 residues pruned to eliminate duplicates Z: 6 8.417 1.810 0.870 0.430 0.800 0.400 CB 1.496 Z: 16 15.487 1.766 0.600 0.620 0.933 0.400 CB 1.353 19 residues pruned to eliminate duplicates Z: 17 18.000 1.902 0.603 0.728 0.875 0.250 CB 1.373 17 residues pruned to eliminate duplicates Z: 17 13.655 1.752 0.560 0.651 0.875 0.562 CA 1.241 14 residues pruned to eliminate duplicates Z: 6 6.654 1.949 0.424 0.542 0.800 0.600 CB 1.286 8 residues pruned to eliminate duplicates Z: 6 5.412 1.851 0.116 0.748 0.800 0.600 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 3.694 1.624 0.171 0.300 0.800 0.800 CB 1.357 Z: 7 5.116 1.667 0.087 0.757 1.000 0.667 CA 0.917 Z: 13 20.008 1.861 0.654 0.930 1.000 1.000 CB 1.313 13 residues pruned to eliminate duplicates Z: 12 16.686 2.104 0.499 0.842 0.909 0.818 CA 1.307 12 residues pruned to eliminate duplicates Z: 13 17.931 1.915 0.685 0.872 1.000 0.750 CB 1.169 13 residues pruned to eliminate duplicates Z: 9 3.432 1.296 0.154 0.481 0.875 0.375 CB 0.945 Z: 8 7.191 1.742 -0.160 0.831 1.000 0.714 CA 1.396 Z: 15 16.019 1.924 0.816 0.825 0.929 0.786 CA 0.996 13 residues pruned to eliminate duplicates Z: 10 4.424 1.513 0.134 0.403 1.000 0.333 CB 0.951 Z: 11 15.357 1.694 0.578 0.846 1.000 1.000 N 1.350 10 residues pruned to eliminate duplicates Z: 6 2.972 1.378 0.807 0.382 0.600 0.400 CB 1.009 Z: 6 5.473 1.629 0.768 0.419 0.800 0.600 CB 1.156 Z: 6 3.323 1.390 0.387 0.374 0.800 0.400 CA 1.103 Z: 7 3.384 1.467 0.319 0.412 0.667 0.500 N 1.174 Z: 8 6.956 1.851 0.438 0.635 0.714 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 6 11.337 1.843 0.494 0.682 1.000 0.800 CB 1.558 6 residues pruned to eliminate duplicates 6 1.209 1.529 0.168 0.365 0.400 0.400 CB 0.875 ? Z: 10 15.799 2.020 0.507 0.813 1.000 0.667 CB 1.318 10 residues pruned to eliminate duplicates Z: 6 7.321 1.830 0.847 0.624 0.800 0.600 N 1.077 Z: 12 10.254 1.733 0.416 0.842 0.909 0.636 CB 1.032 12 residues pruned to eliminate duplicates Z: 11 6.296 1.832 0.537 0.231 0.800 0.600 CB 1.209 6 residues pruned to eliminate duplicates Z: 18 20.043 1.994 0.449 0.854 0.941 0.765 CB 1.320 18 residues pruned to eliminate duplicates Z: 6 6.197 1.749 0.334 0.356 1.000 0.600 CA 1.387 6 residues pruned to eliminate duplicates Z: 6 3.022 1.697 0.181 0.526 0.800 0.600 CB 0.822 Z: 7 3.276 1.493 0.441 0.283 0.667 0.500 N 1.191 Z: 10 2.010 1.360 0.150 0.196 0.889 0.667 CB 0.692 Z: 10 18.461 1.823 0.670 0.850 1.000 0.556 N 1.497 11 residues pruned to eliminate duplicates Z: 7 5.311 1.826 0.393 0.892 1.000 1.000 CB 0.612 Z: 10 4.125 1.600 0.453 0.542 0.667 0.333 CA 0.852 10 residues pruned to eliminate duplicates Z: 7 9.476 1.816 1.189 0.759 0.833 0.333 CB 0.928 7 residues pruned to eliminate duplicates Z: 11 3.650 1.680 0.416 0.307 0.700 0.700 CB 0.859 7 residues pruned to eliminate duplicates Z: 6 5.831 1.712 0.156 0.665 1.000 0.400 N 1.131 Z: 21 24.295 1.973 0.599 0.846 0.950 0.700 CB 1.347 22 residues pruned to eliminate duplicates Z: 20 29.914 1.952 0.661 0.908 1.000 0.632 CB 1.504 20 residues pruned to eliminate duplicates Z: 15 6.428 1.917 0.654 0.262 0.571 0.357 CB 1.245 13 residues pruned to eliminate duplicates Z: 12 4.375 1.743 0.687 0.136 0.545 0.455 CB 1.293 12 residues pruned to eliminate duplicates Z: 10 6.593 1.839 0.545 0.655 0.778 0.444 CB 0.861 10 residues pruned to eliminate duplicates Z: 8 2.102 1.619 0.284 0.503 0.714 0.286 CB 0.533 8 residues pruned to eliminate duplicates Z: 13 5.249 1.656 0.387 0.357 0.750 0.583 CB 1.026 13 residues pruned to eliminate duplicates Z: 13 12.775 1.728 0.622 0.648 0.917 0.500 CA 1.251 13 residues pruned to eliminate duplicates Z: 6 4.870 1.932 0.471 0.594 1.000 0.400 CB 0.700 Z: 17 15.680 1.732 0.680 0.666 1.000 0.375 CB 1.156 17 residues pruned to eliminate duplicates Z: 7 10.476 1.814 0.135 0.731 1.000 0.667 CA 1.687 7 residues pruned to eliminate duplicates Z: 7 4.118 1.428 0.328 0.502 0.833 0.500 CA 1.062 Z: 16 14.658 1.811 0.773 0.852 0.933 0.600 CB 0.934 16 residues pruned to eliminate duplicates Z: 16 12.623 1.961 0.340 0.851 0.933 0.733 CB 0.984 18 residues pruned to eliminate duplicates 9 1.407 1.583 -0.020 0.250 0.625 0.375 CB 0.684 ? Z: 14 19.514 1.821 0.370 0.907 1.000 0.769 CB 1.542 14 residues pruned to eliminate duplicates Z: 6 4.760 1.557 0.680 0.358 0.800 0.600 CB 1.185 6 residues pruned to eliminate duplicates Z: 10 9.450 1.912 0.891 0.469 0.778 0.444 CB 1.156 10 residues pruned to eliminate duplicates Z: 9 5.089 1.851 0.336 0.267 0.625 0.250 CB 1.518 9 residues pruned to eliminate duplicates Z: 21 29.334 1.886 0.781 0.914 0.950 0.650 CB 1.454 21 residues pruned to eliminate duplicates Z: 6 2.516 1.594 0.084 0.395 0.600 0.600 O 1.212 Z: 6 4.580 1.421 0.629 0.636 0.800 0.800 C 0.974 6 residues pruned to eliminate duplicates Z: 7 9.029 1.800 0.708 0.819 0.833 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 9 2.550 1.332 0.585 0.274 0.750 0.500 CB 0.736 Z: 6 7.102 1.422 0.519 0.822 1.000 0.800 CA 1.112 Z: 8 2.967 1.737 -0.038 0.292 0.857 0.429 CB 0.988 Z: 7 4.351 1.535 0.453 0.557 0.833 0.500 CB 0.904 Z: 8 3.941 1.586 0.357 0.315 0.857 0.571 CA 0.991 Z: 6 4.182 1.257 0.945 0.419 0.800 0.600 N 1.040 Z: 6 2.044 1.201 0.487 0.470 1.000 0.600 CA 0.528 Z: 7 3.143 1.691 0.531 0.240 0.667 0.333 CA 1.005 6 1.401 1.646 0.287 0.466 0.600 0.600 CB 0.511 ? Z: 6 3.503 1.376 0.513 0.445 0.800 0.400 N 0.996 Z: 15 15.455 1.708 0.602 0.787 0.929 0.571 CB 1.263 15 residues pruned to eliminate duplicates Z: 9 12.783 2.031 0.338 0.872 1.000 0.875 CB 1.213 9 residues pruned to eliminate duplicates Z: 20 17.938 2.015 0.531 0.503 0.895 0.737 CA 1.486 20 residues pruned to eliminate duplicates Z: 20 24.007 1.999 0.575 0.833 0.895 0.526 CB 1.468 20 residues pruned to eliminate duplicates Z: 14 3.163 1.599 0.587 0.246 0.769 0.308 CB 0.602 14 residues pruned to eliminate duplicates Z: 10 5.695 1.852 0.490 0.519 0.667 0.333 CB 1.013 10 residues pruned to eliminate duplicates Z: 14 6.799 1.646 0.660 0.449 0.692 0.615 CB 1.051 Z: 8 3.763 1.287 0.610 0.326 0.857 0.143 CB 0.970 Z: 13 12.676 1.848 0.794 0.814 0.917 0.667 CB 0.917 13 residues pruned to eliminate duplicates Z: 6 4.779 1.717 0.540 0.845 0.800 0.800 CB 0.751 6 residues pruned to eliminate duplicates Z: 7 8.739 1.887 0.081 0.803 1.000 1.000 CA 1.342 7 residues pruned to eliminate duplicates 6 1.648 1.228 0.285 0.265 1.000 0.400 CB 0.611 ? Z: 15 25.411 2.056 0.687 0.849 0.929 0.500 N 1.563 15 residues pruned to eliminate duplicates Z: 8 5.827 1.662 0.968 0.340 0.714 0.286 CB 1.121 Z: 7 2.708 1.408 0.130 0.370 0.833 0.667 O 0.958 14 residues pruned to eliminate duplicates Z: 10 3.978 1.505 0.291 0.380 0.778 0.333 CB 0.996 10 residues pruned to eliminate duplicates Z: 14 16.481 1.911 0.729 0.648 0.769 0.615 N 1.566 14 residues pruned to eliminate duplicates Z: 14 23.269 1.916 0.724 0.894 1.000 0.769 CA 1.401 14 residues pruned to eliminate duplicates Z: 9 5.195 1.377 0.583 0.381 0.875 0.750 CB 1.093 Z: 11 14.178 1.778 0.714 0.753 1.000 0.600 CB 1.174 10 residues pruned to eliminate duplicates 7 1.592 1.348 0.265 0.277 0.667 0.333 CB 0.737 ? Z: 8 4.968 1.546 0.847 0.399 0.857 0.429 C 0.853 Z: 6 4.195 1.435 0.314 0.359 1.000 0.600 C 1.159 Z: 7 7.674 1.835 0.623 0.565 0.667 0.667 CA 1.482 Z: 6 2.026 1.327 0.062 0.532 0.800 0.400 CB 0.779 Z: 8 3.072 1.548 0.449 0.256 0.714 0.429 CB 0.959 Z: 6 5.194 1.527 0.511 0.608 0.800 0.800 CA 1.136 Z: 8 4.762 1.305 0.870 0.316 0.857 0.286 CA 1.055 Z: 10 2.801 1.465 0.530 0.291 0.667 0.222 CB 0.789 Z: 10 12.191 1.893 0.277 0.840 0.889 0.667 N 1.411 10 residues pruned to eliminate duplicates Z: 8 3.791 1.490 0.397 0.416 0.857 0.714 CB 0.876 Z: 8 5.215 1.502 0.236 0.637 0.857 0.429 CB 1.089 Z: 12 12.745 1.693 0.733 0.754 0.909 0.727 CB 1.149 11 residues pruned to eliminate duplicates Z: 7 5.335 1.632 0.427 0.534 1.000 1.000 CB 0.904 Z: 7 3.251 1.340 0.579 0.315 0.833 0.500 CB 0.924 8 1.502 1.499 0.114 0.212 0.714 0.429 CB 0.668 ? Z: 7 3.107 1.337 0.554 0.364 0.833 0.333 N 0.848 Z: 13 21.162 1.839 0.855 0.876 0.917 0.500 N 1.420 13 residues pruned to eliminate duplicates Z: 9 15.699 2.039 0.625 0.722 1.000 0.500 CA 1.370 9 residues pruned to eliminate duplicates Z: 6 2.381 1.324 0.475 0.353 0.600 0.400 O 1.065 Z: 13 8.444 1.868 0.549 0.357 0.750 0.500 CB 1.309 26 residues pruned to eliminate duplicates Z: 12 24.362 2.253 0.758 0.821 1.000 0.545 CA 1.404 22 residues pruned to eliminate duplicates Z: 7 7.506 1.656 0.516 0.645 1.000 0.667 CB 1.066 9 residues pruned to eliminate duplicates Z: 7 5.689 1.758 0.260 0.392 0.833 0.667 CB 1.410 Z: 6 5.377 1.338 0.298 0.665 1.000 0.600 CB 1.189 Z: 8 2.741 1.398 0.639 0.268 0.571 0.429 CB 1.031 Z: 7 2.642 1.543 0.236 0.305 0.667 0.500 O 1.054 Z: 7 2.418 1.443 0.160 0.420 0.667 0.333 O 0.962 6 1.750 1.944 0.080 0.489 0.600 0.600 CB 0.629 ? Z: 6 9.981 2.158 0.529 0.566 0.800 0.400 CA 1.587 13 residues pruned to eliminate duplicates Z: 7 4.487 1.427 0.923 0.376 0.833 0.667 N 0.915 Z: 9 6.080 1.667 0.504 0.467 0.750 0.375 CB 1.181 Z: 8 10.568 2.044 0.330 0.702 1.000 0.429 CB 1.222 11 residues pruned to eliminate duplicates Z: 8 8.119 1.843 -0.020 0.786 1.000 0.857 CA 1.322 6 residues pruned to eliminate duplicates Z: 11 4.048 1.280 0.576 0.320 0.800 0.500 O 0.967 Z: 8 5.611 1.472 0.757 0.352 0.857 0.857 CA 1.124 12 residues pruned to eliminate duplicates Z: 7 5.772 1.790 0.225 0.354 0.833 0.333 N 1.511 7 residues pruned to eliminate duplicates Z: 6 2.799 1.598 0.440 0.568 0.800 0.600 CB 0.637 6 residues pruned to eliminate duplicates Z: 8 3.186 1.169 0.538 0.566 1.000 0.714 N 0.629 Z: 11 3.148 1.436 0.293 0.165 0.700 0.400 CA 1.152 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 13.816 1.861 0.265 0.813 1.000 0.917 CB 1.289 13 residues pruned to eliminate duplicates Z: 14 11.703 1.902 0.479 0.613 0.769 0.769 CB 1.347 14 residues pruned to eliminate duplicates Z: 12 8.878 1.830 0.564 0.550 0.818 0.545 CB 1.089 12 residues pruned to eliminate duplicates Z: 12 14.928 2.035 0.285 0.771 0.909 0.727 CB 1.490 12 residues pruned to eliminate duplicates Z: 15 16.264 1.962 0.466 0.697 0.929 0.714 CB 1.360 15 residues pruned to eliminate duplicates Z: 13 14.854 1.942 0.865 0.650 0.833 0.417 CB 1.235 13 residues pruned to eliminate duplicates Z: 16 20.559 1.901 0.848 0.658 0.933 0.533 N 1.399 16 residues pruned to eliminate duplicates Z: 20 21.957 1.939 0.690 0.812 1.000 0.526 CB 1.172 20 residues pruned to eliminate duplicates Z: 18 27.007 2.004 0.782 0.896 1.000 0.412 CB 1.314 18 residues pruned to eliminate duplicates Z: 18 21.376 1.960 0.728 0.847 0.882 0.588 CB 1.287 18 residues pruned to eliminate duplicates Z: 19 21.604 2.014 0.697 0.839 0.889 0.444 CB 1.251 19 residues pruned to eliminate duplicates Z: 12 9.870 1.890 0.530 0.528 0.818 0.364 CB 1.224 12 residues pruned to eliminate duplicates Z: 20 23.620 1.990 0.816 0.720 0.895 0.474 CB 1.374 20 residues pruned to eliminate duplicates Z: 12 16.061 2.022 1.266 0.884 0.909 0.455 CB 0.840 12 residues pruned to eliminate duplicates Z: 10 8.852 1.782 0.755 0.608 0.778 0.667 CB 1.095 10 residues pruned to eliminate duplicates Z: 18 13.523 1.913 0.421 0.711 0.765 0.647 CB 1.303 18 residues pruned to eliminate duplicates Z: 12 21.413 2.003 0.921 0.853 0.909 0.455 CB 1.364 12 residues pruned to eliminate duplicates Z: 20 24.892 2.024 0.674 0.901 1.000 0.474 CB 1.203 20 residues pruned to eliminate duplicates Z: 9 8.291 1.542 0.446 0.665 0.875 0.625 O 1.289 9 residues pruned to eliminate duplicates Z: 8 4.796 1.688 0.418 0.071 1.000 0.429 N 1.325 6 residues pruned to eliminate duplicates Z: 6 2.649 1.419 0.395 0.394 1.000 0.200 N 0.670 6 residues pruned to eliminate duplicates Z: 8 4.202 1.610 0.409 0.239 0.857 0.429 N 1.105 8 residues pruned to eliminate duplicates Z: 9 5.266 1.445 0.817 0.237 0.875 0.375 N 1.099 8 residues pruned to eliminate duplicates Z: 9 11.107 1.851 0.564 0.712 0.875 0.500 CB 1.278 10 residues pruned to eliminate duplicates Z: 6 11.065 2.045 0.602 0.727 0.800 0.800 CA 1.539 6 residues pruned to eliminate duplicates Z: 7 10.677 1.874 0.767 0.523 0.833 0.333 N 1.543 7 residues pruned to eliminate duplicates Z: 8 10.210 2.019 0.392 0.702 0.857 0.714 CB 1.333 10 residues pruned to eliminate duplicates Z: 9 11.413 1.834 0.626 0.797 0.875 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 9 9.792 1.934 0.422 0.657 0.875 0.375 CB 1.243 9 residues pruned to eliminate duplicates Z: 8 9.092 1.738 0.492 0.551 1.000 0.714 N 1.261 Z: 6 6.670 1.734 0.875 0.449 1.000 0.600 CA 0.966 6 residues pruned to eliminate duplicates Z: 6 4.089 1.528 0.471 0.281 1.000 0.400 CB 1.041 6 residues pruned to eliminate duplicates Z: 7 4.888 1.442 0.434 0.477 0.833 0.333 N 1.186 6 residues pruned to eliminate duplicates Z: 6 5.191 1.545 0.569 0.510 0.800 0.600 O 1.186 6 residues pruned to eliminate duplicates Z: 7 4.116 1.572 0.672 0.261 0.667 0.167 CB 1.260 7 residues pruned to eliminate duplicates Z: 14 7.244 1.761 0.426 0.359 0.769 0.308 N 1.210 17 residues pruned to eliminate duplicates Z: 11 9.073 1.822 0.346 0.668 0.800 0.600 CA 1.252 18 residues pruned to eliminate duplicates Z: 8 8.490 2.080 0.266 0.680 0.857 0.429 CA 1.205 8 residues pruned to eliminate duplicates Z: 8 7.983 2.104 0.222 0.593 0.857 0.286 CA 1.253 8 residues pruned to eliminate duplicates Z: 9 10.688 2.159 0.358 0.549 0.875 0.250 CA 1.403 9 residues pruned to eliminate duplicates Z: 9 10.820 2.014 0.408 0.743 0.750 0.500 CA 1.447 9 residues pruned to eliminate duplicates Z: 9 6.734 2.006 0.145 0.641 0.750 0.500 CA 1.211 9 residues pruned to eliminate duplicates Z: 9 6.775 1.654 0.457 0.571 0.750 0.625 CA 1.237 9 residues pruned to eliminate duplicates Z: 11 13.139 1.779 0.507 0.747 1.000 0.500 N 1.242 10 residues pruned to eliminate duplicates Z: 11 14.280 1.832 0.767 0.781 0.800 0.500 CB 1.362 10 residues pruned to eliminate duplicates Z: 11 15.362 1.989 0.355 0.774 1.000 0.800 CB 1.414 11 residues pruned to eliminate duplicates Z: 10 18.120 2.181 0.336 0.740 1.000 0.556 CB 1.672 10 residues pruned to eliminate duplicates Z: 12 14.209 1.995 0.388 0.627 0.909 0.364 CB 1.511 12 residues pruned to eliminate duplicates Z: 13 14.265 1.904 0.618 0.531 0.833 0.583 CA 1.556 13 residues pruned to eliminate duplicates Z: 12 11.467 1.869 0.514 0.701 0.909 0.636 CB 1.119 12 residues pruned to eliminate duplicates Z: 12 16.161 1.950 0.633 0.796 1.000 0.636 CB 1.181 17 residues pruned to eliminate duplicates Z: 11 14.353 1.936 0.623 0.821 1.000 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 10 16.238 2.030 0.551 0.743 1.000 0.444 CB 1.383 10 residues pruned to eliminate duplicates Z: 8 12.432 1.801 0.457 0.673 1.000 0.571 O 1.527 8 residues pruned to eliminate duplicates Z: 14 21.512 1.920 0.754 0.845 0.923 0.846 CB 1.427 13 residues pruned to eliminate duplicates Z: 12 18.766 1.984 0.455 0.905 1.000 0.909 CB 1.395 12 residues pruned to eliminate duplicates Z: 11 15.223 1.900 0.683 0.554 0.900 0.500 N 1.587 11 residues pruned to eliminate duplicates Z: 13 22.804 1.942 0.647 0.891 1.000 0.750 CB 1.480 14 residues pruned to eliminate duplicates Z: 15 24.860 1.917 0.633 0.868 1.000 0.786 CB 1.551 14 residues pruned to eliminate duplicates Z: 16 18.996 1.742 0.479 0.867 0.933 0.867 N 1.491 16 residues pruned to eliminate duplicates Z: 18 18.933 1.864 0.532 0.707 0.941 0.529 CB 1.417 17 residues pruned to eliminate duplicates Z: 15 21.291 1.790 0.592 0.870 1.000 0.786 CB 1.458 15 residues pruned to eliminate duplicates Z: 13 19.256 2.044 0.532 0.726 0.917 0.583 CB 1.579 13 residues pruned to eliminate duplicates Z: 10 10.200 1.618 0.757 0.623 0.889 0.667 CB 1.199 10 residues pruned to eliminate duplicates Z: 14 20.789 1.914 0.603 0.858 0.923 0.615 CB 1.500 14 residues pruned to eliminate duplicates Z: 13 9.338 1.757 0.620 0.414 0.833 0.250 N 1.244 11 residues pruned to eliminate duplicates Z: 16 14.054 1.856 0.673 0.615 0.800 0.400 CB 1.310 16 residues pruned to eliminate duplicates Z: 15 6.480 1.644 0.338 0.359 0.786 0.357 CB 1.166 9 residues pruned to eliminate duplicates Z: 6 11.263 1.959 0.767 0.831 1.000 0.400 CA 1.094 6 residues pruned to eliminate duplicates Z: 14 8.501 1.613 0.833 0.494 0.923 0.462 CB 0.870 9 residues pruned to eliminate duplicates Z: 6 12.169 1.966 0.989 0.858 1.000 0.800 CA 1.025 8 residues pruned to eliminate duplicates Z: 7 8.223 1.821 0.741 0.752 0.833 0.333 CB 1.015 7 residues pruned to eliminate duplicates Z: 11 11.640 1.900 0.902 0.572 0.900 0.200 CB 1.056 11 residues pruned to eliminate duplicates Z: 12 10.111 1.840 0.969 0.497 0.909 0.545 CB 0.929 13 residues pruned to eliminate duplicates Z: 7 7.265 1.707 0.707 0.404 0.833 0.333 CA 1.351 16 residues pruned to eliminate duplicates Z: 8 3.204 1.446 0.862 0.334 0.714 0.143 N 0.755 8 residues pruned to eliminate duplicates Z: 6 3.217 1.649 0.551 0.249 0.800 0.200 N 0.939 6 residues pruned to eliminate duplicates Z: 14 13.657 1.813 0.658 0.444 1.000 0.462 N 1.334 14 residues pruned to eliminate duplicates Z: 17 10.759 1.761 0.470 0.440 0.875 0.438 CA 1.263 26 residues pruned to eliminate duplicates Z: 15 12.658 1.853 0.600 0.506 0.857 0.571 N 1.323 15 residues pruned to eliminate duplicates Z: 13 14.304 1.838 0.576 0.544 0.917 0.417 N 1.489 13 residues pruned to eliminate duplicates Z: 14 8.166 1.736 0.442 0.467 0.769 0.385 CB 1.217 14 residues pruned to eliminate duplicates Z: 17 12.915 1.846 0.633 0.569 0.750 0.312 CB 1.336 17 residues pruned to eliminate duplicates Z: 16 12.344 1.774 0.656 0.488 0.933 0.400 CB 1.176 16 residues pruned to eliminate duplicates Z: 15 12.009 1.771 0.417 0.531 0.929 0.214 CA 1.336 15 residues pruned to eliminate duplicates Z: 17 15.675 1.931 0.634 0.502 0.875 0.312 N 1.417 17 residues pruned to eliminate duplicates Z: 13 6.529 1.727 0.560 0.332 0.667 0.417 CB 1.261 13 residues pruned to eliminate duplicates Z: 14 15.049 1.825 0.557 0.601 0.923 0.308 CB 1.444 14 residues pruned to eliminate duplicates Z: 15 18.601 1.850 0.705 0.847 0.929 0.571 CB 1.260 15 residues pruned to eliminate duplicates Z: 15 11.016 1.772 0.736 0.659 0.786 0.214 CB 1.052 15 residues pruned to eliminate duplicates Z: 8 4.108 1.615 0.231 0.478 0.714 0.714 CA 1.119 8 residues pruned to eliminate duplicates Z: 10 11.447 1.799 0.640 0.617 0.889 0.556 CA 1.303 10 residues pruned to eliminate duplicates Z: 20 15.456 1.766 0.737 0.713 0.789 0.421 CA 1.207 19 residues pruned to eliminate duplicates Z: 17 18.963 1.879 0.767 0.746 0.875 0.438 CA 1.310 17 residues pruned to eliminate duplicates Z: 7 9.031 1.892 0.710 0.542 0.833 0.333 CA 1.312 7 residues pruned to eliminate duplicates Z: 10 11.186 1.870 0.297 0.642 0.889 0.778 CB 1.514 9 residues pruned to eliminate duplicates Z: 6 14.450 2.046 0.380 0.815 1.000 1.000 N 1.741 7 residues pruned to eliminate duplicates Z: 7 11.867 1.869 0.341 0.669 1.000 0.667 CA 1.654 6 residues pruned to eliminate duplicates Z: 6 8.406 1.827 0.251 0.688 1.000 0.600 N 1.384 6 residues pruned to eliminate duplicates Z: 10 6.713 1.986 0.237 0.349 0.667 0.444 N 1.610 10 residues pruned to eliminate duplicates Z: 13 10.607 1.812 0.295 0.487 0.917 0.583 CB 1.442 13 residues pruned to eliminate duplicates Z: 13 12.671 1.987 0.423 0.690 0.750 0.583 N 1.449 13 residues pruned to eliminate duplicates Z: 10 7.145 1.979 0.431 0.471 0.778 0.667 CA 1.114 10 residues pruned to eliminate duplicates Z: 18 10.997 1.862 0.359 0.511 0.824 0.412 CA 1.266 18 residues pruned to eliminate duplicates Z: 18 9.493 1.848 0.178 0.419 0.824 0.706 N 1.398 24 residues pruned to eliminate duplicates Z: 16 18.250 1.819 0.284 0.901 1.000 0.733 CB 1.440 16 residues pruned to eliminate duplicates Z: 20 8.980 1.752 0.460 0.424 0.737 0.421 CB 1.183 20 residues pruned to eliminate duplicates Z: 22 16.454 1.912 0.454 0.643 0.762 0.619 N 1.483 22 residues pruned to eliminate duplicates Z: 12 17.069 1.977 1.022 0.721 0.727 0.455 CB 1.450 12 residues pruned to eliminate duplicates Z: 11 14.449 2.077 0.704 0.822 0.700 0.600 N 1.395 11 residues pruned to eliminate duplicates Z: 18 32.275 2.051 0.987 0.824 0.882 0.647 CA 1.644 18 residues pruned to eliminate duplicates Z: 16 34.367 2.122 0.917 0.913 1.000 0.467 N 1.544 16 residues pruned to eliminate duplicates Z: 14 40.923 2.152 1.239 0.912 1.000 0.615 N 1.668 14 residues pruned to eliminate duplicates Z: 17 36.591 1.986 1.147 0.824 1.000 0.438 CA 1.620 17 residues pruned to eliminate duplicates Z: 7 12.400 2.079 0.276 0.843 1.000 0.500 CB 1.421 7 residues pruned to eliminate duplicates Z: 9 10.044 1.969 0.614 0.540 0.750 0.375 CB 1.433 9 residues pruned to eliminate duplicates Z: 10 13.186 1.827 0.620 0.750 0.889 0.889 CB 1.337 10 residues pruned to eliminate duplicates Z: 9 19.373 2.072 0.978 0.806 0.875 0.625 N 1.463 9 residues pruned to eliminate duplicates Z: 6 3.292 1.439 0.647 0.250 0.800 0.800 CB 1.035 Z: 6 2.450 1.635 0.519 0.211 0.600 0.600 N 1.034 8 residues pruned to eliminate duplicates Z: 11 12.783 1.973 0.418 0.678 0.900 0.600 N 1.363 11 residues pruned to eliminate duplicates Z: 19 16.328 2.015 0.645 0.401 0.833 0.278 CB 1.546 20 residues pruned to eliminate duplicates Z: 9 11.918 1.939 0.457 0.883 1.000 0.625 N 1.078 9 residues pruned to eliminate duplicates Z: 15 16.268 2.127 0.548 0.517 0.857 0.286 CB 1.515 15 residues pruned to eliminate duplicates Z: 17 15.167 1.972 0.635 0.438 0.812 0.312 N 1.545 17 residues pruned to eliminate duplicates Z: 16 15.811 2.133 0.558 0.451 0.800 0.400 N 1.615 16 residues pruned to eliminate duplicates Z: 15 13.106 2.060 0.579 0.414 0.786 0.429 N 1.500 15 residues pruned to eliminate duplicates Z: 17 16.351 1.935 0.518 0.556 0.875 0.500 N 1.507 17 residues pruned to eliminate duplicates Z: 16 15.937 2.000 0.518 0.565 0.800 0.600 CB 1.591 16 residues pruned to eliminate duplicates Z: 18 16.334 1.999 0.529 0.549 0.824 0.353 CB 1.501 18 residues pruned to eliminate duplicates Z: 12 7.396 1.574 0.208 0.605 1.000 0.636 CA 1.062 7 residues pruned to eliminate duplicates Z: 11 8.291 1.727 0.311 0.587 0.900 0.600 N 1.184 12 residues pruned to eliminate duplicates Z: 11 10.599 1.536 0.536 0.830 0.900 0.600 CA 1.187 11 residues pruned to eliminate duplicates Z: 11 5.593 1.855 0.209 0.500 0.700 0.400 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 4.975 1.827 0.059 0.450 0.857 0.429 CB 1.194 8 residues pruned to eliminate duplicates Z: 18 9.268 1.936 0.305 0.431 0.824 0.412 CB 1.160 18 residues pruned to eliminate duplicates Z: 18 13.770 1.968 0.425 0.710 0.882 0.588 CB 1.116 18 residues pruned to eliminate duplicates Z: 16 14.646 1.973 0.560 0.698 0.933 0.667 CB 1.099 16 residues pruned to eliminate duplicates Z: 14 13.236 2.013 0.609 0.750 0.846 0.846 CB 1.071 14 residues pruned to eliminate duplicates Z: 19 12.510 1.923 0.505 0.610 0.778 0.500 CB 1.181 19 residues pruned to eliminate duplicates Z: 22 14.152 1.952 0.419 0.635 0.905 0.667 CB 1.086 22 residues pruned to eliminate duplicates Z: 13 18.682 2.127 0.617 0.773 1.000 0.750 CA 1.232 13 residues pruned to eliminate duplicates Z: 17 15.358 1.977 0.637 0.729 0.938 0.562 CB 1.029 17 residues pruned to eliminate duplicates Z: 15 15.845 1.861 0.753 0.733 0.929 0.714 CB 1.134 15 residues pruned to eliminate duplicates Z: 14 14.822 2.023 0.539 0.733 1.000 0.769 CB 1.071 14 residues pruned to eliminate duplicates Z: 15 19.407 2.016 0.698 0.796 1.000 0.643 CB 1.169 15 residues pruned to eliminate duplicates Z: 17 18.647 1.910 0.768 0.793 0.938 0.688 CB 1.138 15 residues pruned to eliminate duplicates Z: 18 17.747 1.865 0.914 0.846 1.000 0.647 CB 0.896 18 residues pruned to eliminate duplicates Z: 9 8.164 2.087 0.549 0.402 0.875 0.125 CA 1.132 9 residues pruned to eliminate duplicates Z: 10 11.552 1.979 0.552 0.662 0.889 0.444 N 1.213 10 residues pruned to eliminate duplicates Z: 16 20.076 2.156 0.506 0.689 0.867 0.600 CA 1.550 23 residues pruned to eliminate duplicates Z: 12 18.963 2.225 0.736 0.756 0.909 0.727 CA 1.297 12 residues pruned to eliminate duplicates Z: 19 19.208 2.095 0.607 0.656 0.833 0.500 CB 1.396 17 residues pruned to eliminate duplicates Z: 13 24.138 2.163 0.748 0.804 1.000 0.583 CA 1.413 13 residues pruned to eliminate duplicates Z: 17 22.758 2.178 0.731 0.683 0.812 0.562 CA 1.570 18 residues pruned to eliminate duplicates Z: 12 24.759 2.188 0.899 0.811 1.000 0.545 CA 1.370 12 residues pruned to eliminate duplicates Z: 13 15.136 2.191 0.427 0.722 0.833 0.583 CA 1.373 13 residues pruned to eliminate duplicates Z: 18 19.202 2.132 0.602 0.561 0.824 0.529 CB 1.560 18 residues pruned to eliminate duplicates Z: 19 20.700 2.131 0.567 0.630 0.833 0.500 CB 1.551 18 residues pruned to eliminate duplicates Z: 14 20.193 2.179 0.651 0.683 0.923 0.462 CA 1.426 14 residues pruned to eliminate duplicates Z: 20 19.230 2.080 0.564 0.630 0.895 0.474 CB 1.342 20 residues pruned to eliminate duplicates Z: 8 2.873 1.570 0.366 0.424 0.429 0.429 O 1.279 8 residues pruned to eliminate duplicates Z: 20 17.465 2.068 0.625 0.636 0.789 0.526 CB 1.330 20 residues pruned to eliminate duplicates Z: 10 18.203 1.906 0.756 0.820 1.000 0.778 CB 1.373 13 residues pruned to eliminate duplicates Z: 12 12.718 1.807 0.610 0.859 0.909 0.818 CB 1.066 11 residues pruned to eliminate duplicates Z: 14 12.647 1.692 0.611 0.793 0.923 0.615 CB 1.078 14 residues pruned to eliminate duplicates Z: 11 15.086 1.820 0.876 0.753 0.900 0.600 CB 1.240 12 residues pruned to eliminate duplicates Z: 13 17.523 1.666 0.888 0.801 1.000 0.750 CB 1.236 13 residues pruned to eliminate duplicates Z: 12 14.404 1.685 0.764 0.757 0.909 0.455 CB 1.279 12 residues pruned to eliminate duplicates Z: 12 15.019 1.802 0.847 0.770 0.909 0.818 CB 1.179 12 residues pruned to eliminate duplicates Z: 13 10.168 1.713 0.735 0.830 0.833 0.833 CB 0.891 13 residues pruned to eliminate duplicates Z: 12 9.231 1.779 0.364 0.762 0.818 0.636 CB 1.110 12 residues pruned to eliminate duplicates Z: 15 10.881 1.698 0.652 0.515 0.857 0.643 CB 1.191 15 residues pruned to eliminate duplicates Z: 15 11.652 1.685 0.458 0.666 1.000 0.857 CB 1.087 15 residues pruned to eliminate duplicates Z: 7 3.497 1.502 1.008 0.204 0.667 0.500 CA 1.008 264 residues left after pruning, divided into chains as follows: A: 22 B: 6 C: 7 D: 7 E: 9 F: 7 G: 8 H: 13 I: 11 J: 8 K: 24 L: 11 M: 28 N: 27 O: 22 P: 21 Q: 20 R: 13 CC for partial structure against native data = 21.63 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.461, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.583, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.580, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.576, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3248 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 598 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 24.418 2.174 0.768 0.775 1.000 0.583 CA 1.437 B: 10 13.806 2.027 0.659 0.756 0.889 0.556 N 1.226 10 residues pruned to eliminate duplicates C: 10 9.702 1.907 0.084 0.873 0.889 0.889 CB 1.281 D: 10 13.517 1.996 0.508 0.814 1.000 0.444 CB 1.139 10 residues pruned to eliminate duplicates E: 10 10.899 2.008 0.156 0.822 0.889 0.778 CB 1.333 10 residues pruned to eliminate duplicates F: 11 10.801 2.001 0.303 0.794 0.800 0.600 CB 1.265 G: 8 6.733 1.868 0.529 0.790 0.714 0.429 CB 0.967 H: 7 6.964 1.941 0.575 0.540 0.667 0.500 CB 1.342 I: 12 23.452 2.168 0.843 0.870 1.000 0.818 CA 1.291 12 residues pruned to eliminate duplicates J: 11 10.649 1.762 0.351 0.839 0.900 0.700 N 1.173 K: 9 10.570 1.920 0.327 0.829 0.750 0.750 N 1.472 9 residues pruned to eliminate duplicates L: 9 9.557 2.054 0.488 0.720 0.875 0.625 CA 1.036 9 residues pruned to eliminate duplicates M: 9 11.714 1.896 0.577 0.794 0.875 0.625 N 1.224 N: 6 4.606 1.571 0.354 0.661 1.000 0.600 CB 0.834 O: 9 8.843 1.872 0.349 0.756 0.875 0.625 N 1.126 9 residues pruned to eliminate duplicates P: 10 12.418 2.070 0.292 0.796 0.889 0.667 CB 1.344 10 residues pruned to eliminate duplicates Q: 10 12.044 1.989 0.696 0.838 0.889 0.444 CB 1.001 R: 18 16.009 1.993 0.153 0.875 1.000 0.824 CB 1.228 S: 11 9.106 1.814 0.487 0.684 0.700 0.400 N 1.287 T: 11 10.735 2.023 0.183 0.770 0.700 0.500 CB 1.596 10 residues pruned to eliminate duplicates U: 8 9.661 1.849 0.566 0.751 0.857 0.714 CB 1.176 6 residues pruned to eliminate duplicates V: 9 2.793 1.700 0.036 0.463 0.875 0.500 CB 0.665 W: 8 4.641 1.658 1.090 0.693 0.571 0.286 CB 0.743 8 residues pruned to eliminate duplicates X: 12 16.815 2.184 0.208 0.845 1.000 0.727 CB 1.429 12 residues pruned to eliminate duplicates Y: 14 23.132 1.995 1.134 0.920 1.000 0.615 CB 1.061 15 residues pruned to eliminate duplicates Z: 18 19.646 1.875 0.588 0.886 1.000 0.706 CB 1.155 18 residues pruned to eliminate duplicates Z: 6 2.059 1.309 0.622 0.296 0.600 0.400 C 0.908 Z: 15 21.045 2.035 0.531 0.885 0.857 0.857 CB 1.521 15 residues pruned to eliminate duplicates Z: 10 17.287 1.919 0.657 0.858 0.889 0.778 N 1.501 9 residues pruned to eliminate duplicates Z: 21 16.070 1.984 0.702 0.603 0.800 0.450 CB 1.206 21 residues pruned to eliminate duplicates Z: 15 13.197 2.037 0.221 0.817 0.929 0.786 CB 1.160 10 residues pruned to eliminate duplicates Z: 16 5.524 1.675 0.328 0.275 0.667 0.333 CB 1.241 Z: 9 9.339 1.604 0.510 0.761 1.000 0.500 CA 1.081 7 residues pruned to eliminate duplicates Z: 10 11.083 1.765 0.255 0.851 1.000 0.778 N 1.234 10 residues pruned to eliminate duplicates Z: 18 17.085 1.857 0.594 0.849 0.941 0.765 CB 1.102 17 residues pruned to eliminate duplicates Z: 12 8.752 1.823 0.463 0.866 0.909 0.909 CB 0.797 Z: 15 20.831 2.072 0.676 0.861 0.929 0.714 CA 1.269 15 residues pruned to eliminate duplicates Z: 6 3.197 1.823 0.061 0.477 0.800 0.800 CB 0.946 Z: 13 19.293 1.931 0.558 0.800 1.000 0.583 N 1.424 13 residues pruned to eliminate duplicates Z: 7 5.086 1.896 0.241 0.545 0.833 0.667 CB 1.013 Z: 10 15.088 1.943 0.336 0.849 1.000 0.889 CA 1.436 11 residues pruned to eliminate duplicates Z: 10 12.774 2.033 0.188 0.738 0.889 0.556 CB 1.602 10 residues pruned to eliminate duplicates Z: 12 11.705 1.790 0.608 0.827 0.909 0.818 CB 1.016 12 residues pruned to eliminate duplicates Z: 6 4.589 1.589 0.101 0.492 1.000 1.000 N 1.183 4 residues pruned to eliminate duplicates Z: 13 7.293 1.635 0.382 0.395 0.833 0.583 CB 1.248 9 residues pruned to eliminate duplicates Z: 9 4.131 1.506 0.477 0.238 0.750 0.250 CB 1.186 9 residues pruned to eliminate duplicates Z: 6 4.471 1.650 0.141 0.613 1.000 0.400 CB 0.954 6 residues pruned to eliminate duplicates Z: 9 12.387 2.041 0.622 0.841 0.875 0.375 CB 1.127 9 residues pruned to eliminate duplicates Z: 21 13.421 2.052 0.455 0.603 0.750 0.600 CB 1.215 21 residues pruned to eliminate duplicates Z: 10 14.491 1.865 0.573 0.792 1.000 0.444 CB 1.275 9 residues pruned to eliminate duplicates Z: 17 7.424 1.745 0.473 0.350 0.688 0.438 CB 1.236 17 residues pruned to eliminate duplicates Z: 7 4.147 1.709 0.456 0.470 0.833 0.333 CB 0.842 Z: 14 20.033 1.898 0.584 0.872 0.923 0.615 CA 1.460 Z: 7 8.648 2.002 0.134 0.702 0.833 0.667 CA 1.553 7 residues pruned to eliminate duplicates Z: 20 13.640 1.745 0.638 0.680 0.789 0.632 CB 1.176 9 residues pruned to eliminate duplicates Z: 10 5.151 1.739 0.260 0.331 0.778 0.444 CB 1.213 Z: 18 21.741 2.000 0.461 0.898 1.000 0.588 CB 1.291 18 residues pruned to eliminate duplicates 6 1.908 1.326 0.602 0.401 0.600 0.400 CB 0.743 ? Z: 6 3.964 1.883 0.466 0.586 0.600 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 20 20.145 1.905 0.207 0.929 0.947 0.842 CB 1.484 22 residues pruned to eliminate duplicates Z: 14 15.402 1.674 0.690 0.826 0.923 0.769 CB 1.234 14 residues pruned to eliminate duplicates Z: 12 22.203 2.227 0.441 0.823 1.000 0.636 CB 1.577 13 residues pruned to eliminate duplicates 6 1.104 1.545 0.222 0.850 1.000 0.800 CB 0.194 ? Z: 7 4.166 1.822 0.123 0.424 0.667 0.500 CA 1.349 Z: 10 15.403 2.007 0.259 0.871 1.000 0.889 CB 1.481 10 residues pruned to eliminate duplicates Z: 12 19.128 1.937 0.570 0.838 0.909 0.727 N 1.559 12 residues pruned to eliminate duplicates Z: 10 5.789 1.891 0.483 0.283 0.778 0.222 CB 1.130 9 residues pruned to eliminate duplicates Z: 10 7.056 1.426 0.878 0.628 0.778 0.111 CA 1.001 10 residues pruned to eliminate duplicates Z: 8 4.582 1.656 0.434 0.213 0.714 0.571 CB 1.432 7 residues pruned to eliminate duplicates Z: 19 14.155 1.796 0.838 0.864 0.889 0.444 CB 0.834 19 residues pruned to eliminate duplicates Z: 6 2.634 1.759 0.322 0.300 0.800 0.600 CB 0.792 Z: 6 4.547 1.476 0.236 0.707 1.000 0.600 CA 0.923 4 residues pruned to eliminate duplicates Z: 6 3.562 1.964 0.011 0.487 0.800 0.600 CB 1.015 Z: 11 3.943 1.535 0.403 0.326 0.700 0.500 CB 1.002 Z: 10 12.567 1.929 0.317 0.866 1.000 0.778 CB 1.207 10 residues pruned to eliminate duplicates Z: 11 5.555 1.818 0.620 0.892 0.900 0.600 CB 0.476 Z: 8 7.042 1.818 0.271 0.806 0.714 0.571 CA 1.235 Z: 6 4.288 1.897 0.199 0.446 0.800 0.400 CB 1.114 Z: 11 9.016 1.871 0.339 0.883 1.000 0.900 CB 0.822 11 residues pruned to eliminate duplicates Z: 8 14.582 2.124 0.955 0.775 1.000 0.571 CA 1.041 8 residues pruned to eliminate duplicates Z: 17 16.334 1.963 0.739 0.465 0.812 0.562 CB 1.527 17 residues pruned to eliminate duplicates Z: 8 13.266 1.713 1.016 0.877 0.857 0.429 CB 1.230 16 residues pruned to eliminate duplicates Z: 10 5.769 1.706 0.352 0.403 0.778 0.444 CB 1.187 10 residues pruned to eliminate duplicates Z: 6 3.482 1.476 0.404 0.539 0.800 0.400 CA 0.904 Z: 12 4.059 1.866 0.086 0.275 0.636 0.364 CB 1.224 Z: 7 4.664 1.593 -0.040 0.590 1.000 0.500 CB 1.143 Z: 15 17.595 2.079 0.732 0.812 1.000 0.786 CB 0.996 15 residues pruned to eliminate duplicates Z: 15 17.185 1.782 0.424 0.868 0.929 0.857 CB 1.425 14 residues pruned to eliminate duplicates Z: 6 3.960 2.032 0.797 0.861 1.000 1.000 CB 0.356 6 residues pruned to eliminate duplicates Z: 7 6.177 1.575 0.778 0.385 0.833 0.667 CB 1.222 Z: 8 8.755 1.448 0.754 0.822 0.857 0.571 N 1.150 7 residues pruned to eliminate duplicates Z: 7 4.138 1.559 0.376 0.622 0.833 0.667 CB 0.843 Z: 17 18.304 1.951 0.854 0.909 1.000 0.562 CB 0.898 17 residues pruned to eliminate duplicates Z: 17 17.131 1.706 0.670 0.719 0.875 0.625 CB 1.410 17 residues pruned to eliminate duplicates Z: 8 10.159 1.971 0.262 0.842 0.857 0.857 CB 1.341 8 residues pruned to eliminate duplicates Z: 8 2.268 1.507 0.206 0.126 0.857 0.429 N 0.878 Z: 11 18.309 1.996 0.417 0.886 1.000 0.800 CB 1.477 12 residues pruned to eliminate duplicates Z: 20 20.606 1.960 0.671 0.894 0.947 0.526 CB 1.092 20 residues pruned to eliminate duplicates Z: 9 3.223 1.599 0.411 0.305 0.625 0.625 CB 1.004 Z: 18 18.568 1.911 0.763 0.828 0.824 0.529 CB 1.222 18 residues pruned to eliminate duplicates Z: 11 11.129 1.933 0.361 0.679 0.800 0.500 N 1.419 11 residues pruned to eliminate duplicates Z: 8 7.457 1.814 0.428 0.443 0.857 0.857 CB 1.346 9 residues pruned to eliminate duplicates Z: 6 9.036 2.025 0.855 0.656 0.800 0.800 CB 1.163 6 residues pruned to eliminate duplicates Z: 8 9.220 1.748 0.122 0.716 1.000 0.286 CB 1.461 Z: 10 6.427 1.617 0.584 0.407 0.889 0.667 CB 1.037 7 residues pruned to eliminate duplicates Z: 21 19.281 1.853 0.741 0.882 0.900 0.350 CB 1.074 21 residues pruned to eliminate duplicates Z: 6 3.023 1.521 0.265 0.339 0.800 0.400 O 1.046 Z: 6 4.264 1.628 0.396 0.709 0.800 0.600 CB 0.867 7 residues pruned to eliminate duplicates Z: 7 3.199 1.369 0.342 0.538 0.667 0.500 N 1.028 Z: 6 6.934 1.399 1.009 0.735 0.800 0.600 CA 1.117 Z: 6 4.168 1.741 -0.358 0.669 1.000 1.000 N 1.426 6 residues pruned to eliminate duplicates Z: 8 11.215 1.731 0.486 0.830 1.000 0.857 CB 1.239 8 residues pruned to eliminate duplicates Z: 6 5.125 1.760 0.267 0.474 0.800 0.400 CB 1.319 5 residues pruned to eliminate duplicates Z: 6 5.317 1.587 0.243 0.715 0.800 0.600 CA 1.240 6 residues pruned to eliminate duplicates Z: 9 10.586 1.793 0.579 0.783 0.875 0.750 CB 1.178 9 residues pruned to eliminate duplicates Z: 14 11.345 1.775 0.599 0.761 0.923 0.692 CB 0.952 12 residues pruned to eliminate duplicates Z: 7 2.639 1.346 0.453 0.365 0.667 0.500 N 0.955 Z: 6 9.116 1.825 1.065 0.618 0.800 0.600 CA 1.210 6 residues pruned to eliminate duplicates Z: 6 2.722 1.187 0.539 0.378 0.800 0.400 N 0.949 Z: 10 7.336 1.803 0.564 0.672 0.778 0.556 CB 0.952 10 residues pruned to eliminate duplicates Z: 11 12.429 1.808 0.120 0.850 1.000 0.900 CB 1.438 11 residues pruned to eliminate duplicates Z: 8 6.668 1.609 0.350 0.459 0.857 0.571 N 1.412 8 residues pruned to eliminate duplicates Z: 7 12.483 1.979 0.599 0.725 0.833 0.500 N 1.577 7 residues pruned to eliminate duplicates 6 0.877 1.596 0.346 0.298 0.400 0.400 CB 0.572 ? Z: 9 4.826 1.668 0.485 0.372 0.750 0.375 CA 1.054 9 residues pruned to eliminate duplicates Z: 18 13.954 1.975 0.572 0.436 0.824 0.294 CB 1.415 18 residues pruned to eliminate duplicates Z: 13 20.626 1.968 0.402 0.906 1.000 0.833 CA 1.535 14 residues pruned to eliminate duplicates Z: 6 4.895 1.619 0.614 0.431 0.800 0.600 O 1.125 7 residues pruned to eliminate duplicates Z: 9 9.381 1.927 0.279 0.703 0.875 0.750 CB 1.278 8 residues pruned to eliminate duplicates Z: 7 2.850 1.517 0.500 0.289 0.667 0.667 CB 0.972 Z: 9 3.726 1.454 0.157 0.384 0.875 0.625 CB 1.012 Z: 10 3.683 1.446 0.316 0.185 0.889 0.444 CB 1.060 Z: 14 17.620 2.111 0.591 0.852 1.000 0.846 CB 1.076 14 residues pruned to eliminate duplicates Z: 12 10.777 1.768 0.070 0.805 1.000 0.636 CB 1.317 12 residues pruned to eliminate duplicates Z: 11 6.321 1.721 0.533 0.451 0.700 0.500 CB 1.138 11 residues pruned to eliminate duplicates Z: 13 17.690 1.908 0.533 0.829 0.917 0.833 CB 1.434 13 residues pruned to eliminate duplicates Z: 11 2.330 1.480 -0.076 0.384 0.700 0.500 CB 0.871 11 residues pruned to eliminate duplicates Z: 6 2.803 1.415 0.231 0.509 0.800 0.600 CB 0.891 Z: 6 5.682 1.393 0.808 0.632 1.000 0.800 CB 0.891 Z: 19 19.126 2.076 0.629 0.675 0.778 0.667 CA 1.458 13 residues pruned to eliminate duplicates Z: 20 21.147 1.945 0.662 0.910 0.842 0.579 CB 1.265 20 residues pruned to eliminate duplicates Z: 6 4.731 1.720 -0.137 0.711 1.000 0.400 CB 1.177 6 residues pruned to eliminate duplicates Z: 17 19.379 1.977 0.748 0.860 0.875 0.500 CB 1.178 17 residues pruned to eliminate duplicates Z: 14 14.132 1.763 0.434 0.693 0.923 0.538 CA 1.408 19 residues pruned to eliminate duplicates Z: 7 2.472 1.589 0.448 0.299 0.667 0.500 CB 0.823 5 residues pruned to eliminate duplicates Z: 16 14.331 1.735 0.564 0.811 1.000 0.600 CB 1.040 13 residues pruned to eliminate duplicates Z: 21 7.691 1.682 0.281 0.342 0.700 0.500 CB 1.354 19 residues pruned to eliminate duplicates Z: 8 2.846 1.463 0.651 0.220 0.714 0.429 O 0.866 Z: 9 2.951 1.395 0.483 0.303 0.750 0.500 CB 0.837 Z: 10 2.768 1.461 0.110 0.258 0.778 0.333 CB 0.965 7 residues pruned to eliminate duplicates Z: 7 6.218 1.560 0.436 0.787 1.000 1.000 CB 0.880 7 residues pruned to eliminate duplicates Z: 16 12.518 1.869 0.483 0.357 0.933 0.533 CA 1.459 16 residues pruned to eliminate duplicates Z: 8 5.158 1.510 0.326 0.584 0.857 0.714 CB 1.048 8 residues pruned to eliminate duplicates Z: 18 24.060 1.961 0.877 0.897 0.882 0.588 CB 1.286 18 residues pruned to eliminate duplicates Z: 11 13.343 1.801 0.576 0.684 0.900 0.600 CB 1.396 10 residues pruned to eliminate duplicates Z: 6 5.400 1.434 0.532 0.615 1.000 0.600 CB 0.985 Z: 11 10.771 1.687 0.373 0.747 1.000 0.800 CA 1.180 11 residues pruned to eliminate duplicates Z: 10 2.533 1.166 0.457 0.349 0.778 0.444 CB 0.753 Z: 7 2.867 1.552 -0.020 0.473 1.000 0.500 CB 0.790 7 residues pruned to eliminate duplicates Z: 6 2.106 1.824 -0.128 0.478 0.800 0.400 CB 0.756 6 residues pruned to eliminate duplicates Z: 6 2.540 1.441 0.328 0.289 1.000 0.600 CB 0.753 6 residues pruned to eliminate duplicates Z: 13 3.601 1.404 0.320 0.291 0.750 0.250 CB 0.945 6 residues pruned to eliminate duplicates Z: 13 13.125 1.995 0.375 0.846 0.833 0.500 CB 1.231 13 residues pruned to eliminate duplicates Z: 7 3.461 1.478 0.444 0.560 0.833 0.667 CB 0.749 Z: 10 5.344 1.799 0.145 0.434 0.889 0.556 CB 1.042 Z: 9 12.523 1.952 0.449 0.580 1.000 0.875 CA 1.449 Z: 8 6.270 1.571 0.610 0.664 0.857 0.286 CB 0.940 6 residues pruned to eliminate duplicates Z: 11 11.794 1.937 0.307 0.650 0.900 0.600 CB 1.423 11 residues pruned to eliminate duplicates Z: 11 11.180 1.746 0.481 0.787 0.800 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 6 3.416 1.570 0.685 0.288 0.800 0.800 N 0.916 7 residues pruned to eliminate duplicates Z: 10 16.328 1.771 0.782 0.841 1.000 0.667 CA 1.286 11 residues pruned to eliminate duplicates Z: 6 2.327 1.430 0.766 0.324 0.600 0.600 O 0.833 6 residues pruned to eliminate duplicates Z: 6 3.771 1.731 0.209 0.590 0.800 0.600 N 0.923 Z: 9 4.071 1.531 0.389 0.363 0.750 0.375 CB 1.045 Z: 18 14.320 1.831 0.678 0.453 0.824 0.353 N 1.441 16 residues pruned to eliminate duplicates Z: 9 2.474 1.259 0.419 0.304 0.750 0.375 CB 0.812 Z: 8 6.528 1.395 0.833 0.523 0.857 0.429 N 1.101 6 residues pruned to eliminate duplicates Z: 7 3.252 1.328 0.178 0.509 1.000 0.500 N 0.841 Z: 11 7.886 1.482 0.426 0.768 0.800 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 6 2.852 1.310 0.555 0.569 0.600 0.400 CB 0.976 4 residues pruned to eliminate duplicates Z: 9 8.484 1.799 0.541 0.492 0.875 0.625 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 3.761 1.428 0.820 0.324 0.889 0.556 CB 0.658 7 residues pruned to eliminate duplicates Z: 16 15.287 1.799 0.372 0.818 0.933 0.800 CA 1.300 16 residues pruned to eliminate duplicates Z: 9 6.331 1.727 0.407 0.674 0.875 0.375 CB 0.897 9 residues pruned to eliminate duplicates Z: 7 3.818 1.482 0.608 0.413 0.833 0.333 CB 0.860 Z: 7 6.933 1.526 0.258 0.638 1.000 0.833 O 1.296 7 residues pruned to eliminate duplicates Z: 8 3.244 1.379 0.632 0.417 0.571 0.571 CB 1.040 Z: 10 6.996 1.669 0.318 0.549 0.889 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 8 5.031 1.525 0.391 0.618 0.714 0.429 CA 1.123 Z: 8 8.181 1.743 0.277 0.525 1.000 0.571 O 1.356 10 residues pruned to eliminate duplicates Z: 8 7.808 1.602 0.050 0.785 1.000 0.714 CB 1.365 8 residues pruned to eliminate duplicates Z: 7 7.784 1.735 0.450 0.471 1.000 0.833 CA 1.302 6 residues pruned to eliminate duplicates Z: 6 3.535 1.447 0.456 0.292 0.800 0.400 CA 1.184 Z: 6 2.244 1.559 0.260 0.267 0.800 0.400 CB 0.833 6 0.330 0.827 0.121 0.292 0.600 0.400 N 0.335 ? Z: 6 7.439 1.977 0.156 0.780 1.000 0.800 CB 1.137 Z: 8 3.881 1.608 0.510 0.205 0.714 0.286 N 1.200 8 residues pruned to eliminate duplicates Z: 7 3.519 1.460 0.437 0.375 0.833 0.667 CB 0.939 Z: 17 16.793 1.902 0.561 0.814 1.000 0.562 CB 1.076 17 residues pruned to eliminate duplicates Z: 7 2.789 1.550 0.156 0.289 0.667 0.333 N 1.208 Z: 11 2.792 1.457 -0.007 0.508 0.700 0.400 CB 0.865 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 14.746 2.000 0.536 0.716 0.818 0.636 N 1.455 12 residues pruned to eliminate duplicates Z: 12 18.815 1.960 0.565 0.732 1.000 0.545 CB 1.501 12 residues pruned to eliminate duplicates Z: 12 20.926 2.032 0.843 0.719 0.909 0.455 N 1.520 12 residues pruned to eliminate duplicates Z: 11 18.106 1.990 0.488 0.764 1.000 0.700 CB 1.531 11 residues pruned to eliminate duplicates Z: 10 17.540 2.128 0.595 0.798 0.889 0.222 CB 1.494 10 residues pruned to eliminate duplicates Z: 10 12.940 2.083 0.616 0.688 0.778 0.333 CB 1.386 10 residues pruned to eliminate duplicates Z: 14 15.974 2.016 0.692 0.666 0.846 0.462 CB 1.317 14 residues pruned to eliminate duplicates Z: 12 6.472 1.736 0.616 0.477 0.818 0.182 CB 0.871 12 residues pruned to eliminate duplicates Z: 17 24.929 1.999 0.580 0.882 1.000 0.812 CB 1.427 17 residues pruned to eliminate duplicates Z: 18 25.463 2.080 0.605 0.901 1.000 0.765 CB 1.320 18 residues pruned to eliminate duplicates Z: 18 16.429 1.907 0.746 0.701 0.882 0.588 CB 1.130 18 residues pruned to eliminate duplicates Z: 18 25.145 1.962 0.883 0.808 0.941 0.647 CB 1.341 18 residues pruned to eliminate duplicates Z: 19 20.708 1.974 0.800 0.907 0.944 0.667 CB 1.034 19 residues pruned to eliminate duplicates Z: 17 19.957 2.069 0.668 0.885 0.875 0.250 CB 1.193 17 residues pruned to eliminate duplicates Z: 20 16.773 1.985 0.627 0.830 0.895 0.526 CB 1.001 20 residues pruned to eliminate duplicates Z: 16 23.855 2.073 0.854 0.879 1.000 0.533 CB 1.162 16 residues pruned to eliminate duplicates Z: 17 20.949 2.025 0.926 0.844 0.938 0.625 CB 1.065 17 residues pruned to eliminate duplicates Z: 20 18.681 1.977 0.726 0.844 0.895 0.421 CB 1.045 20 residues pruned to eliminate duplicates Z: 20 15.273 1.996 0.416 0.800 0.789 0.579 CB 1.208 26 residues pruned to eliminate duplicates Z: 17 21.082 2.017 0.749 0.906 1.000 0.688 CB 1.063 18 residues pruned to eliminate duplicates Z: 6 4.960 1.676 0.287 0.416 1.000 0.600 CB 1.123 6 residues pruned to eliminate duplicates Z: 6 6.190 1.896 0.153 0.435 1.000 0.600 CB 1.355 6 residues pruned to eliminate duplicates Z: 8 4.241 1.772 0.217 0.313 0.714 0.429 CB 1.280 8 residues pruned to eliminate duplicates Z: 9 4.317 1.785 0.411 0.062 0.875 0.625 N 1.231 8 residues pruned to eliminate duplicates Z: 6 2.077 1.570 0.420 0.231 0.800 0.200 CB 0.713 6 residues pruned to eliminate duplicates Z: 10 5.930 1.709 0.438 0.161 0.889 0.333 N 1.369 9 residues pruned to eliminate duplicates Z: 7 6.952 1.985 0.042 0.730 0.833 0.833 CB 1.338 7 residues pruned to eliminate duplicates Z: 7 15.031 2.012 0.470 0.851 1.000 1.000 CB 1.537 8 residues pruned to eliminate duplicates Z: 7 14.931 2.066 0.436 0.840 1.000 1.000 CA 1.533 7 residues pruned to eliminate duplicates Z: 6 15.082 2.160 0.444 0.825 1.000 0.800 CB 1.632 6 residues pruned to eliminate duplicates Z: 9 4.457 1.557 0.270 0.359 1.000 0.375 CB 0.928 Z: 6 4.025 1.446 0.522 0.365 1.000 0.800 CA 0.945 Z: 8 8.557 1.688 0.769 0.513 0.857 0.571 CB 1.248 5 residues pruned to eliminate duplicates Z: 12 6.961 1.555 0.458 0.460 0.909 0.455 CB 1.061 28 residues pruned to eliminate duplicates Z: 12 10.398 1.866 0.427 0.623 0.818 0.545 CA 1.281 12 residues pruned to eliminate duplicates Z: 10 5.838 2.000 0.195 0.534 0.667 0.444 CA 1.181 10 residues pruned to eliminate duplicates Z: 11 6.614 1.791 0.154 0.609 0.800 0.600 CA 1.141 11 residues pruned to eliminate duplicates Z: 7 10.204 2.205 0.236 0.777 0.833 0.500 CA 1.437 7 residues pruned to eliminate duplicates Z: 11 15.112 2.050 0.346 0.723 0.900 0.500 N 1.573 11 residues pruned to eliminate duplicates Z: 11 5.851 1.766 0.089 0.540 0.800 0.500 N 1.157 11 residues pruned to eliminate duplicates Z: 10 14.427 2.087 0.479 0.728 0.889 0.333 CA 1.427 10 residues pruned to eliminate duplicates Z: 12 14.950 2.019 0.268 0.676 1.000 0.364 N 1.497 12 residues pruned to eliminate duplicates Z: 8 10.325 1.857 0.572 0.680 0.857 0.429 CB 1.322 8 residues pruned to eliminate duplicates Z: 9 7.561 1.660 0.807 0.548 0.750 0.250 CB 1.134 9 residues pruned to eliminate duplicates Z: 12 12.032 1.841 0.467 0.743 0.818 0.455 N 1.320 12 residues pruned to eliminate duplicates Z: 10 8.327 2.058 -0.017 0.798 0.889 0.556 CB 1.188 10 residues pruned to eliminate duplicates Z: 9 11.975 2.145 0.204 0.816 1.000 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 9 9.136 2.150 0.034 0.795 0.875 0.750 CB 1.282 9 residues pruned to eliminate duplicates Z: 11 14.726 1.966 0.760 0.735 0.900 0.800 CB 1.211 11 residues pruned to eliminate duplicates Z: 10 12.537 1.862 0.334 0.831 1.000 0.556 CB 1.265 10 residues pruned to eliminate duplicates Z: 9 18.636 2.162 0.597 0.842 1.000 0.625 CB 1.422 10 residues pruned to eliminate duplicates Z: 10 12.532 1.940 0.589 0.771 0.889 0.778 CB 1.200 10 residues pruned to eliminate duplicates Z: 18 10.550 1.744 0.777 0.432 0.706 0.294 CB 1.254 18 residues pruned to eliminate duplicates Z: 6 7.485 1.943 1.299 0.437 0.800 0.200 N 1.000 6 residues pruned to eliminate duplicates Z: 16 7.639 1.544 0.355 0.362 0.933 0.467 CB 1.172 11 residues pruned to eliminate duplicates Z: 6 4.357 1.646 0.490 0.453 0.800 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 9 6.786 1.802 0.359 0.454 0.750 0.375 CB 1.369 9 residues pruned to eliminate duplicates Z: 11 6.887 1.663 0.321 0.440 0.800 0.400 CB 1.318 11 residues pruned to eliminate duplicates Z: 10 6.836 1.734 0.440 0.459 0.778 0.444 CB 1.222 17 residues pruned to eliminate duplicates Z: 13 21.214 1.901 0.605 0.879 1.000 0.750 CB 1.456 13 residues pruned to eliminate duplicates Z: 14 16.567 1.991 0.567 0.787 0.769 0.615 CB 1.488 14 residues pruned to eliminate duplicates Z: 17 19.540 1.865 0.727 0.691 0.875 0.562 N 1.456 15 residues pruned to eliminate duplicates Z: 16 22.819 1.784 0.651 0.869 1.000 0.733 CB 1.461 14 residues pruned to eliminate duplicates Z: 9 20.619 1.939 0.846 0.807 1.000 0.750 N 1.558 11 residues pruned to eliminate duplicates Z: 16 19.280 1.733 0.580 0.873 1.000 0.733 CA 1.323 16 residues pruned to eliminate duplicates Z: 18 18.791 1.838 0.447 0.708 1.000 0.529 CA 1.418 18 residues pruned to eliminate duplicates Z: 15 16.963 1.841 0.488 0.819 0.929 0.643 CA 1.351 15 residues pruned to eliminate duplicates Z: 22 19.627 1.848 0.606 0.636 1.000 0.381 CB 1.270 19 residues pruned to eliminate duplicates Z: 15 20.495 1.908 0.590 0.878 0.929 0.714 CA 1.411 15 residues pruned to eliminate duplicates Z: 19 23.402 1.995 0.468 0.772 0.944 0.389 CB 1.567 19 residues pruned to eliminate duplicates Z: 16 23.402 1.885 0.582 0.855 1.000 0.667 CA 1.495 16 residues pruned to eliminate duplicates Z: 16 23.037 1.993 0.541 0.801 1.000 0.733 CB 1.489 16 residues pruned to eliminate duplicates Z: 8 6.539 1.743 0.496 0.543 0.857 0.571 CB 1.059 22 residues pruned to eliminate duplicates Z: 7 5.654 1.599 0.664 0.695 0.833 0.333 CB 0.871 6 residues pruned to eliminate duplicates Z: 8 12.676 1.732 0.981 0.792 1.000 0.571 CB 1.081 7 residues pruned to eliminate duplicates Z: 6 7.748 1.712 0.696 0.752 0.800 0.400 CA 1.192 6 residues pruned to eliminate duplicates Z: 8 3.514 1.676 0.460 0.454 0.857 0.286 CB 0.664 6 residues pruned to eliminate duplicates Z: 8 7.605 1.608 0.801 0.445 1.000 0.429 CA 1.050 9 residues pruned to eliminate duplicates Z: 10 11.453 1.568 0.810 0.668 1.000 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 8 2.983 1.795 0.201 0.321 0.714 0.571 CB 0.891 8 residues pruned to eliminate duplicates Z: 7 3.784 1.354 0.491 0.500 1.000 0.833 CB 0.765 5 residues pruned to eliminate duplicates Z: 6 3.103 1.688 0.380 0.264 0.800 0.400 CA 0.975 6 residues pruned to eliminate duplicates Z: 9 8.518 1.782 0.647 0.458 0.875 0.375 CB 1.225 18 residues pruned to eliminate duplicates Z: 13 11.759 1.676 0.585 0.589 1.000 0.500 CB 1.174 13 residues pruned to eliminate duplicates Z: 18 6.734 1.680 0.476 0.410 0.765 0.412 CB 0.946 23 residues pruned to eliminate duplicates Z: 15 15.335 1.624 0.823 0.698 1.000 0.643 CA 1.155 15 residues pruned to eliminate duplicates Z: 18 13.099 1.763 0.553 0.480 0.882 0.588 CA 1.342 18 residues pruned to eliminate duplicates Z: 16 11.152 1.765 0.572 0.464 0.800 0.267 CA 1.345 16 residues pruned to eliminate duplicates Z: 21 9.837 1.726 0.386 0.460 0.700 0.300 N 1.369 21 residues pruned to eliminate duplicates Z: 19 12.138 1.738 0.469 0.472 0.833 0.278 CB 1.383 19 residues pruned to eliminate duplicates Z: 7 6.365 1.615 1.157 0.698 0.667 0.167 CB 0.934 7 residues pruned to eliminate duplicates Z: 8 3.080 1.791 0.491 0.457 0.571 0.286 CB 0.798 8 residues pruned to eliminate duplicates Z: 10 4.661 1.810 0.742 0.358 0.778 0.000 CB 0.739 7 residues pruned to eliminate duplicates Z: 20 23.249 1.865 0.698 0.746 1.000 0.526 CB 1.353 42 residues pruned to eliminate duplicates Z: 10 8.674 1.729 0.633 0.767 0.778 0.556 CB 1.039 9 residues pruned to eliminate duplicates Z: 14 14.525 1.798 0.776 0.795 0.846 0.462 CB 1.151 15 residues pruned to eliminate duplicates Z: 12 14.594 1.759 0.688 0.736 1.000 0.818 CA 1.199 12 residues pruned to eliminate duplicates Z: 15 10.292 1.791 0.689 0.342 0.786 0.643 CA 1.375 15 residues pruned to eliminate duplicates Z: 10 6.474 1.901 0.687 0.403 0.889 0.556 CB 0.838 10 residues pruned to eliminate duplicates Z: 10 10.893 1.810 0.744 0.630 0.778 0.444 CA 1.310 10 residues pruned to eliminate duplicates Z: 10 12.491 1.862 0.786 0.581 0.889 0.778 CB 1.304 9 residues pruned to eliminate duplicates Z: 9 7.174 1.691 0.521 0.590 0.750 0.625 N 1.206 9 residues pruned to eliminate duplicates Z: 6 5.768 1.879 0.290 0.571 0.800 0.600 N 1.242 6 residues pruned to eliminate duplicates Z: 9 8.292 1.902 -0.009 0.668 0.875 0.875 N 1.522 9 residues pruned to eliminate duplicates Z: 15 7.346 1.621 0.191 0.556 0.929 0.714 CB 1.036 15 residues pruned to eliminate duplicates Z: 13 8.352 1.601 0.203 0.490 0.917 0.583 CB 1.381 13 residues pruned to eliminate duplicates Z: 20 13.310 1.836 0.506 0.481 0.842 0.632 CB 1.337 29 residues pruned to eliminate duplicates Z: 15 13.040 1.866 0.130 0.766 0.857 0.786 CB 1.523 15 residues pruned to eliminate duplicates Z: 16 7.079 1.758 0.246 0.294 0.867 0.400 CB 1.213 16 residues pruned to eliminate duplicates Z: 10 12.482 2.013 0.330 0.741 1.000 0.444 CB 1.252 10 residues pruned to eliminate duplicates Z: 16 9.655 1.892 0.345 0.517 0.733 0.400 CB 1.313 16 residues pruned to eliminate duplicates Z: 15 13.030 1.907 0.489 0.560 0.786 0.357 CB 1.473 15 residues pruned to eliminate duplicates Z: 11 12.159 1.952 0.828 0.782 0.700 0.500 N 1.201 11 residues pruned to eliminate duplicates Z: 8 10.711 2.092 0.375 0.759 0.857 0.429 CB 1.304 8 residues pruned to eliminate duplicates Z: 20 20.610 1.884 0.716 0.569 0.947 0.316 N 1.444 20 residues pruned to eliminate duplicates Z: 16 14.968 1.790 0.916 0.530 0.800 0.533 N 1.369 16 residues pruned to eliminate duplicates Z: 14 14.792 1.894 0.815 0.809 0.846 0.308 N 1.078 14 residues pruned to eliminate duplicates Z: 15 24.711 1.868 0.928 0.858 1.000 0.643 CB 1.350 17 residues pruned to eliminate duplicates Z: 18 24.366 1.977 0.775 0.891 0.882 0.471 CB 1.372 18 residues pruned to eliminate duplicates Z: 21 25.548 1.914 0.772 0.772 0.950 0.400 N 1.394 21 residues pruned to eliminate duplicates Z: 12 13.847 1.752 0.789 0.743 0.818 0.273 CB 1.310 12 residues pruned to eliminate duplicates Z: 9 13.336 1.964 0.630 0.572 0.875 0.375 N 1.571 9 residues pruned to eliminate duplicates Z: 10 9.351 1.902 0.607 0.549 0.667 0.444 CB 1.457 10 residues pruned to eliminate duplicates Z: 10 8.631 1.732 0.428 0.681 0.778 0.444 N 1.267 10 residues pruned to eliminate duplicates Z: 9 8.074 1.883 0.799 0.573 0.625 0.250 N 1.257 9 residues pruned to eliminate duplicates Z: 7 3.282 1.202 0.626 0.496 1.000 0.667 CB 0.688 Z: 11 6.299 1.715 0.699 0.311 0.800 0.400 CB 1.054 4 residues pruned to eliminate duplicates 6 0.996 1.613 1.004 0.377 0.200 0.000 CB 0.785 ? Z: 13 15.002 1.929 0.789 0.737 0.750 0.250 N 1.353 13 residues pruned to eliminate duplicates Z: 17 18.600 2.054 0.739 0.520 0.812 0.312 CB 1.571 17 residues pruned to eliminate duplicates Z: 17 16.508 2.001 0.594 0.551 0.812 0.375 CB 1.515 23 residues pruned to eliminate duplicates Z: 16 15.149 2.111 0.471 0.461 0.800 0.400 CB 1.639 16 residues pruned to eliminate duplicates Z: 15 15.289 2.110 0.561 0.474 0.857 0.357 CB 1.486 15 residues pruned to eliminate duplicates Z: 15 14.687 2.089 0.486 0.502 0.857 0.214 CB 1.472 15 residues pruned to eliminate duplicates Z: 16 14.235 2.031 0.558 0.478 0.733 0.333 CA 1.620 16 residues pruned to eliminate duplicates Z: 22 15.739 1.897 0.495 0.500 0.810 0.476 CA 1.495 22 residues pruned to eliminate duplicates Z: 19 15.990 1.972 0.414 0.569 0.833 0.389 CA 1.517 19 residues pruned to eliminate duplicates Z: 22 15.118 1.870 0.490 0.503 0.810 0.381 CB 1.459 22 residues pruned to eliminate duplicates Z: 10 8.679 1.958 0.300 0.360 1.000 0.556 CB 1.322 10 residues pruned to eliminate duplicates Z: 14 8.418 1.777 0.463 0.480 0.692 0.385 N 1.323 14 residues pruned to eliminate duplicates Z: 10 6.471 1.899 0.276 0.493 0.889 0.444 CB 1.008 10 residues pruned to eliminate duplicates Z: 8 9.179 1.966 0.289 0.585 0.857 0.714 CA 1.471 8 residues pruned to eliminate duplicates Z: 12 8.718 1.954 0.285 0.376 0.909 0.364 CB 1.315 12 residues pruned to eliminate duplicates Z: 7 7.336 1.973 0.462 0.417 0.833 0.333 N 1.358 7 residues pruned to eliminate duplicates Z: 16 16.115 2.113 0.333 0.790 0.867 0.600 CB 1.321 16 residues pruned to eliminate duplicates Z: 21 13.467 1.996 0.288 0.663 0.850 0.600 CB 1.185 21 residues pruned to eliminate duplicates Z: 10 11.511 1.938 0.517 0.631 0.889 0.444 CB 1.298 10 residues pruned to eliminate duplicates Z: 16 15.669 2.104 0.432 0.816 0.933 0.667 CB 1.093 16 residues pruned to eliminate duplicates Z: 19 18.289 2.034 0.509 0.707 0.889 0.500 CB 1.310 19 residues pruned to eliminate duplicates Z: 16 16.373 1.967 0.805 0.865 0.867 0.733 CB 1.007 16 residues pruned to eliminate duplicates Z: 19 16.844 2.028 0.472 0.694 0.889 0.556 CB 1.253 19 residues pruned to eliminate duplicates Z: 16 17.269 2.101 0.500 0.778 0.933 0.667 CB 1.186 16 residues pruned to eliminate duplicates Z: 23 13.266 1.868 0.465 0.575 0.864 0.500 CB 1.114 23 residues pruned to eliminate duplicates Z: 11 15.808 2.036 0.905 0.661 0.900 0.600 CA 1.233 10 residues pruned to eliminate duplicates Z: 16 24.626 2.063 0.735 0.893 1.000 0.800 CA 1.275 16 residues pruned to eliminate duplicates Z: 11 20.916 2.016 1.055 0.901 1.000 0.800 CB 1.139 11 residues pruned to eliminate duplicates Z: 18 18.095 1.917 0.798 0.827 0.941 0.588 CB 1.020 17 residues pruned to eliminate duplicates Z: 13 18.557 2.133 0.609 0.790 1.000 0.583 CA 1.210 13 residues pruned to eliminate duplicates Z: 10 12.169 2.083 0.935 0.477 0.889 0.333 CA 1.159 9 residues pruned to eliminate duplicates Z: 13 27.800 2.144 0.988 0.830 1.000 0.583 CA 1.416 21 residues pruned to eliminate duplicates Z: 13 21.350 2.056 0.593 0.785 1.000 0.583 CB 1.464 13 residues pruned to eliminate duplicates Z: 22 17.959 1.981 0.520 0.578 0.810 0.524 CA 1.492 13 residues pruned to eliminate duplicates Z: 13 24.887 2.181 0.796 0.819 1.000 0.667 CA 1.390 13 residues pruned to eliminate duplicates Z: 15 19.612 2.096 0.668 0.618 0.929 0.500 CA 1.444 15 residues pruned to eliminate duplicates Z: 20 20.947 2.004 0.603 0.598 0.895 0.526 CB 1.522 20 residues pruned to eliminate duplicates Z: 19 23.452 2.152 0.590 0.661 0.889 0.611 CA 1.566 19 residues pruned to eliminate duplicates Z: 18 16.409 2.043 0.476 0.613 0.765 0.588 CA 1.551 18 residues pruned to eliminate duplicates Z: 13 21.306 2.257 0.761 0.739 0.833 0.583 CA 1.499 13 residues pruned to eliminate duplicates Z: 19 22.076 2.115 0.719 0.640 0.833 0.389 CB 1.506 19 residues pruned to eliminate duplicates Z: 20 18.517 2.087 0.592 0.647 0.789 0.737 CB 1.413 20 residues pruned to eliminate duplicates Z: 19 23.127 2.139 0.660 0.660 0.833 0.500 CB 1.588 19 residues pruned to eliminate duplicates Z: 8 6.867 1.739 0.378 0.375 0.857 0.571 CA 1.444 8 residues pruned to eliminate duplicates Z: 20 15.788 2.048 0.447 0.655 0.789 0.474 CB 1.340 20 residues pruned to eliminate duplicates Z: 12 7.217 1.780 0.610 0.507 0.727 0.545 CA 1.038 12 residues pruned to eliminate duplicates Z: 8 5.446 1.721 0.211 0.505 0.857 0.714 CB 1.147 8 residues pruned to eliminate duplicates Z: 10 10.394 1.981 0.683 0.788 0.778 0.667 CB 1.037 10 residues pruned to eliminate duplicates Z: 11 10.943 1.935 0.646 0.782 0.900 0.600 CB 0.941 10 residues pruned to eliminate duplicates Z: 10 11.272 1.928 0.957 0.837 0.778 0.556 CB 0.957 11 residues pruned to eliminate duplicates Z: 15 11.156 1.743 0.556 0.761 0.857 0.643 CB 1.017 14 residues pruned to eliminate duplicates Z: 13 14.604 1.877 0.634 0.863 0.917 0.750 CB 1.101 12 residues pruned to eliminate duplicates Z: 13 12.544 1.793 0.545 0.806 0.917 0.833 CB 1.092 13 residues pruned to eliminate duplicates Z: 14 12.912 1.778 0.735 0.780 0.923 0.692 CB 0.983 15 residues pruned to eliminate duplicates Z: 13 11.141 1.800 0.487 0.852 0.917 0.750 CB 0.969 13 residues pruned to eliminate duplicates Z: 16 12.614 1.754 0.434 0.797 0.867 0.600 CB 1.153 16 residues pruned to eliminate duplicates Z: 16 10.177 1.752 0.222 0.744 0.867 0.667 CB 1.139 16 residues pruned to eliminate duplicates Z: 15 13.977 1.812 0.383 0.784 1.000 0.643 CB 1.161 15 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 8 D: 20 E: 6 F: 7 G: 21 H: 10 I: 7 J: 10 K: 11 L: 9 M: 28 N: 29 O: 21 P: 23 Q: 15 R: 6 S: 10 CC for partial structure against native data = 21.37 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.451, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3250 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 611 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.838 1.997 0.299 0.849 1.000 0.800 CB 1.432 B: 11 14.308 1.878 0.439 0.810 1.000 0.300 CB 1.279 11 residues pruned to eliminate duplicates C: 9 14.407 1.925 0.771 0.845 0.875 0.625 N 1.269 D: 8 11.904 1.973 0.153 0.754 1.000 0.714 N 1.576 8 residues pruned to eliminate duplicates E: 13 17.142 2.014 0.611 0.868 1.000 0.833 CA 1.115 F: 9 14.671 1.930 0.708 0.827 0.875 0.625 N 1.355 9 residues pruned to eliminate duplicates G: 9 18.888 2.073 0.566 0.853 1.000 0.750 N 1.520 H: 10 16.514 2.131 0.240 0.867 1.000 0.889 CB 1.524 10 residues pruned to eliminate duplicates I: 16 23.531 2.081 0.789 0.888 0.933 0.667 CB 1.260 J: 13 23.031 2.138 0.583 0.888 0.917 0.750 CB 1.545 K: 16 28.389 2.103 0.843 0.903 1.000 0.533 CA 1.348 16 residues pruned to eliminate duplicates L: 10 11.089 1.958 0.477 0.850 0.889 0.444 CB 1.065 10 residues pruned to eliminate duplicates M: 12 15.902 1.968 0.355 0.851 1.000 0.818 CB 1.331 N: 9 15.383 1.983 0.559 0.796 0.875 0.625 CB 1.551 9 residues pruned to eliminate duplicates O: 10 12.725 1.976 0.134 0.821 1.000 0.667 CB 1.433 10 residues pruned to eliminate duplicates P: 17 20.332 1.989 0.815 0.910 0.875 0.375 CB 1.142 16 residues pruned to eliminate duplicates Q: 8 6.562 1.877 0.627 0.636 0.857 0.429 CB 0.834 R: 19 27.167 1.958 0.917 0.906 0.944 0.333 CB 1.285 12 residues pruned to eliminate duplicates S: 13 21.494 2.217 0.339 0.914 1.000 0.917 CB 1.478 13 residues pruned to eliminate duplicates T: 21 21.548 1.955 0.473 0.875 1.000 0.800 CB 1.217 20 residues pruned to eliminate duplicates U: 11 6.375 1.753 0.487 0.231 0.900 0.300 CB 1.176 V: 12 16.830 2.107 0.675 0.797 1.000 0.545 CA 1.109 12 residues pruned to eliminate duplicates W: 9 9.873 2.001 0.390 0.739 0.875 0.750 CA 1.158 9 residues pruned to eliminate duplicates X: 13 6.264 1.629 0.160 0.448 0.917 0.667 CB 1.101 Y: 16 16.473 1.797 0.456 0.827 0.867 0.600 N 1.413 Z: 21 24.986 1.967 0.808 0.883 0.900 0.600 CB 1.263 21 residues pruned to eliminate duplicates Z: 17 18.893 1.865 0.665 0.758 0.938 0.688 CA 1.290 Z: 9 5.456 1.846 0.182 0.448 0.875 0.375 CB 1.065 Z: 8 5.339 1.546 0.340 0.338 0.857 0.429 N 1.357 Z: 11 13.188 1.899 0.575 0.863 1.000 0.800 CB 1.023 11 residues pruned to eliminate duplicates Z: 7 5.085 2.009 0.185 0.403 0.667 0.500 CB 1.449 7 residues pruned to eliminate duplicates Z: 8 10.256 2.078 -0.035 0.896 1.000 0.429 N 1.385 8 residues pruned to eliminate duplicates Z: 13 14.729 1.978 0.308 0.846 0.833 0.750 CB 1.465 13 residues pruned to eliminate duplicates Z: 9 20.577 2.141 0.873 0.905 1.000 0.625 CA 1.291 9 residues pruned to eliminate duplicates Z: 13 12.097 1.785 0.619 0.663 0.833 0.583 CB 1.247 10 residues pruned to eliminate duplicates Z: 16 13.833 1.716 0.632 0.697 0.800 0.467 CB 1.332 16 residues pruned to eliminate duplicates Z: 8 8.284 1.898 -0.009 0.779 1.000 0.714 CB 1.301 8 residues pruned to eliminate duplicates Z: 6 2.895 1.473 0.425 0.539 0.600 0.600 O 0.989 Z: 21 23.285 1.966 0.382 0.882 1.000 0.800 CB 1.387 21 residues pruned to eliminate duplicates Z: 15 24.820 2.109 0.852 0.939 1.000 0.714 CB 1.180 15 residues pruned to eliminate duplicates Z: 11 12.109 1.893 0.396 0.729 0.800 0.600 N 1.474 11 residues pruned to eliminate duplicates Z: 11 12.141 1.731 0.581 0.860 0.900 0.800 CB 1.146 10 residues pruned to eliminate duplicates Z: 11 9.127 1.823 0.674 0.700 0.800 0.800 CB 0.985 11 residues pruned to eliminate duplicates Z: 21 29.530 1.943 0.809 0.910 1.000 0.450 CB 1.332 22 residues pruned to eliminate duplicates Z: 8 13.887 1.807 0.546 0.875 1.000 0.714 CA 1.367 Z: 11 13.359 1.934 0.170 0.860 1.000 0.800 CB 1.372 11 residues pruned to eliminate duplicates Z: 13 6.019 1.730 0.403 0.406 0.750 0.333 CB 1.053 Z: 10 7.121 1.808 0.239 0.753 0.889 0.556 CB 0.951 10 residues pruned to eliminate duplicates 7 1.907 1.116 0.599 0.247 0.667 0.333 CA 0.876 ? Z: 8 3.159 1.361 0.531 0.377 0.857 0.429 CB 0.762 Z: 6 3.396 1.266 0.500 0.614 1.000 0.600 N 0.718 Z: 15 14.596 1.792 0.569 0.557 0.857 0.571 O 1.532 15 residues pruned to eliminate duplicates Z: 19 20.919 2.032 0.324 0.865 1.000 0.611 CB 1.342 19 residues pruned to eliminate duplicates Z: 16 15.815 2.031 0.106 0.902 1.000 0.800 CA 1.297 16 residues pruned to eliminate duplicates Z: 7 5.685 1.681 0.452 0.431 0.833 0.667 CA 1.225 Z: 6 4.292 1.811 0.318 0.328 0.600 0.600 N 1.618 Z: 13 11.539 1.772 0.509 0.640 0.917 0.667 CB 1.192 13 residues pruned to eliminate duplicates Z: 6 2.442 1.570 0.480 0.417 0.600 0.600 CB 0.854 Z: 6 11.999 2.196 0.393 0.673 1.000 0.600 CA 1.496 8 residues pruned to eliminate duplicates Z: 19 17.098 1.947 0.637 0.598 0.833 0.556 CB 1.382 12 residues pruned to eliminate duplicates Z: 8 6.334 1.590 0.363 0.566 1.000 0.714 CB 1.036 7 residues pruned to eliminate duplicates Z: 13 23.507 2.064 0.780 0.854 1.000 0.750 CA 1.364 21 residues pruned to eliminate duplicates Z: 15 19.158 2.135 0.397 0.894 1.000 0.857 CB 1.232 15 residues pruned to eliminate duplicates Z: 9 6.591 2.045 0.092 0.886 1.000 0.750 CB 0.753 9 residues pruned to eliminate duplicates Z: 10 7.602 1.751 0.446 0.362 0.889 0.556 CB 1.307 11 residues pruned to eliminate duplicates Z: 8 7.673 1.778 0.651 0.425 0.857 0.429 CA 1.247 6 residues pruned to eliminate duplicates Z: 6 5.630 1.600 0.410 0.755 0.800 0.400 N 1.111 5 residues pruned to eliminate duplicates Z: 15 19.083 2.142 0.324 0.901 1.000 0.857 CB 1.284 15 residues pruned to eliminate duplicates Z: 19 24.684 2.016 0.555 0.889 0.944 0.778 CB 1.414 19 residues pruned to eliminate duplicates Z: 6 5.192 1.766 0.232 0.736 0.800 0.800 CB 1.079 Z: 7 7.665 1.633 0.553 0.679 1.000 0.667 CB 1.046 6 residues pruned to eliminate duplicates Z: 8 6.404 1.587 0.402 0.668 0.857 0.571 N 1.087 Z: 21 14.608 1.837 0.594 0.572 0.850 0.500 CB 1.223 28 residues pruned to eliminate duplicates Z: 9 9.116 2.071 0.147 0.830 1.000 0.625 CB 1.021 9 residues pruned to eliminate duplicates Z: 14 19.492 1.983 0.840 0.857 0.846 0.538 N 1.290 14 residues pruned to eliminate duplicates Z: 7 10.933 2.088 0.101 0.810 1.000 0.833 CB 1.482 6 residues pruned to eliminate duplicates Z: 6 4.429 1.641 0.659 0.839 0.600 0.600 CB 0.906 6 residues pruned to eliminate duplicates Z: 9 5.481 1.865 0.330 0.570 0.750 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 14 12.758 1.819 0.276 0.811 0.923 0.538 CB 1.260 13 residues pruned to eliminate duplicates Z: 17 20.521 2.072 0.385 0.894 1.000 0.750 CB 1.282 17 residues pruned to eliminate duplicates Z: 12 16.781 1.815 0.474 0.812 1.000 0.727 CA 1.442 8 residues pruned to eliminate duplicates Z: 13 18.064 1.990 0.831 0.811 0.917 0.667 CA 1.191 13 residues pruned to eliminate duplicates Z: 8 5.209 1.420 0.445 0.434 0.857 0.571 CB 1.198 8 residues pruned to eliminate duplicates Z: 8 2.484 1.629 0.280 0.288 0.857 0.429 CB 0.667 Z: 9 11.297 1.774 0.538 0.792 0.875 0.750 CA 1.295 9 residues pruned to eliminate duplicates Z: 13 10.510 1.752 0.606 0.765 0.917 0.750 CB 0.931 13 residues pruned to eliminate duplicates Z: 16 14.633 1.782 0.334 0.797 0.933 0.667 CB 1.313 15 residues pruned to eliminate duplicates Z: 6 8.243 1.936 0.776 0.801 1.000 0.400 CA 0.824 6 residues pruned to eliminate duplicates Z: 13 16.429 1.990 0.683 0.867 0.917 0.667 CB 1.130 13 residues pruned to eliminate duplicates Z: 8 6.560 1.730 0.767 0.840 0.857 0.571 CB 0.706 Z: 11 17.165 1.859 0.413 0.838 1.000 0.800 N 1.545 9 residues pruned to eliminate duplicates Z: 7 2.615 1.536 0.244 0.487 0.833 0.500 CB 0.679 Z: 9 5.515 1.816 -0.090 0.647 0.750 0.375 CB 1.372 9 residues pruned to eliminate duplicates Z: 8 6.068 1.596 0.085 0.774 1.000 0.714 N 1.039 8 1.885 1.317 0.057 0.315 0.714 0.429 CB 0.879 ? Z: 6 4.342 1.828 0.351 0.684 0.800 0.400 CB 0.830 Z: 15 14.826 2.077 0.269 0.842 0.929 0.643 CB 1.207 15 residues pruned to eliminate duplicates Z: 9 9.269 1.828 0.185 0.679 0.875 0.750 O 1.466 9 residues pruned to eliminate duplicates Z: 6 4.454 1.614 -0.064 0.481 1.000 0.600 CB 1.345 Z: 6 2.037 1.725 0.369 0.495 0.800 0.800 CB 0.485 5 residues pruned to eliminate duplicates Z: 17 8.626 1.848 0.421 0.342 0.750 0.438 CB 1.301 17 residues pruned to eliminate duplicates Z: 10 5.932 1.623 0.092 0.346 1.000 0.556 CB 1.318 6 residues pruned to eliminate duplicates Z: 11 11.510 1.744 0.251 0.792 1.000 0.800 N 1.292 11 residues pruned to eliminate duplicates Z: 6 3.739 1.738 0.674 0.728 0.600 0.600 CB 0.780 Z: 12 14.702 1.822 0.416 0.850 1.000 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 7 8.423 1.763 0.293 0.888 1.000 0.833 CA 1.086 Z: 7 5.798 1.660 0.728 0.760 0.833 0.500 CB 0.786 7 residues pruned to eliminate duplicates Z: 20 21.244 1.919 0.630 0.856 0.947 0.526 CB 1.213 23 residues pruned to eliminate duplicates Z: 6 4.364 1.756 -0.005 0.677 1.000 0.800 CB 0.949 Z: 7 2.997 1.682 0.224 0.421 1.000 0.833 CB 0.645 Z: 8 5.225 1.566 0.625 0.712 1.000 0.714 N 0.641 6 residues pruned to eliminate duplicates Z: 11 4.924 1.496 0.520 0.388 0.700 0.600 CB 1.102 7 1.414 1.386 0.337 0.250 0.500 0.333 N 0.830 ? Z: 9 9.292 1.878 0.754 0.626 0.875 0.375 CB 1.012 9 residues pruned to eliminate duplicates Z: 7 5.135 1.586 0.228 0.485 1.000 0.667 CB 1.093 7 residues pruned to eliminate duplicates Z: 10 11.204 1.882 0.553 0.730 1.000 0.667 CA 1.039 15 residues pruned to eliminate duplicates Z: 6 4.611 1.681 0.409 0.621 0.800 0.400 CB 0.971 Z: 8 4.233 1.527 0.546 0.367 0.857 0.714 CB 0.912 8 residues pruned to eliminate duplicates Z: 6 4.860 1.475 0.558 0.573 0.800 0.600 N 1.101 Z: 10 4.867 1.670 0.785 0.539 0.556 0.222 CB 0.943 13 residues pruned to eliminate duplicates 7 1.783 1.390 0.253 0.292 0.500 0.333 CA 1.056 ? Z: 6 7.408 1.883 0.441 0.794 0.800 0.400 CA 1.179 6 residues pruned to eliminate duplicates Z: 12 8.550 1.713 0.605 0.650 0.818 0.636 CB 0.996 10 residues pruned to eliminate duplicates Z: 13 14.758 1.824 0.355 0.768 1.000 0.750 CB 1.359 13 residues pruned to eliminate duplicates Z: 8 18.422 1.966 0.665 0.797 1.000 0.571 CB 1.640 8 residues pruned to eliminate duplicates Z: 15 12.778 1.646 0.450 0.807 0.857 0.857 N 1.277 14 residues pruned to eliminate duplicates Z: 12 5.999 1.770 0.136 0.392 0.909 0.545 CB 1.109 14 residues pruned to eliminate duplicates Z: 9 4.771 1.521 0.164 0.391 1.000 0.500 N 1.069 8 residues pruned to eliminate duplicates Z: 11 3.269 1.639 0.567 0.240 0.600 0.300 CB 0.907 Z: 6 3.064 1.452 0.742 0.593 0.800 0.600 CB 0.619 Z: 7 3.003 1.499 0.610 0.215 0.667 0.500 CB 1.065 7 residues pruned to eliminate duplicates Z: 6 3.532 1.503 1.057 0.388 0.600 0.600 CB 0.959 Z: 7 3.486 1.709 0.474 0.332 0.833 0.667 CB 0.814 6 1.583 1.251 0.316 0.299 0.600 0.600 N 0.896 ? Z: 11 16.075 1.913 0.730 0.813 0.900 0.800 N 1.299 11 residues pruned to eliminate duplicates Z: 15 30.332 2.025 1.112 0.909 1.000 0.214 CB 1.346 18 residues pruned to eliminate duplicates Z: 11 16.805 1.838 0.694 0.810 1.000 0.700 CA 1.302 11 residues pruned to eliminate duplicates Z: 19 21.433 1.840 0.569 0.875 1.000 0.833 CB 1.272 19 residues pruned to eliminate duplicates Z: 10 2.182 1.200 0.258 0.285 0.667 0.556 CB 0.921 Z: 8 2.186 1.557 0.422 0.180 0.571 0.143 CB 0.960 Z: 6 2.550 1.650 0.331 0.298 0.800 0.600 N 0.814 Z: 7 4.753 1.464 0.303 0.484 1.000 0.333 CB 1.033 Z: 10 10.400 1.968 0.630 0.730 0.778 0.444 N 1.130 10 residues pruned to eliminate duplicates Z: 10 18.422 1.996 0.550 0.870 1.000 0.778 CB 1.448 11 residues pruned to eliminate duplicates 6 1.750 1.508 0.159 0.134 0.800 0.400 CB 0.882 ? Z: 16 14.848 1.794 0.335 0.804 0.933 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 9 2.234 1.635 0.201 0.291 0.750 0.750 CB 0.677 8 residues pruned to eliminate duplicates Z: 10 9.640 1.799 0.305 0.792 1.000 0.556 CA 1.060 10 residues pruned to eliminate duplicates Z: 14 12.596 1.561 0.766 0.827 0.846 0.538 N 1.128 14 residues pruned to eliminate duplicates Z: 11 8.057 1.653 0.683 0.806 0.800 0.500 CB 0.877 11 residues pruned to eliminate duplicates Z: 13 11.731 1.624 0.480 0.799 0.917 0.750 CA 1.183 13 residues pruned to eliminate duplicates Z: 8 2.144 1.433 0.447 0.290 0.429 0.429 CB 1.154 Z: 15 23.880 2.127 0.530 0.919 1.000 0.714 CB 1.382 15 residues pruned to eliminate duplicates Z: 14 10.347 1.632 0.193 0.818 0.923 0.769 CB 1.211 14 residues pruned to eliminate duplicates Z: 12 15.511 1.838 0.492 0.844 1.000 0.636 CB 1.269 12 residues pruned to eliminate duplicates Z: 7 2.099 1.434 0.919 0.291 0.500 0.500 CB 0.788 7 residues pruned to eliminate duplicates Z: 10 4.910 1.426 0.492 0.458 0.778 0.556 CB 1.032 10 residues pruned to eliminate duplicates Z: 12 4.820 1.708 0.505 0.255 0.818 0.364 CB 0.916 8 residues pruned to eliminate duplicates Z: 13 3.945 1.570 0.304 0.347 0.667 0.417 CB 0.985 13 residues pruned to eliminate duplicates Z: 21 20.148 1.790 0.498 0.885 1.000 0.500 CB 1.213 21 residues pruned to eliminate duplicates Z: 9 4.074 1.243 0.445 0.440 0.875 0.500 N 0.975 Z: 14 10.128 1.532 0.717 0.732 0.846 0.692 CA 1.024 7 residues pruned to eliminate duplicates Z: 11 11.248 1.916 0.244 0.833 0.900 0.700 CB 1.243 11 residues pruned to eliminate duplicates Z: 10 9.244 1.602 0.663 0.751 0.778 0.556 CA 1.188 10 residues pruned to eliminate duplicates Z: 8 3.380 1.469 0.819 0.423 0.714 0.429 N 0.725 Z: 6 5.687 1.700 0.604 0.357 0.800 0.600 CB 1.361 Z: 6 2.398 1.788 -0.432 0.753 0.600 0.600 CB 1.404 8 1.703 1.516 0.140 0.222 0.571 0.286 N 0.903 ? Z: 14 11.242 1.694 0.472 0.875 0.846 0.769 CB 1.075 14 residues pruned to eliminate duplicates Z: 8 4.823 1.888 0.243 0.338 0.714 0.286 N 1.297 8 residues pruned to eliminate duplicates Z: 29 8.838 1.619 0.479 0.327 0.750 0.357 CB 1.125 12 residues pruned to eliminate duplicates Z: 6 3.428 1.372 1.144 0.448 0.800 0.600 CB 0.687 Z: 13 13.830 1.795 0.679 0.850 0.917 0.833 CB 1.071 14 residues pruned to eliminate duplicates Z: 8 2.912 1.557 0.077 0.294 0.714 0.571 N 1.157 Z: 16 15.562 2.010 0.131 0.884 1.000 0.933 CB 1.277 16 residues pruned to eliminate duplicates Z: 6 5.507 1.461 0.732 0.578 0.800 0.600 CB 1.128 Z: 7 2.944 1.570 0.368 0.310 0.667 0.333 O 1.036 Z: 17 6.977 1.771 0.562 0.386 0.750 0.250 CB 0.948 17 residues pruned to eliminate duplicates Z: 6 2.122 1.254 0.248 0.281 0.800 0.200 CB 0.970 Z: 10 5.565 1.482 0.375 0.446 0.889 0.667 CA 1.083 10 residues pruned to eliminate duplicates Z: 6 5.199 1.598 0.322 0.500 1.000 0.600 O 1.100 Z: 9 6.444 1.684 0.434 0.525 0.875 0.625 CB 1.051 11 residues pruned to eliminate duplicates Z: 8 4.158 1.504 0.561 0.411 0.714 0.429 CB 1.029 7 1.710 1.245 0.246 0.459 0.667 0.667 N 0.704 ? Z: 13 14.716 1.674 0.857 0.877 1.000 0.583 N 0.992 12 residues pruned to eliminate duplicates Z: 13 12.188 1.604 0.447 0.845 1.000 0.667 CB 1.127 14 residues pruned to eliminate duplicates Z: 6 6.836 1.400 1.092 0.479 1.000 0.400 O 1.066 Z: 6 2.207 1.466 0.617 0.460 0.800 0.600 CB 0.542 6 0.641 1.196 0.445 0.465 0.800 0.400 CB 0.215 ? Z: 6 2.620 1.305 0.285 0.634 1.000 0.600 N 0.616 Z: 11 21.151 1.966 0.715 0.749 1.000 0.800 CB 1.588 10 residues pruned to eliminate duplicates Z: 20 9.269 1.831 0.420 0.360 0.737 0.632 CB 1.291 29 residues pruned to eliminate duplicates Z: 12 10.674 1.761 0.509 0.657 0.909 0.727 CA 1.151 12 residues pruned to eliminate duplicates Z: 25 11.145 1.796 0.498 0.434 0.792 0.500 CB 1.144 15 residues pruned to eliminate duplicates 6 1.750 1.148 0.605 0.679 1.000 0.800 CB 0.361 ? Z: 13 14.730 1.838 0.528 0.708 0.917 0.667 CB 1.368 13 residues pruned to eliminate duplicates Z: 10 6.602 1.664 0.385 0.522 0.778 0.778 CB 1.200 Z: 7 2.785 1.469 0.009 0.520 0.667 0.667 CB 1.129 6 1.024 1.232 -0.069 0.404 0.600 0.400 CB 0.737 ? Z: 14 20.032 2.118 0.601 0.812 1.000 0.462 CB 1.249 14 residues pruned to eliminate duplicates Z: 7 4.048 1.460 0.473 0.347 0.833 0.333 CB 1.088 Z: 8 2.577 1.531 0.128 0.351 0.857 0.286 N 0.774 Z: 8 8.334 1.723 0.539 0.740 0.857 0.429 CA 1.118 8 residues pruned to eliminate duplicates Z: 11 5.706 1.587 0.517 0.258 0.900 0.300 CA 1.098 11 residues pruned to eliminate duplicates Z: 7 6.669 1.678 0.378 0.512 0.833 0.667 CA 1.396 7 residues pruned to eliminate duplicates Z: 9 8.663 1.696 0.365 0.494 1.000 0.750 CB 1.331 11 residues pruned to eliminate duplicates Z: 12 12.950 1.961 0.457 0.587 0.909 0.545 CB 1.383 12 residues pruned to eliminate duplicates Z: 19 20.275 2.097 0.483 0.803 0.889 0.667 CB 1.326 19 residues pruned to eliminate duplicates Z: 17 11.841 1.700 0.657 0.761 0.750 0.375 CB 1.111 17 residues pruned to eliminate duplicates 7 1.905 1.506 0.523 0.352 0.500 0.500 CB 0.796 ? Z: 12 3.255 1.117 0.257 0.324 0.909 0.636 CA 0.933 Z: 9 9.233 1.569 0.530 0.805 1.000 0.750 CA 1.043 9 residues pruned to eliminate duplicates Z: 7 4.933 1.472 0.509 0.620 0.833 0.667 CB 0.971 7 residues pruned to eliminate duplicates Z: 9 2.508 1.326 0.180 0.381 0.750 0.500 CB 0.858 Z: 16 8.148 1.668 0.323 0.463 0.800 0.333 CB 1.238 16 residues pruned to eliminate duplicates Z: 7 4.006 1.144 1.273 0.840 0.833 0.667 CA 0.563 Z: 6 7.772 1.820 0.678 0.865 0.800 0.600 CB 1.042 7 residues pruned to eliminate duplicates Z: 7 4.437 1.709 0.087 0.413 0.833 0.500 CB 1.282 7 residues pruned to eliminate duplicates Z: 8 7.966 1.807 0.366 0.528 0.857 0.714 O 1.384 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.986 1.880 0.569 0.631 0.833 0.500 CB 1.027 7 residues pruned to eliminate duplicates Z: 6 5.946 2.012 0.609 0.486 0.800 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 10 11.542 1.838 0.442 0.776 0.778 0.556 CA 1.463 10 residues pruned to eliminate duplicates Z: 8 17.803 1.925 0.881 0.835 1.000 0.857 CA 1.392 10 residues pruned to eliminate duplicates Z: 12 16.996 1.736 0.866 0.807 1.000 0.636 CA 1.209 11 residues pruned to eliminate duplicates Z: 9 14.054 1.748 0.856 0.848 0.875 0.500 CA 1.298 9 residues pruned to eliminate duplicates Z: 9 13.989 1.921 0.746 0.772 0.875 0.625 N 1.325 9 residues pruned to eliminate duplicates Z: 10 9.092 1.617 0.873 0.646 0.778 0.222 CA 1.123 10 residues pruned to eliminate duplicates Z: 15 14.328 1.593 0.646 0.738 0.929 0.500 N 1.270 14 residues pruned to eliminate duplicates Z: 12 12.056 1.777 0.480 0.838 0.818 0.364 N 1.263 12 residues pruned to eliminate duplicates Z: 8 2.896 1.572 0.481 0.438 0.714 0.429 CB 0.702 8 residues pruned to eliminate duplicates Z: 8 3.483 1.520 0.349 0.604 0.714 0.571 CB 0.814 6 residues pruned to eliminate duplicates Z: 6 4.921 1.592 0.795 0.304 1.000 0.400 CB 0.958 9 residues pruned to eliminate duplicates Z: 6 2.039 1.793 0.416 0.183 0.600 0.200 CB 0.877 6 residues pruned to eliminate duplicates Z: 15 15.065 2.144 0.483 0.530 0.786 0.357 CB 1.566 15 residues pruned to eliminate duplicates Z: 16 15.452 2.083 0.562 0.550 0.800 0.533 CB 1.459 16 residues pruned to eliminate duplicates Z: 16 16.905 2.070 0.472 0.573 0.867 0.667 CB 1.539 16 residues pruned to eliminate duplicates Z: 17 15.141 2.056 0.567 0.602 0.812 0.375 CB 1.312 17 residues pruned to eliminate duplicates Z: 11 15.358 1.932 0.600 0.835 0.800 0.400 N 1.471 11 residues pruned to eliminate duplicates Z: 17 11.006 1.993 0.355 0.514 0.688 0.375 CB 1.460 17 residues pruned to eliminate duplicates Z: 16 15.028 2.055 0.379 0.568 0.867 0.600 CB 1.479 16 residues pruned to eliminate duplicates Z: 16 17.596 2.004 0.584 0.558 0.933 0.467 CB 1.450 16 residues pruned to eliminate duplicates Z: 11 15.402 1.897 0.593 0.766 0.900 0.500 CA 1.414 11 residues pruned to eliminate duplicates Z: 17 17.506 1.999 0.499 0.624 0.938 0.438 CB 1.387 17 residues pruned to eliminate duplicates Z: 16 14.608 2.019 0.521 0.596 0.800 0.667 CB 1.400 16 residues pruned to eliminate duplicates Z: 6 3.481 1.794 0.201 0.348 0.600 0.600 N 1.420 6 residues pruned to eliminate duplicates Z: 7 7.116 1.762 0.502 0.234 1.000 0.667 N 1.495 7 residues pruned to eliminate duplicates Z: 7 4.630 1.809 0.525 0.208 0.667 0.500 CB 1.452 Z: 7 3.338 1.486 0.158 0.429 1.000 0.167 CB 0.853 Z: 17 22.553 2.008 0.435 0.839 1.000 0.688 CB 1.461 17 residues pruned to eliminate duplicates Z: 14 17.635 1.950 0.566 0.686 0.846 0.538 CA 1.595 14 residues pruned to eliminate duplicates Z: 14 18.447 2.011 0.577 0.673 0.923 0.538 CB 1.490 14 residues pruned to eliminate duplicates Z: 17 14.969 1.899 0.654 0.559 0.812 0.562 CB 1.385 17 residues pruned to eliminate duplicates Z: 12 12.475 1.925 0.236 0.737 0.909 0.636 CB 1.406 12 residues pruned to eliminate duplicates Z: 13 19.468 2.084 0.543 0.739 0.917 0.583 CB 1.539 13 residues pruned to eliminate duplicates Z: 8 6.699 1.665 0.755 0.480 0.857 0.143 N 1.031 8 residues pruned to eliminate duplicates Z: 13 11.728 1.909 0.533 0.645 0.833 0.250 CB 1.212 13 residues pruned to eliminate duplicates Z: 18 27.992 2.079 0.541 0.902 1.000 0.647 CB 1.512 18 residues pruned to eliminate duplicates Z: 20 23.348 2.030 0.424 0.807 1.000 0.579 CB 1.419 20 residues pruned to eliminate duplicates Z: 11 13.843 2.023 0.551 0.870 0.900 0.500 CB 1.132 11 residues pruned to eliminate duplicates Z: 19 20.982 1.986 0.774 0.813 0.833 0.222 CB 1.283 19 residues pruned to eliminate duplicates Z: 21 28.743 1.979 0.721 0.881 0.950 0.550 CB 1.438 21 residues pruned to eliminate duplicates Z: 18 28.306 2.131 0.798 0.904 0.941 0.647 CB 1.356 18 residues pruned to eliminate duplicates Z: 20 21.820 2.021 0.664 0.757 0.947 0.526 CB 1.249 20 residues pruned to eliminate duplicates Z: 7 9.021 1.759 0.835 0.736 0.833 0.500 CB 1.107 Z: 20 32.248 2.049 0.979 0.911 0.947 0.474 CB 1.366 27 residues pruned to eliminate duplicates Z: 18 31.566 2.099 0.865 0.903 1.000 0.529 CB 1.394 18 residues pruned to eliminate duplicates Z: 8 8.029 1.920 0.409 0.213 1.000 0.286 CA 1.573 8 residues pruned to eliminate duplicates Z: 10 6.631 1.803 0.375 0.179 0.889 0.444 CB 1.478 10 residues pruned to eliminate duplicates Z: 6 2.793 1.689 0.538 0.139 0.600 0.000 CB 1.254 6 residues pruned to eliminate duplicates Z: 10 6.359 1.837 0.377 0.165 0.889 0.444 CB 1.418 10 residues pruned to eliminate duplicates Z: 8 5.933 1.953 0.197 0.071 1.000 0.429 N 1.678 8 residues pruned to eliminate duplicates Z: 8 8.797 1.980 0.163 0.696 0.857 0.714 CA 1.408 8 residues pruned to eliminate duplicates Z: 8 7.891 2.012 0.267 0.631 0.714 0.714 CA 1.449 8 residues pruned to eliminate duplicates Z: 7 11.614 2.067 0.195 0.819 1.000 0.833 CB 1.455 7 residues pruned to eliminate duplicates Z: 7 15.162 2.138 0.448 0.808 1.000 1.000 CA 1.528 6 residues pruned to eliminate duplicates Z: 11 12.849 1.975 0.356 0.773 0.900 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 10 13.706 2.072 0.455 0.759 0.889 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 10 17.792 2.079 0.639 0.789 0.889 0.556 CB 1.519 10 residues pruned to eliminate duplicates Z: 10 13.654 2.149 0.469 0.685 0.778 0.667 CA 1.563 10 residues pruned to eliminate duplicates Z: 11 20.009 2.104 0.742 0.717 0.900 0.700 CB 1.575 11 residues pruned to eliminate duplicates Z: 11 17.273 1.993 0.607 0.876 0.900 0.700 CB 1.377 11 residues pruned to eliminate duplicates Z: 10 15.030 2.050 0.563 0.668 0.889 0.667 CB 1.506 10 residues pruned to eliminate duplicates Z: 11 9.124 1.988 0.230 0.672 0.800 0.500 CB 1.258 11 residues pruned to eliminate duplicates Z: 14 7.260 1.620 0.305 0.378 0.846 0.385 CB 1.281 14 residues pruned to eliminate duplicates Z: 13 7.774 1.650 0.290 0.408 0.833 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 6 2.345 1.491 0.252 0.256 0.600 0.400 N 1.239 6 residues pruned to eliminate duplicates Z: 11 5.293 1.655 0.271 0.387 0.800 0.400 CB 1.121 11 residues pruned to eliminate duplicates Z: 10 6.995 1.873 0.126 0.468 0.778 0.556 CB 1.469 10 residues pruned to eliminate duplicates Z: 10 8.476 1.899 0.375 0.435 0.889 0.444 CB 1.302 13 residues pruned to eliminate duplicates Z: 8 8.616 1.605 0.331 0.741 1.000 0.571 N 1.229 10 residues pruned to eliminate duplicates Z: 7 11.707 1.777 1.015 0.775 0.833 0.667 CB 1.257 8 residues pruned to eliminate duplicates Z: 7 6.943 1.828 0.854 0.749 0.667 0.500 CB 1.004 7 residues pruned to eliminate duplicates Z: 16 9.069 1.648 0.899 0.424 0.800 0.267 CB 1.012 13 residues pruned to eliminate duplicates Z: 7 8.556 1.722 0.878 0.785 0.667 0.167 CB 1.261 7 residues pruned to eliminate duplicates Z: 12 6.265 1.543 0.720 0.525 0.727 0.545 CB 0.955 12 residues pruned to eliminate duplicates Z: 9 3.540 1.595 0.752 0.155 0.625 0.375 CB 1.095 10 residues pruned to eliminate duplicates Z: 6 6.372 1.684 0.548 0.462 1.000 0.600 CA 1.136 6 residues pruned to eliminate duplicates Z: 11 5.518 1.821 0.316 0.434 0.700 0.400 CB 1.114 11 residues pruned to eliminate duplicates Z: 12 9.457 1.803 0.433 0.510 0.909 0.455 CB 1.202 12 residues pruned to eliminate duplicates Z: 11 9.264 1.779 0.699 0.475 0.800 0.300 N 1.242 11 residues pruned to eliminate duplicates Z: 13 10.042 1.848 0.703 0.402 0.833 0.250 N 1.225 13 residues pruned to eliminate duplicates Z: 17 13.436 1.823 0.727 0.548 0.875 0.250 CB 1.163 17 residues pruned to eliminate duplicates Z: 8 8.899 1.893 0.307 0.612 0.857 0.571 CB 1.426 8 residues pruned to eliminate duplicates Z: 12 8.431 1.805 0.434 0.430 0.818 0.545 CB 1.291 12 residues pruned to eliminate duplicates Z: 14 11.288 1.780 0.453 0.444 0.923 0.538 CA 1.389 14 residues pruned to eliminate duplicates Z: 9 11.046 1.861 0.671 0.585 0.875 0.500 N 1.323 9 residues pruned to eliminate duplicates Z: 17 13.785 1.896 0.644 0.505 0.875 0.438 CB 1.257 17 residues pruned to eliminate duplicates Z: 22 13.928 1.783 0.686 0.503 0.857 0.238 CB 1.175 22 residues pruned to eliminate duplicates Z: 14 5.283 1.735 0.530 0.346 0.692 0.231 CB 0.943 14 residues pruned to eliminate duplicates Z: 10 9.416 1.864 0.692 0.511 0.778 0.333 CA 1.266 10 residues pruned to eliminate duplicates Z: 9 11.230 1.979 0.718 0.558 0.875 0.250 CB 1.261 9 residues pruned to eliminate duplicates Z: 22 16.670 1.833 0.734 0.602 0.762 0.286 CB 1.363 22 residues pruned to eliminate duplicates Z: 9 10.403 1.943 0.843 0.654 0.875 0.750 CA 1.017 9 residues pruned to eliminate duplicates Z: 10 8.897 1.916 0.403 0.581 0.889 0.889 CA 1.148 10 residues pruned to eliminate duplicates 9 1.663 1.473 0.236 0.246 0.750 0.375 CB 0.577 ? Z: 27 22.247 1.871 0.684 0.646 0.885 0.538 CB 1.365 50 residues pruned to eliminate duplicates Z: 18 20.572 1.814 0.793 0.760 0.941 0.412 CA 1.294 18 residues pruned to eliminate duplicates Z: 11 9.896 1.669 0.263 0.653 1.000 0.800 N 1.287 8 residues pruned to eliminate duplicates Z: 8 6.456 1.642 0.064 0.676 1.000 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 7.408 1.811 0.037 0.592 1.000 0.857 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 7.910 1.786 0.121 0.732 1.000 0.400 N 1.435 6 residues pruned to eliminate duplicates Z: 10 6.031 1.762 0.503 0.404 0.667 0.444 CB 1.259 10 residues pruned to eliminate duplicates Z: 17 8.575 1.863 0.366 0.448 0.750 0.625 CB 1.185 21 residues pruned to eliminate duplicates Z: 13 14.658 1.853 0.484 0.697 0.917 0.750 CB 1.402 13 residues pruned to eliminate duplicates Z: 11 5.201 1.755 0.124 0.436 0.800 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 10 9.959 1.952 0.572 0.548 0.778 0.778 CB 1.327 10 residues pruned to eliminate duplicates Z: 18 10.782 1.921 0.230 0.520 0.824 0.588 CB 1.317 18 residues pruned to eliminate duplicates Z: 14 12.442 1.861 0.469 0.539 1.000 0.538 CB 1.215 14 residues pruned to eliminate duplicates Z: 18 8.512 1.698 0.373 0.534 0.824 0.412 CB 1.040 18 residues pruned to eliminate duplicates Z: 12 7.752 1.989 0.196 0.552 0.727 0.545 N 1.285 12 residues pruned to eliminate duplicates Z: 17 11.407 1.749 0.625 0.588 0.812 0.438 N 1.135 17 residues pruned to eliminate duplicates Z: 11 13.497 1.881 0.772 0.613 0.900 0.300 N 1.278 11 residues pruned to eliminate duplicates Z: 14 14.265 1.884 0.774 0.708 0.846 0.308 N 1.158 14 residues pruned to eliminate duplicates Z: 20 20.634 1.866 0.630 0.698 0.895 0.474 CB 1.452 20 residues pruned to eliminate duplicates Z: 20 19.701 1.955 0.445 0.819 0.947 0.632 CB 1.280 20 residues pruned to eliminate duplicates Z: 20 21.417 1.863 0.797 0.784 0.895 0.474 CB 1.278 20 residues pruned to eliminate duplicates Z: 12 8.212 1.792 0.547 0.668 0.818 0.727 CB 0.934 12 residues pruned to eliminate duplicates Z: 19 13.448 1.891 0.452 0.607 0.778 0.556 CB 1.340 19 residues pruned to eliminate duplicates Z: 9 8.680 1.801 0.598 0.676 0.875 0.625 CB 1.036 9 residues pruned to eliminate duplicates Z: 7 10.094 2.092 0.499 0.765 0.667 0.667 CB 1.559 7 residues pruned to eliminate duplicates Z: 19 9.712 1.798 0.645 0.499 0.778 0.333 CB 0.997 19 residues pruned to eliminate duplicates Z: 15 8.509 1.853 0.480 0.294 0.714 0.286 CB 1.461 15 residues pruned to eliminate duplicates Z: 11 7.160 1.921 0.083 0.308 0.900 0.200 CB 1.496 11 residues pruned to eliminate duplicates Z: 14 8.942 1.897 0.499 0.265 0.769 0.308 CB 1.483 12 residues pruned to eliminate duplicates Z: 15 18.305 1.957 0.209 0.904 1.000 0.857 CA 1.473 15 residues pruned to eliminate duplicates Z: 12 9.187 1.892 0.507 0.280 0.909 0.364 CB 1.370 12 residues pruned to eliminate duplicates Z: 16 23.681 2.245 0.579 0.812 0.867 0.600 CB 1.517 16 residues pruned to eliminate duplicates Z: 15 8.013 1.958 0.285 0.544 0.786 0.286 CB 1.038 15 residues pruned to eliminate duplicates Z: 17 21.493 2.176 0.482 0.756 1.000 0.500 CB 1.326 17 residues pruned to eliminate duplicates Z: 16 16.788 2.091 0.491 0.825 0.867 0.600 CB 1.211 16 residues pruned to eliminate duplicates Z: 16 19.988 2.092 0.459 0.825 1.000 0.600 CB 1.277 16 residues pruned to eliminate duplicates Z: 16 19.419 2.175 0.448 0.827 0.867 0.533 CB 1.384 16 residues pruned to eliminate duplicates Z: 19 19.252 2.061 0.639 0.730 0.889 0.556 CB 1.229 19 residues pruned to eliminate duplicates Z: 18 23.546 2.158 0.538 0.800 0.941 0.824 CB 1.406 18 residues pruned to eliminate duplicates Z: 20 17.291 2.000 0.553 0.734 0.789 0.368 CB 1.311 20 residues pruned to eliminate duplicates Z: 19 20.903 2.116 0.502 0.736 0.889 0.556 CB 1.410 19 residues pruned to eliminate duplicates Z: 19 21.321 2.094 0.571 0.755 0.944 0.611 CB 1.288 19 residues pruned to eliminate duplicates Z: 21 23.579 2.032 0.692 0.755 0.950 0.650 CB 1.287 20 residues pruned to eliminate duplicates Z: 17 20.731 1.967 0.916 0.823 0.938 0.688 CB 1.109 17 residues pruned to eliminate duplicates Z: 16 22.262 2.098 0.732 0.840 0.933 0.667 CB 1.265 16 residues pruned to eliminate duplicates Z: 12 20.079 2.130 0.586 0.852 1.000 0.818 CA 1.325 12 residues pruned to eliminate duplicates Z: 9 9.173 2.105 0.333 0.475 1.000 0.125 CA 1.186 9 residues pruned to eliminate duplicates Z: 11 9.269 1.865 0.552 0.610 0.800 0.200 N 1.141 11 residues pruned to eliminate duplicates Z: 25 15.486 1.876 0.629 0.433 0.833 0.417 CB 1.330 20 residues pruned to eliminate duplicates Z: 12 21.933 2.187 0.815 0.825 1.000 0.727 CA 1.257 12 residues pruned to eliminate duplicates Z: 12 21.074 2.207 0.903 0.732 0.909 0.636 CA 1.351 12 residues pruned to eliminate duplicates Z: 13 17.629 2.112 0.813 0.724 0.917 0.417 CA 1.184 13 residues pruned to eliminate duplicates Z: 20 21.126 1.987 0.716 0.596 0.895 0.526 CA 1.450 24 residues pruned to eliminate duplicates Z: 6 5.434 1.669 1.156 0.842 1.000 0.800 CA 0.503 6 residues pruned to eliminate duplicates Z: 13 21.892 2.155 0.903 0.737 0.917 0.417 CA 1.359 13 residues pruned to eliminate duplicates Z: 13 15.580 2.105 0.746 0.701 0.833 0.333 CA 1.224 13 residues pruned to eliminate duplicates Z: 6 4.686 1.735 0.713 0.418 0.800 0.200 N 0.960 6 residues pruned to eliminate duplicates Z: 10 7.168 1.685 0.351 0.413 0.889 0.556 CB 1.293 9 residues pruned to eliminate duplicates Z: 6 2.833 1.461 0.123 0.461 0.800 0.600 CA 1.005 6 residues pruned to eliminate duplicates Z: 18 11.418 1.812 0.774 0.577 0.706 0.412 CB 1.133 18 residues pruned to eliminate duplicates Z: 10 6.839 1.713 0.191 0.463 0.889 0.667 CB 1.307 10 residues pruned to eliminate duplicates Z: 11 6.799 1.598 0.411 0.412 0.900 0.700 CB 1.162 11 residues pruned to eliminate duplicates Z: 12 6.978 1.578 0.315 0.412 1.000 0.545 CB 1.112 12 residues pruned to eliminate duplicates Z: 12 5.383 1.529 0.199 0.345 0.818 0.455 CB 1.280 12 residues pruned to eliminate duplicates Z: 12 13.821 1.854 0.338 0.742 0.909 0.636 O 1.488 12 residues pruned to eliminate duplicates Z: 13 12.881 1.763 0.627 0.662 0.750 0.250 CB 1.486 12 residues pruned to eliminate duplicates Z: 11 12.380 1.965 0.638 0.773 0.800 0.400 CB 1.194 11 residues pruned to eliminate duplicates Z: 13 7.485 1.729 0.441 0.638 0.667 0.250 CB 1.143 13 residues pruned to eliminate duplicates Z: 13 10.854 1.827 0.428 0.689 0.917 0.667 CB 1.103 13 residues pruned to eliminate duplicates Z: 11 10.467 1.927 0.653 0.687 0.700 0.600 CB 1.250 11 residues pruned to eliminate duplicates Z: 12 12.969 1.987 0.554 0.745 0.818 0.545 CB 1.244 12 residues pruned to eliminate duplicates Z: 10 12.709 1.994 0.927 0.747 0.778 0.333 CB 1.137 10 residues pruned to eliminate duplicates Z: 15 16.058 1.845 0.573 0.773 0.929 0.714 CB 1.251 16 residues pruned to eliminate duplicates Z: 18 15.753 1.691 0.471 0.790 1.000 0.765 CB 1.191 16 residues pruned to eliminate duplicates Z: 14 13.780 1.755 0.496 0.716 0.923 0.615 N 1.296 14 residues pruned to eliminate duplicates Z: 15 16.418 1.839 0.469 0.783 1.000 0.643 CB 1.266 15 residues pruned to eliminate duplicates Z: 16 14.453 1.680 0.593 0.734 0.933 0.667 CB 1.212 16 residues pruned to eliminate duplicates Z: 9 4.657 1.572 0.327 0.326 0.875 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 7 3.919 1.620 0.189 0.280 1.000 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 11 7.637 1.802 0.479 0.306 0.900 0.400 CB 1.249 11 residues pruned to eliminate duplicates Z: 9 11.941 1.957 0.392 0.488 1.000 0.500 CB 1.569 9 residues pruned to eliminate duplicates Z: 10 11.812 1.744 0.737 0.360 1.000 0.222 CB 1.511 10 residues pruned to eliminate duplicates Z: 8 7.217 2.026 0.421 0.459 0.857 0.429 CB 1.152 8 residues pruned to eliminate duplicates Z: 16 11.417 1.711 0.462 0.518 0.933 0.533 CB 1.240 16 residues pruned to eliminate duplicates Z: 15 10.896 1.747 0.371 0.519 0.929 0.643 CB 1.285 15 residues pruned to eliminate duplicates Z: 16 12.162 1.788 0.416 0.546 1.000 0.533 CB 1.186 16 residues pruned to eliminate duplicates 266 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 18 D: 6 E: 13 F: 13 G: 18 H: 11 I: 8 J: 11 K: 11 L: 9 M: 27 N: 30 O: 21 P: 23 Q: 17 R: 10 CC for partial structure against native data = 22.20 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.445, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3271 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 608 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.886 2.071 0.337 0.867 1.000 0.800 CB 1.411 B: 9 12.872 1.846 0.649 0.808 0.875 0.750 N 1.307 C: 11 14.802 2.023 0.294 0.830 0.900 0.800 CB 1.494 11 residues pruned to eliminate duplicates D: 10 17.460 1.991 0.617 0.844 1.000 0.667 N 1.345 E: 12 14.471 1.901 0.248 0.846 1.000 0.818 CB 1.366 12 residues pruned to eliminate duplicates F: 18 24.092 1.976 0.443 0.920 1.000 0.882 CB 1.443 G: 15 27.900 2.154 0.830 0.916 0.929 0.786 CB 1.438 H: 11 12.270 1.927 0.118 0.790 0.900 0.600 CB 1.551 9 residues pruned to eliminate duplicates I: 7 8.858 2.097 0.286 0.743 0.833 0.833 CB 1.295 J: 18 22.729 1.900 0.597 0.885 0.941 0.647 CB 1.394 18 residues pruned to eliminate duplicates K: 9 7.244 2.003 0.337 0.439 0.750 0.500 CB 1.357 L: 16 20.232 2.072 0.264 0.881 1.000 0.733 CB 1.445 16 residues pruned to eliminate duplicates M: 11 11.669 1.759 0.318 0.805 1.000 0.500 CB 1.220 11 residues pruned to eliminate duplicates N: 11 17.173 2.059 0.380 0.849 0.900 0.800 CB 1.574 11 residues pruned to eliminate duplicates O: 9 14.676 2.032 0.751 0.660 0.875 0.625 CB 1.436 7 residues pruned to eliminate duplicates P: 12 14.620 1.927 0.402 0.804 0.818 0.636 CB 1.529 Q: 10 7.459 1.863 0.398 0.327 0.889 0.556 CB 1.298 R: 9 14.990 1.997 0.773 0.833 1.000 0.875 CB 1.124 7 residues pruned to eliminate duplicates S: 12 17.588 2.056 0.538 0.895 1.000 0.818 CA 1.202 9 residues pruned to eliminate duplicates T: 13 18.426 2.013 0.291 0.916 1.000 0.833 CB 1.446 13 residues pruned to eliminate duplicates U: 11 19.121 1.938 0.598 0.839 1.000 0.700 CB 1.458 12 residues pruned to eliminate duplicates V: 14 17.997 2.219 0.190 0.843 0.923 0.923 CB 1.524 14 residues pruned to eliminate duplicates W: 9 6.930 1.690 0.625 0.208 0.875 0.500 CA 1.439 X: 19 18.937 1.970 0.085 0.896 1.000 0.667 CB 1.495 11 residues pruned to eliminate duplicates Y: 10 7.591 1.703 0.590 0.456 0.778 0.667 CB 1.257 Z: 11 15.288 2.009 0.300 0.910 1.000 0.900 CB 1.313 11 residues pruned to eliminate duplicates Z: 8 3.693 1.824 0.141 0.348 0.571 0.429 CB 1.383 Z: 19 10.015 1.890 0.562 0.415 0.667 0.333 CB 1.311 26 residues pruned to eliminate duplicates Z: 18 23.505 2.102 0.328 0.897 1.000 0.882 CA 1.462 16 residues pruned to eliminate duplicates Z: 9 10.676 2.023 0.052 0.794 0.875 0.750 N 1.566 9 residues pruned to eliminate duplicates Z: 15 30.156 2.181 0.881 0.930 0.929 0.786 CB 1.479 15 residues pruned to eliminate duplicates Z: 20 17.736 1.955 0.060 0.877 1.000 0.789 CB 1.425 18 residues pruned to eliminate duplicates Z: 15 14.355 2.125 0.003 0.919 1.000 1.000 CB 1.268 15 residues pruned to eliminate duplicates Z: 18 7.592 1.613 0.418 0.251 0.824 0.294 CB 1.302 9 residues pruned to eliminate duplicates Z: 6 3.608 1.397 0.806 0.365 0.800 0.400 CB 0.924 Z: 11 14.027 1.882 0.370 0.820 0.900 0.500 N 1.448 Z: 10 19.181 1.935 0.953 0.848 1.000 0.667 CB 1.255 Z: 7 8.001 1.651 0.746 0.543 1.000 0.667 CB 1.087 Z: 13 21.092 1.922 0.570 0.874 1.000 0.833 CB 1.468 11 residues pruned to eliminate duplicates Z: 8 10.090 1.759 0.317 0.830 1.000 0.857 CA 1.238 3 residues pruned to eliminate duplicates Z: 11 20.059 2.031 0.763 0.922 1.000 0.900 CA 1.246 15 residues pruned to eliminate duplicates Z: 11 15.381 1.937 0.545 0.845 0.900 0.900 CB 1.342 11 residues pruned to eliminate duplicates Z: 12 19.026 2.094 0.564 0.845 1.000 0.818 CA 1.302 12 residues pruned to eliminate duplicates Z: 7 2.803 1.579 0.521 0.490 0.500 0.333 CB 0.962 7 residues pruned to eliminate duplicates Z: 17 23.932 2.021 0.496 0.892 1.000 0.812 CB 1.421 17 residues pruned to eliminate duplicates Z: 13 20.222 2.087 0.317 0.903 1.000 0.917 CB 1.515 13 residues pruned to eliminate duplicates Z: 19 21.288 1.976 0.343 0.915 0.944 0.778 CB 1.414 21 residues pruned to eliminate duplicates Z: 6 3.429 1.457 0.867 0.550 0.600 0.600 CB 0.895 Z: 17 21.875 2.053 0.585 0.897 0.938 0.875 CB 1.283 18 residues pruned to eliminate duplicates Z: 13 20.671 1.982 0.462 0.882 1.000 0.917 CB 1.490 14 residues pruned to eliminate duplicates Z: 13 12.973 1.782 0.255 0.829 1.000 0.667 N 1.260 11 residues pruned to eliminate duplicates Z: 7 12.069 1.799 0.832 0.779 0.833 0.667 N 1.402 7 residues pruned to eliminate duplicates Z: 8 9.200 1.931 0.155 0.793 0.857 0.571 CA 1.407 Z: 19 18.419 1.930 0.070 0.906 1.000 0.778 CB 1.494 18 residues pruned to eliminate duplicates Z: 15 25.990 2.132 0.892 0.894 0.929 0.643 CB 1.331 15 residues pruned to eliminate duplicates Z: 21 17.438 1.701 0.779 0.768 0.800 0.250 CA 1.270 16 residues pruned to eliminate duplicates Z: 10 18.179 2.026 0.358 0.885 1.000 1.000 CA 1.590 12 residues pruned to eliminate duplicates Z: 19 28.601 1.987 1.032 0.858 0.944 0.444 CB 1.302 17 residues pruned to eliminate duplicates Z: 7 3.063 1.627 0.502 0.698 0.833 0.333 CB 0.512 7 residues pruned to eliminate duplicates Z: 9 10.117 1.892 0.445 0.839 0.875 0.500 CA 1.117 9 residues pruned to eliminate duplicates Z: 14 7.376 1.730 0.223 0.457 1.000 0.385 CB 1.010 11 residues pruned to eliminate duplicates Z: 10 6.870 1.647 0.525 0.385 0.889 0.444 CA 1.158 Z: 17 23.315 2.032 0.592 0.888 1.000 0.625 CB 1.298 17 residues pruned to eliminate duplicates Z: 11 12.372 2.165 0.197 0.820 0.900 0.900 CB 1.271 11 residues pruned to eliminate duplicates Z: 7 9.316 1.748 0.499 0.778 1.000 0.500 CB 1.135 Z: 10 16.142 1.782 0.627 0.846 1.000 0.667 N 1.379 10 residues pruned to eliminate duplicates Z: 22 23.231 1.867 0.590 0.851 0.952 0.619 CB 1.328 20 residues pruned to eliminate duplicates Z: 10 14.824 1.786 0.558 0.775 1.000 0.667 CA 1.394 Z: 9 15.787 1.867 0.504 0.833 1.000 0.750 CB 1.491 9 residues pruned to eliminate duplicates Z: 12 5.672 1.768 0.094 0.559 0.818 0.455 N 1.020 Z: 6 5.946 1.985 0.282 0.590 0.800 0.800 CB 1.199 Z: 11 16.369 1.972 0.248 0.878 1.000 0.700 CB 1.526 11 residues pruned to eliminate duplicates Z: 10 9.974 1.905 0.454 0.784 0.778 0.778 CB 1.202 10 residues pruned to eliminate duplicates Z: 16 34.448 2.072 0.977 0.895 1.000 0.600 CB 1.556 17 residues pruned to eliminate duplicates Z: 8 12.398 1.987 0.304 0.616 1.000 0.714 CA 1.621 15 residues pruned to eliminate duplicates Z: 14 15.888 1.723 0.520 0.892 1.000 0.846 CB 1.208 9 residues pruned to eliminate duplicates Z: 12 13.154 1.893 0.016 0.831 1.000 0.909 CB 1.549 12 residues pruned to eliminate duplicates Z: 18 18.050 2.047 0.234 0.844 0.882 0.588 CB 1.462 18 residues pruned to eliminate duplicates Z: 11 13.769 1.842 0.685 0.745 0.900 0.600 N 1.252 11 residues pruned to eliminate duplicates Z: 8 2.507 1.588 0.567 0.248 0.714 0.286 CB 0.713 8 residues pruned to eliminate duplicates Z: 14 19.839 2.070 0.442 0.865 0.923 0.769 CB 1.463 14 residues pruned to eliminate duplicates Z: 13 13.155 1.780 0.463 0.749 0.917 0.667 CB 1.274 13 residues pruned to eliminate duplicates Z: 11 15.799 1.978 0.292 0.881 1.000 0.900 CB 1.416 11 residues pruned to eliminate duplicates Z: 7 4.774 1.775 0.468 0.702 0.667 0.500 CB 0.934 7 residues pruned to eliminate duplicates Z: 6 6.330 1.725 0.254 0.721 0.800 0.800 CA 1.340 Z: 17 23.265 2.098 0.414 0.882 0.938 0.625 CA 1.513 17 residues pruned to eliminate duplicates Z: 7 9.081 1.858 0.600 0.801 0.833 0.833 CB 1.150 7 residues pruned to eliminate duplicates Z: 11 6.478 1.769 0.553 0.481 0.800 0.500 CB 0.951 Z: 13 17.543 1.885 0.567 0.756 0.917 0.667 CB 1.489 14 residues pruned to eliminate duplicates Z: 17 13.529 1.685 0.568 0.751 0.938 0.625 CB 1.091 17 residues pruned to eliminate duplicates Z: 12 17.658 1.914 0.545 0.879 0.909 0.727 CB 1.437 13 residues pruned to eliminate duplicates Z: 10 16.962 2.134 0.288 0.866 0.889 0.778 CB 1.695 10 residues pruned to eliminate duplicates Z: 16 17.714 2.056 0.158 0.892 0.933 0.733 CB 1.480 16 residues pruned to eliminate duplicates Z: 12 4.619 1.488 0.442 0.424 0.727 0.455 CB 0.965 Z: 22 19.269 1.833 0.298 0.839 0.952 0.714 CB 1.386 22 residues pruned to eliminate duplicates Z: 12 11.689 1.905 0.186 0.799 0.909 0.545 CB 1.320 12 residues pruned to eliminate duplicates Z: 8 4.718 1.976 -0.242 0.840 1.000 0.571 CB 0.888 8 residues pruned to eliminate duplicates Z: 10 8.095 1.677 0.442 0.714 1.000 0.778 CB 0.919 Z: 14 17.855 2.238 0.160 0.919 1.000 0.769 CB 1.345 14 residues pruned to eliminate duplicates Z: 7 3.762 1.526 0.512 0.341 0.833 0.500 CB 0.949 Z: 7 2.615 1.249 0.539 0.524 0.833 0.333 O 0.651 Z: 7 4.308 1.626 0.197 0.460 0.667 0.667 N 1.411 Z: 7 4.966 1.648 0.155 0.434 1.000 0.500 CB 1.140 Z: 18 26.214 1.981 1.032 0.861 0.824 0.294 CB 1.410 18 residues pruned to eliminate duplicates 6 1.583 1.419 0.311 0.520 0.600 0.400 N 0.622 ? Z: 12 15.090 1.840 0.365 0.865 0.909 0.818 CA 1.461 12 residues pruned to eliminate duplicates Z: 11 12.481 2.092 0.082 0.835 0.900 0.700 CB 1.451 11 residues pruned to eliminate duplicates Z: 20 20.411 1.872 0.525 0.872 0.947 0.421 CB 1.262 20 residues pruned to eliminate duplicates Z: 6 5.851 1.472 0.440 0.709 1.000 0.600 CB 1.021 Z: 14 13.866 1.691 0.477 0.863 0.923 0.769 CA 1.224 14 residues pruned to eliminate duplicates Z: 17 7.684 1.731 0.720 0.347 0.812 0.375 CB 0.937 Z: 11 2.360 1.379 0.187 0.150 0.900 0.700 CB 0.780 Z: 7 3.564 1.571 0.593 0.293 0.667 0.667 CA 1.100 Z: 11 6.851 1.860 0.254 0.346 0.900 0.600 CB 1.220 Z: 6 4.683 1.629 0.834 0.704 0.600 0.600 N 0.970 Z: 6 2.003 1.523 0.651 0.450 0.600 0.600 CB 0.625 Z: 7 2.862 1.458 0.203 0.279 0.833 0.500 CB 1.026 Z: 10 8.868 1.725 0.427 0.580 0.778 0.778 CB 1.430 Z: 8 9.219 1.812 0.228 0.834 0.857 0.714 CA 1.369 8 residues pruned to eliminate duplicates Z: 11 12.343 1.911 0.547 0.827 0.800 0.800 N 1.244 11 residues pruned to eliminate duplicates Z: 10 8.610 1.585 0.689 0.624 0.889 0.556 CB 1.073 6 residues pruned to eliminate duplicates Z: 7 2.128 1.580 0.351 0.268 0.667 0.667 CB 0.795 5 residues pruned to eliminate duplicates Z: 9 5.754 1.803 0.106 0.485 0.750 0.500 CA 1.381 8 residues pruned to eliminate duplicates Z: 6 10.351 1.699 0.704 0.854 1.000 1.000 CA 1.180 6 residues pruned to eliminate duplicates Z: 18 22.893 1.876 0.953 0.850 0.824 0.235 CB 1.363 18 residues pruned to eliminate duplicates Z: 13 4.089 1.689 0.084 0.389 0.750 0.417 CB 0.967 13 residues pruned to eliminate duplicates Z: 18 23.157 1.981 0.593 0.902 0.882 0.529 CB 1.438 18 residues pruned to eliminate duplicates Z: 15 15.704 2.126 0.201 0.840 0.929 0.714 CB 1.321 15 residues pruned to eliminate duplicates Z: 9 8.056 1.684 0.644 0.537 0.875 0.625 CB 1.134 11 residues pruned to eliminate duplicates Z: 8 13.030 2.054 0.376 0.793 0.857 0.714 CA 1.572 8 residues pruned to eliminate duplicates Z: 6 8.472 1.848 1.456 0.586 0.600 0.600 N 1.281 Z: 15 14.529 2.020 0.121 0.878 0.929 0.786 CB 1.340 15 residues pruned to eliminate duplicates Z: 20 21.521 1.897 0.783 0.857 0.895 0.316 CB 1.203 20 residues pruned to eliminate duplicates Z: 13 16.695 1.779 0.542 0.853 0.917 0.583 N 1.417 11 residues pruned to eliminate duplicates Z: 12 6.953 1.740 0.594 0.460 0.818 0.455 CB 0.963 10 residues pruned to eliminate duplicates Z: 8 4.107 1.779 0.613 0.884 0.857 0.857 CB 0.456 Z: 16 13.554 1.719 0.222 0.787 0.933 0.800 CB 1.387 16 residues pruned to eliminate duplicates 6 1.938 1.228 0.211 0.170 0.800 0.400 CA 1.086 ? Z: 11 4.753 1.676 0.179 0.453 1.000 0.500 CB 0.798 11 residues pruned to eliminate duplicates Z: 8 4.395 1.640 0.051 0.356 0.857 0.286 CB 1.314 8 residues pruned to eliminate duplicates Z: 13 11.686 1.884 0.567 0.647 0.833 0.667 N 1.196 13 residues pruned to eliminate duplicates Z: 22 9.071 1.611 0.566 0.374 0.714 0.381 CB 1.257 22 residues pruned to eliminate duplicates Z: 21 17.555 1.808 0.772 0.706 0.850 0.500 CB 1.195 21 residues pruned to eliminate duplicates Z: 10 2.485 1.535 1.032 0.219 0.444 0.333 CB 0.831 Z: 6 3.919 1.648 0.239 0.355 0.800 0.600 N 1.255 6 residues pruned to eliminate duplicates Z: 6 3.976 1.574 0.516 0.294 1.000 0.400 CB 0.939 Z: 8 4.811 1.802 0.552 0.423 0.857 0.429 CB 0.823 Z: 12 7.795 1.582 0.165 0.446 1.000 0.545 CB 1.348 5 residues pruned to eliminate duplicates Z: 8 3.627 1.243 1.018 0.496 0.571 0.429 N 0.960 Z: 9 14.372 1.949 0.467 0.826 1.000 0.250 CA 1.340 9 residues pruned to eliminate duplicates Z: 14 6.506 1.779 0.168 0.485 0.692 0.615 CB 1.274 25 residues pruned to eliminate duplicates Z: 7 6.330 1.685 0.200 0.677 0.833 0.667 N 1.304 7 residues pruned to eliminate duplicates Z: 7 13.170 1.989 0.610 0.698 0.833 0.667 CB 1.682 7 residues pruned to eliminate duplicates Z: 9 6.143 1.763 0.203 0.613 0.750 0.500 CB 1.227 9 residues pruned to eliminate duplicates Z: 6 2.201 1.512 1.018 0.519 0.800 0.600 CB 0.396 Z: 8 4.340 1.745 0.238 0.369 0.857 0.714 CB 1.019 Z: 8 10.072 1.577 0.783 0.749 1.000 0.571 CB 1.084 8 residues pruned to eliminate duplicates Z: 6 2.393 1.453 0.119 0.350 1.000 0.400 CB 0.774 Z: 6 4.822 1.391 0.723 0.848 1.000 1.000 N 0.668 Z: 7 8.559 1.681 0.924 0.655 0.667 0.500 CA 1.403 7 residues pruned to eliminate duplicates Z: 8 2.212 1.151 0.608 0.347 0.714 0.429 N 0.746 Z: 15 11.899 1.910 0.608 0.447 0.857 0.500 CB 1.275 20 residues pruned to eliminate duplicates Z: 7 4.053 1.081 0.540 0.816 1.000 0.833 O 0.755 Z: 8 7.983 1.713 0.278 0.697 1.000 0.714 N 1.152 7 residues pruned to eliminate duplicates Z: 8 2.361 1.364 0.172 0.249 0.857 0.429 CB 0.869 Z: 6 6.812 1.387 0.673 0.865 1.000 0.400 CB 0.962 6 residues pruned to eliminate duplicates Z: 13 4.725 1.718 0.753 0.225 0.583 0.333 CB 1.071 13 residues pruned to eliminate duplicates Z: 6 2.276 1.572 0.425 0.541 0.800 0.600 CB 0.545 Z: 13 3.603 1.371 0.653 0.191 0.667 0.333 CB 0.997 Z: 6 2.864 1.346 0.509 0.358 0.800 0.600 CB 0.919 Z: 11 16.507 2.038 0.175 0.819 1.000 0.900 CA 1.652 11 residues pruned to eliminate duplicates Z: 11 10.712 1.839 0.487 0.615 0.800 0.600 CA 1.389 10 residues pruned to eliminate duplicates Z: 10 6.621 1.669 0.674 0.378 0.889 0.667 CB 1.012 10 residues pruned to eliminate duplicates Z: 6 4.685 1.298 0.378 0.655 1.000 0.600 N 1.015 Z: 13 6.399 1.515 0.253 0.572 0.833 0.500 CB 1.089 8 residues pruned to eliminate duplicates Z: 14 17.545 1.797 0.820 0.864 0.923 0.769 CB 1.182 14 residues pruned to eliminate duplicates Z: 6 2.829 1.350 0.540 0.427 0.600 0.600 N 1.093 Z: 6 5.380 1.565 0.414 0.490 1.000 0.400 CB 1.099 Z: 12 4.629 1.416 0.328 0.321 0.818 0.455 CB 1.105 Z: 18 25.663 1.932 1.010 0.859 0.882 0.294 CB 1.336 19 residues pruned to eliminate duplicates 6 1.970 1.491 -0.071 0.547 0.800 0.600 CB 0.759 ? Z: 7 7.806 1.670 0.802 0.673 1.000 0.833 C 0.904 Z: 13 15.092 1.686 0.738 0.840 0.833 0.583 N 1.332 13 residues pruned to eliminate duplicates Z: 8 7.108 1.594 0.175 0.711 1.000 0.714 CB 1.185 Z: 7 3.566 1.527 0.603 0.249 1.000 0.667 CB 0.794 6 residues pruned to eliminate duplicates 6 1.424 1.552 -0.146 0.422 0.800 0.600 CB 0.652 ? Z: 7 3.595 1.479 0.716 0.249 0.667 0.333 N 1.158 Z: 6 2.790 1.314 0.476 0.316 1.000 0.800 N 0.788 Z: 8 2.054 1.395 0.298 0.245 0.714 0.286 CB 0.806 7 1.660 1.327 0.068 0.308 1.000 0.500 CB 0.592 ? Z: 6 3.234 1.436 -0.212 0.693 1.000 0.600 O 1.072 Z: 8 4.905 1.714 0.716 0.795 0.571 0.429 CB 0.851 8 residues pruned to eliminate duplicates Z: 8 3.380 1.306 0.471 0.419 0.714 0.429 CB 1.014 Z: 8 4.810 1.760 0.253 0.334 1.000 0.714 CB 0.988 6 residues pruned to eliminate duplicates Z: 11 11.900 1.930 0.506 0.684 0.800 0.300 CA 1.367 11 residues pruned to eliminate duplicates Z: 8 2.287 1.545 0.779 0.210 0.571 0.429 CB 0.775 Z: 9 9.372 1.702 0.646 0.703 0.875 0.500 CA 1.124 7 residues pruned to eliminate duplicates Z: 7 5.584 1.584 0.076 0.726 0.833 0.667 O 1.308 7 residues pruned to eliminate duplicates Z: 8 2.459 1.635 0.645 0.258 0.857 0.571 CB 0.532 8 residues pruned to eliminate duplicates Z: 17 9.279 1.716 0.443 0.554 0.812 0.625 CB 1.094 15 residues pruned to eliminate duplicates Z: 8 3.416 1.562 0.145 0.214 0.857 0.286 CB 1.179 Z: 8 6.457 1.625 0.261 0.476 1.000 0.714 CB 1.220 8 residues pruned to eliminate duplicates Z: 9 4.391 1.539 0.681 0.229 0.625 0.250 CB 1.318 8 residues pruned to eliminate duplicates 6 1.198 1.066 0.518 0.300 0.600 0.400 CB 0.690 ? Z: 7 7.504 1.788 0.626 0.418 0.833 0.333 CA 1.377 7 residues pruned to eliminate duplicates Z: 7 2.850 1.576 0.051 0.580 0.833 0.500 CB 0.781 Z: 12 15.472 2.025 0.152 0.936 1.000 1.000 CB 1.393 12 residues pruned to eliminate duplicates Z: 14 6.150 1.707 0.392 0.286 0.692 0.308 CB 1.318 7 1.957 1.083 0.261 0.348 0.833 0.333 O 0.828 ? Z: 18 22.928 2.086 0.566 0.787 0.882 0.588 CB 1.499 18 residues pruned to eliminate duplicates Z: 11 3.167 1.367 0.378 0.210 0.900 0.400 CB 0.833 Z: 6 4.748 1.577 0.207 0.752 1.000 0.600 CB 0.891 6 residues pruned to eliminate duplicates Z: 12 7.203 1.714 0.436 0.433 0.818 0.727 CA 1.156 11 residues pruned to eliminate duplicates Z: 6 2.436 1.621 0.483 0.469 0.800 0.400 CB 0.585 Z: 10 3.573 1.524 0.677 0.294 0.667 0.444 CB 0.880 5 residues pruned to eliminate duplicates 6 0.623 1.379 -0.272 0.355 0.600 0.400 N 0.540 ? Z: 7 2.141 1.336 0.064 0.250 0.833 0.333 CB 0.984 Z: 12 9.876 1.789 0.755 0.684 0.727 0.545 N 1.102 Z: 6 5.498 1.334 0.776 0.607 1.000 0.800 CA 0.937 Z: 6 2.782 1.384 0.110 0.399 0.800 0.800 CB 1.126 Using tripeptides from previous cycle as seeds Z: 8 4.957 1.669 0.207 0.353 0.857 0.429 CB 1.272 8 residues pruned to eliminate duplicates Z: 10 6.653 1.971 0.372 0.296 0.778 0.333 CB 1.325 10 residues pruned to eliminate duplicates Z: 15 11.671 1.777 0.641 0.466 0.857 0.500 CB 1.291 15 residues pruned to eliminate duplicates Z: 10 5.616 1.929 0.418 0.278 0.778 0.444 CB 1.131 10 residues pruned to eliminate duplicates Z: 10 8.712 1.864 0.577 0.386 0.889 0.333 CB 1.254 10 residues pruned to eliminate duplicates Z: 14 16.365 1.871 0.586 0.478 1.000 0.615 CB 1.565 14 residues pruned to eliminate duplicates Z: 6 2.542 1.705 -0.172 0.305 1.000 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 11 6.876 1.760 0.117 0.316 1.000 0.400 CB 1.356 11 residues pruned to eliminate duplicates Z: 20 19.968 1.867 0.458 0.856 0.947 0.895 CB 1.310 20 residues pruned to eliminate duplicates Z: 8 7.828 1.959 0.064 0.744 0.857 0.857 N 1.330 8 residues pruned to eliminate duplicates Z: 10 7.827 1.949 0.318 0.565 0.778 0.667 N 1.225 10 residues pruned to eliminate duplicates Z: 16 10.814 1.832 0.441 0.535 0.867 0.533 CB 1.179 16 residues pruned to eliminate duplicates Z: 19 24.863 1.951 0.658 0.875 0.944 0.556 CB 1.396 19 residues pruned to eliminate duplicates Z: 15 18.601 1.862 0.842 0.659 0.929 0.429 CB 1.348 15 residues pruned to eliminate duplicates Z: 17 25.921 2.085 0.614 0.886 0.938 0.625 CB 1.482 17 residues pruned to eliminate duplicates Z: 10 17.872 1.984 0.879 0.781 1.000 0.333 CB 1.247 10 residues pruned to eliminate duplicates Z: 18 28.997 2.037 0.734 0.871 1.000 0.412 CB 1.452 18 residues pruned to eliminate duplicates Z: 19 29.543 1.974 0.917 0.900 1.000 0.333 CB 1.314 19 residues pruned to eliminate duplicates Z: 17 27.990 2.060 0.918 0.794 0.938 0.375 CB 1.460 18 residues pruned to eliminate duplicates Z: 19 26.247 1.986 0.949 0.870 0.833 0.278 CB 1.400 17 residues pruned to eliminate duplicates Z: 9 16.796 2.020 0.992 0.787 0.875 0.500 CB 1.311 11 residues pruned to eliminate duplicates Z: 19 29.517 1.876 1.034 0.876 1.000 0.389 CB 1.325 18 residues pruned to eliminate duplicates Z: 19 27.692 1.971 1.077 0.868 0.889 0.389 CB 1.312 17 residues pruned to eliminate duplicates Z: 6 3.510 1.375 0.472 0.666 0.600 0.600 O 1.108 6 residues pruned to eliminate duplicates Z: 6 4.335 1.489 0.934 0.449 0.800 0.400 CA 0.887 Z: 6 6.266 1.584 1.071 0.610 0.600 0.200 C 1.282 Z: 13 15.412 1.824 0.274 0.907 1.000 0.750 CA 1.360 19 residues pruned to eliminate duplicates Z: 16 10.934 1.649 0.492 0.574 0.867 0.533 CB 1.232 16 residues pruned to eliminate duplicates Z: 11 10.557 1.779 0.493 0.636 0.900 0.700 CA 1.229 11 residues pruned to eliminate duplicates Z: 15 12.997 1.712 0.522 0.728 0.929 0.500 CB 1.169 12 residues pruned to eliminate duplicates Z: 10 12.464 1.623 0.619 0.834 1.000 0.778 CA 1.185 10 residues pruned to eliminate duplicates Z: 14 12.881 1.735 0.454 0.828 0.923 0.692 CB 1.155 14 residues pruned to eliminate duplicates Z: 13 15.448 1.772 0.508 0.787 0.917 0.750 CA 1.414 13 residues pruned to eliminate duplicates Z: 13 14.291 1.816 0.484 0.729 0.917 0.583 CA 1.358 13 residues pruned to eliminate duplicates Z: 13 11.801 1.796 0.309 0.797 0.833 0.667 CA 1.339 13 residues pruned to eliminate duplicates Z: 9 9.263 1.992 0.255 0.668 0.875 0.500 N 1.282 9 residues pruned to eliminate duplicates Z: 11 12.763 1.848 0.298 0.831 0.900 0.700 N 1.405 11 residues pruned to eliminate duplicates Z: 11 17.366 1.944 0.414 0.858 0.900 0.600 CA 1.635 12 residues pruned to eliminate duplicates Z: 11 13.051 1.781 0.309 0.847 0.900 0.700 N 1.460 11 residues pruned to eliminate duplicates Z: 6 7.093 2.057 0.331 0.646 0.800 0.600 N 1.263 6 residues pruned to eliminate duplicates Z: 10 20.380 2.067 0.760 0.783 0.889 0.667 CA 1.638 10 residues pruned to eliminate duplicates Z: 9 22.535 1.965 0.839 0.856 1.000 0.625 CA 1.627 9 residues pruned to eliminate duplicates Z: 14 11.825 1.713 0.625 0.640 0.769 0.538 CA 1.343 14 residues pruned to eliminate duplicates Z: 12 16.486 1.909 0.601 0.728 0.818 0.727 N 1.618 12 residues pruned to eliminate duplicates Z: 13 13.843 1.851 0.537 0.768 0.833 0.833 N 1.329 13 residues pruned to eliminate duplicates Z: 14 10.901 1.887 0.221 0.625 1.000 0.462 N 1.166 34 residues pruned to eliminate duplicates Z: 12 14.529 1.952 0.468 0.720 0.909 0.545 N 1.378 12 residues pruned to eliminate duplicates Z: 20 12.436 1.922 0.422 0.526 0.842 0.368 CB 1.209 20 residues pruned to eliminate duplicates Z: 13 15.244 1.978 0.401 0.703 0.917 0.500 N 1.439 13 residues pruned to eliminate duplicates Z: 11 14.538 1.874 0.383 0.797 1.000 0.600 CA 1.367 11 residues pruned to eliminate duplicates Z: 19 14.292 1.998 0.447 0.524 0.889 0.500 CB 1.280 19 residues pruned to eliminate duplicates Z: 11 13.755 1.906 0.608 0.774 0.800 0.600 CA 1.392 11 residues pruned to eliminate duplicates Z: 21 13.561 1.913 0.667 0.463 0.800 0.350 CB 1.235 22 residues pruned to eliminate duplicates Z: 11 15.959 1.894 0.827 0.705 0.900 0.500 CA 1.345 11 residues pruned to eliminate duplicates Z: 17 16.045 2.013 0.614 0.565 0.875 0.438 CA 1.325 17 residues pruned to eliminate duplicates Z: 24 10.892 1.779 0.683 0.376 0.826 0.348 CB 1.048 23 residues pruned to eliminate duplicates Z: 7 5.863 1.714 0.802 0.292 0.833 0.500 CA 1.175 7 residues pruned to eliminate duplicates Z: 9 10.811 1.963 0.655 0.297 0.875 0.500 O 1.687 10 residues pruned to eliminate duplicates Z: 7 11.489 2.184 0.160 0.743 1.000 0.333 CB 1.490 15 residues pruned to eliminate duplicates Z: 9 7.359 1.837 0.398 0.711 0.625 0.375 CB 1.339 9 residues pruned to eliminate duplicates Z: 8 9.155 2.044 0.341 0.600 0.857 0.571 CA 1.340 8 residues pruned to eliminate duplicates Z: 8 8.473 1.954 0.644 0.591 0.857 0.714 CB 1.067 8 residues pruned to eliminate duplicates Z: 7 12.696 2.144 0.278 0.791 1.000 0.833 CB 1.465 7 residues pruned to eliminate duplicates Z: 8 13.880 2.021 0.441 0.850 1.000 0.857 CA 1.334 8 residues pruned to eliminate duplicates Z: 11 19.279 2.059 0.692 0.843 0.900 0.700 CB 1.447 11 residues pruned to eliminate duplicates Z: 10 15.463 2.176 0.246 0.831 0.889 0.667 CB 1.607 10 residues pruned to eliminate duplicates Z: 11 17.153 2.104 0.326 0.797 1.000 0.900 CB 1.499 11 residues pruned to eliminate duplicates Z: 11 18.411 2.043 0.682 0.770 0.900 0.500 CB 1.482 11 residues pruned to eliminate duplicates Z: 10 15.903 2.001 0.604 0.785 0.778 0.667 CB 1.653 10 residues pruned to eliminate duplicates Z: 10 17.002 2.074 0.747 0.807 0.889 0.444 CB 1.346 11 residues pruned to eliminate duplicates Z: 11 17.384 2.027 0.287 0.878 1.000 0.800 CB 1.530 10 residues pruned to eliminate duplicates Z: 11 15.345 2.023 0.420 0.825 0.900 0.700 CB 1.417 11 residues pruned to eliminate duplicates Z: 10 16.470 2.116 0.532 0.819 0.889 0.778 CB 1.445 10 residues pruned to eliminate duplicates Z: 9 10.490 2.032 0.463 0.465 0.875 0.375 CB 1.477 13 residues pruned to eliminate duplicates Z: 11 7.849 1.890 0.236 0.411 0.800 0.300 CB 1.458 11 residues pruned to eliminate duplicates Z: 13 10.348 1.763 0.383 0.547 0.917 0.500 N 1.276 11 residues pruned to eliminate duplicates Z: 8 10.374 1.652 0.639 0.725 0.857 0.429 N 1.379 8 residues pruned to eliminate duplicates Z: 9 6.772 1.752 0.753 0.553 0.625 0.500 CB 1.185 8 residues pruned to eliminate duplicates Z: 10 8.861 1.643 0.606 0.750 0.889 0.333 CB 1.007 10 residues pruned to eliminate duplicates Z: 9 6.558 1.725 0.474 0.754 0.750 0.375 CB 0.970 9 residues pruned to eliminate duplicates Z: 12 6.018 1.622 0.378 0.536 0.818 0.364 CB 0.957 12 residues pruned to eliminate duplicates Z: 13 5.874 1.638 0.544 0.367 0.667 0.250 CB 1.159 13 residues pruned to eliminate duplicates Z: 11 8.173 1.712 0.759 0.419 0.800 0.200 N 1.167 11 residues pruned to eliminate duplicates Z: 6 7.682 1.995 0.181 0.643 0.800 0.800 CA 1.594 6 residues pruned to eliminate duplicates Z: 8 5.251 1.581 0.870 0.293 0.714 0.286 N 1.186 8 residues pruned to eliminate duplicates Z: 18 7.239 1.837 0.414 0.384 0.824 0.294 CB 0.928 18 residues pruned to eliminate duplicates Z: 17 6.488 1.735 0.456 0.377 0.750 0.250 CB 0.976 28 residues pruned to eliminate duplicates Z: 6 5.395 1.649 0.745 0.388 1.000 0.200 CA 0.944 4 residues pruned to eliminate duplicates Z: 6 2.834 1.596 0.793 0.203 0.800 0.200 CA 0.788 6 residues pruned to eliminate duplicates Z: 7 6.037 1.864 0.245 0.454 0.833 0.667 N 1.336 8 residues pruned to eliminate duplicates Z: 16 17.267 1.877 0.818 0.673 0.867 0.333 CB 1.284 28 residues pruned to eliminate duplicates Z: 17 15.093 1.772 0.535 0.716 0.938 0.438 N 1.216 17 residues pruned to eliminate duplicates Z: 23 15.645 1.822 0.540 0.513 0.955 0.455 CB 1.230 23 residues pruned to eliminate duplicates Z: 18 9.513 1.813 0.628 0.479 0.647 0.529 N 1.234 18 residues pruned to eliminate duplicates Z: 15 13.448 1.877 0.763 0.533 0.857 0.500 N 1.225 15 residues pruned to eliminate duplicates Z: 15 11.346 1.801 0.536 0.562 0.929 0.429 N 1.112 15 residues pruned to eliminate duplicates Z: 21 19.202 1.899 0.540 0.641 0.900 0.450 N 1.431 21 residues pruned to eliminate duplicates Z: 17 11.362 1.760 0.615 0.499 0.750 0.438 N 1.334 17 residues pruned to eliminate duplicates Z: 10 8.774 1.839 0.907 0.480 0.778 0.444 CB 1.093 10 residues pruned to eliminate duplicates Z: 25 15.023 1.909 0.647 0.506 0.833 0.458 CB 1.163 25 residues pruned to eliminate duplicates Z: 24 16.138 1.821 0.558 0.557 0.913 0.609 CA 1.229 24 residues pruned to eliminate duplicates Z: 22 20.800 1.861 0.704 0.636 0.952 0.714 CA 1.323 23 residues pruned to eliminate duplicates Z: 22 17.607 1.792 0.816 0.719 0.905 0.619 CA 1.070 28 residues pruned to eliminate duplicates Z: 22 17.375 1.841 0.574 0.649 0.952 0.619 CB 1.196 22 residues pruned to eliminate duplicates Z: 19 11.138 1.796 0.444 0.533 0.944 0.500 CB 1.037 19 residues pruned to eliminate duplicates Z: 14 13.382 1.879 0.873 0.634 0.846 0.385 CB 1.099 14 residues pruned to eliminate duplicates Z: 27 23.267 1.898 0.780 0.675 0.885 0.269 CB 1.299 27 residues pruned to eliminate duplicates Z: 15 7.385 1.621 0.320 0.429 0.857 0.571 CB 1.159 8 residues pruned to eliminate duplicates 7 1.587 1.330 0.062 0.417 1.000 0.667 CB 0.500 ? Z: 9 7.207 1.751 0.145 0.611 1.000 0.625 CB 1.144 10 residues pruned to eliminate duplicates Z: 7 8.432 1.773 0.044 0.683 1.000 0.667 CB 1.573 7 residues pruned to eliminate duplicates Z: 11 9.177 1.783 0.190 0.569 1.000 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 7 6.607 1.633 0.638 0.479 0.833 0.667 N 1.235 Z: 6 10.867 1.870 0.567 0.628 1.000 0.600 N 1.470 13 residues pruned to eliminate duplicates Z: 13 5.761 1.755 0.198 0.407 0.750 0.333 N 1.164 13 residues pruned to eliminate duplicates Z: 18 13.058 1.938 0.184 0.570 0.941 0.706 CB 1.370 24 residues pruned to eliminate duplicates Z: 7 8.807 1.758 0.697 0.530 0.833 0.500 N 1.405 7 residues pruned to eliminate duplicates Z: 24 10.939 1.852 0.368 0.426 0.739 0.478 CB 1.315 24 residues pruned to eliminate duplicates Z: 12 9.282 1.803 0.747 0.379 0.818 0.273 CB 1.236 12 residues pruned to eliminate duplicates Z: 15 9.705 1.870 0.276 0.532 0.857 0.571 CB 1.229 15 residues pruned to eliminate duplicates Z: 11 13.401 2.088 0.334 0.656 0.900 0.600 N 1.462 11 residues pruned to eliminate duplicates Z: 10 7.727 2.051 -0.002 0.555 0.778 0.333 CB 1.534 10 residues pruned to eliminate duplicates Z: 17 15.315 1.860 0.377 0.614 0.938 0.375 N 1.431 17 residues pruned to eliminate duplicates Z: 13 15.626 1.961 0.453 0.616 0.917 0.333 N 1.548 13 residues pruned to eliminate duplicates Z: 14 13.459 1.960 0.568 0.696 0.846 0.385 N 1.201 14 residues pruned to eliminate duplicates Z: 10 23.720 2.150 0.827 0.911 1.000 0.556 N 1.426 10 residues pruned to eliminate duplicates Z: 20 25.448 2.011 0.591 0.893 1.000 0.579 CB 1.310 19 residues pruned to eliminate duplicates Z: 21 23.719 1.889 0.591 0.887 0.950 0.650 CB 1.339 21 residues pruned to eliminate duplicates Z: 20 20.773 1.935 0.582 0.849 0.895 0.474 CB 1.289 20 residues pruned to eliminate duplicates Z: 19 17.125 1.859 0.661 0.846 0.778 0.500 CB 1.248 19 residues pruned to eliminate duplicates Z: 9 9.817 1.810 0.339 0.737 0.875 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 8 10.932 1.920 0.299 0.819 0.857 0.571 CB 1.466 8 residues pruned to eliminate duplicates Z: 9 7.336 1.832 0.447 0.674 0.750 0.500 CB 1.111 9 residues pruned to eliminate duplicates Z: 18 11.800 1.973 0.464 0.591 0.647 0.353 N 1.403 18 residues pruned to eliminate duplicates Z: 17 16.492 2.021 0.651 0.606 0.812 0.375 N 1.376 17 residues pruned to eliminate duplicates Z: 10 4.421 1.797 0.475 0.223 0.667 0.333 N 1.153 10 residues pruned to eliminate duplicates Z: 17 14.511 2.045 0.494 0.475 0.938 0.438 CB 1.300 17 residues pruned to eliminate duplicates Z: 21 18.084 2.057 0.323 0.751 0.850 0.600 CB 1.396 21 residues pruned to eliminate duplicates Z: 19 13.353 2.022 0.507 0.465 0.944 0.444 CB 1.133 17 residues pruned to eliminate duplicates Z: 16 18.139 2.129 0.125 0.902 1.000 0.800 CB 1.395 16 residues pruned to eliminate duplicates Z: 18 23.026 2.179 0.557 0.740 0.941 0.647 CB 1.410 20 residues pruned to eliminate duplicates Z: 18 23.369 2.085 0.572 0.901 1.000 0.588 CB 1.234 18 residues pruned to eliminate duplicates Z: 20 17.156 2.122 0.313 0.696 0.895 0.632 CB 1.320 19 residues pruned to eliminate duplicates Z: 14 22.641 2.232 0.639 0.904 0.923 0.769 CB 1.324 14 residues pruned to eliminate duplicates Z: 13 13.982 2.114 0.463 0.646 0.833 0.500 CB 1.367 13 residues pruned to eliminate duplicates Z: 13 28.642 2.320 0.744 0.829 1.000 0.667 CA 1.537 13 residues pruned to eliminate duplicates Z: 12 24.721 2.286 0.773 0.808 1.000 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 20 16.089 2.133 0.494 0.658 0.737 0.526 CB 1.357 20 residues pruned to eliminate duplicates Z: 20 21.111 2.116 0.610 0.734 0.789 0.632 CB 1.459 20 residues pruned to eliminate duplicates Z: 18 20.975 2.185 0.426 0.706 0.941 0.471 CB 1.438 18 residues pruned to eliminate duplicates Z: 19 20.400 2.206 0.536 0.729 0.778 0.722 CB 1.485 19 residues pruned to eliminate duplicates Z: 21 28.455 2.076 0.748 0.796 0.950 0.450 CA 1.423 21 residues pruned to eliminate duplicates Z: 17 27.018 2.116 0.741 0.910 0.938 0.562 CB 1.387 17 residues pruned to eliminate duplicates Z: 21 26.156 2.077 0.694 0.776 1.000 0.600 CB 1.303 21 residues pruned to eliminate duplicates Z: 8 8.769 2.201 0.650 0.492 0.714 0.429 CA 1.288 7 residues pruned to eliminate duplicates Z: 12 22.316 2.120 0.666 0.827 1.000 0.727 CA 1.436 18 residues pruned to eliminate duplicates Z: 8 10.279 2.210 0.620 0.679 0.714 0.286 CB 1.288 8 residues pruned to eliminate duplicates Z: 12 20.300 2.161 0.765 0.763 0.909 0.818 CA 1.397 12 residues pruned to eliminate duplicates Z: 12 20.293 2.242 0.631 0.720 0.909 0.545 CA 1.508 12 residues pruned to eliminate duplicates Z: 14 18.495 2.082 0.579 0.667 0.923 0.692 CA 1.448 13 residues pruned to eliminate duplicates Z: 12 26.171 2.166 0.893 0.857 1.000 0.636 CA 1.419 12 residues pruned to eliminate duplicates Z: 11 20.269 2.078 0.791 0.850 1.000 0.600 CA 1.276 11 residues pruned to eliminate duplicates Z: 24 19.302 1.890 0.602 0.545 0.913 0.522 CB 1.394 29 residues pruned to eliminate duplicates Z: 12 21.017 2.102 0.769 0.830 1.000 0.636 CA 1.282 12 residues pruned to eliminate duplicates Z: 15 10.134 1.776 0.424 0.364 0.929 0.429 CB 1.335 15 residues pruned to eliminate duplicates Z: 18 10.210 1.713 0.709 0.365 0.765 0.412 CB 1.279 18 residues pruned to eliminate duplicates Z: 16 8.989 1.724 0.418 0.356 0.867 0.333 CB 1.280 16 residues pruned to eliminate duplicates Z: 16 8.415 1.715 0.367 0.405 0.867 0.600 CB 1.182 16 residues pruned to eliminate duplicates Z: 24 15.841 1.884 0.495 0.527 0.826 0.435 CA 1.383 24 residues pruned to eliminate duplicates Z: 14 8.631 1.834 0.405 0.418 0.769 0.538 CB 1.315 14 residues pruned to eliminate duplicates Z: 11 6.845 1.692 0.088 0.412 0.900 0.400 CB 1.433 11 residues pruned to eliminate duplicates Z: 21 7.685 1.705 0.276 0.384 0.750 0.350 CB 1.191 21 residues pruned to eliminate duplicates Z: 14 7.406 1.550 0.314 0.376 0.923 0.615 N 1.247 14 residues pruned to eliminate duplicates Z: 13 6.124 1.549 0.362 0.329 0.833 0.500 N 1.213 13 residues pruned to eliminate duplicates Z: 9 16.230 1.934 0.786 0.721 0.875 0.625 CB 1.555 9 residues pruned to eliminate duplicates Z: 9 13.745 1.977 0.636 0.709 0.875 0.500 CB 1.420 9 residues pruned to eliminate duplicates Z: 8 13.825 1.947 0.651 0.707 0.857 0.571 CB 1.571 8 residues pruned to eliminate duplicates Z: 10 13.925 1.972 0.669 0.814 0.778 0.667 CB 1.380 10 residues pruned to eliminate duplicates Z: 13 16.177 1.949 0.503 0.729 0.917 0.500 CB 1.415 13 residues pruned to eliminate duplicates Z: 11 17.746 1.954 0.680 0.805 0.900 0.600 CB 1.455 11 residues pruned to eliminate duplicates Z: 11 17.639 2.015 0.788 0.811 0.800 0.700 CB 1.477 11 residues pruned to eliminate duplicates Z: 10 18.444 2.020 0.758 0.797 0.889 0.778 CB 1.501 10 residues pruned to eliminate duplicates Z: 12 16.284 1.967 0.585 0.771 0.909 0.818 CB 1.362 12 residues pruned to eliminate duplicates Z: 15 18.076 1.815 0.562 0.779 0.929 0.571 CB 1.435 13 residues pruned to eliminate duplicates Z: 13 20.483 1.929 0.619 0.854 0.917 0.750 CB 1.526 13 residues pruned to eliminate duplicates Z: 13 13.054 1.837 0.474 0.828 0.833 0.583 CB 1.258 13 residues pruned to eliminate duplicates Z: 14 15.670 1.838 0.582 0.774 0.846 0.692 CB 1.387 14 residues pruned to eliminate duplicates Z: 15 18.106 1.818 0.668 0.784 0.929 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 6 3.512 1.679 0.080 0.297 0.800 0.600 CB 1.358 6 residues pruned to eliminate duplicates Z: 7 4.197 1.900 0.024 0.350 0.667 0.500 N 1.555 7 residues pruned to eliminate duplicates Z: 8 6.193 1.757 0.516 0.348 0.857 0.429 N 1.209 9 residues pruned to eliminate duplicates 276 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 21 E: 17 F: 12 G: 21 H: 9 I: 8 J: 11 K: 9 L: 12 M: 43 N: 30 O: 20 P: 25 Q: 7 R: 10 CC for partial structure against native data = 22.61 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.453, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.520, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3263 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 625 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 3.350 1.386 -0.031 0.600 0.778 0.556 CB 0.972 B: 11 14.849 1.908 0.611 0.853 0.900 0.700 CB 1.254 C: 13 14.624 1.856 0.303 0.800 1.000 0.583 CB 1.342 12 residues pruned to eliminate duplicates D: 17 24.890 2.064 0.818 0.857 0.812 0.562 CB 1.504 E: 20 24.150 1.915 0.642 0.862 0.947 0.579 CB 1.366 F: 22 19.214 1.786 0.312 0.871 1.000 0.810 CB 1.305 21 residues pruned to eliminate duplicates G: 11 10.962 1.904 0.168 0.803 0.900 0.600 N 1.329 H: 22 21.067 1.836 0.496 0.876 1.000 0.762 CB 1.217 I: 12 11.887 1.740 0.608 0.689 0.818 0.636 CA 1.316 11 residues pruned to eliminate duplicates J: 12 11.949 1.848 0.551 0.799 0.818 0.636 CB 1.183 K: 10 10.798 2.048 0.030 0.821 0.889 0.444 CB 1.452 10 residues pruned to eliminate duplicates L: 8 9.000 1.893 0.416 0.483 0.857 0.571 CB 1.506 M: 19 18.588 2.030 0.224 0.911 0.889 0.667 CB 1.406 19 residues pruned to eliminate duplicates N: 8 13.591 1.790 0.717 0.856 1.000 0.571 CA 1.232 O: 16 16.459 1.789 0.511 0.822 1.000 0.600 CB 1.189 16 residues pruned to eliminate duplicates P: 12 6.733 1.569 0.433 0.516 0.909 0.273 CB 0.977 11 residues pruned to eliminate duplicates Q: 10 12.607 1.720 0.432 0.711 1.000 0.667 CA 1.409 R: 17 23.009 2.037 0.714 0.878 0.875 0.625 CB 1.366 15 residues pruned to eliminate duplicates S: 15 19.449 2.187 0.351 0.866 1.000 0.857 CB 1.288 15 residues pruned to eliminate duplicates T: 13 12.262 1.817 0.377 0.723 0.833 0.667 CB 1.388 13 residues pruned to eliminate duplicates U: 11 15.104 1.952 0.383 0.823 1.000 0.600 N 1.338 12 residues pruned to eliminate duplicates V: 18 25.227 1.941 0.862 0.895 0.882 0.529 CB 1.375 22 residues pruned to eliminate duplicates W: 17 30.885 2.066 0.820 0.938 1.000 0.625 CB 1.428 17 residues pruned to eliminate duplicates X: 9 14.244 1.904 0.634 0.743 0.875 0.625 N 1.488 8 residues pruned to eliminate duplicates Y: 18 23.803 2.005 0.497 0.917 0.941 0.824 CB 1.442 18 residues pruned to eliminate duplicates Z: 10 7.314 1.712 0.362 0.448 0.889 0.667 CB 1.240 8 residues pruned to eliminate duplicates Z: 20 27.794 1.915 1.087 0.918 0.947 0.526 CB 1.188 20 residues pruned to eliminate duplicates Z: 15 18.939 1.756 0.574 0.866 1.000 0.929 CB 1.340 Z: 19 24.542 1.962 0.850 0.705 0.889 0.611 CB 1.488 Z: 17 23.275 2.173 0.550 0.911 0.938 0.688 CB 1.306 18 residues pruned to eliminate duplicates Z: 17 25.743 2.125 0.604 0.909 0.938 0.562 CB 1.429 17 residues pruned to eliminate duplicates Z: 11 13.128 1.979 0.276 0.852 1.000 0.400 CB 1.216 11 residues pruned to eliminate duplicates Z: 6 5.150 1.866 0.168 0.834 1.000 0.800 CB 0.792 6 residues pruned to eliminate duplicates Z: 19 25.908 1.956 0.568 0.905 1.000 0.778 CB 1.416 18 residues pruned to eliminate duplicates Z: 12 19.821 2.033 0.548 0.846 1.000 0.909 CB 1.411 Z: 17 20.781 2.044 0.290 0.803 0.938 0.812 N 1.613 18 residues pruned to eliminate duplicates Z: 17 21.076 2.147 0.400 0.878 0.938 0.688 CB 1.357 17 residues pruned to eliminate duplicates Z: 19 23.472 1.904 0.486 0.897 1.000 0.722 CB 1.400 18 residues pruned to eliminate duplicates Z: 14 19.460 2.225 0.496 0.813 0.846 0.615 CB 1.459 14 residues pruned to eliminate duplicates Z: 9 7.141 1.748 0.333 0.376 1.000 0.625 CB 1.237 Z: 13 19.680 2.065 0.439 0.761 1.000 0.750 CA 1.517 12 residues pruned to eliminate duplicates Z: 12 17.840 1.932 0.472 0.857 1.000 0.818 CB 1.394 13 residues pruned to eliminate duplicates Z: 17 27.364 1.980 0.892 0.904 1.000 0.625 CB 1.300 15 residues pruned to eliminate duplicates Z: 7 12.022 1.842 0.395 0.773 1.000 0.500 CB 1.501 Z: 17 21.839 1.903 0.538 0.822 1.000 0.875 CB 1.412 17 residues pruned to eliminate duplicates Z: 8 10.283 1.811 0.421 0.807 0.857 0.714 CB 1.348 8 residues pruned to eliminate duplicates Z: 11 9.913 1.877 0.524 0.715 0.700 0.500 CB 1.289 11 residues pruned to eliminate duplicates Z: 9 5.301 1.669 0.449 0.455 0.750 0.250 CB 1.081 Z: 10 7.725 1.716 0.297 0.464 1.000 0.778 CB 1.200 10 residues pruned to eliminate duplicates Z: 18 6.423 1.752 0.167 0.370 0.765 0.412 CB 1.146 Z: 7 7.894 1.705 0.744 0.662 0.833 0.667 CB 1.119 7 residues pruned to eliminate duplicates Z: 12 19.793 2.077 0.470 0.827 1.000 0.727 CB 1.473 12 residues pruned to eliminate duplicates Z: 20 25.024 2.083 0.611 0.833 0.947 0.737 CB 1.354 18 residues pruned to eliminate duplicates Z: 11 20.291 2.251 0.437 0.807 1.000 0.600 CB 1.518 11 residues pruned to eliminate duplicates Z: 9 12.808 1.910 0.695 0.869 0.750 0.625 N 1.362 9 residues pruned to eliminate duplicates Z: 19 22.842 1.905 0.899 0.903 1.000 0.556 CB 1.060 19 residues pruned to eliminate duplicates Z: 17 22.425 1.974 0.424 0.845 0.938 0.500 CB 1.581 17 residues pruned to eliminate duplicates Z: 18 27.358 1.952 0.978 0.875 0.941 0.353 CB 1.328 20 residues pruned to eliminate duplicates Z: 7 2.606 1.633 0.486 0.301 0.500 0.333 CB 1.095 Z: 8 11.303 1.764 0.436 0.775 1.000 0.714 N 1.323 7 residues pruned to eliminate duplicates Z: 20 20.829 1.876 0.267 0.891 1.000 0.895 CB 1.446 20 residues pruned to eliminate duplicates Z: 10 22.490 2.177 0.652 0.874 1.000 0.778 CB 1.517 10 residues pruned to eliminate duplicates Z: 12 20.414 2.029 0.580 0.783 1.000 0.364 CB 1.497 12 residues pruned to eliminate duplicates Z: 9 15.797 1.885 0.652 0.748 0.875 0.375 O 1.643 9 residues pruned to eliminate duplicates Z: 7 3.879 1.427 0.520 0.515 0.667 0.667 C 1.079 Z: 8 10.818 1.821 0.701 0.770 0.714 0.714 N 1.455 8 residues pruned to eliminate duplicates Z: 11 9.202 1.887 0.236 0.864 0.800 0.400 CB 1.144 10 residues pruned to eliminate duplicates Z: 11 17.273 1.937 0.537 0.823 1.000 0.800 CA 1.386 11 residues pruned to eliminate duplicates Z: 22 18.203 1.730 0.503 0.872 1.000 0.667 CB 1.114 22 residues pruned to eliminate duplicates Z: 7 6.569 1.960 0.462 0.556 0.667 0.667 CA 1.329 10 residues pruned to eliminate duplicates Z: 18 23.318 2.124 0.305 0.933 1.000 0.706 CB 1.424 18 residues pruned to eliminate duplicates Z: 8 8.852 1.862 0.912 0.571 0.857 0.429 CB 1.023 8 residues pruned to eliminate duplicates Z: 12 14.438 1.805 0.477 0.890 1.000 0.818 CA 1.175 12 residues pruned to eliminate duplicates Z: 18 17.337 1.870 0.816 0.647 0.765 0.588 CA 1.412 18 residues pruned to eliminate duplicates Z: 12 13.163 1.881 0.323 0.829 0.909 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 17 21.872 1.907 0.680 0.815 0.938 0.500 CB 1.385 17 residues pruned to eliminate duplicates Z: 17 12.981 1.922 0.211 0.566 0.875 0.562 CB 1.495 17 residues pruned to eliminate duplicates Z: 12 18.433 1.708 0.885 0.821 1.000 0.636 N 1.307 11 residues pruned to eliminate duplicates Z: 17 24.884 1.991 0.648 0.829 1.000 0.562 CB 1.428 16 residues pruned to eliminate duplicates Z: 12 19.909 2.041 0.441 0.868 1.000 0.727 CA 1.493 12 residues pruned to eliminate duplicates Z: 17 17.777 1.938 0.636 0.766 0.812 0.562 CB 1.362 17 residues pruned to eliminate duplicates Z: 14 15.959 1.762 0.619 0.723 0.923 0.769 CB 1.374 14 residues pruned to eliminate duplicates Z: 16 18.277 2.133 0.237 0.918 1.000 1.000 CB 1.262 16 residues pruned to eliminate duplicates Z: 6 2.547 1.499 0.358 0.671 1.000 0.800 CB 0.478 Z: 11 16.537 1.852 0.485 0.859 1.000 0.800 N 1.399 18 residues pruned to eliminate duplicates Z: 10 10.042 1.668 0.672 0.832 1.000 0.778 CB 0.901 10 residues pruned to eliminate duplicates Z: 11 14.958 1.840 0.668 0.841 0.900 0.700 CB 1.278 11 residues pruned to eliminate duplicates Z: 7 11.068 1.742 0.990 0.785 1.000 0.667 CB 1.014 Z: 15 24.475 2.183 0.490 0.885 1.000 0.786 CB 1.451 15 residues pruned to eliminate duplicates Z: 18 18.556 1.871 0.504 0.845 0.941 0.765 CA 1.263 18 residues pruned to eliminate duplicates Z: 17 7.104 1.882 0.336 0.414 0.750 0.562 CB 1.030 14 residues pruned to eliminate duplicates Z: 12 14.989 1.839 0.870 0.796 0.818 0.636 CB 1.239 12 residues pruned to eliminate duplicates Z: 11 10.730 1.917 0.487 0.746 0.900 0.300 CB 1.062 11 residues pruned to eliminate duplicates Z: 8 8.154 1.850 0.689 0.356 0.857 0.429 CB 1.344 Z: 11 7.928 1.741 0.393 0.311 0.900 0.400 CB 1.418 9 residues pruned to eliminate duplicates Z: 8 6.408 1.681 0.253 0.545 0.857 0.714 O 1.284 8 residues pruned to eliminate duplicates Z: 8 9.728 1.827 0.674 0.795 0.857 0.714 CA 1.083 8 residues pruned to eliminate duplicates Z: 8 13.568 1.874 0.518 0.864 1.000 0.571 N 1.321 8 residues pruned to eliminate duplicates Z: 21 19.413 1.823 0.721 0.710 0.950 0.400 CA 1.203 21 residues pruned to eliminate duplicates Z: 10 3.777 1.717 0.069 0.398 0.667 0.667 CB 1.146 12 residues pruned to eliminate duplicates Z: 7 6.450 1.842 0.371 0.730 0.667 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 16 24.719 2.024 0.616 0.885 0.933 0.800 CB 1.509 16 residues pruned to eliminate duplicates Z: 9 6.495 1.714 0.677 0.521 0.750 0.250 CB 1.043 9 residues pruned to eliminate duplicates Z: 11 7.745 1.708 0.463 0.503 0.800 0.500 CB 1.222 Z: 8 7.773 1.766 0.376 0.623 0.714 0.429 O 1.508 8 residues pruned to eliminate duplicates Z: 8 10.542 1.730 0.458 0.803 0.857 0.571 CA 1.415 8 residues pruned to eliminate duplicates Z: 14 9.455 1.855 0.427 0.429 0.846 0.385 CB 1.261 9 residues pruned to eliminate duplicates Z: 10 9.991 1.681 0.285 0.641 1.000 0.556 CA 1.351 10 residues pruned to eliminate duplicates Z: 11 17.367 1.901 0.606 0.805 1.000 0.800 CA 1.378 11 residues pruned to eliminate duplicates Z: 15 7.534 1.554 0.500 0.386 0.857 0.429 CB 1.138 11 residues pruned to eliminate duplicates Z: 18 11.309 1.836 0.855 0.388 0.824 0.412 CB 1.101 18 residues pruned to eliminate duplicates Z: 8 3.517 1.546 0.553 0.217 0.857 0.286 CB 0.902 7 residues pruned to eliminate duplicates Z: 7 13.363 1.995 0.560 0.833 0.833 0.833 N 1.578 7 residues pruned to eliminate duplicates Z: 12 14.631 1.882 0.409 0.861 1.000 0.636 CB 1.223 12 residues pruned to eliminate duplicates Z: 14 13.999 1.724 0.378 0.831 1.000 0.769 CA 1.228 14 residues pruned to eliminate duplicates Z: 9 2.017 1.413 -0.021 0.403 0.875 0.375 CB 0.652 Z: 17 21.497 1.945 0.348 0.896 1.000 0.875 CB 1.468 15 residues pruned to eliminate duplicates Z: 9 8.737 1.669 0.866 0.753 1.000 0.500 CB 0.792 Z: 14 6.789 1.727 0.547 0.356 0.615 0.385 N 1.338 14 residues pruned to eliminate duplicates Z: 19 27.103 1.972 0.575 0.908 1.000 0.778 CB 1.461 19 residues pruned to eliminate duplicates Z: 14 6.543 1.792 0.558 0.434 0.692 0.154 CB 1.005 14 residues pruned to eliminate duplicates Z: 9 6.006 1.617 0.110 0.911 1.000 0.875 O 0.838 9 residues pruned to eliminate duplicates 6 1.386 1.580 -0.303 0.429 0.800 0.600 N 0.757 ? Z: 9 2.261 1.423 0.451 0.186 0.500 0.375 N 1.129 Z: 16 5.738 1.848 0.162 0.342 0.733 0.533 CB 1.117 16 residues pruned to eliminate duplicates Z: 11 14.304 1.846 0.839 0.759 0.900 0.600 CA 1.176 11 residues pruned to eliminate duplicates Z: 6 7.751 1.804 0.125 0.724 1.000 0.600 O 1.396 Z: 9 17.050 2.211 0.382 0.820 1.000 0.750 CA 1.494 9 residues pruned to eliminate duplicates Z: 6 2.912 1.482 0.205 0.436 0.800 0.400 CB 0.973 Z: 21 20.233 1.853 0.677 0.712 0.900 0.700 CA 1.335 21 residues pruned to eliminate duplicates Z: 12 6.773 1.723 0.110 0.375 1.000 0.727 CB 1.220 13 residues pruned to eliminate duplicates Z: 12 11.996 1.751 0.464 0.821 0.909 0.636 CB 1.175 12 residues pruned to eliminate duplicates Z: 10 5.486 1.648 0.297 0.427 0.778 0.333 CB 1.187 10 residues pruned to eliminate duplicates Z: 9 10.103 1.651 0.458 0.620 1.000 0.875 CB 1.325 6 residues pruned to eliminate duplicates Z: 6 3.057 1.518 0.503 0.315 0.600 0.400 CB 1.224 Z: 27 9.945 1.850 0.308 0.395 0.692 0.423 CB 1.300 28 residues pruned to eliminate duplicates Z: 6 5.474 1.786 0.939 0.858 1.000 0.800 CB 0.520 Z: 8 2.928 1.553 0.441 0.336 0.714 0.429 CB 0.828 8 residues pruned to eliminate duplicates Z: 13 9.190 1.829 0.480 0.431 0.917 0.417 CB 1.149 13 residues pruned to eliminate duplicates Z: 6 3.986 1.668 0.267 0.367 0.800 0.400 CA 1.216 Z: 11 16.598 1.856 0.877 0.761 0.900 0.800 CA 1.328 11 residues pruned to eliminate duplicates Z: 12 12.040 1.902 0.339 0.821 1.000 0.636 CB 1.079 12 residues pruned to eliminate duplicates Z: 12 6.250 1.734 0.266 0.355 0.818 0.364 CB 1.226 12 residues pruned to eliminate duplicates Z: 6 3.855 1.379 0.848 0.266 0.800 0.600 CB 1.103 7 1.983 1.311 -0.040 0.378 0.833 0.333 CB 0.880 ? Z: 7 2.630 1.527 0.303 0.496 0.667 0.667 CB 0.813 Z: 8 4.299 1.620 0.176 0.414 0.714 0.429 CB 1.306 8 residues pruned to eliminate duplicates Z: 8 2.513 1.435 0.388 0.203 0.571 0.286 N 1.188 Z: 16 25.634 2.140 0.545 0.896 1.000 0.600 CB 1.433 19 residues pruned to eliminate duplicates Z: 9 14.979 1.765 0.842 0.804 1.000 0.500 CB 1.250 9 residues pruned to eliminate duplicates Z: 6 6.900 1.477 0.928 0.827 1.000 0.600 N 0.817 Z: 7 2.670 1.220 0.583 0.309 0.833 0.667 CB 0.837 Z: 6 6.246 1.828 0.834 0.438 0.800 0.600 CB 1.111 Z: 6 2.779 1.596 0.878 0.321 0.400 0.400 N 1.263 Z: 9 2.545 1.490 0.038 0.322 0.750 0.250 N 0.944 Z: 8 5.530 1.552 0.115 0.622 0.857 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 22 6.336 1.719 0.176 0.298 0.667 0.476 CB 1.286 22 residues pruned to eliminate duplicates 6 1.319 1.263 0.267 0.296 0.600 0.400 CB 0.772 ? Z: 7 3.296 1.344 0.162 0.419 0.833 0.333 N 1.125 Z: 11 8.170 1.634 0.207 0.773 1.000 0.800 CB 1.028 10 residues pruned to eliminate duplicates Z: 6 5.107 1.600 0.385 0.477 0.800 0.800 CB 1.318 Z: 6 4.325 1.449 0.404 0.679 0.800 0.800 CA 1.008 Z: 9 3.764 1.489 0.465 0.187 0.875 0.625 CB 1.016 Z: 17 18.921 1.863 0.447 0.877 0.938 0.562 N 1.359 17 residues pruned to eliminate duplicates Z: 7 5.474 1.638 0.062 0.687 0.833 0.667 CA 1.299 7 residues pruned to eliminate duplicates Z: 15 9.720 1.766 0.432 0.447 0.857 0.643 CB 1.266 16 residues pruned to eliminate duplicates Z: 6 3.077 1.541 0.741 0.414 0.600 0.400 CA 0.936 Z: 10 18.012 2.162 0.527 0.746 0.889 0.778 CB 1.642 10 residues pruned to eliminate duplicates Z: 8 6.665 1.700 0.504 0.334 0.857 0.429 CB 1.379 Z: 6 2.096 1.550 0.690 0.435 0.800 0.400 CB 0.479 Z: 14 11.395 1.744 0.048 0.864 0.923 0.769 CA 1.374 14 residues pruned to eliminate duplicates Z: 10 11.001 1.781 0.415 0.811 0.889 0.667 CA 1.248 10 residues pruned to eliminate duplicates Z: 8 4.448 1.626 0.173 0.317 0.857 0.286 CB 1.259 8 residues pruned to eliminate duplicates Z: 16 12.336 1.759 0.462 0.639 0.867 0.467 CB 1.255 16 residues pruned to eliminate duplicates Z: 11 8.734 1.781 0.639 0.442 0.900 0.400 CB 1.116 11 residues pruned to eliminate duplicates Z: 21 8.857 1.656 0.389 0.433 0.900 0.550 CB 1.025 28 residues pruned to eliminate duplicates Z: 8 10.908 1.832 0.365 0.859 1.000 1.000 CA 1.213 8 residues pruned to eliminate duplicates Z: 8 4.671 1.441 0.914 0.292 0.714 0.286 CA 1.132 Z: 6 2.400 1.431 0.545 0.299 0.600 0.400 N 1.013 Z: 20 9.748 1.667 0.457 0.332 0.947 0.211 N 1.168 20 residues pruned to eliminate duplicates Z: 17 26.047 2.141 0.651 0.890 1.000 0.625 CB 1.325 17 residues pruned to eliminate duplicates Z: 9 8.773 1.859 0.387 0.724 0.875 0.500 CB 1.123 9 residues pruned to eliminate duplicates Z: 6 2.322 1.358 0.167 0.459 0.800 0.400 CA 0.854 Z: 9 5.756 1.829 0.417 0.527 0.875 0.625 CA 0.874 9 residues pruned to eliminate duplicates Z: 7 5.830 1.506 0.613 0.534 0.833 0.833 CA 1.137 7 residues pruned to eliminate duplicates Z: 9 7.666 1.447 0.510 0.811 0.875 0.500 CB 1.082 9 residues pruned to eliminate duplicates 6 1.654 0.992 1.064 0.387 0.600 0.400 CB 0.679 ? Z: 8 8.416 1.728 0.233 0.797 1.000 0.857 CB 1.150 Z: 13 5.820 1.596 0.435 0.360 0.750 0.333 CB 1.137 13 residues pruned to eliminate duplicates Z: 6 2.038 1.626 0.189 0.311 0.600 0.200 CB 0.969 Z: 6 2.410 1.881 0.554 0.271 0.800 0.600 CB 0.598 Z: 7 5.452 1.671 0.560 0.746 1.000 1.000 CB 0.686 Z: 13 6.447 1.893 0.293 0.554 0.583 0.417 CB 1.237 20 residues pruned to eliminate duplicates Z: 6 2.078 1.659 0.780 0.287 0.800 0.600 CB 0.500 Z: 13 12.514 1.819 0.253 0.823 1.000 0.750 CB 1.198 13 residues pruned to eliminate duplicates 6 1.921 1.512 0.193 0.364 0.600 0.400 CB 0.918 ? Z: 8 11.195 1.669 0.436 0.751 1.000 0.714 CA 1.411 10 residues pruned to eliminate duplicates Z: 7 11.040 1.846 0.647 0.872 0.833 0.500 N 1.296 7 residues pruned to eliminate duplicates Z: 6 2.660 1.163 0.345 0.536 1.000 0.600 CA 0.734 Z: 15 8.908 1.766 0.252 0.499 0.786 0.429 CA 1.371 15 residues pruned to eliminate duplicates Z: 8 9.382 1.846 0.420 0.681 0.714 0.571 CA 1.604 8 residues pruned to eliminate duplicates Z: 8 2.780 1.503 0.143 0.320 0.857 0.429 CB 0.870 6 1.462 1.165 0.368 0.300 0.600 0.400 N 0.855 ? Z: 6 4.717 1.616 0.489 0.298 1.000 0.800 CA 1.097 6 residues pruned to eliminate duplicates Z: 6 3.471 1.436 0.835 0.832 0.800 0.400 CB 0.553 Z: 6 2.419 1.145 0.185 0.635 1.000 0.600 CB 0.702 Z: 15 6.276 1.915 0.114 0.354 0.714 0.357 CB 1.289 15 residues pruned to eliminate duplicates Z: 12 16.452 1.787 0.967 0.681 1.000 0.727 CA 1.195 12 residues pruned to eliminate duplicates Z: 10 5.704 1.487 0.614 0.522 0.667 0.333 C 1.163 Z: 10 4.613 1.371 0.713 0.368 0.778 0.333 CB 0.970 Z: 6 2.789 1.439 0.379 0.525 0.800 0.600 C 0.766 Z: 22 12.661 1.811 0.424 0.500 0.810 0.476 CB 1.324 22 residues pruned to eliminate duplicates Z: 15 14.635 1.705 0.418 0.823 1.000 0.786 CA 1.223 15 residues pruned to eliminate duplicates Z: 6 4.620 1.345 0.432 0.830 1.000 0.600 CA 0.807 6 residues pruned to eliminate duplicates Z: 6 5.756 1.761 0.112 0.605 1.000 0.400 CB 1.189 5 residues pruned to eliminate duplicates Z: 17 21.892 1.967 0.681 0.810 0.875 0.562 CB 1.445 17 residues pruned to eliminate duplicates Z: 6 6.070 1.731 0.559 0.580 1.000 0.400 CB 0.932 6 1.333 1.144 0.360 0.784 1.000 0.800 CB 0.298 ? Z: 8 3.542 1.561 0.010 0.603 1.000 0.429 CB 0.770 8 residues pruned to eliminate duplicates 7 1.975 1.195 0.487 0.240 0.833 0.500 CB 0.735 ? Z: 8 2.728 1.166 0.393 0.430 0.857 0.429 CB 0.796 Z: 8 15.507 2.013 0.696 0.858 0.857 0.714 N 1.475 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.204 1.651 0.315 0.356 0.875 0.500 CB 1.349 9 residues pruned to eliminate duplicates Z: 9 8.563 1.893 0.701 0.321 0.875 0.375 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 3.303 1.766 0.354 0.329 0.833 0.333 CB 0.816 7 residues pruned to eliminate duplicates Z: 21 15.675 1.989 0.597 0.504 0.850 0.300 CB 1.293 21 residues pruned to eliminate duplicates Z: 6 7.139 2.046 0.276 0.456 0.800 0.600 CB 1.599 5 residues pruned to eliminate duplicates Z: 13 18.049 1.839 0.556 0.864 0.917 0.667 CA 1.456 12 residues pruned to eliminate duplicates Z: 18 20.870 1.927 0.414 0.848 1.000 0.765 CB 1.378 16 residues pruned to eliminate duplicates Z: 21 20.062 1.856 0.375 0.922 1.000 0.800 CB 1.236 21 residues pruned to eliminate duplicates Z: 11 15.815 2.077 0.399 0.736 1.000 0.400 CB 1.392 11 residues pruned to eliminate duplicates Z: 12 17.775 2.038 0.638 0.748 0.909 0.273 CB 1.415 12 residues pruned to eliminate duplicates Z: 11 15.726 1.994 0.919 0.755 0.900 0.200 CB 1.151 11 residues pruned to eliminate duplicates Z: 11 15.579 2.030 0.694 0.703 1.000 0.600 CB 1.191 11 residues pruned to eliminate duplicates Z: 12 13.899 1.912 0.689 0.712 0.909 0.364 CB 1.178 12 residues pruned to eliminate duplicates Z: 17 28.184 2.110 0.738 0.868 0.938 0.500 CB 1.499 17 residues pruned to eliminate duplicates Z: 18 26.520 2.023 0.897 0.774 0.882 0.235 CB 1.492 19 residues pruned to eliminate duplicates Z: 20 23.569 1.918 0.811 0.895 1.000 0.368 CB 1.116 20 residues pruned to eliminate duplicates Z: 18 24.118 1.932 1.032 0.782 0.941 0.353 CB 1.235 18 residues pruned to eliminate duplicates Z: 15 24.912 2.044 1.382 0.811 0.857 0.214 CB 1.217 15 residues pruned to eliminate duplicates Z: 18 20.773 1.986 1.111 0.775 0.824 0.353 CB 1.145 18 residues pruned to eliminate duplicates Z: 22 22.685 1.936 1.083 0.725 0.810 0.286 CB 1.238 22 residues pruned to eliminate duplicates Z: 9 8.212 1.729 0.548 0.564 0.875 0.125 CB 1.165 7 residues pruned to eliminate duplicates Z: 20 32.155 1.982 1.182 0.915 0.895 0.474 CB 1.347 21 residues pruned to eliminate duplicates Z: 10 13.631 1.904 1.404 0.795 0.778 0.333 CB 0.986 10 residues pruned to eliminate duplicates Z: 10 8.539 1.705 0.938 0.546 0.778 0.222 N 1.058 10 residues pruned to eliminate duplicates Z: 9 14.509 1.980 0.425 0.827 1.000 0.750 CA 1.369 9 residues pruned to eliminate duplicates Z: 14 17.033 1.830 0.490 0.861 0.923 0.769 CA 1.379 14 residues pruned to eliminate duplicates Z: 14 10.643 1.657 0.512 0.491 0.923 0.692 CA 1.288 14 residues pruned to eliminate duplicates Z: 13 12.831 1.838 0.315 0.541 0.917 0.750 C 1.606 13 residues pruned to eliminate duplicates Z: 12 9.139 1.648 0.283 0.541 0.909 0.727 CA 1.377 12 residues pruned to eliminate duplicates Z: 12 15.636 1.827 0.573 0.589 0.909 0.818 CA 1.658 12 residues pruned to eliminate duplicates Z: 21 12.821 1.746 0.521 0.613 0.800 0.550 CB 1.213 21 residues pruned to eliminate duplicates Z: 20 14.164 1.782 0.493 0.593 0.895 0.632 CB 1.249 20 residues pruned to eliminate duplicates Z: 18 18.297 1.831 0.650 0.677 0.882 0.529 CB 1.414 15 residues pruned to eliminate duplicates Z: 8 6.219 1.352 0.947 0.629 0.857 0.286 N 0.923 8 residues pruned to eliminate duplicates Z: 19 8.923 1.779 0.429 0.528 0.722 0.444 CB 1.115 16 residues pruned to eliminate duplicates Z: 6 5.866 1.481 0.656 0.752 1.000 0.800 CB 0.854 6 residues pruned to eliminate duplicates Z: 9 5.876 1.672 0.471 0.594 0.875 0.375 CB 0.883 11 residues pruned to eliminate duplicates Z: 6 6.122 1.774 0.312 0.543 1.000 0.400 CB 1.128 6 residues pruned to eliminate duplicates Z: 9 2.556 1.544 0.166 0.278 0.750 0.250 CB 0.861 9 residues pruned to eliminate duplicates Z: 12 9.686 1.758 0.274 0.681 0.818 0.545 N 1.349 12 residues pruned to eliminate duplicates Z: 9 9.989 1.965 0.553 0.692 0.750 0.500 N 1.294 9 residues pruned to eliminate duplicates Z: 7 8.486 1.907 0.893 0.512 0.833 0.167 CB 1.138 7 residues pruned to eliminate duplicates Z: 9 6.335 1.970 0.304 0.553 0.625 0.250 N 1.326 9 residues pruned to eliminate duplicates Z: 9 7.231 2.089 0.472 0.528 0.625 0.375 CB 1.294 9 residues pruned to eliminate duplicates Z: 11 12.492 1.783 0.576 0.602 1.000 0.700 CA 1.276 11 residues pruned to eliminate duplicates Z: 9 13.812 2.054 0.461 0.787 0.750 0.625 CA 1.685 9 residues pruned to eliminate duplicates Z: 13 17.246 1.838 0.717 0.725 0.917 0.667 N 1.405 11 residues pruned to eliminate duplicates Z: 12 20.000 1.879 0.708 0.828 0.909 0.727 N 1.556 12 residues pruned to eliminate duplicates Z: 9 19.439 2.027 0.627 0.770 1.000 0.625 N 1.641 9 residues pruned to eliminate duplicates Z: 10 3.407 1.890 0.886 0.335 0.556 0.333 CB 0.687 10 residues pruned to eliminate duplicates Z: 16 4.993 1.834 0.793 0.259 0.733 0.333 CB 0.705 16 residues pruned to eliminate duplicates Z: 13 4.797 1.811 0.649 0.209 0.667 0.250 CB 0.981 13 residues pruned to eliminate duplicates Z: 20 4.274 1.653 0.574 0.220 0.632 0.316 CB 0.829 20 residues pruned to eliminate duplicates Z: 18 13.537 1.912 0.743 0.413 0.882 0.588 CB 1.223 18 residues pruned to eliminate duplicates Z: 16 14.139 1.983 0.683 0.577 0.800 0.467 CB 1.270 16 residues pruned to eliminate duplicates Z: 17 6.166 1.840 0.409 0.428 0.688 0.438 CB 0.932 17 residues pruned to eliminate duplicates Z: 10 6.300 1.918 0.521 0.269 0.778 0.333 CB 1.204 10 residues pruned to eliminate duplicates Z: 16 14.657 1.868 0.860 0.541 0.867 0.267 CA 1.208 20 residues pruned to eliminate duplicates Z: 14 12.920 1.775 0.630 0.680 0.923 0.462 N 1.137 10 residues pruned to eliminate duplicates Z: 13 12.599 1.640 0.468 0.807 1.000 0.667 CB 1.156 13 residues pruned to eliminate duplicates Z: 18 12.162 1.793 0.692 0.463 0.824 0.294 CA 1.226 18 residues pruned to eliminate duplicates Z: 17 13.428 1.948 0.536 0.434 0.875 0.438 CB 1.373 15 residues pruned to eliminate duplicates Z: 12 14.201 1.867 0.449 0.852 0.909 0.818 CA 1.288 12 residues pruned to eliminate duplicates Z: 12 17.742 1.863 0.657 0.891 1.000 0.909 CA 1.246 12 residues pruned to eliminate duplicates Z: 17 15.325 1.968 0.425 0.584 0.875 0.562 CA 1.440 17 residues pruned to eliminate duplicates Z: 17 12.685 2.026 0.373 0.547 0.812 0.500 CA 1.341 17 residues pruned to eliminate duplicates Z: 18 14.000 1.993 0.454 0.528 0.941 0.471 CB 1.211 19 residues pruned to eliminate duplicates Z: 11 12.723 1.909 0.563 0.677 0.900 0.600 CA 1.273 11 residues pruned to eliminate duplicates Z: 9 4.427 1.689 0.254 0.165 0.875 0.250 CB 1.270 7 residues pruned to eliminate duplicates Z: 9 5.379 1.808 0.280 0.290 0.750 0.375 CB 1.387 9 residues pruned to eliminate duplicates Z: 8 6.147 1.788 0.326 0.195 1.000 0.429 CA 1.410 8 residues pruned to eliminate duplicates Z: 10 5.681 1.699 0.202 0.157 1.000 0.444 CB 1.411 11 residues pruned to eliminate duplicates Z: 9 6.064 1.849 0.303 0.185 0.875 0.375 N 1.484 9 residues pruned to eliminate duplicates Z: 8 7.144 1.913 0.422 0.362 0.857 0.429 CB 1.343 8 residues pruned to eliminate duplicates Z: 9 5.329 1.686 0.446 0.304 0.875 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 11 12.277 1.774 0.433 0.675 1.000 0.400 CB 1.300 10 residues pruned to eliminate duplicates Z: 8 12.389 1.732 0.678 0.837 1.000 0.714 CA 1.205 8 residues pruned to eliminate duplicates Z: 6 10.611 1.919 0.836 0.467 1.000 0.800 CB 1.393 6 residues pruned to eliminate duplicates Z: 6 12.134 2.082 0.807 0.693 1.000 0.800 CB 1.209 6 residues pruned to eliminate duplicates Z: 9 8.306 1.737 0.486 0.650 0.875 0.375 CB 1.129 9 residues pruned to eliminate duplicates Z: 11 8.112 1.631 0.533 0.694 0.900 0.400 CB 0.954 11 residues pruned to eliminate duplicates Z: 12 12.129 1.936 0.328 0.632 0.818 0.636 N 1.536 12 residues pruned to eliminate duplicates Z: 11 16.090 2.029 0.391 0.754 0.900 0.400 CB 1.597 11 residues pruned to eliminate duplicates Z: 13 12.722 1.807 0.277 0.717 1.000 0.583 CB 1.308 12 residues pruned to eliminate duplicates Z: 12 18.005 1.952 0.472 0.870 1.000 0.727 CB 1.380 12 residues pruned to eliminate duplicates Z: 11 16.050 2.051 0.388 0.714 0.900 0.400 CB 1.633 11 residues pruned to eliminate duplicates Z: 11 16.140 2.095 0.521 0.776 0.900 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 10 12.307 2.047 0.497 0.764 0.778 0.667 CB 1.362 10 residues pruned to eliminate duplicates Z: 12 18.551 1.993 0.429 0.776 1.000 0.545 CB 1.538 12 residues pruned to eliminate duplicates Z: 12 10.579 1.890 0.293 0.780 0.818 0.364 CB 1.246 12 residues pruned to eliminate duplicates Z: 13 6.077 1.661 0.389 0.489 0.667 0.417 N 1.153 8 residues pruned to eliminate duplicates Z: 6 2.131 1.628 -0.018 0.296 0.800 0.800 CB 0.936 6 residues pruned to eliminate duplicates Z: 8 6.477 1.952 0.036 0.491 0.857 0.571 CB 1.425 8 residues pruned to eliminate duplicates Z: 11 9.038 1.796 0.566 0.418 0.800 0.300 CB 1.384 11 residues pruned to eliminate duplicates Z: 7 9.701 2.049 0.470 0.607 0.833 0.667 CB 1.425 7 residues pruned to eliminate duplicates Z: 11 10.802 1.736 0.371 0.677 1.000 0.400 CB 1.219 7 residues pruned to eliminate duplicates Z: 7 6.880 1.810 0.066 0.788 1.000 0.500 CB 1.131 7 residues pruned to eliminate duplicates Z: 14 6.263 1.615 0.338 0.532 0.769 0.308 CB 1.012 14 residues pruned to eliminate duplicates Z: 8 5.446 1.839 0.543 0.538 0.714 0.143 CB 0.978 8 residues pruned to eliminate duplicates Z: 8 5.882 1.887 0.462 0.531 0.857 0.286 CB 0.911 8 residues pruned to eliminate duplicates Z: 11 5.523 1.651 0.466 0.479 0.900 0.400 CB 0.819 11 residues pruned to eliminate duplicates Z: 10 7.036 1.744 0.446 0.543 0.778 0.444 CB 1.147 10 residues pruned to eliminate duplicates Z: 7 5.997 1.655 0.972 0.537 0.833 0.667 CB 0.868 6 residues pruned to eliminate duplicates Z: 6 3.400 1.721 -0.096 0.306 1.000 0.600 CB 1.213 Z: 8 2.592 1.093 0.518 0.294 0.857 0.286 CB 0.867 8 residues pruned to eliminate duplicates Z: 16 6.830 1.623 0.270 0.305 0.933 0.667 CB 1.138 22 residues pruned to eliminate duplicates Z: 18 7.433 1.897 0.238 0.456 0.647 0.529 CB 1.240 18 residues pruned to eliminate duplicates Z: 17 6.217 1.879 0.241 0.408 0.750 0.500 CB 0.979 17 residues pruned to eliminate duplicates Z: 8 4.675 1.923 0.278 0.513 0.714 0.286 CB 0.993 8 residues pruned to eliminate duplicates Z: 6 4.729 2.085 0.015 0.547 0.800 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 18 5.786 1.852 0.139 0.356 0.588 0.353 CB 1.321 18 residues pruned to eliminate duplicates Z: 14 5.598 1.832 0.501 0.404 0.692 0.231 CB 0.902 14 residues pruned to eliminate duplicates Z: 10 8.545 2.008 0.586 0.418 0.778 0.222 CB 1.253 10 residues pruned to eliminate duplicates Z: 19 5.863 1.804 0.184 0.381 0.722 0.278 CB 1.018 19 residues pruned to eliminate duplicates Z: 30 7.235 1.688 0.320 0.359 0.724 0.345 CB 0.969 30 residues pruned to eliminate duplicates Z: 18 11.934 1.780 0.702 0.539 0.765 0.353 CB 1.203 18 residues pruned to eliminate duplicates Z: 10 5.640 1.745 0.485 0.486 0.778 0.333 CB 0.946 10 residues pruned to eliminate duplicates Z: 25 10.332 1.782 0.467 0.399 0.750 0.292 CB 1.195 25 residues pruned to eliminate duplicates Z: 10 6.816 1.645 1.035 0.414 0.667 0.222 N 1.114 10 residues pruned to eliminate duplicates Z: 34 15.516 1.822 0.419 0.493 0.848 0.394 CB 1.239 34 residues pruned to eliminate duplicates Z: 9 7.469 1.833 0.318 0.561 0.875 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 25 12.152 1.823 0.664 0.321 0.792 0.250 CB 1.259 25 residues pruned to eliminate duplicates Z: 13 17.143 1.899 0.811 0.698 0.917 0.500 CB 1.311 13 residues pruned to eliminate duplicates Z: 27 14.532 1.761 0.580 0.483 0.885 0.385 CB 1.177 27 residues pruned to eliminate duplicates Z: 35 16.966 1.818 0.420 0.488 0.824 0.324 CB 1.385 35 residues pruned to eliminate duplicates Z: 35 17.800 1.830 0.510 0.504 0.824 0.353 CB 1.336 35 residues pruned to eliminate duplicates Z: 15 9.330 1.890 0.349 0.554 0.786 0.500 CB 1.181 15 residues pruned to eliminate duplicates Z: 22 18.533 1.877 0.650 0.627 0.810 0.381 N 1.431 22 residues pruned to eliminate duplicates Z: 29 16.382 1.912 0.393 0.586 0.821 0.429 CB 1.303 29 residues pruned to eliminate duplicates Z: 11 15.551 1.891 0.597 0.731 1.000 0.700 CA 1.323 11 residues pruned to eliminate duplicates Z: 22 14.311 1.821 0.388 0.583 0.905 0.571 CA 1.261 22 residues pruned to eliminate duplicates Z: 18 20.671 1.957 0.700 0.743 0.882 0.471 CB 1.374 18 residues pruned to eliminate duplicates Z: 23 22.898 1.866 0.777 0.599 0.955 0.455 CB 1.404 23 residues pruned to eliminate duplicates Z: 13 13.571 1.938 0.757 0.696 0.917 0.417 CB 1.050 13 residues pruned to eliminate duplicates Z: 20 22.418 1.922 0.680 0.666 1.000 0.474 CA 1.367 20 residues pruned to eliminate duplicates Z: 12 8.248 1.656 0.523 0.436 0.818 0.636 CB 1.287 11 residues pruned to eliminate duplicates Z: 7 7.229 1.938 -0.069 0.697 1.000 0.833 N 1.366 7 residues pruned to eliminate duplicates Z: 6 11.334 2.077 0.119 0.738 1.000 0.600 N 1.763 6 residues pruned to eliminate duplicates Z: 11 6.733 1.811 0.256 0.396 0.800 0.300 CB 1.306 11 residues pruned to eliminate duplicates Z: 13 4.596 1.740 0.194 0.313 0.667 0.167 CB 1.178 13 residues pruned to eliminate duplicates Z: 14 4.243 1.728 0.127 0.371 0.692 0.462 CB 1.001 14 residues pruned to eliminate duplicates Z: 12 6.514 1.770 0.264 0.444 0.909 0.364 CB 1.023 9 residues pruned to eliminate duplicates Z: 11 11.995 1.933 0.331 0.679 0.800 0.600 CB 1.563 11 residues pruned to eliminate duplicates Z: 20 11.056 1.858 0.403 0.375 0.789 0.421 N 1.409 25 residues pruned to eliminate duplicates Z: 12 10.850 1.956 0.054 0.764 0.909 0.545 CB 1.381 12 residues pruned to eliminate duplicates Z: 13 13.664 1.992 0.025 0.840 1.000 0.667 CB 1.441 13 residues pruned to eliminate duplicates Z: 12 9.697 1.995 0.267 0.632 0.909 0.636 CB 1.125 12 residues pruned to eliminate duplicates Z: 8 3.110 2.091 -0.149 0.508 0.714 0.429 CB 0.918 8 residues pruned to eliminate duplicates Z: 10 7.589 2.000 0.342 0.733 0.667 0.444 CB 1.146 10 residues pruned to eliminate duplicates Z: 15 14.983 2.021 0.391 0.627 0.929 0.500 CB 1.361 15 residues pruned to eliminate duplicates Z: 10 13.466 2.007 0.743 0.614 0.778 0.444 N 1.481 10 residues pruned to eliminate duplicates Z: 14 12.130 1.945 0.480 0.647 0.846 0.385 N 1.204 14 residues pruned to eliminate duplicates Z: 15 20.271 2.001 0.434 0.825 1.000 0.500 CB 1.425 15 residues pruned to eliminate duplicates Z: 17 22.271 1.884 0.897 0.805 1.000 0.562 CB 1.194 17 residues pruned to eliminate duplicates Z: 19 22.175 1.877 0.668 0.876 0.889 0.556 N 1.365 19 residues pruned to eliminate duplicates Z: 18 24.093 1.965 0.616 0.920 0.941 0.529 CB 1.377 18 residues pruned to eliminate duplicates Z: 10 5.725 1.536 0.400 0.551 0.778 0.222 CB 1.085 5 residues pruned to eliminate duplicates Z: 9 12.461 1.814 0.945 0.858 0.875 0.750 N 1.051 9 residues pruned to eliminate duplicates Z: 18 14.163 1.837 0.525 0.644 0.882 0.706 CB 1.215 18 residues pruned to eliminate duplicates Z: 10 9.906 1.805 0.451 0.747 0.778 0.556 N 1.301 10 residues pruned to eliminate duplicates Z: 7 14.173 1.804 0.727 0.787 1.000 0.833 O 1.443 7 residues pruned to eliminate duplicates Z: 20 17.183 2.034 0.262 0.697 0.947 0.737 CB 1.354 20 residues pruned to eliminate duplicates Z: 9 6.403 1.923 0.564 0.322 0.750 0.625 CB 1.220 8 residues pruned to eliminate duplicates Z: 19 13.622 2.004 0.381 0.668 0.833 0.500 CB 1.192 19 residues pruned to eliminate duplicates Z: 9 8.367 2.042 0.091 0.423 0.875 0.375 CB 1.644 9 residues pruned to eliminate duplicates Z: 11 6.584 1.888 0.279 0.339 0.700 0.300 CB 1.468 11 residues pruned to eliminate duplicates Z: 17 21.305 2.156 0.454 0.829 0.938 0.562 CB 1.364 17 residues pruned to eliminate duplicates Z: 18 19.035 2.191 0.351 0.687 0.941 0.529 CB 1.397 18 residues pruned to eliminate duplicates Z: 17 15.642 2.010 0.559 0.634 0.875 0.500 CB 1.258 17 residues pruned to eliminate duplicates Z: 20 30.726 2.097 0.874 0.840 0.947 0.632 CB 1.413 22 residues pruned to eliminate duplicates Z: 17 28.478 2.162 0.709 0.888 1.000 0.500 CB 1.388 17 residues pruned to eliminate duplicates Z: 16 26.628 2.224 0.759 0.901 0.800 0.533 CB 1.567 18 residues pruned to eliminate duplicates Z: 18 25.933 2.097 0.793 0.899 0.941 0.824 CB 1.270 18 residues pruned to eliminate duplicates Z: 17 23.621 2.207 0.830 0.786 0.812 0.562 CB 1.398 17 residues pruned to eliminate duplicates Z: 20 22.155 2.103 0.622 0.690 0.789 0.474 CB 1.586 20 residues pruned to eliminate duplicates Z: 17 32.318 2.062 1.049 0.911 0.938 0.688 CB 1.445 21 residues pruned to eliminate duplicates Z: 19 29.726 2.027 0.722 0.887 1.000 0.500 CB 1.447 19 residues pruned to eliminate duplicates Z: 20 24.550 2.086 0.733 0.811 0.895 0.632 CB 1.329 20 residues pruned to eliminate duplicates Z: 19 27.461 2.144 0.621 0.831 0.944 0.500 CB 1.481 16 residues pruned to eliminate duplicates Z: 12 17.507 2.094 0.317 0.816 1.000 0.636 CA 1.454 12 residues pruned to eliminate duplicates Z: 23 14.862 1.960 0.460 0.485 0.864 0.409 CB 1.301 35 residues pruned to eliminate duplicates Z: 12 19.786 2.052 0.590 0.844 1.000 0.818 CB 1.360 13 residues pruned to eliminate duplicates Z: 10 23.508 2.221 0.864 0.846 1.000 0.444 CB 1.407 10 residues pruned to eliminate duplicates Z: 17 14.663 1.971 0.436 0.557 0.938 0.500 CB 1.308 17 residues pruned to eliminate duplicates Z: 11 19.330 2.218 0.600 0.701 0.900 0.500 CA 1.594 11 residues pruned to eliminate duplicates Z: 11 27.992 2.277 0.850 0.801 1.000 0.500 CB 1.616 11 residues pruned to eliminate duplicates Z: 12 18.609 2.131 0.841 0.728 0.818 0.455 CA 1.424 12 residues pruned to eliminate duplicates Z: 16 9.857 1.834 0.489 0.370 0.733 0.533 CB 1.461 27 residues pruned to eliminate duplicates Z: 12 20.176 2.093 0.540 0.783 1.000 0.455 CB 1.471 12 residues pruned to eliminate duplicates Z: 25 15.866 1.856 0.402 0.519 0.917 0.458 CB 1.332 25 residues pruned to eliminate duplicates Z: 13 16.329 2.069 0.449 0.674 1.000 0.583 CA 1.339 13 residues pruned to eliminate duplicates Z: 22 16.952 1.955 0.562 0.514 0.810 0.476 CB 1.476 22 residues pruned to eliminate duplicates Z: 20 18.427 2.016 0.600 0.509 0.842 0.526 CB 1.542 20 residues pruned to eliminate duplicates Z: 11 4.475 1.713 0.467 0.383 0.600 0.500 CB 1.063 11 residues pruned to eliminate duplicates Z: 9 6.460 1.801 0.494 0.492 0.625 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 12 7.198 1.669 0.361 0.444 0.909 0.545 CB 1.113 12 residues pruned to eliminate duplicates Z: 12 6.795 1.668 0.221 0.435 0.818 0.545 CB 1.315 12 residues pruned to eliminate duplicates Z: 10 8.752 1.759 0.236 0.517 0.889 0.667 CB 1.484 10 residues pruned to eliminate duplicates Z: 13 8.315 1.650 0.281 0.487 0.917 0.500 CB 1.254 13 residues pruned to eliminate duplicates Z: 13 8.479 1.654 0.293 0.506 0.917 0.583 CB 1.240 14 residues pruned to eliminate duplicates Z: 9 15.066 1.851 0.645 0.781 1.000 0.375 CA 1.366 8 residues pruned to eliminate duplicates Z: 9 12.900 1.872 0.744 0.590 0.875 0.375 CB 1.465 9 residues pruned to eliminate duplicates Z: 10 9.725 1.765 0.346 0.515 0.889 0.444 N 1.513 8 residues pruned to eliminate duplicates Z: 14 16.139 1.740 0.715 0.833 0.923 0.692 CB 1.220 15 residues pruned to eliminate duplicates Z: 12 17.663 1.819 0.825 0.806 0.909 0.636 CB 1.351 12 residues pruned to eliminate duplicates Z: 9 3.827 1.659 0.496 0.242 0.750 0.375 CB 0.980 8 residues pruned to eliminate duplicates Z: 6 5.036 1.516 0.915 0.367 0.800 0.200 N 1.118 6 residues pruned to eliminate duplicates Z: 7 4.230 1.778 0.237 0.220 1.000 0.500 N 1.090 6 residues pruned to eliminate duplicates Z: 6 4.675 1.622 0.461 0.562 0.800 0.200 N 1.038 6 residues pruned to eliminate duplicates Z: 8 5.128 1.885 0.348 0.326 0.857 0.571 N 1.078 8 residues pruned to eliminate duplicates 280 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 6 E: 6 F: 19 G: 13 H: 20 I: 9 J: 9 K: 12 L: 12 M: 33 N: 17 O: 24 P: 23 Q: 23 R: 33 CC for partial structure against native data = 22.88 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.449, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3244 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 602 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 13.644 1.925 0.456 0.853 0.900 0.800 CB 1.265 B: 10 14.976 1.983 0.416 0.834 0.889 0.667 CB 1.500 10 residues pruned to eliminate duplicates C: 11 14.866 2.041 0.403 0.808 0.800 0.500 CB 1.570 10 residues pruned to eliminate duplicates D: 18 27.662 1.984 0.868 0.857 0.882 0.353 CB 1.512 E: 12 15.676 2.022 0.314 0.846 0.909 0.727 CB 1.454 12 residues pruned to eliminate duplicates F: 11 24.466 2.233 0.619 0.838 1.000 0.900 CB 1.599 G: 15 30.431 2.198 0.766 0.892 1.000 0.714 CB 1.505 H: 10 16.423 2.041 0.535 0.847 0.889 0.778 CB 1.459 10 residues pruned to eliminate duplicates I: 16 30.450 2.253 0.703 0.858 1.000 0.667 CB 1.509 14 residues pruned to eliminate duplicates J: 20 32.590 1.997 0.847 0.890 1.000 0.579 CB 1.458 K: 10 14.730 2.021 0.495 0.860 0.778 0.778 CB 1.537 11 residues pruned to eliminate duplicates L: 16 21.501 1.912 0.476 0.857 1.000 0.933 CA 1.450 M: 10 17.283 1.887 0.676 0.811 1.000 0.889 N 1.390 N: 17 23.472 1.955 0.439 0.911 0.938 0.812 N 1.576 17 residues pruned to eliminate duplicates O: 17 34.489 2.058 0.930 0.891 1.000 0.375 CB 1.561 17 residues pruned to eliminate duplicates P: 20 27.868 1.891 1.046 0.869 0.947 0.421 CB 1.275 20 residues pruned to eliminate duplicates Q: 13 16.893 2.014 0.362 0.816 1.000 0.667 CA 1.351 12 residues pruned to eliminate duplicates R: 12 11.139 1.838 0.379 0.654 0.727 0.545 N 1.579 S: 9 13.975 2.230 0.056 0.810 1.000 0.500 CB 1.602 9 residues pruned to eliminate duplicates T: 9 4.270 1.556 0.513 0.259 0.750 0.500 CB 1.125 U: 8 12.845 2.196 0.184 0.859 1.000 0.571 CB 1.374 8 residues pruned to eliminate duplicates V: 12 20.467 1.896 1.283 0.804 0.818 0.455 CB 1.337 12 residues pruned to eliminate duplicates W: 10 4.722 1.687 0.623 0.441 0.556 0.333 CB 1.099 X: 11 14.629 2.002 0.432 0.833 0.800 0.600 CB 1.514 11 residues pruned to eliminate duplicates Y: 14 19.240 2.161 0.665 0.907 1.000 0.615 CB 1.054 14 residues pruned to eliminate duplicates Z: 11 4.740 1.646 0.451 0.251 0.700 0.300 CB 1.194 Z: 13 12.712 1.954 0.072 0.747 0.917 0.583 CB 1.532 12 residues pruned to eliminate duplicates Z: 6 2.093 1.438 0.417 0.428 0.800 0.400 CB 0.618 Z: 12 21.102 2.019 0.779 0.804 1.000 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 10 18.345 2.032 0.852 0.885 0.889 0.556 CB 1.320 10 residues pruned to eliminate duplicates Z: 12 10.781 1.776 0.463 0.734 0.818 0.636 N 1.240 11 residues pruned to eliminate duplicates Z: 20 22.644 1.972 0.352 0.927 1.000 1.000 CB 1.365 20 residues pruned to eliminate duplicates Z: 12 5.481 1.673 0.300 0.440 0.818 0.545 CB 0.988 Z: 7 11.498 1.853 0.325 0.818 1.000 0.667 N 1.450 Z: 15 16.464 1.823 0.460 0.856 0.929 0.714 CA 1.313 Z: 20 28.354 1.912 0.724 0.898 1.000 0.632 CB 1.412 19 residues pruned to eliminate duplicates Z: 20 18.689 1.941 0.177 0.859 1.000 0.895 CB 1.381 20 residues pruned to eliminate duplicates Z: 11 17.963 1.863 0.652 0.767 0.900 0.700 N 1.618 13 residues pruned to eliminate duplicates Z: 20 27.513 1.888 0.698 0.900 1.000 0.632 CB 1.406 20 residues pruned to eliminate duplicates Z: 18 23.212 1.952 0.322 0.899 1.000 0.824 CB 1.559 18 residues pruned to eliminate duplicates Z: 10 3.988 1.606 0.266 0.315 0.667 0.222 CB 1.203 10 residues pruned to eliminate duplicates Z: 13 10.581 1.825 0.483 0.584 0.833 0.583 N 1.249 13 residues pruned to eliminate duplicates Z: 8 12.384 1.694 0.847 0.747 1.000 0.429 CA 1.200 8 residues pruned to eliminate duplicates Z: 20 20.626 1.878 0.353 0.903 0.947 0.632 CB 1.402 20 residues pruned to eliminate duplicates Z: 14 14.383 1.998 0.283 0.793 0.846 0.538 CB 1.423 14 residues pruned to eliminate duplicates Z: 17 18.327 2.087 0.236 0.892 0.938 0.875 CB 1.361 17 residues pruned to eliminate duplicates Z: 7 10.228 1.771 0.512 0.756 1.000 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 9 2.988 1.768 0.270 0.295 0.750 0.500 CB 0.790 Z: 18 5.953 1.740 0.369 0.327 0.647 0.412 CB 1.132 19 residues pruned to eliminate duplicates Z: 31 10.819 1.639 0.563 0.376 0.700 0.367 CB 1.257 41 residues pruned to eliminate duplicates Z: 13 12.674 1.957 0.104 0.806 1.000 0.667 CA 1.296 12 residues pruned to eliminate duplicates Z: 17 19.939 2.025 0.479 0.817 0.875 0.562 CB 1.445 17 residues pruned to eliminate duplicates Z: 6 3.511 1.847 0.541 0.369 0.800 0.400 CB 0.794 Z: 15 18.821 1.778 0.468 0.877 1.000 0.786 CB 1.400 15 residues pruned to eliminate duplicates Z: 8 10.631 1.699 0.858 0.847 0.857 0.714 CB 1.102 7 residues pruned to eliminate duplicates Z: 8 11.980 1.917 0.402 0.878 1.000 0.571 CA 1.223 8 residues pruned to eliminate duplicates Z: 6 4.167 1.875 0.040 0.554 0.800 0.800 CB 1.134 6 residues pruned to eliminate duplicates Z: 6 3.225 1.555 0.414 0.577 1.000 0.600 CB 0.609 Z: 14 17.014 1.865 0.761 0.778 0.846 0.462 CA 1.329 14 residues pruned to eliminate duplicates Z: 11 18.544 1.997 0.517 0.895 0.900 0.700 CB 1.542 11 residues pruned to eliminate duplicates Z: 15 12.869 1.985 0.137 0.844 0.929 0.643 CB 1.221 14 residues pruned to eliminate duplicates Z: 11 20.419 2.205 0.503 0.822 1.000 0.500 CB 1.473 11 residues pruned to eliminate duplicates Z: 12 7.465 1.641 0.219 0.456 0.909 0.545 CB 1.295 12 residues pruned to eliminate duplicates Z: 17 28.672 2.166 0.642 0.902 1.000 0.812 CB 1.437 17 residues pruned to eliminate duplicates Z: 12 21.367 2.017 0.664 0.779 1.000 0.455 CB 1.501 12 residues pruned to eliminate duplicates Z: 9 8.525 1.916 0.313 0.614 0.875 0.625 CB 1.230 Z: 9 20.095 1.839 0.820 0.860 1.000 0.750 CB 1.561 9 residues pruned to eliminate duplicates Z: 14 8.367 1.707 0.310 0.583 0.846 0.538 CB 1.132 14 residues pruned to eliminate duplicates Z: 14 16.674 1.756 0.631 0.803 0.923 0.769 CB 1.342 14 residues pruned to eliminate duplicates Z: 14 9.568 1.793 0.134 0.700 0.923 0.769 CB 1.179 14 residues pruned to eliminate duplicates Z: 8 10.878 1.844 0.449 0.648 0.857 0.571 CB 1.564 Z: 7 3.952 1.810 0.495 0.316 0.667 0.667 CB 1.097 Z: 8 8.137 1.511 0.697 0.731 0.857 0.571 CA 1.137 Z: 18 35.321 2.034 0.810 0.901 1.000 0.706 CB 1.662 20 residues pruned to eliminate duplicates Z: 9 7.114 1.497 0.390 0.724 0.875 0.625 CA 1.128 Z: 8 6.133 2.097 0.693 0.397 0.714 0.429 CB 1.019 Z: 7 14.544 2.053 0.574 0.729 1.000 0.833 CB 1.495 9 residues pruned to eliminate duplicates Z: 20 17.071 1.968 0.196 0.852 1.000 0.842 CB 1.230 20 residues pruned to eliminate duplicates Z: 9 15.487 1.889 0.435 0.888 1.000 1.000 CA 1.455 9 residues pruned to eliminate duplicates Z: 20 21.292 1.856 0.205 0.925 1.000 0.895 O 1.533 20 residues pruned to eliminate duplicates Z: 13 16.781 1.820 0.710 0.853 0.833 0.667 CB 1.380 13 residues pruned to eliminate duplicates Z: 12 21.692 2.072 0.622 0.876 1.000 0.818 CA 1.415 12 residues pruned to eliminate duplicates Z: 6 6.329 1.915 0.062 0.626 0.800 0.600 N 1.546 8 residues pruned to eliminate duplicates Z: 22 19.219 1.837 0.510 0.882 0.952 0.857 CB 1.149 22 residues pruned to eliminate duplicates Z: 8 3.782 1.611 0.703 0.398 0.857 0.429 CB 0.676 Z: 12 14.561 2.017 0.407 0.785 1.000 0.727 CB 1.204 12 residues pruned to eliminate duplicates Z: 10 17.203 1.976 0.570 0.813 0.889 0.556 CB 1.583 11 residues pruned to eliminate duplicates Z: 8 17.657 1.995 0.497 0.903 1.000 0.714 CA 1.593 8 residues pruned to eliminate duplicates Z: 8 12.675 1.575 0.626 0.859 1.000 0.714 N 1.376 8 residues pruned to eliminate duplicates Z: 6 4.725 1.615 0.086 0.668 1.000 0.800 CB 1.032 Z: 20 28.328 1.897 0.505 0.910 1.000 0.895 O 1.616 20 residues pruned to eliminate duplicates Z: 6 9.810 1.952 0.312 0.664 1.000 0.400 CA 1.472 6 residues pruned to eliminate duplicates Z: 18 22.369 2.001 0.391 0.800 1.000 0.706 CB 1.499 17 residues pruned to eliminate duplicates Z: 13 7.264 1.570 0.487 0.536 0.750 0.583 CB 1.156 13 residues pruned to eliminate duplicates Z: 11 15.276 1.962 0.494 0.765 0.900 0.400 N 1.448 Z: 11 11.689 2.000 0.041 0.857 0.900 0.600 CB 1.453 12 residues pruned to eliminate duplicates Z: 6 11.035 2.009 0.326 0.825 1.000 0.800 CB 1.399 Z: 11 15.297 1.845 0.683 0.778 0.900 0.600 CB 1.355 Z: 7 4.062 1.586 0.327 0.819 0.833 0.333 CB 0.717 Z: 8 7.848 1.707 0.341 0.832 1.000 0.571 CB 0.973 Z: 17 6.988 1.650 0.126 0.392 0.812 0.625 CB 1.298 Z: 14 31.859 2.223 0.849 0.891 1.000 0.538 CA 1.546 14 residues pruned to eliminate duplicates Z: 13 14.850 1.766 0.610 0.752 0.917 0.583 CB 1.313 13 residues pruned to eliminate duplicates Z: 9 4.515 1.715 0.458 0.168 0.750 0.500 N 1.275 9 residues pruned to eliminate duplicates Z: 19 20.412 1.743 0.808 0.797 0.944 0.667 CA 1.246 16 residues pruned to eliminate duplicates Z: 11 15.026 1.848 0.518 0.759 0.900 0.500 CB 1.495 11 residues pruned to eliminate duplicates Z: 6 3.909 1.707 0.892 0.765 0.600 0.400 CB 0.713 Z: 17 12.448 1.630 0.456 0.860 0.875 0.688 CA 1.102 17 residues pruned to eliminate duplicates Z: 22 22.209 1.795 0.772 0.869 0.952 0.619 CB 1.169 22 residues pruned to eliminate duplicates Z: 17 20.142 1.910 0.649 0.768 0.875 0.500 CA 1.441 17 residues pruned to eliminate duplicates Z: 13 19.453 1.943 0.746 0.852 0.833 0.667 CB 1.469 13 residues pruned to eliminate duplicates Z: 6 5.196 1.815 0.241 0.589 0.800 0.600 CB 1.184 7 residues pruned to eliminate duplicates 7 1.492 1.514 0.242 0.290 0.500 0.333 C 0.820 ? Z: 9 12.966 1.823 0.604 0.805 0.875 0.500 CB 1.373 15 residues pruned to eliminate duplicates Z: 10 4.815 1.599 0.223 0.445 0.667 0.556 CB 1.303 9 residues pruned to eliminate duplicates Z: 11 21.480 2.021 0.514 0.866 1.000 0.700 CB 1.626 10 residues pruned to eliminate duplicates Z: 8 4.123 1.732 0.492 0.206 0.714 0.429 CB 1.196 Z: 7 3.635 1.613 -0.309 0.781 1.000 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 7 12.413 1.959 0.360 0.776 1.000 0.500 CB 1.490 Z: 11 9.540 2.103 -0.019 0.890 0.900 0.800 CB 1.168 11 residues pruned to eliminate duplicates Z: 11 16.038 1.765 0.684 0.865 0.900 0.600 N 1.389 11 residues pruned to eliminate duplicates Z: 20 30.799 2.033 1.017 0.910 0.895 0.526 CB 1.365 20 residues pruned to eliminate duplicates Z: 9 3.457 1.736 0.374 0.296 0.625 0.500 CB 1.030 8 residues pruned to eliminate duplicates Z: 7 2.215 1.691 0.518 0.283 0.833 0.667 CB 0.540 Z: 10 3.360 1.472 0.221 0.369 0.778 0.444 CB 0.921 Z: 6 4.415 1.960 0.128 0.616 1.000 0.800 CB 0.800 6 residues pruned to eliminate duplicates Z: 6 4.964 1.417 0.946 0.791 0.800 0.800 CB 0.780 Z: 13 10.286 1.823 0.321 0.747 0.833 0.583 CB 1.186 13 residues pruned to eliminate duplicates Z: 7 9.519 1.718 0.425 0.799 0.833 0.667 C 1.467 7 residues pruned to eliminate duplicates Z: 6 2.819 1.469 0.769 0.296 0.600 0.400 CB 1.015 Z: 9 2.218 1.324 0.210 0.265 0.750 0.250 CB 0.853 Z: 7 4.327 1.552 0.267 0.323 1.000 0.500 CB 1.092 Z: 6 13.097 1.968 0.781 0.779 1.000 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 6 3.062 1.426 0.584 0.192 0.800 0.800 CB 1.096 6 0.043 1.811 0.818 0.797 1.000 0.400 CB 0.004 ? Z: 10 7.319 1.391 0.424 0.867 1.000 0.667 CB 0.901 10 residues pruned to eliminate duplicates Z: 18 20.001 1.868 0.336 0.906 1.000 0.882 CB 1.382 18 residues pruned to eliminate duplicates 6 0.475 1.335 0.376 0.411 0.400 0.400 CB 0.317 ? Z: 11 7.178 1.744 0.117 0.489 0.900 0.500 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 7.332 1.773 0.315 0.548 1.000 0.833 N 1.224 7 residues pruned to eliminate duplicates Z: 12 16.264 1.893 0.373 0.849 0.909 0.636 CB 1.538 12 residues pruned to eliminate duplicates Z: 21 13.721 1.691 0.492 0.461 0.950 0.650 CB 1.331 27 residues pruned to eliminate duplicates Z: 7 4.621 1.812 0.528 0.370 0.667 0.500 CB 1.175 Z: 9 7.440 1.647 0.320 0.500 1.000 0.500 CA 1.211 9 residues pruned to eliminate duplicates Z: 6 3.729 1.307 0.676 0.627 1.000 0.600 CB 0.676 Z: 13 16.037 1.912 0.363 0.879 1.000 0.750 CB 1.288 13 residues pruned to eliminate duplicates Z: 8 5.237 1.792 0.700 0.485 0.714 0.429 CB 0.924 9 residues pruned to eliminate duplicates Z: 6 2.968 1.780 0.163 0.301 0.800 0.400 CB 1.000 Z: 6 2.308 1.727 -0.051 0.547 0.600 0.400 CB 1.003 6 residues pruned to eliminate duplicates Z: 9 2.691 1.453 0.026 0.236 0.875 0.750 CB 0.991 Z: 8 3.024 1.355 0.557 0.341 0.857 0.429 CB 0.751 Z: 10 4.428 1.465 0.205 0.484 0.889 0.667 CB 0.956 Z: 19 22.496 1.864 0.439 0.899 1.000 0.778 CB 1.413 19 residues pruned to eliminate duplicates Z: 10 4.566 1.726 0.281 0.374 0.778 0.333 CB 1.013 10 residues pruned to eliminate duplicates Z: 18 14.674 1.643 0.773 0.701 0.882 0.471 CB 1.153 16 residues pruned to eliminate duplicates 6 1.304 1.042 0.210 0.249 0.800 0.200 N 0.772 ? Z: 6 2.504 1.520 0.262 0.454 0.800 0.400 CB 0.765 Z: 9 4.161 1.684 0.416 0.266 0.625 0.375 C 1.290 Z: 8 5.441 1.703 0.156 0.597 0.857 0.571 CB 1.111 7 residues pruned to eliminate duplicates Z: 9 4.360 1.624 0.186 0.367 1.000 0.750 CB 0.923 Z: 7 15.480 1.821 1.045 0.841 1.000 0.833 N 1.266 7 residues pruned to eliminate duplicates Z: 13 6.761 1.708 0.398 0.305 0.917 0.500 N 1.108 9 residues pruned to eliminate duplicates Z: 7 12.728 1.924 0.515 0.773 1.000 0.833 CA 1.400 7 residues pruned to eliminate duplicates Z: 7 3.924 1.643 0.118 0.540 0.667 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 11 4.202 1.632 0.146 0.245 0.800 0.300 CB 1.191 Z: 16 7.752 1.699 0.431 0.372 0.867 0.333 CB 1.089 16 residues pruned to eliminate duplicates Z: 14 20.280 1.867 0.779 0.853 1.000 0.615 CB 1.252 11 residues pruned to eliminate duplicates Z: 6 3.165 1.601 0.082 0.284 0.800 0.600 CB 1.303 Z: 15 19.143 1.979 0.733 0.733 0.929 0.571 CB 1.303 15 residues pruned to eliminate duplicates Z: 12 12.546 1.697 0.507 0.780 0.909 0.636 CB 1.271 12 residues pruned to eliminate duplicates Z: 6 7.176 1.830 0.233 0.832 0.800 0.800 CB 1.334 6 residues pruned to eliminate duplicates Z: 7 3.071 1.268 0.890 0.286 0.833 0.333 N 0.798 Z: 6 3.125 1.201 0.443 0.789 1.000 0.600 N 0.625 Z: 7 3.489 1.442 0.409 0.249 0.833 0.667 N 1.123 5 residues pruned to eliminate duplicates Z: 8 2.947 1.456 0.180 0.464 0.714 0.429 CB 0.942 10 residues pruned to eliminate duplicates Z: 6 6.508 1.671 0.229 0.624 1.000 0.600 O 1.261 Z: 8 3.452 1.474 0.087 0.373 0.857 0.571 CB 1.089 Z: 9 8.009 1.596 0.546 0.785 0.875 0.625 CA 1.021 9 residues pruned to eliminate duplicates 10 1.640 1.434 0.214 0.226 0.556 0.222 CB 0.778 ? Z: 9 3.971 1.421 0.216 0.216 1.000 0.375 CB 1.135 7 1.763 1.517 0.458 0.368 0.833 0.500 CB 0.450 ? Z: 8 5.093 1.599 -0.066 0.745 0.857 0.571 CB 1.208 6 1.570 1.337 0.705 0.408 0.800 0.400 CB 0.424 ? Z: 11 8.102 1.857 0.831 0.323 0.700 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 8 3.374 1.126 0.163 0.477 1.000 0.714 O 0.997 Z: 15 15.643 1.845 0.673 0.844 0.857 0.429 CB 1.175 15 residues pruned to eliminate duplicates Z: 10 4.157 1.669 0.464 0.280 0.778 0.333 CB 0.934 Z: 7 3.600 1.385 0.263 0.439 1.000 0.667 N 0.895 Z: 6 3.720 1.913 0.058 0.541 0.800 0.400 CB 0.987 Z: 7 5.543 1.729 0.365 0.507 0.833 0.333 N 1.143 Z: 18 6.181 1.618 0.137 0.278 0.765 0.471 N 1.369 18 residues pruned to eliminate duplicates Z: 6 4.514 1.633 0.373 0.469 0.800 0.600 CA 1.161 Z: 7 2.033 1.392 0.091 0.283 0.833 0.500 N 0.837 Z: 8 2.016 1.388 0.478 0.283 0.571 0.286 CB 0.830 Z: 6 3.190 1.435 0.220 0.694 1.000 0.400 CB 0.682 Z: 6 2.264 1.405 0.704 0.286 0.600 0.200 CB 0.896 Z: 6 3.516 1.292 0.327 0.480 1.000 0.600 CA 0.936 Z: 10 5.206 1.309 0.791 0.416 0.889 0.333 N 0.909 Z: 6 2.180 1.134 0.029 0.758 0.800 0.800 C 0.830 Z: 8 3.171 1.579 0.351 0.204 0.857 0.429 CB 0.931 8 residues pruned to eliminate duplicates Z: 12 4.605 1.610 0.261 0.461 0.818 0.364 CB 0.870 Z: 10 4.412 1.558 0.332 0.321 0.778 0.667 CB 1.110 Z: 11 19.152 2.213 0.609 0.762 0.900 0.600 CA 1.497 11 residues pruned to eliminate duplicates Z: 7 2.423 1.360 0.202 0.343 0.667 0.500 CB 1.077 Z: 12 13.120 1.819 0.181 0.898 0.909 0.818 CB 1.449 12 residues pruned to eliminate duplicates Z: 6 4.425 1.612 0.763 0.542 0.800 0.400 CA 0.835 6 residues pruned to eliminate duplicates Z: 6 3.918 1.601 0.438 0.580 0.800 0.600 CB 0.881 Z: 7 2.375 1.245 0.756 0.253 0.667 0.333 CA 0.883 Z: 14 8.609 1.474 0.589 0.474 0.923 0.385 N 1.134 14 residues pruned to eliminate duplicates Z: 9 5.719 1.641 0.135 0.661 0.750 0.625 CA 1.247 5 residues pruned to eliminate duplicates Z: 6 4.013 1.345 0.688 0.606 0.800 0.600 N 0.893 Z: 11 4.190 1.468 0.746 0.365 0.900 0.500 CB 0.663 Z: 7 4.103 1.342 0.472 0.455 1.000 1.000 C 0.888 6 1.619 1.047 0.688 0.297 0.600 0.400 CB 0.856 ? Z: 14 3.321 1.477 0.375 0.220 0.615 0.385 CB 1.024 6 0.842 1.262 0.309 0.253 0.400 0.200 N 0.757 ? 7 1.435 1.177 -0.016 0.463 1.000 0.667 CB 0.525 ? Z: 11 16.520 1.797 0.424 0.840 1.000 0.700 CA 1.524 11 residues pruned to eliminate duplicates Z: 22 15.160 1.802 0.712 0.428 0.857 0.476 CB 1.348 22 residues pruned to eliminate duplicates Z: 9 2.169 1.497 -0.060 0.275 0.625 0.125 CB 1.125 Z: 10 4.114 1.626 0.274 0.182 0.778 0.556 CB 1.248 8 residues pruned to eliminate duplicates Z: 16 5.254 1.497 0.400 0.303 0.667 0.467 O 1.209 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 10.715 1.714 0.411 0.616 0.900 0.800 N 1.394 11 residues pruned to eliminate duplicates Z: 8 13.121 1.970 0.522 0.653 1.000 0.714 CB 1.435 7 residues pruned to eliminate duplicates Z: 6 2.926 1.674 0.034 0.480 1.000 0.600 CA 0.771 6 residues pruned to eliminate duplicates Z: 7 8.350 2.019 0.261 0.631 0.833 0.500 N 1.421 7 residues pruned to eliminate duplicates Z: 8 7.126 1.916 0.309 0.576 0.857 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 7 3.907 1.643 0.183 0.430 0.833 0.667 CB 1.058 6 residues pruned to eliminate duplicates Z: 6 4.157 1.400 0.502 0.608 0.800 0.400 C 0.998 6 residues pruned to eliminate duplicates Z: 7 2.852 1.505 0.239 0.324 0.667 0.500 CB 1.137 5 residues pruned to eliminate duplicates Z: 6 4.184 1.463 0.737 0.484 0.800 0.800 CA 0.935 6 residues pruned to eliminate duplicates Z: 15 15.077 1.594 0.552 0.831 1.000 0.714 CB 1.224 14 residues pruned to eliminate duplicates Z: 14 14.821 1.705 0.468 0.845 1.000 0.385 CA 1.221 14 residues pruned to eliminate duplicates Z: 8 9.715 1.864 0.706 0.593 0.714 0.429 CA 1.479 8 residues pruned to eliminate duplicates Z: 10 18.124 1.878 0.758 0.641 1.000 0.778 CB 1.604 10 residues pruned to eliminate duplicates Z: 12 11.977 1.730 0.665 0.559 0.818 0.364 CB 1.447 12 residues pruned to eliminate duplicates Z: 9 14.678 1.796 0.680 0.640 1.000 0.625 N 1.509 9 residues pruned to eliminate duplicates Z: 10 10.727 1.825 0.679 0.552 0.778 0.444 N 1.426 10 residues pruned to eliminate duplicates Z: 18 18.184 1.855 0.477 0.677 0.941 0.529 CB 1.453 15 residues pruned to eliminate duplicates Z: 15 21.195 1.832 0.779 0.807 1.000 0.643 CA 1.330 18 residues pruned to eliminate duplicates Z: 14 15.223 1.772 0.400 0.807 1.000 0.692 CA 1.302 14 residues pruned to eliminate duplicates Z: 12 8.159 1.828 0.109 0.589 0.909 0.182 CB 1.226 13 residues pruned to eliminate duplicates Z: 16 8.858 1.531 0.525 0.745 0.800 0.533 CA 0.984 16 residues pruned to eliminate duplicates Z: 11 8.123 1.830 0.679 0.478 0.800 0.400 CB 1.068 11 residues pruned to eliminate duplicates Z: 10 7.902 1.829 0.265 0.627 1.000 0.444 CB 1.010 10 residues pruned to eliminate duplicates Z: 9 7.244 1.895 0.147 0.620 1.000 0.375 CB 1.052 9 residues pruned to eliminate duplicates Z: 10 5.506 1.864 -0.114 0.597 0.889 0.222 CB 1.140 10 residues pruned to eliminate duplicates Z: 7 3.819 1.697 -0.159 0.400 1.000 0.000 CA 1.213 Z: 8 9.507 1.745 0.645 0.790 0.714 0.286 CB 1.358 Z: 9 15.067 1.993 0.387 0.815 1.000 0.625 CA 1.465 29 residues pruned to eliminate duplicates Z: 11 13.879 1.875 0.688 0.693 0.800 0.100 N 1.453 11 residues pruned to eliminate duplicates Z: 9 10.370 2.024 0.569 0.654 0.750 0.375 N 1.334 9 residues pruned to eliminate duplicates Z: 9 8.647 2.099 0.382 0.547 0.750 0.375 N 1.342 9 residues pruned to eliminate duplicates Z: 10 8.254 1.963 0.548 0.505 0.778 0.556 CA 1.158 10 residues pruned to eliminate duplicates Z: 9 14.776 2.064 0.695 0.759 0.750 0.625 N 1.581 9 residues pruned to eliminate duplicates Z: 12 11.961 1.793 0.506 0.638 0.818 0.545 N 1.434 12 residues pruned to eliminate duplicates Z: 13 10.505 1.792 0.414 0.583 0.917 0.417 CA 1.206 13 residues pruned to eliminate duplicates Z: 11 13.068 1.838 0.777 0.580 0.800 0.400 CB 1.464 15 residues pruned to eliminate duplicates Z: 11 18.314 1.973 0.641 0.708 1.000 0.600 N 1.480 11 residues pruned to eliminate duplicates Z: 10 6.218 1.765 1.095 0.285 0.778 0.222 CB 0.918 10 residues pruned to eliminate duplicates Z: 16 9.277 1.744 0.564 0.299 0.867 0.400 CA 1.269 12 residues pruned to eliminate duplicates Z: 6 4.616 1.475 0.767 0.282 1.000 0.400 O 1.014 6 residues pruned to eliminate duplicates Z: 16 9.868 1.943 0.773 0.287 0.800 0.400 CB 1.176 25 residues pruned to eliminate duplicates Z: 13 15.526 1.956 0.751 0.610 0.833 0.333 CB 1.414 11 residues pruned to eliminate duplicates Z: 12 18.559 1.933 0.625 0.717 1.000 0.455 CA 1.464 12 residues pruned to eliminate duplicates Z: 11 16.250 1.870 0.890 0.715 0.900 0.500 CB 1.330 11 residues pruned to eliminate duplicates Z: 21 14.566 1.886 0.481 0.489 0.900 0.350 CB 1.309 21 residues pruned to eliminate duplicates Z: 18 15.093 1.925 0.680 0.456 0.882 0.294 CB 1.343 18 residues pruned to eliminate duplicates Z: 14 13.811 1.992 0.672 0.424 0.769 0.385 N 1.619 14 residues pruned to eliminate duplicates Z: 18 10.380 1.776 0.582 0.405 0.706 0.471 CB 1.402 18 residues pruned to eliminate duplicates Z: 11 12.602 1.962 0.469 0.559 0.900 0.600 CA 1.451 11 residues pruned to eliminate duplicates Z: 18 13.454 1.903 0.717 0.385 0.824 0.353 CB 1.370 15 residues pruned to eliminate duplicates Z: 11 17.113 2.005 0.405 0.754 1.000 0.700 CA 1.532 14 residues pruned to eliminate duplicates Z: 11 12.978 1.836 0.586 0.699 0.800 0.700 CA 1.469 11 residues pruned to eliminate duplicates Z: 10 4.608 1.676 0.457 0.314 0.778 0.444 CB 0.993 10 residues pruned to eliminate duplicates Z: 9 4.057 1.709 0.280 0.280 0.750 0.250 CB 1.121 9 residues pruned to eliminate duplicates Z: 11 4.739 1.659 0.375 0.177 0.900 0.400 CB 1.078 11 residues pruned to eliminate duplicates Z: 6 3.050 1.616 0.106 0.253 1.000 0.200 CA 1.012 6 residues pruned to eliminate duplicates Z: 11 5.314 1.734 0.614 0.148 0.700 0.300 N 1.323 9 residues pruned to eliminate duplicates Z: 7 2.978 1.621 0.268 0.322 0.833 0.667 CB 0.863 7 residues pruned to eliminate duplicates Z: 9 6.528 1.781 0.373 0.630 0.625 0.500 CA 1.337 9 residues pruned to eliminate duplicates Z: 11 9.827 1.740 0.448 0.671 0.800 0.400 CB 1.318 17 residues pruned to eliminate duplicates Z: 10 7.807 1.629 0.321 0.698 0.889 0.444 CA 1.136 10 residues pruned to eliminate duplicates Z: 7 5.402 1.949 0.330 0.524 0.833 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 4.627 1.985 0.309 0.486 0.800 0.600 CB 1.010 6 residues pruned to eliminate duplicates Z: 13 8.042 1.682 0.316 0.566 0.917 0.250 CB 1.073 13 residues pruned to eliminate duplicates Z: 12 9.842 1.587 0.405 0.678 0.909 0.455 CA 1.243 12 residues pruned to eliminate duplicates Z: 12 14.573 1.944 0.287 0.725 0.909 0.636 CB 1.577 11 residues pruned to eliminate duplicates Z: 10 17.014 2.058 0.254 0.827 1.000 0.556 CB 1.656 10 residues pruned to eliminate duplicates Z: 10 17.103 2.077 0.338 0.766 1.000 0.778 CB 1.620 10 residues pruned to eliminate duplicates Z: 11 15.809 2.028 0.346 0.820 0.900 0.700 CB 1.541 11 residues pruned to eliminate duplicates Z: 11 16.939 2.053 0.374 0.773 1.000 0.600 CB 1.492 11 residues pruned to eliminate duplicates Z: 12 13.521 1.944 0.171 0.707 1.000 0.727 CB 1.484 12 residues pruned to eliminate duplicates Z: 12 11.103 1.938 0.221 0.702 0.818 0.545 CB 1.439 12 residues pruned to eliminate duplicates Z: 12 17.625 1.918 0.420 0.835 1.000 0.545 CB 1.462 12 residues pruned to eliminate duplicates Z: 11 13.061 2.070 0.139 0.780 0.900 0.500 CB 1.520 11 residues pruned to eliminate duplicates Z: 11 17.596 2.052 0.353 0.799 1.000 0.600 CB 1.542 11 residues pruned to eliminate duplicates Z: 10 5.432 1.735 0.502 0.582 0.778 0.444 CB 0.826 10 residues pruned to eliminate duplicates Z: 9 7.245 1.806 0.477 0.556 0.750 0.625 CB 1.213 14 residues pruned to eliminate duplicates Z: 6 8.433 1.808 0.373 0.833 1.000 0.800 CB 1.139 6 residues pruned to eliminate duplicates Z: 10 6.762 1.673 0.254 0.518 0.889 0.667 CB 1.187 10 residues pruned to eliminate duplicates Z: 10 8.307 1.702 0.545 0.529 0.778 0.444 O 1.315 11 residues pruned to eliminate duplicates Z: 7 9.931 1.792 0.556 0.624 1.000 0.333 CB 1.293 13 residues pruned to eliminate duplicates Z: 10 9.235 1.683 0.659 0.524 0.889 0.222 CB 1.212 9 residues pruned to eliminate duplicates Z: 12 10.202 1.656 0.811 0.646 0.909 0.636 CB 0.984 11 residues pruned to eliminate duplicates Z: 6 5.013 1.271 0.570 0.820 1.000 0.600 N 0.851 6 residues pruned to eliminate duplicates Z: 8 6.523 1.838 0.035 0.517 0.857 0.571 N 1.487 16 residues pruned to eliminate duplicates Z: 13 7.403 1.715 0.213 0.473 0.833 0.417 CB 1.266 13 residues pruned to eliminate duplicates Z: 7 6.245 1.915 0.157 0.557 0.833 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 17 7.657 1.757 0.355 0.413 0.688 0.312 CB 1.281 16 residues pruned to eliminate duplicates Z: 8 4.813 1.272 0.527 0.621 1.000 0.429 N 0.836 8 residues pruned to eliminate duplicates Z: 17 5.423 1.557 0.388 0.262 0.812 0.438 CB 1.014 17 residues pruned to eliminate duplicates Z: 12 5.955 1.771 0.085 0.381 0.818 0.636 N 1.296 12 residues pruned to eliminate duplicates Z: 9 2.736 1.644 0.231 0.346 0.500 0.375 CB 1.129 Z: 12 16.638 1.852 0.540 0.702 0.909 0.364 CB 1.609 12 residues pruned to eliminate duplicates Z: 10 12.210 1.929 0.090 0.739 1.000 0.556 CB 1.562 10 residues pruned to eliminate duplicates Z: 10 13.263 2.076 0.347 0.628 0.889 0.444 CB 1.577 10 residues pruned to eliminate duplicates Z: 9 8.606 1.997 0.171 0.744 0.750 0.625 CB 1.395 9 residues pruned to eliminate duplicates Z: 18 24.435 1.917 0.565 0.876 0.882 0.588 CB 1.628 18 residues pruned to eliminate duplicates Z: 13 25.635 1.988 0.963 0.818 1.000 0.583 N 1.439 13 residues pruned to eliminate duplicates Z: 20 25.099 1.954 0.847 0.842 0.895 0.579 CB 1.328 19 residues pruned to eliminate duplicates Z: 14 18.254 2.024 0.656 0.876 0.692 0.462 N 1.586 14 residues pruned to eliminate duplicates Z: 18 23.665 1.940 0.873 0.766 0.824 0.647 CB 1.514 18 residues pruned to eliminate duplicates Z: 19 27.898 1.974 0.647 0.877 1.000 0.611 CB 1.468 21 residues pruned to eliminate duplicates Z: 20 27.085 1.934 0.764 0.860 0.947 0.526 CB 1.414 20 residues pruned to eliminate duplicates Z: 18 25.371 1.985 0.768 0.889 0.882 0.706 CB 1.431 18 residues pruned to eliminate duplicates Z: 19 27.704 2.010 0.720 0.897 0.944 0.611 CB 1.431 19 residues pruned to eliminate duplicates Z: 16 26.550 2.042 0.883 0.877 0.867 0.733 N 1.494 16 residues pruned to eliminate duplicates Z: 14 6.540 1.562 0.256 0.538 0.769 0.385 CB 1.158 7 residues pruned to eliminate duplicates Z: 11 20.450 1.979 1.173 0.854 0.800 0.500 N 1.388 11 residues pruned to eliminate duplicates Z: 14 11.256 1.632 0.673 0.724 0.846 0.385 CB 1.104 14 residues pruned to eliminate duplicates 7 1.594 1.224 0.503 0.469 0.667 0.167 CB 0.548 ? Z: 15 9.204 1.768 0.825 0.502 0.643 0.143 N 1.183 15 residues pruned to eliminate duplicates Z: 12 13.129 2.168 0.113 0.755 0.909 0.455 CB 1.438 12 residues pruned to eliminate duplicates Z: 13 13.727 2.101 0.386 0.584 0.833 0.417 CB 1.507 13 residues pruned to eliminate duplicates Z: 13 8.650 2.071 -0.080 0.681 0.833 0.333 CB 1.331 13 residues pruned to eliminate duplicates Z: 18 22.368 2.155 0.461 0.751 0.941 0.588 CB 1.464 18 residues pruned to eliminate duplicates Z: 17 22.953 2.199 0.588 0.766 0.875 0.250 CB 1.484 17 residues pruned to eliminate duplicates Z: 13 15.725 2.184 0.393 0.683 0.833 0.583 CB 1.513 13 residues pruned to eliminate duplicates Z: 17 23.723 2.214 0.728 0.793 0.875 0.500 CB 1.370 17 residues pruned to eliminate duplicates Z: 17 26.305 2.258 0.435 0.777 0.938 0.500 CB 1.695 17 residues pruned to eliminate duplicates Z: 19 25.085 2.160 0.729 0.689 0.889 0.389 CB 1.498 19 residues pruned to eliminate duplicates Z: 17 25.042 2.235 0.667 0.787 0.812 0.438 CB 1.608 17 residues pruned to eliminate duplicates Z: 17 23.061 2.251 0.702 0.809 0.875 0.375 CB 1.313 18 residues pruned to eliminate duplicates Z: 15 28.916 2.155 0.911 0.860 1.000 0.429 CB 1.380 15 residues pruned to eliminate duplicates Z: 17 25.672 2.220 0.694 0.833 0.812 0.375 CB 1.576 17 residues pruned to eliminate duplicates Z: 18 23.327 2.202 0.645 0.729 0.824 0.294 N 1.543 18 residues pruned to eliminate duplicates Z: 19 18.928 2.141 0.547 0.754 0.667 0.444 CB 1.613 18 residues pruned to eliminate duplicates Z: 13 20.976 1.971 0.767 0.842 1.000 0.583 CA 1.295 25 residues pruned to eliminate duplicates Z: 12 18.917 2.173 0.470 0.805 0.909 0.545 CA 1.505 12 residues pruned to eliminate duplicates Z: 15 13.769 2.000 0.692 0.596 0.714 0.429 CA 1.389 15 residues pruned to eliminate duplicates Z: 15 16.849 2.057 0.530 0.612 0.929 0.429 CB 1.386 15 residues pruned to eliminate duplicates Z: 24 17.309 1.913 0.435 0.508 0.913 0.348 CB 1.429 12 residues pruned to eliminate duplicates Z: 13 19.482 2.035 0.679 0.791 0.917 0.667 CA 1.392 13 residues pruned to eliminate duplicates Z: 13 14.548 2.097 0.637 0.677 0.750 0.333 CA 1.386 13 residues pruned to eliminate duplicates Z: 12 16.246 2.205 0.344 0.659 0.909 0.455 CB 1.569 12 residues pruned to eliminate duplicates Z: 13 18.768 2.104 0.494 0.681 1.000 0.417 CB 1.459 13 residues pruned to eliminate duplicates Z: 21 11.816 1.931 0.423 0.469 0.750 0.300 CB 1.323 21 residues pruned to eliminate duplicates Z: 18 15.301 2.086 0.502 0.543 0.765 0.471 CB 1.486 18 residues pruned to eliminate duplicates Z: 24 19.308 1.942 0.508 0.543 0.913 0.522 CB 1.444 24 residues pruned to eliminate duplicates Z: 6 3.114 1.330 0.675 0.241 1.000 0.400 N 0.844 6 residues pruned to eliminate duplicates Z: 8 10.734 1.849 0.420 0.566 1.000 0.571 CB 1.449 8 residues pruned to eliminate duplicates Z: 23 8.554 1.713 0.188 0.331 0.818 0.318 CB 1.318 23 residues pruned to eliminate duplicates Z: 11 10.545 1.763 0.481 0.501 0.900 0.600 CB 1.418 11 residues pruned to eliminate duplicates Z: 9 9.374 1.801 0.096 0.718 0.875 0.250 CB 1.576 9 residues pruned to eliminate duplicates Z: 13 11.507 1.653 0.504 0.807 1.000 0.500 CB 1.022 28 residues pruned to eliminate duplicates Z: 12 9.436 1.687 0.641 0.577 0.818 0.455 CB 1.166 12 residues pruned to eliminate duplicates Z: 11 9.901 1.787 0.401 0.507 0.800 0.600 CB 1.552 10 residues pruned to eliminate duplicates Z: 8 3.091 1.746 0.326 0.276 0.714 0.286 CB 0.910 8 residues pruned to eliminate duplicates Z: 10 8.791 1.754 0.256 0.561 0.889 0.556 CB 1.410 10 residues pruned to eliminate duplicates Z: 17 9.027 1.619 0.478 0.381 0.875 0.438 CB 1.223 17 residues pruned to eliminate duplicates Z: 9 8.258 1.732 0.204 0.636 0.875 0.750 CB 1.408 9 residues pruned to eliminate duplicates Z: 20 5.933 1.718 0.315 0.290 0.684 0.421 CB 1.114 20 residues pruned to eliminate duplicates Z: 11 6.580 1.656 0.122 0.514 0.900 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 11 7.945 1.605 0.440 0.459 0.900 0.400 N 1.260 11 residues pruned to eliminate duplicates Z: 17 9.916 1.703 0.371 0.488 0.938 0.375 CB 1.146 17 residues pruned to eliminate duplicates Z: 15 8.581 1.776 0.271 0.468 0.857 0.429 CB 1.224 15 residues pruned to eliminate duplicates Z: 14 8.946 1.782 0.225 0.521 0.923 0.538 CB 1.206 14 residues pruned to eliminate duplicates Z: 15 6.355 1.686 0.259 0.317 0.929 0.429 CB 1.054 15 residues pruned to eliminate duplicates Z: 11 3.687 1.622 0.322 0.392 0.600 0.300 CB 1.016 11 residues pruned to eliminate duplicates Z: 22 6.797 1.698 0.278 0.314 0.667 0.190 CB 1.260 22 residues pruned to eliminate duplicates Z: 32 8.609 1.719 0.205 0.365 0.774 0.323 CB 1.114 32 residues pruned to eliminate duplicates Z: 24 7.185 1.810 0.292 0.380 0.696 0.435 CB 1.046 33 residues pruned to eliminate duplicates Z: 6 3.536 2.014 0.036 0.509 0.600 0.600 CB 1.252 Z: 25 8.524 1.808 0.384 0.427 0.708 0.375 CB 1.059 28 residues pruned to eliminate duplicates Z: 8 11.035 1.777 0.476 0.577 1.000 0.714 CB 1.476 8 residues pruned to eliminate duplicates Z: 8 7.506 1.825 0.378 0.495 0.857 0.429 N 1.322 8 residues pruned to eliminate duplicates Z: 11 5.673 1.737 0.287 0.389 0.800 0.400 N 1.128 11 residues pruned to eliminate duplicates Z: 8 6.996 1.862 0.448 0.465 0.714 0.286 CB 1.422 8 residues pruned to eliminate duplicates Z: 11 14.453 1.847 0.665 0.798 1.000 0.400 CB 1.145 11 residues pruned to eliminate duplicates Z: 13 13.368 1.805 0.553 0.754 0.833 0.250 CB 1.317 13 residues pruned to eliminate duplicates Z: 11 17.788 1.888 0.745 0.695 1.000 0.300 CB 1.429 11 residues pruned to eliminate duplicates Z: 11 14.551 1.869 0.606 0.766 0.900 0.300 CB 1.346 11 residues pruned to eliminate duplicates Z: 21 13.553 1.771 0.613 0.484 0.850 0.400 CB 1.268 21 residues pruned to eliminate duplicates Z: 16 21.330 1.920 0.769 0.770 0.867 0.733 CB 1.474 16 residues pruned to eliminate duplicates Z: 20 21.228 1.893 0.662 0.707 0.895 0.526 CB 1.433 20 residues pruned to eliminate duplicates Z: 18 18.224 1.875 0.690 0.683 0.824 0.529 CA 1.431 18 residues pruned to eliminate duplicates Z: 19 20.785 1.866 0.814 0.726 0.889 0.444 CB 1.328 19 residues pruned to eliminate duplicates Z: 17 18.809 1.875 0.728 0.750 0.938 0.562 CB 1.239 17 residues pruned to eliminate duplicates Z: 17 21.574 1.921 0.640 0.706 0.938 0.438 N 1.513 17 residues pruned to eliminate duplicates Z: 21 13.890 1.809 0.613 0.647 0.700 0.400 CB 1.326 21 residues pruned to eliminate duplicates Z: 15 6.094 1.634 0.540 0.184 0.786 0.500 CB 1.205 13 residues pruned to eliminate duplicates Z: 8 4.329 1.625 0.395 0.430 0.857 0.714 CB 0.905 8 residues pruned to eliminate duplicates Z: 11 5.963 1.745 0.443 0.348 0.900 0.600 N 0.981 9 residues pruned to eliminate duplicates Z: 6 4.835 1.912 0.125 0.447 1.000 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 9 4.732 1.868 0.065 0.280 0.875 0.500 CB 1.232 9 residues pruned to eliminate duplicates Z: 11 4.794 1.706 0.302 0.224 0.900 0.600 N 1.047 10 residues pruned to eliminate duplicates Z: 20 20.948 1.894 0.443 0.848 0.947 0.684 CB 1.377 19 residues pruned to eliminate duplicates Z: 20 27.873 2.062 0.606 0.853 1.000 0.368 CB 1.427 20 residues pruned to eliminate duplicates Z: 13 13.972 2.031 0.281 0.672 0.917 0.500 CB 1.443 13 residues pruned to eliminate duplicates Z: 14 10.635 1.646 0.454 0.495 0.923 0.154 CB 1.342 12 residues pruned to eliminate duplicates Z: 22 25.440 1.937 0.603 0.823 1.000 0.571 CB 1.351 22 residues pruned to eliminate duplicates Z: 11 18.223 2.081 0.941 0.733 0.800 0.400 CB 1.446 15 residues pruned to eliminate duplicates Z: 20 24.259 1.973 0.551 0.880 0.947 0.632 CB 1.391 20 residues pruned to eliminate duplicates Z: 20 23.595 1.974 0.786 0.763 0.947 0.421 CB 1.283 20 residues pruned to eliminate duplicates Z: 12 15.399 1.892 0.956 0.622 0.727 0.182 CB 1.536 12 residues pruned to eliminate duplicates Z: 18 28.716 2.132 0.711 0.859 0.941 0.529 CB 1.493 18 residues pruned to eliminate duplicates Z: 17 26.855 1.993 0.953 0.870 0.938 0.375 CB 1.344 17 residues pruned to eliminate duplicates Z: 19 29.917 2.101 0.908 0.851 0.889 0.389 CB 1.465 19 residues pruned to eliminate duplicates Z: 21 31.232 2.009 1.045 0.813 0.950 0.300 CB 1.362 21 residues pruned to eliminate duplicates Z: 9 17.634 1.993 1.190 0.818 0.875 0.750 CB 1.239 9 residues pruned to eliminate duplicates Z: 20 27.190 1.999 0.982 0.850 0.842 0.368 CB 1.385 20 residues pruned to eliminate duplicates Z: 22 30.112 1.958 0.997 0.777 0.952 0.429 CB 1.382 22 residues pruned to eliminate duplicates Z: 23 23.106 1.901 0.890 0.726 0.818 0.227 CB 1.367 23 residues pruned to eliminate duplicates Z: 17 32.695 2.149 1.055 0.884 0.938 0.375 CB 1.427 17 residues pruned to eliminate duplicates Z: 15 11.052 1.846 0.776 0.622 0.714 0.429 CB 1.124 15 residues pruned to eliminate duplicates Z: 17 6.617 1.856 0.861 0.531 0.438 0.312 CB 1.062 17 residues pruned to eliminate duplicates 298 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 8 F: 21 G: 13 H: 19 I: 10 J: 9 K: 12 L: 11 M: 10 N: 21 O: 25 P: 50 Q: 17 R: 19 S: 27 CC for partial structure against native data = 23.29 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.450, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3233 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 620 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 22.414 1.899 0.526 0.868 0.889 0.722 CB 1.500 B: 10 15.540 2.189 0.473 0.904 0.889 0.889 CB 1.288 C: 19 24.832 1.908 0.408 0.905 1.000 0.778 CB 1.551 19 residues pruned to eliminate duplicates D: 11 12.561 1.980 0.259 0.847 0.900 0.600 CB 1.314 E: 7 17.613 2.184 0.567 0.841 1.000 0.833 CB 1.567 7 residues pruned to eliminate duplicates F: 17 25.100 1.975 0.429 0.929 1.000 0.688 CB 1.556 18 residues pruned to eliminate duplicates G: 10 14.659 2.163 0.348 0.864 0.889 0.778 CB 1.382 10 residues pruned to eliminate duplicates H: 10 12.457 2.092 0.052 0.879 1.000 0.778 CB 1.368 10 residues pruned to eliminate duplicates I: 7 16.213 2.145 0.546 0.754 1.000 0.500 CA 1.592 J: 12 16.013 2.095 0.159 0.887 1.000 0.909 CB 1.434 10 residues pruned to eliminate duplicates K: 6 9.377 2.157 0.453 0.799 0.800 0.600 CB 1.288 L: 21 22.818 1.936 0.450 0.879 1.000 0.750 CB 1.317 M: 9 12.522 2.037 0.674 0.705 0.750 0.500 CA 1.437 N: 9 14.174 1.976 0.364 0.779 1.000 0.750 N 1.454 7 residues pruned to eliminate duplicates O: 15 19.245 1.842 0.564 0.731 0.857 0.714 O 1.692 15 residues pruned to eliminate duplicates P: 11 18.477 2.036 0.545 0.852 0.900 0.700 CB 1.527 11 residues pruned to eliminate duplicates Q: 19 21.318 1.993 0.425 0.871 0.944 0.667 CB 1.367 19 residues pruned to eliminate duplicates R: 19 23.165 1.841 0.391 0.913 1.000 0.667 CB 1.509 19 residues pruned to eliminate duplicates S: 10 15.509 1.988 0.409 0.784 0.889 0.778 CB 1.618 T: 10 15.783 1.778 0.625 0.823 1.000 0.889 CA 1.377 U: 17 23.626 2.001 0.516 0.888 1.000 0.625 CB 1.403 V: 12 17.195 2.052 0.723 0.745 0.818 0.455 CB 1.439 11 residues pruned to eliminate duplicates W: 11 17.296 1.902 0.980 0.773 1.000 0.700 CB 1.141 11 residues pruned to eliminate duplicates X: 12 17.393 1.972 0.454 0.888 1.000 0.727 CB 1.317 12 residues pruned to eliminate duplicates Y: 7 7.473 1.775 0.166 0.856 0.833 0.833 CA 1.304 7 residues pruned to eliminate duplicates Z: 18 20.766 1.960 0.712 0.849 0.882 0.588 CB 1.260 18 residues pruned to eliminate duplicates Z: 13 15.781 1.929 0.292 0.912 1.000 0.750 CB 1.295 13 residues pruned to eliminate duplicates Z: 6 5.141 1.628 0.262 0.797 0.800 0.800 N 1.078 Z: 17 16.464 2.063 0.111 0.897 1.000 0.875 CB 1.286 17 residues pruned to eliminate duplicates Z: 9 5.411 1.856 0.268 0.256 1.000 0.375 CB 1.075 Z: 9 18.673 2.028 0.759 0.888 0.875 0.500 CB 1.524 9 residues pruned to eliminate duplicates Z: 10 17.799 2.265 0.335 0.868 1.000 0.889 CB 1.435 11 residues pruned to eliminate duplicates Z: 11 18.382 1.910 0.553 0.825 1.000 0.800 CA 1.479 10 residues pruned to eliminate duplicates Z: 6 6.659 1.582 0.359 0.766 1.000 0.600 CA 1.094 6 residues pruned to eliminate duplicates Z: 17 21.900 2.097 0.444 0.906 1.000 0.688 CB 1.286 18 residues pruned to eliminate duplicates Z: 17 15.206 1.914 0.334 0.834 0.812 0.500 CB 1.374 17 residues pruned to eliminate duplicates Z: 21 18.525 1.813 0.831 0.682 0.800 0.400 CA 1.319 9 residues pruned to eliminate duplicates Z: 13 16.383 2.034 0.446 0.790 0.917 0.833 CB 1.360 13 residues pruned to eliminate duplicates Z: 9 19.966 2.075 1.219 0.906 1.000 0.750 CB 1.090 9 residues pruned to eliminate duplicates Z: 20 28.613 1.975 0.687 0.893 0.947 0.526 CB 1.493 20 residues pruned to eliminate duplicates Z: 11 11.824 1.850 0.447 0.699 0.800 0.400 CA 1.455 11 residues pruned to eliminate duplicates Z: 15 14.745 1.770 0.479 0.797 0.786 0.714 O 1.478 15 residues pruned to eliminate duplicates Z: 9 8.017 1.903 0.156 0.724 0.750 0.625 N 1.402 9 residues pruned to eliminate duplicates Z: 10 9.971 1.843 0.524 0.704 0.667 0.556 CB 1.474 9 residues pruned to eliminate duplicates Z: 11 11.342 1.755 0.247 0.816 0.900 0.800 CA 1.385 11 residues pruned to eliminate duplicates Z: 6 2.473 1.338 0.306 0.299 0.800 0.400 N 0.990 Z: 8 8.712 1.771 0.814 0.691 0.714 0.571 CB 1.205 8 residues pruned to eliminate duplicates Z: 15 9.738 1.663 0.250 0.838 0.929 0.714 CB 1.007 15 residues pruned to eliminate duplicates Z: 17 24.273 1.942 0.699 0.894 0.938 0.562 N 1.407 16 residues pruned to eliminate duplicates Z: 8 9.503 1.892 0.645 0.684 0.714 0.571 CB 1.365 8 residues pruned to eliminate duplicates Z: 17 26.393 1.857 0.791 0.868 1.000 0.375 CB 1.451 17 residues pruned to eliminate duplicates Z: 8 8.799 1.800 0.531 0.725 0.857 0.714 CA 1.149 8 residues pruned to eliminate duplicates Z: 8 5.238 1.751 0.019 0.434 0.857 0.429 CA 1.385 Z: 9 5.681 1.714 0.126 0.475 0.750 0.250 CA 1.423 9 residues pruned to eliminate duplicates Z: 16 13.529 1.861 0.424 0.768 0.800 0.467 CB 1.300 16 residues pruned to eliminate duplicates Z: 12 14.300 1.869 0.368 0.797 1.000 0.545 CA 1.300 12 residues pruned to eliminate duplicates Z: 9 21.311 2.079 0.727 0.828 1.000 0.625 CA 1.579 9 residues pruned to eliminate duplicates Z: 9 6.017 1.825 0.300 0.737 0.625 0.500 N 1.160 9 residues pruned to eliminate duplicates Z: 10 11.414 2.157 0.207 0.859 0.778 0.444 CB 1.383 10 residues pruned to eliminate duplicates Z: 8 7.529 1.715 0.834 0.678 0.857 0.571 CB 0.896 Z: 15 10.419 1.541 0.403 0.733 0.857 0.714 CB 1.219 15 residues pruned to eliminate duplicates Z: 6 2.334 1.783 0.069 0.723 1.000 0.800 CB 0.448 Z: 17 22.958 1.895 0.781 0.840 0.875 0.375 CB 1.451 17 residues pruned to eliminate duplicates Z: 17 25.521 1.998 0.406 0.906 1.000 0.625 CB 1.615 17 residues pruned to eliminate duplicates Z: 11 8.875 1.590 0.613 0.527 0.900 0.400 CB 1.184 11 residues pruned to eliminate duplicates Z: 8 4.382 1.698 0.474 0.355 0.714 0.571 CB 1.083 Z: 21 21.238 1.873 0.405 0.871 1.000 0.600 CB 1.316 21 residues pruned to eliminate duplicates Z: 18 19.927 1.832 0.353 0.860 0.941 0.824 CA 1.523 19 residues pruned to eliminate duplicates Z: 9 3.190 1.988 0.297 0.357 0.500 0.375 CB 1.021 5 residues pruned to eliminate duplicates Z: 9 9.059 1.563 0.473 0.813 1.000 0.625 CB 1.059 Z: 14 13.336 2.085 0.023 0.926 1.000 0.923 CB 1.216 14 residues pruned to eliminate duplicates Z: 13 20.430 2.003 0.498 0.935 1.000 0.917 CA 1.370 14 residues pruned to eliminate duplicates Z: 16 22.958 1.987 0.692 0.861 0.867 0.533 CB 1.495 16 residues pruned to eliminate duplicates Z: 19 12.459 1.539 0.689 0.709 0.944 0.667 CB 0.990 18 residues pruned to eliminate duplicates Z: 8 9.319 1.630 0.637 0.768 1.000 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 6 4.356 1.931 0.469 0.470 0.600 0.600 CB 1.180 Z: 17 23.776 1.963 0.817 0.811 0.875 0.625 CA 1.453 30 residues pruned to eliminate duplicates Z: 8 10.701 1.784 0.346 0.797 1.000 0.571 CB 1.298 6 1.770 1.407 0.834 0.492 0.600 0.600 CB 0.515 ? Z: 16 26.686 1.953 0.849 0.857 1.000 0.400 CB 1.407 16 residues pruned to eliminate duplicates Z: 11 5.686 1.592 0.581 0.504 0.700 0.500 CB 1.017 Z: 15 3.985 1.459 0.386 0.355 0.714 0.571 CB 0.863 Z: 6 5.281 1.721 0.492 0.641 0.800 0.800 CB 1.008 Z: 16 4.624 1.817 0.090 0.379 0.667 0.267 CB 1.029 9 residues pruned to eliminate duplicates Z: 20 26.880 1.898 0.892 0.870 0.947 0.368 CB 1.323 20 residues pruned to eliminate duplicates Z: 15 16.188 1.785 0.451 0.853 1.000 0.857 CB 1.235 15 residues pruned to eliminate duplicates Z: 6 4.467 1.630 0.442 0.710 0.800 0.400 CB 0.878 Z: 7 2.643 1.449 0.874 0.316 0.667 0.333 CB 0.730 Z: 7 4.288 1.602 1.010 0.380 0.667 0.667 CB 0.927 Z: 17 24.233 1.960 0.390 0.918 1.000 0.938 CB 1.568 17 residues pruned to eliminate duplicates Z: 8 6.368 1.786 0.179 0.734 0.857 0.571 CB 1.081 9 residues pruned to eliminate duplicates Z: 6 6.103 1.877 0.463 0.437 0.800 0.600 CB 1.325 6 residues pruned to eliminate duplicates Z: 6 5.358 1.505 0.542 0.693 1.000 0.400 CB 0.865 Z: 15 6.217 1.585 0.175 0.508 0.786 0.500 CB 1.127 15 residues pruned to eliminate duplicates Z: 10 12.217 1.893 0.439 0.811 0.889 0.444 CB 1.283 10 residues pruned to eliminate duplicates Z: 9 13.509 1.972 0.529 0.830 0.875 0.500 N 1.362 9 residues pruned to eliminate duplicates Z: 11 15.786 2.155 0.291 0.889 1.000 1.000 CB 1.291 12 residues pruned to eliminate duplicates Z: 10 4.898 1.624 0.186 0.555 0.889 0.667 CB 0.904 Z: 10 14.910 2.055 0.385 0.894 0.889 0.556 N 1.409 10 residues pruned to eliminate duplicates Z: 7 10.979 1.693 0.573 0.823 1.000 0.833 CB 1.272 6 residues pruned to eliminate duplicates Z: 12 18.288 2.072 0.577 0.823 1.000 0.545 CB 1.276 12 residues pruned to eliminate duplicates Z: 8 2.358 1.603 0.456 0.423 0.714 0.429 CB 0.579 Z: 8 7.804 2.085 0.096 0.671 0.857 0.286 CB 1.286 8 residues pruned to eliminate duplicates Z: 7 6.174 1.483 0.457 0.803 0.833 0.667 CA 1.074 7 residues pruned to eliminate duplicates Z: 13 17.335 1.781 0.834 0.814 0.917 0.667 CA 1.272 13 residues pruned to eliminate duplicates Z: 6 4.010 1.822 0.748 0.762 0.600 0.400 CB 0.744 Z: 13 10.359 1.717 0.310 0.815 0.833 0.667 CB 1.213 13 residues pruned to eliminate duplicates Z: 6 3.889 1.713 0.895 0.282 1.000 0.600 CB 0.685 Z: 7 11.128 1.973 0.311 0.778 1.000 0.500 CB 1.375 8 residues pruned to eliminate duplicates Z: 8 8.899 1.785 0.363 0.706 0.857 0.714 CA 1.337 Z: 14 18.254 1.922 0.482 0.875 0.923 0.769 CB 1.401 14 residues pruned to eliminate duplicates Z: 10 8.197 1.445 0.525 0.671 0.889 0.444 CA 1.191 9 residues pruned to eliminate duplicates Z: 6 9.248 1.939 0.633 0.562 1.000 0.600 CB 1.230 6 residues pruned to eliminate duplicates Z: 7 5.070 1.755 0.596 0.359 0.833 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 11 10.079 1.711 0.649 0.463 0.800 0.700 N 1.467 8 residues pruned to eliminate duplicates Z: 20 29.918 1.955 0.998 0.881 1.000 0.526 CB 1.272 21 residues pruned to eliminate duplicates Z: 17 10.483 2.001 -0.050 0.797 0.938 0.812 CB 1.134 17 residues pruned to eliminate duplicates Z: 13 7.096 1.547 0.570 0.718 0.750 0.500 CB 0.923 9 residues pruned to eliminate duplicates Z: 12 14.401 1.768 0.558 0.825 0.909 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 10 19.849 2.018 0.728 0.824 0.889 0.556 CA 1.612 10 residues pruned to eliminate duplicates Z: 11 6.735 1.673 0.259 0.597 0.700 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 8 12.679 1.777 0.504 0.839 1.000 0.714 CA 1.339 8 residues pruned to eliminate duplicates Z: 9 3.009 1.536 0.546 0.219 0.625 0.375 CB 0.997 Z: 9 5.112 1.542 0.541 0.257 0.875 0.250 CA 1.148 8 residues pruned to eliminate duplicates 6 1.287 1.376 0.034 0.293 0.600 0.400 CB 0.849 ? Z: 10 13.937 1.775 0.492 0.738 1.000 0.667 CA 1.416 10 residues pruned to eliminate duplicates Z: 16 15.951 2.165 0.243 0.808 0.800 0.533 CB 1.462 16 residues pruned to eliminate duplicates Z: 8 5.506 1.490 0.792 0.759 0.714 0.429 CA 0.867 8 residues pruned to eliminate duplicates Z: 17 20.843 1.849 0.793 0.867 0.875 0.500 N 1.313 17 residues pruned to eliminate duplicates Z: 12 4.462 1.638 0.375 0.221 0.636 0.182 CB 1.303 Z: 8 7.528 1.723 0.342 0.841 0.857 0.571 CB 1.071 8 residues pruned to eliminate duplicates Z: 11 14.161 2.056 0.192 0.782 1.000 0.900 CB 1.425 11 residues pruned to eliminate duplicates Z: 6 4.437 1.711 0.994 0.490 0.800 0.600 CB 0.734 6 residues pruned to eliminate duplicates Z: 8 4.006 1.701 0.625 0.071 0.714 0.429 CA 1.342 Z: 6 5.321 1.459 1.095 0.567 0.800 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 14 8.054 1.365 0.192 0.760 0.923 0.769 CB 1.181 9 residues pruned to eliminate duplicates Z: 7 4.141 1.419 0.605 0.398 0.833 0.333 CB 0.992 Z: 11 16.210 1.781 0.675 0.881 1.000 0.600 CB 1.244 11 residues pruned to eliminate duplicates Z: 6 4.532 1.525 0.515 0.747 1.000 0.800 CA 0.703 5 residues pruned to eliminate duplicates Z: 8 4.397 1.745 0.256 0.312 0.857 0.429 CB 1.089 6 1.512 1.345 0.027 0.370 0.600 0.400 N 0.937 ? Z: 13 16.868 1.887 0.749 0.846 1.000 0.667 CB 1.096 13 residues pruned to eliminate duplicates Z: 9 2.485 1.640 0.228 0.283 0.625 0.375 CB 0.891 Z: 6 2.449 1.823 -0.018 0.296 0.600 0.600 CB 1.281 6 residues pruned to eliminate duplicates Z: 6 3.288 1.488 0.230 0.315 0.800 0.400 CB 1.232 Z: 20 12.962 1.899 0.201 0.726 0.895 0.684 CB 1.189 20 residues pruned to eliminate duplicates Z: 10 3.729 1.379 0.435 0.228 0.889 0.333 CB 0.971 Z: 9 3.655 1.512 0.367 0.274 0.875 0.375 N 0.923 Z: 16 4.387 1.501 0.471 0.281 0.600 0.333 N 1.095 Z: 6 4.967 1.475 0.896 0.388 0.800 0.600 CA 1.118 Z: 15 14.341 1.741 0.541 0.825 0.929 0.714 CB 1.161 15 residues pruned to eliminate duplicates Z: 7 4.571 1.434 0.557 0.586 0.667 0.167 CB 1.153 Z: 11 15.996 1.918 0.288 0.833 1.000 0.800 CA 1.537 11 residues pruned to eliminate duplicates Z: 11 14.356 1.788 1.193 0.753 0.900 0.300 CB 1.026 11 residues pruned to eliminate duplicates Z: 9 2.588 1.373 0.133 0.470 0.875 0.250 N 0.693 Z: 6 5.614 1.734 0.324 0.721 1.000 0.400 CB 0.896 6 residues pruned to eliminate duplicates Z: 8 8.481 1.693 0.623 0.721 0.714 0.429 CB 1.338 7 residues pruned to eliminate duplicates Z: 11 15.836 2.028 0.299 0.846 0.900 0.800 CB 1.569 11 residues pruned to eliminate duplicates Z: 12 7.241 1.738 0.300 0.491 0.818 0.273 CB 1.192 9 residues pruned to eliminate duplicates Z: 14 20.415 2.004 0.553 0.895 0.923 0.923 CB 1.414 14 residues pruned to eliminate duplicates Z: 11 2.046 1.454 0.036 0.224 0.700 0.500 CB 0.847 Z: 9 3.064 1.238 0.414 0.185 0.875 0.500 N 1.032 Z: 17 4.784 1.439 0.348 0.311 0.812 0.438 CB 0.936 Z: 12 18.645 2.001 0.642 0.807 1.000 0.545 CB 1.309 12 residues pruned to eliminate duplicates Z: 7 5.268 1.530 0.743 0.524 0.833 0.667 CB 0.946 Z: 6 3.390 1.440 0.329 0.696 0.800 0.400 CB 0.827 8 1.707 1.420 -0.171 0.213 1.000 0.429 CB 0.769 ? Z: 17 11.385 1.868 0.155 0.630 0.938 0.562 CB 1.246 18 residues pruned to eliminate duplicates Z: 8 3.916 1.450 0.539 0.201 0.857 0.571 CA 1.104 Z: 11 4.916 1.507 0.179 0.415 1.000 0.200 O 0.957 Z: 9 9.411 1.668 0.400 0.553 1.000 0.750 N 1.353 Z: 7 3.859 1.618 0.744 0.411 0.500 0.333 C 1.225 7 residues pruned to eliminate duplicates Z: 10 2.615 1.393 0.206 0.254 0.889 0.222 CB 0.774 Z: 12 21.777 1.935 0.570 0.820 1.000 0.909 CA 1.638 12 residues pruned to eliminate duplicates Z: 10 5.603 1.518 0.231 0.702 0.889 0.667 CA 0.935 10 residues pruned to eliminate duplicates Z: 8 7.960 1.848 0.589 0.580 0.857 0.714 CB 1.107 Z: 6 2.069 1.182 0.368 0.514 0.800 0.600 C 0.706 Z: 6 2.107 1.376 0.242 0.289 0.800 0.600 O 0.873 Z: 12 5.725 1.720 0.422 0.488 0.727 0.364 CB 0.983 12 residues pruned to eliminate duplicates Z: 6 3.837 1.536 0.171 0.822 0.800 0.600 CB 0.902 6 residues pruned to eliminate duplicates Z: 7 4.548 1.401 0.443 0.346 1.000 0.500 N 1.086 7 1.965 1.329 0.148 0.333 0.833 0.500 CB 0.758 ? Z: 10 2.459 1.316 0.287 0.296 0.556 0.222 C 1.095 Z: 8 5.361 1.698 0.823 0.337 0.714 0.714 CB 1.095 Z: 15 5.679 1.548 0.218 0.574 0.857 0.500 CB 0.875 13 residues pruned to eliminate duplicates Z: 7 8.352 2.011 0.559 0.489 1.000 0.500 CB 1.100 8 residues pruned to eliminate duplicates Z: 13 17.246 1.865 0.458 0.894 1.000 0.750 CB 1.314 14 residues pruned to eliminate duplicates Z: 7 4.611 1.334 0.333 0.408 1.000 0.667 O 1.166 Z: 9 15.121 1.965 0.518 0.742 1.000 0.750 N 1.443 8 residues pruned to eliminate duplicates Z: 8 5.407 1.500 0.998 0.347 0.857 0.429 CB 0.939 6 residues pruned to eliminate duplicates Z: 6 5.120 1.501 0.591 0.774 1.000 0.600 N 0.753 Z: 9 15.789 2.244 0.060 0.887 1.000 0.750 CB 1.691 9 residues pruned to eliminate duplicates Z: 7 6.635 1.458 0.727 0.528 1.000 0.500 CB 1.047 Z: 7 4.943 1.336 0.113 0.801 1.000 0.833 O 1.044 Z: 8 7.471 1.621 0.038 0.753 1.000 0.571 O 1.340 7 residues pruned to eliminate duplicates 6 1.275 1.777 0.205 0.213 0.600 0.400 CB 0.623 ? Z: 7 5.461 1.599 0.500 0.363 0.833 0.500 N 1.293 7 residues pruned to eliminate duplicates Z: 6 2.836 1.721 0.407 0.299 0.600 0.600 N 1.093 Z: 11 13.109 1.960 0.600 0.576 1.000 0.700 CA 1.229 10 residues pruned to eliminate duplicates Z: 6 2.163 1.293 0.184 0.518 0.800 0.600 N 0.776 Z: 7 10.313 2.067 0.238 0.769 0.833 0.667 CB 1.556 6 residues pruned to eliminate duplicates Z: 7 2.826 1.401 0.087 0.406 0.833 0.333 N 1.004 Using tripeptides from previous cycle as seeds 7 1.392 1.400 0.496 0.353 1.000 0.333 CB 0.318 ? Z: 7 4.123 1.567 0.841 0.634 0.833 0.500 CB 0.617 Z: 7 3.855 1.500 0.550 0.355 0.833 0.333 CB 0.950 6 residues pruned to eliminate duplicates Z: 7 4.424 1.385 0.060 0.739 0.833 0.667 N 1.191 7 residues pruned to eliminate duplicates Z: 14 7.807 1.613 0.555 0.499 0.846 0.615 CB 1.021 7 residues pruned to eliminate duplicates Z: 11 13.832 1.640 0.573 0.830 1.000 0.900 CA 1.275 11 residues pruned to eliminate duplicates Z: 10 16.038 1.966 0.576 0.697 1.000 0.556 CA 1.441 10 residues pruned to eliminate duplicates Z: 20 15.849 1.878 0.584 0.594 0.842 0.526 CB 1.326 20 residues pruned to eliminate duplicates Z: 17 14.344 1.909 0.521 0.509 0.812 0.375 CB 1.506 17 residues pruned to eliminate duplicates Z: 11 10.745 1.817 0.583 0.556 0.800 0.500 CA 1.398 11 residues pruned to eliminate duplicates Z: 10 15.647 1.910 0.702 0.756 0.889 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 12 14.654 1.832 0.687 0.520 0.909 0.818 CB 1.542 12 residues pruned to eliminate duplicates Z: 11 13.899 1.822 0.415 0.703 1.000 0.600 CA 1.418 11 residues pruned to eliminate duplicates Z: 20 8.506 1.557 0.501 0.431 0.789 0.421 CB 1.136 20 residues pruned to eliminate duplicates Z: 22 13.081 1.797 0.313 0.578 0.905 0.476 CB 1.241 22 residues pruned to eliminate duplicates Z: 12 8.933 1.846 0.206 0.614 0.909 0.545 CB 1.195 12 residues pruned to eliminate duplicates Z: 11 7.532 1.871 0.088 0.639 0.900 0.400 CB 1.141 11 residues pruned to eliminate duplicates Z: 12 6.687 1.822 -0.053 0.478 1.000 0.455 CB 1.195 12 residues pruned to eliminate duplicates Z: 14 7.025 1.805 0.185 0.400 0.846 0.385 CB 1.196 14 residues pruned to eliminate duplicates Z: 10 9.408 1.896 0.138 0.583 1.000 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 8 3.144 1.692 0.017 0.445 0.714 0.429 CB 1.023 8 residues pruned to eliminate duplicates Z: 10 3.932 1.660 -0.136 0.355 0.889 0.556 CB 1.203 10 residues pruned to eliminate duplicates Z: 6 4.580 1.839 -0.019 0.509 0.800 0.600 CB 1.408 6 residues pruned to eliminate duplicates Z: 9 9.068 1.699 0.939 0.462 0.750 0.250 N 1.349 Z: 12 14.470 1.745 0.654 0.711 0.909 0.273 CA 1.373 12 residues pruned to eliminate duplicates Z: 7 9.365 2.339 0.528 0.674 0.500 0.333 CA 1.822 7 residues pruned to eliminate duplicates Z: 10 9.760 2.124 0.380 0.496 0.778 0.333 CA 1.433 10 residues pruned to eliminate duplicates Z: 11 9.638 1.951 0.476 0.472 0.800 0.500 CA 1.361 11 residues pruned to eliminate duplicates Z: 9 17.631 2.058 0.827 0.715 1.000 0.375 CA 1.364 9 residues pruned to eliminate duplicates Z: 10 16.949 1.985 0.486 0.771 1.000 0.556 CA 1.506 10 residues pruned to eliminate duplicates Z: 11 13.964 1.991 0.383 0.684 0.900 0.500 CA 1.505 11 residues pruned to eliminate duplicates Z: 11 19.512 1.935 0.685 0.697 1.000 0.500 N 1.581 11 residues pruned to eliminate duplicates Z: 10 17.177 2.056 0.427 0.745 1.000 0.444 CA 1.568 10 residues pruned to eliminate duplicates Z: 11 5.062 1.735 0.592 0.274 0.700 0.300 CB 1.069 7 residues pruned to eliminate duplicates Z: 6 2.366 1.789 0.326 0.297 0.600 0.400 CA 0.933 6 residues pruned to eliminate duplicates Z: 12 5.716 1.853 0.673 0.248 0.636 0.455 CB 1.168 6 residues pruned to eliminate duplicates Z: 11 11.485 1.796 0.820 0.519 0.900 0.400 CB 1.211 9 residues pruned to eliminate duplicates Z: 11 21.346 2.015 0.610 0.786 1.000 0.500 CA 1.618 19 residues pruned to eliminate duplicates Z: 12 17.217 1.858 0.504 0.811 1.000 0.727 CA 1.417 12 residues pruned to eliminate duplicates Z: 19 15.687 1.955 0.747 0.506 0.889 0.444 CB 1.211 19 residues pruned to eliminate duplicates Z: 18 13.922 2.010 0.428 0.548 0.824 0.412 CB 1.362 18 residues pruned to eliminate duplicates Z: 17 10.311 1.876 0.445 0.409 0.688 0.500 N 1.521 17 residues pruned to eliminate duplicates Z: 10 19.215 2.078 0.926 0.544 0.889 0.556 CB 1.724 10 residues pruned to eliminate duplicates Z: 11 18.562 1.975 0.603 0.832 1.000 0.700 CA 1.392 11 residues pruned to eliminate duplicates Z: 10 11.216 2.026 0.266 0.745 0.778 0.667 CB 1.504 10 residues pruned to eliminate duplicates Z: 14 15.147 2.023 0.363 0.485 0.923 0.615 CA 1.675 14 residues pruned to eliminate duplicates Z: 13 12.293 2.026 0.533 0.428 0.750 0.583 CB 1.641 13 residues pruned to eliminate duplicates Z: 8 8.774 1.942 0.287 0.357 1.000 0.429 CB 1.549 9 residues pruned to eliminate duplicates Z: 6 6.012 1.557 0.815 0.362 1.000 0.200 CB 1.103 6 residues pruned to eliminate duplicates Z: 8 5.810 1.878 0.237 0.170 1.000 0.429 N 1.410 7 residues pruned to eliminate duplicates Z: 9 15.137 1.780 0.674 0.837 1.000 0.750 CA 1.343 23 residues pruned to eliminate duplicates Z: 6 7.701 1.912 0.095 0.679 1.000 0.600 CB 1.394 6 residues pruned to eliminate duplicates Z: 9 12.369 1.874 0.395 0.697 1.000 0.625 CA 1.398 9 residues pruned to eliminate duplicates Z: 6 12.101 1.978 0.438 0.836 1.000 0.600 CA 1.424 6 residues pruned to eliminate duplicates Z: 7 11.309 1.982 0.596 0.712 1.000 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 5.637 1.740 0.650 0.856 0.667 0.500 CA 0.886 7 residues pruned to eliminate duplicates Z: 8 13.160 1.824 0.682 0.831 1.000 0.429 CA 1.218 8 residues pruned to eliminate duplicates Z: 12 17.686 1.933 0.433 0.800 1.000 0.636 CB 1.481 11 residues pruned to eliminate duplicates Z: 10 16.160 2.095 0.525 0.877 0.889 0.889 CB 1.378 10 residues pruned to eliminate duplicates Z: 10 14.140 2.109 0.105 0.860 1.000 0.889 CB 1.488 10 residues pruned to eliminate duplicates Z: 11 19.567 2.085 0.416 0.831 1.000 0.800 CB 1.574 12 residues pruned to eliminate duplicates Z: 11 15.946 2.007 0.425 0.853 0.900 0.700 CB 1.447 11 residues pruned to eliminate duplicates Z: 12 15.531 1.917 0.373 0.750 0.909 0.636 CA 1.566 12 residues pruned to eliminate duplicates Z: 11 15.432 2.074 0.396 0.711 0.900 0.800 CB 1.546 11 residues pruned to eliminate duplicates Z: 11 15.822 2.104 0.258 0.846 1.000 0.600 CB 1.405 11 residues pruned to eliminate duplicates Z: 11 16.983 2.070 0.433 0.859 1.000 0.700 CB 1.332 11 residues pruned to eliminate duplicates Z: 11 17.368 2.090 0.376 0.861 1.000 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 8 11.225 1.955 0.558 0.478 1.000 0.714 CB 1.424 8 residues pruned to eliminate duplicates Z: 8 8.713 1.596 0.395 0.736 1.000 0.286 CA 1.197 8 residues pruned to eliminate duplicates Z: 11 8.763 1.732 0.405 0.508 0.900 0.200 CB 1.255 20 residues pruned to eliminate duplicates Z: 7 5.478 1.786 0.410 0.719 0.667 0.167 CA 1.093 13 residues pruned to eliminate duplicates Z: 11 8.501 1.733 0.551 0.490 0.800 0.300 CB 1.263 11 residues pruned to eliminate duplicates Z: 7 5.215 1.659 0.652 0.561 0.667 0.500 CA 1.099 7 residues pruned to eliminate duplicates Z: 6 8.139 1.518 0.820 0.788 1.000 0.600 CA 1.023 6 residues pruned to eliminate duplicates Z: 11 8.260 1.735 0.759 0.681 0.700 0.400 CB 1.035 11 residues pruned to eliminate duplicates Z: 9 5.405 1.711 0.439 0.359 0.625 0.250 O 1.444 8 residues pruned to eliminate duplicates Z: 9 8.133 1.888 0.355 0.458 0.750 0.375 O 1.563 9 residues pruned to eliminate duplicates Z: 9 8.177 1.883 -0.026 0.582 1.000 0.500 CA 1.456 10 residues pruned to eliminate duplicates Z: 14 6.454 1.686 0.078 0.397 0.846 0.385 CA 1.297 14 residues pruned to eliminate duplicates Z: 11 7.837 1.817 0.291 0.593 0.800 0.500 CA 1.208 11 residues pruned to eliminate duplicates Z: 11 8.359 1.793 0.379 0.615 0.800 0.600 CB 1.198 11 residues pruned to eliminate duplicates Z: 9 12.089 1.859 0.458 0.729 0.875 0.500 CB 1.466 14 residues pruned to eliminate duplicates Z: 9 7.521 1.554 0.311 0.776 0.875 0.125 CB 1.168 9 residues pruned to eliminate duplicates Z: 13 12.109 1.945 0.460 0.606 0.833 0.583 N 1.335 13 residues pruned to eliminate duplicates Z: 15 15.509 1.961 0.416 0.576 0.857 0.643 CA 1.617 15 residues pruned to eliminate duplicates Z: 18 12.193 1.798 0.700 0.588 0.765 0.294 CB 1.162 18 residues pruned to eliminate duplicates Z: 14 14.335 1.976 0.518 0.677 0.769 0.615 N 1.464 14 residues pruned to eliminate duplicates Z: 13 14.281 1.910 0.661 0.668 0.750 0.417 CB 1.483 13 residues pruned to eliminate duplicates Z: 15 14.483 1.900 0.711 0.598 0.714 0.357 N 1.518 15 residues pruned to eliminate duplicates Z: 12 13.868 1.918 0.794 0.683 0.818 0.273 CB 1.255 12 residues pruned to eliminate duplicates Z: 12 16.042 1.926 1.164 0.807 0.818 0.455 N 1.085 12 residues pruned to eliminate duplicates Z: 10 14.520 1.936 0.737 0.756 0.889 0.444 CB 1.289 10 residues pruned to eliminate duplicates Z: 15 28.585 2.063 0.797 0.910 0.929 0.500 CB 1.573 17 residues pruned to eliminate duplicates Z: 16 26.051 2.021 0.485 0.904 1.000 0.667 CB 1.596 16 residues pruned to eliminate duplicates Z: 21 20.707 1.904 0.462 0.814 0.950 0.650 N 1.332 18 residues pruned to eliminate duplicates Z: 15 26.881 2.024 0.659 0.896 1.000 0.571 N 1.533 15 residues pruned to eliminate duplicates Z: 12 7.010 1.776 0.129 0.394 0.818 0.455 N 1.441 12 residues pruned to eliminate duplicates Z: 19 16.440 1.824 0.409 0.860 0.889 0.500 CB 1.247 19 residues pruned to eliminate duplicates Z: 14 10.877 1.896 0.395 0.610 0.769 0.692 N 1.335 15 residues pruned to eliminate duplicates Z: 12 19.173 1.903 0.731 0.888 0.909 0.545 CB 1.391 12 residues pruned to eliminate duplicates Z: 15 8.663 1.692 0.248 0.530 0.786 0.500 CB 1.355 7 residues pruned to eliminate duplicates Z: 8 10.353 2.076 0.241 0.738 0.857 0.571 CB 1.431 8 residues pruned to eliminate duplicates Z: 13 15.459 1.951 0.546 0.805 0.917 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 13 14.847 2.009 0.400 0.790 0.833 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 13 20.816 2.110 0.604 0.679 1.000 0.417 CB 1.507 12 residues pruned to eliminate duplicates Z: 13 18.823 1.999 0.688 0.788 1.000 0.333 CB 1.250 13 residues pruned to eliminate duplicates Z: 12 19.328 2.135 0.561 0.739 1.000 0.636 CB 1.412 13 residues pruned to eliminate duplicates Z: 11 20.517 2.225 0.569 0.807 1.000 0.500 CB 1.422 11 residues pruned to eliminate duplicates Z: 22 12.738 1.828 0.509 0.451 0.857 0.333 CB 1.236 22 residues pruned to eliminate duplicates Z: 12 18.862 2.173 0.430 0.743 1.000 0.636 CB 1.472 12 residues pruned to eliminate duplicates Z: 14 18.248 1.997 0.729 0.663 0.923 0.385 N 1.366 14 residues pruned to eliminate duplicates Z: 13 19.638 2.096 0.630 0.688 1.000 0.583 CB 1.397 13 residues pruned to eliminate duplicates Z: 15 12.814 1.909 0.434 0.596 0.857 0.429 CB 1.331 13 residues pruned to eliminate duplicates Z: 6 5.010 1.582 0.362 0.458 1.000 1.000 CA 1.085 Z: 13 8.255 1.623 0.601 0.485 0.833 0.333 CB 1.118 Z: 9 9.129 1.669 0.371 0.677 0.875 0.375 CB 1.370 10 residues pruned to eliminate duplicates Z: 7 8.540 1.917 0.472 0.607 0.667 0.333 CB 1.675 7 residues pruned to eliminate duplicates Z: 8 7.862 1.712 0.531 0.587 0.857 0.571 CB 1.217 8 residues pruned to eliminate duplicates Z: 20 9.580 1.753 0.629 0.386 0.632 0.211 N 1.376 32 residues pruned to eliminate duplicates Z: 7 5.462 1.805 0.504 0.437 0.667 0.333 CB 1.315 7 residues pruned to eliminate duplicates Z: 21 7.239 1.711 0.142 0.252 0.750 0.250 N 1.469 21 residues pruned to eliminate duplicates Z: 10 4.396 1.629 0.152 0.248 1.000 0.333 CB 1.043 10 residues pruned to eliminate duplicates Z: 11 7.137 1.703 0.060 0.469 1.000 0.500 CB 1.291 11 residues pruned to eliminate duplicates Z: 12 6.070 1.685 0.146 0.380 0.909 0.364 CB 1.185 12 residues pruned to eliminate duplicates Z: 12 6.345 1.760 0.264 0.465 0.727 0.455 CB 1.225 12 residues pruned to eliminate duplicates Z: 14 5.869 1.667 0.194 0.471 0.769 0.538 CB 1.095 14 residues pruned to eliminate duplicates Z: 15 7.805 1.735 0.212 0.357 0.857 0.500 CB 1.349 15 residues pruned to eliminate duplicates Z: 10 4.889 1.647 -0.094 0.431 1.000 0.889 CB 1.174 10 residues pruned to eliminate duplicates Z: 15 5.888 1.746 0.111 0.271 0.857 0.643 CB 1.227 15 residues pruned to eliminate duplicates Z: 13 4.799 1.713 0.197 0.311 0.750 0.417 CB 1.111 13 residues pruned to eliminate duplicates Z: 13 4.963 1.494 0.292 0.314 0.917 0.500 CB 0.995 13 residues pruned to eliminate duplicates Z: 12 5.677 1.530 0.141 0.378 0.909 0.545 CB 1.228 12 residues pruned to eliminate duplicates Z: 10 5.237 1.725 0.319 0.431 0.778 0.222 CB 1.060 10 residues pruned to eliminate duplicates Z: 8 2.675 1.695 0.288 0.221 0.571 0.143 CB 1.124 8 residues pruned to eliminate duplicates Z: 7 3.450 2.036 0.143 0.522 0.500 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 15 6.274 1.663 0.158 0.498 0.714 0.500 N 1.221 17 residues pruned to eliminate duplicates 6 0.877 1.616 -0.259 0.289 0.600 0.400 CB 0.691 ? Z: 10 11.130 1.626 0.731 0.707 1.000 0.222 N 1.092 10 residues pruned to eliminate duplicates Z: 7 8.685 1.893 0.664 0.488 1.000 0.500 N 1.140 7 residues pruned to eliminate duplicates Z: 10 5.290 1.680 0.704 0.346 0.778 0.444 N 0.937 10 residues pruned to eliminate duplicates Z: 14 7.440 1.541 0.621 0.511 0.923 0.462 N 0.885 20 residues pruned to eliminate duplicates Z: 11 16.316 1.852 0.500 0.839 0.900 0.700 CB 1.541 11 residues pruned to eliminate duplicates Z: 28 11.286 1.822 0.479 0.428 0.778 0.333 CB 1.117 29 residues pruned to eliminate duplicates Z: 13 15.041 1.766 0.522 0.843 0.917 0.583 CB 1.311 13 residues pruned to eliminate duplicates Z: 18 12.420 1.773 0.795 0.508 0.824 0.235 CB 1.140 18 residues pruned to eliminate duplicates Z: 13 11.544 1.849 0.630 0.569 0.833 0.250 CB 1.241 13 residues pruned to eliminate duplicates Z: 16 20.892 1.949 0.822 0.815 0.800 0.400 CA 1.443 16 residues pruned to eliminate duplicates Z: 11 10.866 1.880 0.692 0.574 0.800 0.500 CA 1.256 11 residues pruned to eliminate duplicates Z: 18 15.819 1.845 0.640 0.755 0.765 0.353 CB 1.321 18 residues pruned to eliminate duplicates Z: 19 17.564 1.931 0.809 0.649 0.778 0.389 CB 1.326 19 residues pruned to eliminate duplicates Z: 21 17.072 1.871 0.635 0.599 0.800 0.350 CB 1.419 21 residues pruned to eliminate duplicates Z: 11 16.780 2.006 0.887 0.658 0.800 0.400 CA 1.513 11 residues pruned to eliminate duplicates Z: 20 18.882 1.844 0.709 0.626 0.842 0.263 CB 1.450 20 residues pruned to eliminate duplicates 6 1.679 1.532 -0.064 0.133 0.800 0.400 CB 1.035 ? Z: 8 2.468 1.508 0.373 0.192 0.571 0.000 CB 1.140 Z: 6 3.044 1.533 0.388 0.267 0.800 0.600 CB 1.042 6 residues pruned to eliminate duplicates Z: 8 6.831 1.806 0.843 0.410 0.714 0.429 CB 1.193 8 residues pruned to eliminate duplicates Z: 12 18.481 1.896 0.524 0.896 0.909 0.455 N 1.518 12 residues pruned to eliminate duplicates Z: 14 10.955 1.693 0.412 0.498 1.000 0.385 CA 1.274 14 residues pruned to eliminate duplicates Z: 13 19.193 2.073 0.756 0.784 0.917 0.667 CB 1.293 13 residues pruned to eliminate duplicates Z: 13 14.475 1.930 0.800 0.595 0.833 0.333 CB 1.318 13 residues pruned to eliminate duplicates Z: 20 26.721 2.030 0.646 0.830 0.947 0.737 CB 1.456 33 residues pruned to eliminate duplicates Z: 20 22.028 1.928 0.688 0.865 0.842 0.474 CB 1.351 20 residues pruned to eliminate duplicates Z: 19 30.139 2.045 0.811 0.895 1.000 0.667 CB 1.375 19 residues pruned to eliminate duplicates Z: 16 27.120 2.069 0.729 0.899 0.933 0.533 CB 1.499 16 residues pruned to eliminate duplicates Z: 15 26.765 2.132 1.113 0.801 0.857 0.357 CB 1.423 15 residues pruned to eliminate duplicates Z: 17 22.953 2.030 0.868 0.801 0.938 0.250 CB 1.240 16 residues pruned to eliminate duplicates Z: 21 31.124 1.974 1.063 0.840 0.900 0.350 CB 1.417 20 residues pruned to eliminate duplicates Z: 11 12.100 1.932 1.041 0.719 0.700 0.300 CB 1.137 11 residues pruned to eliminate duplicates Z: 20 28.432 1.984 1.003 0.836 0.895 0.368 CB 1.372 21 residues pruned to eliminate duplicates Z: 10 22.255 2.009 1.136 0.813 1.000 0.556 CB 1.317 10 residues pruned to eliminate duplicates Z: 9 12.348 2.008 1.064 0.735 0.625 0.375 CB 1.365 9 residues pruned to eliminate duplicates Z: 12 12.855 1.851 1.247 0.754 0.818 0.364 CB 0.908 12 residues pruned to eliminate duplicates Z: 20 18.885 1.926 0.793 0.769 0.842 0.316 CB 1.174 20 residues pruned to eliminate duplicates Z: 20 16.474 2.015 0.358 0.665 0.895 0.684 CB 1.326 20 residues pruned to eliminate duplicates Z: 17 7.084 1.728 0.523 0.226 0.812 0.250 CB 1.141 12 residues pruned to eliminate duplicates Z: 20 15.570 1.993 0.098 0.748 0.947 0.737 CB 1.381 20 residues pruned to eliminate duplicates Z: 19 13.754 1.876 0.353 0.581 0.944 0.611 CB 1.251 19 residues pruned to eliminate duplicates Z: 16 15.383 2.063 0.060 0.878 0.933 0.933 CB 1.412 16 residues pruned to eliminate duplicates Z: 19 13.855 2.059 0.087 0.686 0.889 0.722 CB 1.384 19 residues pruned to eliminate duplicates Z: 8 9.883 2.082 0.419 0.578 0.857 0.714 CB 1.368 8 residues pruned to eliminate duplicates Z: 19 13.210 2.085 -0.009 0.688 0.833 0.667 CB 1.523 19 residues pruned to eliminate duplicates Z: 19 17.731 2.065 0.230 0.724 0.944 0.556 CB 1.423 19 residues pruned to eliminate duplicates Z: 16 14.573 2.087 0.242 0.531 0.933 0.667 CB 1.508 16 residues pruned to eliminate duplicates Z: 23 15.477 1.945 0.473 0.585 0.773 0.545 CB 1.374 23 residues pruned to eliminate duplicates Z: 19 21.726 2.066 0.692 0.717 0.889 0.611 CB 1.354 19 residues pruned to eliminate duplicates Z: 18 20.777 2.091 0.600 0.720 0.882 0.471 CB 1.399 18 residues pruned to eliminate duplicates Z: 18 18.777 2.068 0.617 0.730 0.882 0.412 CB 1.255 18 residues pruned to eliminate duplicates Z: 18 23.724 2.112 0.736 0.728 0.882 0.471 CB 1.448 19 residues pruned to eliminate duplicates Z: 17 22.239 2.089 0.684 0.853 0.938 0.438 CB 1.246 16 residues pruned to eliminate duplicates Z: 17 24.897 1.982 0.903 0.859 0.875 0.438 N 1.388 18 residues pruned to eliminate duplicates Z: 17 25.046 2.066 0.830 0.816 0.875 0.500 CB 1.438 16 residues pruned to eliminate duplicates Z: 17 28.421 2.089 0.865 0.875 0.938 0.375 CB 1.414 23 residues pruned to eliminate duplicates 276 residues left after pruning, divided into chains as follows: A: 10 B: 20 C: 7 D: 6 E: 11 F: 9 G: 21 H: 6 I: 10 J: 11 K: 11 L: 9 M: 25 N: 15 O: 52 P: 8 Q: 20 R: 17 S: 8 CC for partial structure against native data = 22.80 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.452, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.574, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3271 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 631 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 24.172 1.908 0.525 0.863 0.938 0.688 N 1.626 B: 11 18.109 2.042 0.498 0.881 1.000 0.700 CB 1.355 C: 6 6.110 1.808 0.334 0.548 0.800 0.600 CB 1.351 D: 8 7.216 1.888 0.067 0.751 1.000 0.571 N 1.081 E: 10 13.447 2.106 0.406 0.818 0.889 0.778 CB 1.292 10 residues pruned to eliminate duplicates F: 10 20.438 2.133 0.654 0.903 1.000 0.889 CB 1.377 10 residues pruned to eliminate duplicates G: 11 11.775 2.015 0.132 0.753 0.900 0.600 CB 1.447 H: 10 19.962 2.169 0.481 0.863 1.000 0.778 CB 1.519 10 residues pruned to eliminate duplicates I: 12 12.089 2.040 0.560 0.770 0.636 0.545 CA 1.417 J: 19 24.471 2.013 0.476 0.888 0.944 0.611 N 1.481 K: 12 18.424 1.999 0.496 0.823 0.909 0.818 N 1.545 11 residues pruned to eliminate duplicates L: 12 16.395 2.031 0.327 0.892 1.000 0.909 CB 1.318 8 residues pruned to eliminate duplicates M: 11 16.849 2.040 0.423 0.828 1.000 0.700 CB 1.382 11 residues pruned to eliminate duplicates N: 12 18.604 2.031 0.378 0.878 1.000 0.818 CA 1.455 12 residues pruned to eliminate duplicates O: 20 20.952 1.914 0.327 0.884 1.000 0.737 CB 1.368 19 residues pruned to eliminate duplicates P: 18 15.746 1.991 0.319 0.833 0.941 0.647 CB 1.159 11 residues pruned to eliminate duplicates Q: 13 11.378 1.761 0.251 0.733 0.833 0.583 CA 1.450 13 residues pruned to eliminate duplicates R: 17 15.725 1.903 0.170 0.849 0.938 0.812 CB 1.396 17 residues pruned to eliminate duplicates S: 11 16.325 2.146 0.265 0.854 0.800 0.600 N 1.755 12 residues pruned to eliminate duplicates T: 9 12.008 1.844 0.526 0.768 0.875 0.625 CB 1.360 U: 15 20.393 1.975 0.382 0.907 0.929 0.929 N 1.528 15 residues pruned to eliminate duplicates V: 12 16.332 1.999 0.524 0.833 1.000 0.545 CA 1.213 12 residues pruned to eliminate duplicates W: 9 13.606 1.716 0.599 0.705 1.000 0.750 CB 1.455 X: 12 17.779 2.078 0.428 0.858 1.000 0.636 CB 1.330 12 residues pruned to eliminate duplicates Y: 20 26.647 1.950 0.593 0.893 0.947 0.526 CB 1.491 20 residues pruned to eliminate duplicates Z: 9 2.419 1.666 0.057 0.183 0.625 0.375 CB 1.138 Z: 11 17.000 1.923 0.563 0.867 0.900 0.600 CB 1.455 Z: 16 15.421 1.877 0.113 0.896 0.867 0.800 CB 1.575 24 residues pruned to eliminate duplicates Z: 9 10.971 1.953 0.427 0.752 0.875 0.625 N 1.270 Z: 16 23.512 1.941 0.654 0.860 1.000 0.533 CA 1.390 11 residues pruned to eliminate duplicates Z: 15 17.742 2.000 0.405 0.849 0.857 0.571 CB 1.459 15 residues pruned to eliminate duplicates Z: 19 26.930 2.045 0.459 0.912 1.000 0.778 CB 1.506 19 residues pruned to eliminate duplicates Z: 9 14.415 1.897 0.573 0.804 1.000 0.750 CB 1.309 Z: 14 4.177 1.446 0.479 0.291 0.769 0.231 CB 0.890 Z: 19 31.430 1.909 0.626 0.907 1.000 0.889 CB 1.695 20 residues pruned to eliminate duplicates Z: 7 10.954 1.841 0.300 0.878 1.000 0.833 CB 1.356 7 residues pruned to eliminate duplicates Z: 9 17.440 1.998 0.643 0.823 0.875 0.750 CA 1.622 8 residues pruned to eliminate duplicates Z: 12 12.099 1.996 0.058 0.842 1.000 0.636 N 1.287 12 residues pruned to eliminate duplicates Z: 20 28.101 1.969 0.792 0.872 0.947 0.737 CB 1.405 19 residues pruned to eliminate duplicates Z: 21 6.585 1.754 0.293 0.219 0.700 0.300 CB 1.290 Z: 19 24.245 1.977 0.369 0.918 1.000 0.778 CB 1.489 19 residues pruned to eliminate duplicates Z: 11 23.918 2.219 0.691 0.874 1.000 0.800 CB 1.466 11 residues pruned to eliminate duplicates Z: 6 2.788 1.525 0.235 0.100 0.800 0.600 N 1.379 Z: 10 3.895 1.952 0.156 0.352 0.556 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 13 16.750 1.995 0.233 0.900 1.000 0.833 CA 1.403 12 residues pruned to eliminate duplicates Z: 19 22.150 1.915 0.264 0.903 1.000 0.833 O 1.538 19 residues pruned to eliminate duplicates Z: 11 14.903 1.985 0.666 0.775 0.900 0.500 CB 1.242 12 residues pruned to eliminate duplicates Z: 18 23.342 1.949 0.442 0.895 0.882 0.765 CB 1.636 18 residues pruned to eliminate duplicates Z: 18 36.557 2.072 0.921 0.905 1.000 0.529 CA 1.586 20 residues pruned to eliminate duplicates Z: 7 2.511 1.362 0.703 0.239 0.667 0.667 CB 0.897 Z: 6 2.337 1.712 0.261 0.467 0.600 0.600 CB 0.835 Z: 7 4.729 1.401 0.584 0.344 1.000 0.333 C 1.031 Z: 6 6.858 1.849 0.312 0.588 0.800 0.600 CB 1.453 Z: 11 17.525 2.118 0.309 0.764 0.900 0.800 N 1.758 11 residues pruned to eliminate duplicates Z: 8 8.449 1.869 0.191 0.859 0.857 0.571 CB 1.232 8 residues pruned to eliminate duplicates Z: 17 25.267 1.968 0.554 0.880 1.000 0.688 CB 1.497 15 residues pruned to eliminate duplicates Z: 7 5.006 1.536 0.270 0.656 0.833 0.667 CB 1.088 6 residues pruned to eliminate duplicates Z: 7 2.381 1.650 0.399 0.700 0.833 0.667 CB 0.421 Z: 9 19.830 2.007 0.580 0.853 1.000 0.875 N 1.634 10 residues pruned to eliminate duplicates Z: 16 19.871 2.128 0.251 0.916 1.000 0.800 CA 1.361 16 residues pruned to eliminate duplicates Z: 6 8.536 1.699 0.452 0.852 1.000 0.800 O 1.144 6 residues pruned to eliminate duplicates Z: 21 15.931 1.927 0.558 0.583 0.800 0.600 CB 1.370 21 residues pruned to eliminate duplicates Z: 12 8.231 1.523 0.719 0.679 0.727 0.273 CA 1.106 12 residues pruned to eliminate duplicates Z: 15 27.272 2.037 0.786 0.883 0.929 0.571 CB 1.560 15 residues pruned to eliminate duplicates Z: 8 10.655 1.897 0.301 0.778 0.857 0.429 CB 1.489 Z: 18 21.857 1.946 0.333 0.905 0.941 0.529 N 1.546 18 residues pruned to eliminate duplicates Z: 12 15.020 1.754 0.519 0.823 1.000 0.727 CA 1.285 9 residues pruned to eliminate duplicates Z: 10 2.998 1.412 0.351 0.162 0.778 0.444 CB 1.017 Z: 19 34.448 2.051 0.992 0.898 1.000 0.444 N 1.422 19 residues pruned to eliminate duplicates Z: 14 16.037 1.754 0.821 0.765 0.923 0.538 CB 1.193 14 residues pruned to eliminate duplicates Z: 8 7.418 1.457 0.670 0.655 0.857 0.286 C 1.164 Z: 10 14.968 2.035 0.124 0.825 1.000 0.889 CB 1.645 10 residues pruned to eliminate duplicates Z: 10 13.613 1.909 0.381 0.774 0.889 0.556 CA 1.520 15 residues pruned to eliminate duplicates Z: 12 17.772 1.883 0.819 0.880 0.818 0.727 CB 1.386 12 residues pruned to eliminate duplicates Z: 8 6.871 1.757 0.677 0.860 1.000 0.571 CB 0.648 Z: 17 25.522 1.976 0.717 0.794 1.000 0.750 CA 1.454 17 residues pruned to eliminate duplicates Z: 16 24.955 2.088 0.509 0.882 1.000 0.800 N 1.480 16 residues pruned to eliminate duplicates Z: 6 7.355 1.744 0.626 0.854 1.000 0.800 CB 0.857 Z: 6 6.910 1.634 0.306 0.807 1.000 0.600 CA 1.108 6 residues pruned to eliminate duplicates Z: 6 7.264 1.844 0.271 0.660 1.000 1.000 N 1.195 6 residues pruned to eliminate duplicates Z: 7 3.229 1.488 0.363 0.607 0.667 0.333 CB 0.880 Z: 6 3.766 1.666 0.212 0.435 0.800 0.600 CB 1.116 Z: 9 6.759 1.664 0.540 0.495 0.875 0.375 CB 1.071 Z: 14 21.771 2.070 0.509 0.891 0.923 0.538 N 1.504 14 residues pruned to eliminate duplicates Z: 8 10.898 1.881 0.237 0.905 1.000 1.000 CB 1.260 8 residues pruned to eliminate duplicates Z: 7 7.326 1.745 0.665 0.800 0.833 0.667 CB 0.950 6 residues pruned to eliminate duplicates Z: 10 5.339 1.973 0.256 0.390 0.667 0.556 CB 1.211 10 residues pruned to eliminate duplicates Z: 9 15.329 1.968 0.653 0.771 0.875 0.625 CB 1.498 9 residues pruned to eliminate duplicates Z: 21 18.332 1.835 0.708 0.677 0.850 0.600 CB 1.308 17 residues pruned to eliminate duplicates Z: 9 9.562 1.710 0.401 0.814 0.875 0.875 CA 1.228 8 residues pruned to eliminate duplicates Z: 9 8.364 1.655 0.416 0.713 0.875 0.625 CA 1.189 11 residues pruned to eliminate duplicates Z: 12 17.948 2.056 0.478 0.853 1.000 0.636 CB 1.316 12 residues pruned to eliminate duplicates Z: 10 17.503 1.953 0.836 0.817 0.889 0.778 CB 1.390 10 residues pruned to eliminate duplicates Z: 9 2.395 1.596 0.034 0.227 0.750 0.375 CB 0.941 Z: 7 6.226 2.069 0.161 0.591 0.833 0.833 CB 1.163 Z: 7 3.681 1.575 0.777 0.392 0.667 0.500 CB 0.903 Z: 6 4.255 1.589 0.369 0.743 0.800 0.600 CB 0.879 Z: 10 11.087 1.640 0.344 0.898 1.000 0.889 CA 1.199 10 residues pruned to eliminate duplicates Z: 6 3.949 1.847 0.173 0.424 0.800 0.600 CB 1.103 Z: 14 7.779 1.631 0.465 0.477 0.769 0.538 CA 1.201 7 residues pruned to eliminate duplicates Z: 19 17.476 1.988 0.095 0.900 0.944 0.889 CB 1.431 18 residues pruned to eliminate duplicates Z: 9 11.083 1.638 0.409 0.782 1.000 0.750 CB 1.325 8 residues pruned to eliminate duplicates Z: 6 5.907 1.815 0.299 0.657 0.800 0.800 CB 1.211 Z: 8 11.464 1.876 0.404 0.812 1.000 0.571 CA 1.253 8 residues pruned to eliminate duplicates Z: 8 11.772 1.802 0.300 0.820 1.000 0.857 CB 1.439 6 0.702 1.090 0.564 0.295 0.600 0.600 CB 0.386 ? Z: 6 2.429 1.591 0.117 0.278 0.800 0.400 N 0.982 Z: 7 13.302 2.064 0.380 0.830 1.000 0.500 CA 1.433 7 residues pruned to eliminate duplicates Z: 6 6.075 1.639 0.274 0.752 1.000 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 13 6.424 1.948 0.433 0.460 0.583 0.417 CB 1.186 13 residues pruned to eliminate duplicates Z: 21 24.531 1.843 0.766 0.873 0.950 0.550 CB 1.293 21 residues pruned to eliminate duplicates Z: 12 21.043 2.090 0.502 0.847 1.000 0.636 CB 1.501 12 residues pruned to eliminate duplicates Z: 10 22.781 2.284 0.574 0.857 1.000 0.889 CB 1.557 10 residues pruned to eliminate duplicates Z: 7 5.361 1.683 0.253 0.801 0.667 0.167 CB 1.196 7 residues pruned to eliminate duplicates Z: 6 3.033 1.616 0.053 0.436 0.800 0.600 CB 1.064 Z: 14 4.221 1.762 0.678 0.156 0.615 0.308 CB 0.981 Z: 10 2.155 1.484 0.479 0.168 0.667 0.444 CB 0.734 Z: 9 6.864 1.600 0.379 0.711 0.875 0.625 CB 1.038 Z: 6 5.605 1.824 0.123 0.659 0.800 0.600 CB 1.320 6 residues pruned to eliminate duplicates Z: 9 4.294 1.786 0.355 0.415 0.875 0.625 CB 0.783 Z: 18 26.955 1.938 1.081 0.798 0.941 0.412 CB 1.327 18 residues pruned to eliminate duplicates Z: 10 15.245 2.029 0.843 0.854 0.778 0.667 CB 1.290 11 residues pruned to eliminate duplicates Z: 8 13.722 1.866 0.485 0.835 1.000 0.571 CB 1.402 8 residues pruned to eliminate duplicates 6 1.483 1.744 0.280 0.272 0.600 0.400 CB 0.641 ? Z: 7 3.850 2.130 0.422 0.502 0.500 0.500 CB 1.036 7 residues pruned to eliminate duplicates Z: 11 19.283 1.974 0.855 0.795 0.900 0.400 CB 1.429 11 residues pruned to eliminate duplicates Z: 7 3.601 1.441 1.018 0.233 0.667 0.333 CB 1.034 Z: 7 9.731 2.076 1.032 0.400 0.833 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 7 12.660 2.048 0.301 0.873 1.000 0.833 CA 1.413 7 residues pruned to eliminate duplicates Z: 6 2.515 1.887 -0.082 0.460 0.800 0.400 CB 0.846 5 residues pruned to eliminate duplicates Z: 6 2.348 1.312 0.073 0.347 1.000 0.600 CB 0.881 Z: 9 3.561 1.616 0.095 0.534 0.750 0.375 CB 0.918 Z: 9 7.733 1.534 0.497 0.782 0.875 0.625 CB 1.061 12 residues pruned to eliminate duplicates Z: 17 18.550 2.015 0.232 0.843 1.000 0.688 CB 1.391 18 residues pruned to eliminate duplicates Z: 10 8.728 1.532 0.556 0.781 1.000 0.667 CA 0.952 9 residues pruned to eliminate duplicates Z: 8 2.432 1.346 0.629 0.248 0.571 0.429 CB 0.980 Z: 19 22.563 1.919 0.252 0.870 1.000 0.889 CA 1.616 19 residues pruned to eliminate duplicates Z: 7 3.689 1.358 0.307 0.717 0.833 0.667 CB 0.837 Z: 17 23.211 1.952 0.742 0.901 1.000 0.938 CB 1.218 17 residues pruned to eliminate duplicates Z: 16 26.574 2.077 0.662 0.911 1.000 0.533 CB 1.409 16 residues pruned to eliminate duplicates Z: 10 9.963 1.685 0.266 0.679 1.000 0.333 CB 1.321 10 residues pruned to eliminate duplicates Z: 10 15.270 1.863 0.817 0.809 0.889 0.556 N 1.292 12 residues pruned to eliminate duplicates Z: 8 9.496 2.026 0.934 0.731 0.857 0.571 CB 0.868 8 residues pruned to eliminate duplicates Z: 14 26.119 2.124 0.736 0.886 0.923 0.615 CB 1.536 14 residues pruned to eliminate duplicates Z: 6 4.629 1.487 0.281 0.574 0.800 0.400 N 1.265 Z: 8 9.156 1.995 0.337 0.582 0.857 0.714 CB 1.399 7 residues pruned to eliminate duplicates Z: 10 11.786 1.958 0.183 0.800 1.000 0.667 CB 1.305 10 residues pruned to eliminate duplicates Z: 7 5.621 1.957 0.176 0.239 1.000 0.667 N 1.348 Z: 12 19.562 2.067 0.516 0.850 1.000 0.909 CB 1.394 12 residues pruned to eliminate duplicates Z: 26 15.715 1.850 0.563 0.580 0.760 0.520 CB 1.324 26 residues pruned to eliminate duplicates Z: 6 4.958 1.603 0.370 0.788 0.800 0.600 N 0.980 5 residues pruned to eliminate duplicates Z: 8 4.117 1.532 0.210 0.362 0.857 0.286 C 1.137 Z: 10 19.623 1.939 0.876 0.766 1.000 0.667 CB 1.421 11 residues pruned to eliminate duplicates Z: 7 6.108 1.491 0.267 0.689 1.000 0.667 CB 1.111 Z: 10 8.458 1.989 0.325 0.579 0.667 0.333 N 1.487 10 residues pruned to eliminate duplicates Z: 6 2.241 1.610 0.485 0.565 0.800 0.800 CB 0.492 7 1.293 1.319 0.975 0.779 1.000 0.500 CB 0.158 ? Z: 6 2.261 1.526 0.669 0.297 0.400 0.400 CB 1.244 Z: 6 2.671 1.310 0.362 0.574 0.800 0.400 CB 0.779 Z: 8 2.916 1.254 0.251 0.343 0.857 0.429 CB 0.972 Z: 7 11.643 1.744 0.638 0.844 0.833 0.833 N 1.486 7 residues pruned to eliminate duplicates Z: 6 6.518 1.879 0.198 0.482 1.000 0.400 N 1.318 6 residues pruned to eliminate duplicates Z: 14 18.613 1.844 0.277 0.924 1.000 0.846 CA 1.540 14 residues pruned to eliminate duplicates 7 1.542 1.569 0.133 0.357 0.667 0.500 CB 0.620 ? Z: 10 4.137 1.727 0.587 0.360 0.889 0.667 CB 0.658 9 residues pruned to eliminate duplicates Z: 14 27.462 1.939 1.176 0.869 1.000 0.462 CB 1.319 14 residues pruned to eliminate duplicates Z: 7 5.696 1.662 0.294 0.506 1.000 0.500 CB 1.075 Z: 18 15.332 1.892 0.240 0.855 0.941 0.882 CB 1.243 18 residues pruned to eliminate duplicates Z: 7 2.333 1.479 0.100 0.317 0.833 0.500 CB 0.860 Z: 12 10.979 1.754 0.259 0.583 1.000 0.364 CB 1.384 12 residues pruned to eliminate duplicates Z: 8 5.013 1.426 0.617 0.678 0.714 0.429 CB 0.977 Z: 14 10.479 1.711 0.254 0.791 0.923 0.692 CB 1.137 8 residues pruned to eliminate duplicates Z: 6 3.463 1.486 0.575 0.299 0.800 0.600 N 1.035 Z: 9 5.045 1.429 0.194 0.532 1.000 0.625 CB 1.012 Z: 13 5.837 1.594 0.543 0.338 0.833 0.417 CB 0.981 Z: 6 3.034 1.315 0.645 0.763 0.800 0.400 N 0.621 Z: 8 8.589 1.974 0.268 0.655 0.857 0.429 CA 1.310 8 residues pruned to eliminate duplicates Z: 6 2.778 1.378 0.326 0.419 0.800 0.600 CB 0.925 Z: 8 9.834 1.675 0.568 0.797 1.000 0.857 CB 1.091 7 residues pruned to eliminate duplicates Z: 8 5.001 1.704 0.087 0.549 0.714 0.571 CB 1.362 7 residues pruned to eliminate duplicates Z: 16 24.029 2.119 0.472 0.819 0.933 0.600 CB 1.616 16 residues pruned to eliminate duplicates Z: 8 3.200 1.647 0.252 0.274 0.714 0.429 N 1.061 Z: 7 2.268 1.448 0.312 0.495 0.833 0.333 CB 0.588 Z: 6 2.381 1.269 0.392 0.504 0.800 0.400 C 0.751 Z: 16 8.648 1.655 0.621 0.482 0.733 0.467 CB 1.156 16 residues pruned to eliminate duplicates Z: 8 2.450 1.561 0.032 0.353 0.857 0.429 CB 0.787 Z: 9 7.361 1.624 0.580 0.477 0.750 0.625 O 1.384 9 residues pruned to eliminate duplicates Z: 8 2.248 1.492 0.141 0.284 0.714 0.714 N 0.892 Z: 9 3.074 1.591 0.503 0.363 0.750 0.500 CB 0.703 Z: 12 13.819 1.752 0.881 0.737 0.818 0.273 CB 1.249 12 residues pruned to eliminate duplicates Z: 8 3.505 1.720 0.043 0.324 0.714 0.429 N 1.254 Z: 16 7.560 1.582 0.601 0.373 0.667 0.533 CB 1.324 5 residues pruned to eliminate duplicates Z: 13 3.546 1.455 0.612 0.226 0.583 0.250 CB 1.030 Z: 11 15.861 1.960 0.997 0.718 0.900 0.800 CB 1.169 11 residues pruned to eliminate duplicates 6 1.405 1.425 -0.179 0.297 0.800 0.800 CA 0.843 ? Z: 8 3.719 1.347 1.120 0.563 0.714 0.571 CB 0.648 6 1.714 1.275 0.268 0.292 0.800 0.600 CB 0.748 ? Z: 17 4.727 1.446 0.424 0.428 0.688 0.375 N 0.900 17 residues pruned to eliminate duplicates Z: 8 5.235 1.634 0.437 0.506 0.714 0.429 C 1.172 Z: 8 9.427 1.845 0.308 0.731 0.857 0.857 CB 1.400 9 residues pruned to eliminate duplicates Z: 6 3.387 1.563 0.588 0.194 0.800 0.200 CB 1.100 Z: 8 10.851 1.920 0.133 0.858 1.000 0.714 CA 1.388 8 residues pruned to eliminate duplicates Z: 10 8.231 1.781 0.077 0.739 0.889 0.778 N 1.299 10 residues pruned to eliminate duplicates Z: 6 2.711 1.425 0.660 0.293 0.600 0.400 CA 1.077 Z: 6 4.391 1.351 0.480 0.451 1.000 0.600 CA 1.033 Z: 8 3.145 1.341 0.769 0.373 0.714 0.429 CB 0.803 Z: 6 6.332 1.596 0.073 0.674 1.000 1.000 N 1.410 6 residues pruned to eliminate duplicates Z: 6 4.667 1.662 0.139 0.449 0.800 0.600 CA 1.451 Z: 6 3.162 1.486 0.480 0.444 0.600 0.200 O 1.135 Z: 9 3.143 1.594 0.091 0.260 0.750 0.250 CA 1.121 Z: 6 3.950 1.685 0.067 0.629 0.800 0.800 CB 1.088 Z: 9 11.982 1.883 0.473 0.605 0.875 0.500 CA 1.579 9 residues pruned to eliminate duplicates Z: 6 5.082 1.683 -0.026 0.677 0.800 0.800 CA 1.472 6 residues pruned to eliminate duplicates Z: 7 3.208 1.194 0.245 0.528 0.833 0.833 N 1.028 Z: 6 5.499 1.873 0.376 0.606 0.600 0.600 CB 1.438 7 residues pruned to eliminate duplicates Z: 8 5.828 1.549 0.735 0.657 0.714 0.286 CB 0.991 14 residues pruned to eliminate duplicates Z: 8 7.304 1.955 0.803 0.348 0.714 0.429 CB 1.292 13 residues pruned to eliminate duplicates Z: 7 3.025 1.446 0.521 0.213 0.833 0.167 CB 0.945 Z: 6 3.490 1.414 0.737 0.355 0.600 0.400 CA 1.238 Z: 9 10.467 1.642 0.498 0.833 1.000 0.875 CB 1.128 5 residues pruned to eliminate duplicates Z: 13 6.158 1.550 0.446 0.436 0.750 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 8 8.349 2.015 0.108 0.664 0.857 0.571 CA 1.417 8 residues pruned to eliminate duplicates Z: 8 6.939 1.588 0.462 0.534 0.857 0.714 CA 1.274 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.906 1.423 0.223 0.478 0.800 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 11 6.847 1.681 0.265 0.438 0.800 0.600 CA 1.357 11 residues pruned to eliminate duplicates Z: 13 8.634 1.675 0.429 0.479 0.750 0.583 CA 1.417 12 residues pruned to eliminate duplicates Z: 10 9.975 1.616 0.273 0.798 1.000 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 11 11.734 1.824 0.668 0.667 0.900 0.400 CB 1.161 11 residues pruned to eliminate duplicates Z: 8 7.632 1.863 0.288 0.442 0.857 0.429 N 1.488 8 residues pruned to eliminate duplicates Z: 10 8.928 1.802 0.381 0.573 0.778 0.444 CA 1.433 10 residues pruned to eliminate duplicates Z: 9 14.208 1.771 0.690 0.715 1.000 1.000 CA 1.382 9 residues pruned to eliminate duplicates Z: 11 12.043 1.804 0.515 0.653 0.900 0.400 CB 1.343 11 residues pruned to eliminate duplicates Z: 13 10.536 1.758 0.453 0.530 0.833 0.333 CB 1.388 13 residues pruned to eliminate duplicates Z: 13 12.368 1.813 0.312 0.671 1.000 0.667 CB 1.281 13 residues pruned to eliminate duplicates Z: 20 10.964 1.826 0.138 0.613 0.895 0.368 CB 1.216 24 residues pruned to eliminate duplicates Z: 7 3.744 1.627 0.322 0.521 0.833 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 11 9.932 1.849 0.251 0.589 1.000 0.400 CB 1.247 12 residues pruned to eliminate duplicates Z: 7 3.806 1.481 0.141 0.397 1.000 0.500 CB 1.025 4 residues pruned to eliminate duplicates Z: 7 4.736 1.451 0.723 0.496 0.833 0.333 CB 0.932 6 residues pruned to eliminate duplicates Z: 6 2.871 1.321 0.734 0.576 0.800 0.600 CB 0.651 5 residues pruned to eliminate duplicates Z: 6 4.784 1.492 0.606 0.441 0.800 0.600 N 1.187 6 1.546 1.406 0.459 0.131 0.600 0.200 N 0.890 ? Z: 10 14.433 1.878 0.775 0.699 0.889 0.222 CA 1.353 10 residues pruned to eliminate duplicates Z: 7 12.245 2.199 0.316 0.758 1.000 0.667 CA 1.373 7 residues pruned to eliminate duplicates Z: 14 8.884 1.826 0.591 0.402 0.769 0.308 CA 1.223 14 residues pruned to eliminate duplicates Z: 7 10.843 2.220 0.361 0.714 0.833 0.167 CB 1.448 7 residues pruned to eliminate duplicates Z: 11 15.564 1.998 0.534 0.683 0.900 0.300 CA 1.508 11 residues pruned to eliminate duplicates Z: 11 19.284 1.964 0.718 0.791 1.000 0.400 CA 1.400 10 residues pruned to eliminate duplicates Z: 10 15.512 1.888 0.499 0.806 0.889 0.556 CA 1.574 10 residues pruned to eliminate duplicates Z: 12 6.055 1.880 0.465 0.282 0.636 0.182 CB 1.332 10 residues pruned to eliminate duplicates Z: 6 6.370 1.599 0.606 0.467 1.000 0.400 N 1.147 6 residues pruned to eliminate duplicates Z: 13 5.962 1.871 0.812 0.354 0.583 0.333 CB 1.019 7 residues pruned to eliminate duplicates 6 1.887 1.421 1.270 0.260 0.600 0.200 CB 0.573 ? Z: 12 14.417 1.938 0.332 0.764 0.909 0.727 CB 1.467 11 residues pruned to eliminate duplicates Z: 11 19.075 1.941 0.714 0.825 1.000 0.500 CA 1.368 11 residues pruned to eliminate duplicates Z: 23 14.618 1.855 0.672 0.510 0.818 0.318 CB 1.215 43 residues pruned to eliminate duplicates Z: 11 16.460 1.774 0.626 0.746 1.000 0.200 CB 1.448 11 residues pruned to eliminate duplicates Z: 17 8.423 1.843 0.676 0.278 0.625 0.375 CA 1.402 17 residues pruned to eliminate duplicates Z: 12 15.619 1.817 0.711 0.744 0.909 0.545 CB 1.340 12 residues pruned to eliminate duplicates Z: 17 11.333 1.833 0.778 0.341 0.812 0.438 CB 1.272 17 residues pruned to eliminate duplicates Z: 13 9.708 1.897 0.730 0.464 0.667 0.250 CA 1.330 13 residues pruned to eliminate duplicates Z: 19 17.630 1.988 0.876 0.527 0.833 0.444 CB 1.302 22 residues pruned to eliminate duplicates Z: 6 2.398 1.558 0.414 0.108 0.600 0.200 CB 1.334 Z: 7 17.192 2.014 0.656 0.879 1.000 0.667 CA 1.525 14 residues pruned to eliminate duplicates Z: 8 12.742 1.855 0.375 0.868 1.000 0.857 CA 1.381 8 residues pruned to eliminate duplicates Z: 7 13.696 2.122 0.371 0.697 1.000 1.000 CA 1.606 7 residues pruned to eliminate duplicates Z: 7 7.259 1.978 0.437 0.549 0.667 0.667 CB 1.491 7 residues pruned to eliminate duplicates Z: 8 10.040 1.958 0.407 0.626 0.857 0.571 CB 1.427 8 residues pruned to eliminate duplicates Z: 13 12.058 1.615 0.616 0.617 0.917 0.333 CA 1.303 6 residues pruned to eliminate duplicates Z: 10 14.872 1.887 0.500 0.817 1.000 0.667 CA 1.330 10 residues pruned to eliminate duplicates Z: 12 11.121 1.652 0.785 0.611 0.909 0.364 CB 1.126 12 residues pruned to eliminate duplicates Z: 10 17.063 2.160 0.299 0.761 1.000 0.667 CB 1.607 10 residues pruned to eliminate duplicates Z: 11 18.029 2.078 0.366 0.780 1.000 0.800 CB 1.568 12 residues pruned to eliminate duplicates Z: 10 20.997 2.069 0.893 0.825 0.889 0.667 CB 1.516 10 residues pruned to eliminate duplicates Z: 10 15.923 2.138 0.620 0.856 0.778 0.778 CB 1.452 10 residues pruned to eliminate duplicates Z: 11 20.011 2.162 0.425 0.753 1.000 0.600 CB 1.639 11 residues pruned to eliminate duplicates Z: 12 19.717 2.043 0.482 0.670 1.000 0.545 N 1.678 11 residues pruned to eliminate duplicates Z: 11 24.195 2.113 0.686 0.823 1.000 0.700 CB 1.623 11 residues pruned to eliminate duplicates Z: 12 18.173 1.997 0.434 0.708 1.000 0.818 CB 1.584 12 residues pruned to eliminate duplicates Z: 12 18.833 1.915 0.715 0.855 0.909 0.636 CB 1.404 12 residues pruned to eliminate duplicates Z: 13 7.413 1.708 0.501 0.481 0.750 0.417 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 6.023 1.772 0.445 0.809 0.800 0.600 CB 1.005 6 residues pruned to eliminate duplicates Z: 13 8.778 1.544 0.646 0.473 0.833 0.333 CB 1.230 12 residues pruned to eliminate duplicates Z: 8 6.257 1.684 0.465 0.641 0.714 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 11 10.945 1.745 0.705 0.599 0.900 0.600 CB 1.177 13 residues pruned to eliminate duplicates Z: 7 5.640 1.426 0.540 0.628 1.000 0.667 CA 0.929 7 residues pruned to eliminate duplicates Z: 8 8.439 1.787 0.862 0.539 0.857 0.429 CB 1.077 7 residues pruned to eliminate duplicates Z: 12 8.028 1.479 0.511 0.653 0.909 0.727 CB 1.033 Z: 9 11.219 1.879 0.376 0.612 1.000 0.750 CA 1.380 17 residues pruned to eliminate duplicates Z: 9 9.352 1.720 0.218 0.768 1.000 1.000 CA 1.245 9 residues pruned to eliminate duplicates Z: 10 9.079 1.928 0.118 0.605 0.889 0.333 CB 1.429 10 residues pruned to eliminate duplicates Z: 10 9.830 1.913 0.165 0.564 1.000 0.556 CB 1.382 10 residues pruned to eliminate duplicates Z: 11 7.760 1.808 0.339 0.466 0.900 0.600 CB 1.165 11 residues pruned to eliminate duplicates Z: 10 12.068 1.886 0.471 0.649 1.000 0.667 CB 1.262 14 residues pruned to eliminate duplicates Z: 14 12.542 1.992 0.368 0.688 0.846 0.769 CA 1.270 27 residues pruned to eliminate duplicates Z: 10 6.441 1.859 0.134 0.455 0.778 0.556 CA 1.371 34 residues pruned to eliminate duplicates Z: 17 21.285 1.838 0.352 0.840 1.000 0.750 N 1.599 26 residues pruned to eliminate duplicates Z: 11 16.911 2.069 0.278 0.907 1.000 0.900 CA 1.437 11 residues pruned to eliminate duplicates Z: 18 12.009 1.916 0.304 0.499 0.824 0.588 CB 1.417 18 residues pruned to eliminate duplicates Z: 17 24.221 2.029 0.416 0.783 1.000 0.812 CB 1.643 17 residues pruned to eliminate duplicates Z: 19 16.023 1.958 0.441 0.585 0.833 0.556 N 1.481 19 residues pruned to eliminate duplicates Z: 16 20.154 1.886 0.979 0.641 0.867 0.333 N 1.411 16 residues pruned to eliminate duplicates Z: 20 15.479 1.870 0.488 0.522 0.842 0.421 N 1.483 20 residues pruned to eliminate duplicates Z: 20 13.797 1.766 0.523 0.510 0.842 0.368 CB 1.383 18 residues pruned to eliminate duplicates Z: 20 20.390 1.850 0.576 0.854 0.842 0.474 CB 1.407 20 residues pruned to eliminate duplicates Z: 17 19.641 1.900 0.764 0.821 0.875 0.625 CB 1.268 17 residues pruned to eliminate duplicates Z: 18 26.785 1.959 0.674 0.912 0.941 0.471 CB 1.490 18 residues pruned to eliminate duplicates Z: 22 22.782 1.785 0.775 0.748 0.857 0.714 CB 1.467 22 residues pruned to eliminate duplicates Z: 20 24.475 1.895 0.413 0.886 1.000 0.579 CB 1.513 20 residues pruned to eliminate duplicates Z: 9 8.380 1.838 0.514 0.721 0.750 0.500 CB 1.163 9 residues pruned to eliminate duplicates Z: 15 13.980 1.695 0.671 0.765 0.857 0.714 CB 1.217 15 residues pruned to eliminate duplicates Z: 13 17.506 1.923 0.655 0.793 0.917 0.417 CB 1.340 13 residues pruned to eliminate duplicates Z: 11 18.297 1.942 0.717 0.835 0.900 0.600 CB 1.444 12 residues pruned to eliminate duplicates Z: 11 8.418 1.841 0.225 0.773 0.800 0.400 CB 1.159 11 residues pruned to eliminate duplicates Z: 15 7.962 1.682 0.544 0.599 0.786 0.429 CB 0.949 14 residues pruned to eliminate duplicates Z: 11 21.480 2.151 0.692 0.862 1.000 0.800 CB 1.370 11 residues pruned to eliminate duplicates Z: 13 18.911 2.027 0.760 0.717 0.917 0.417 N 1.372 13 residues pruned to eliminate duplicates Z: 11 15.685 2.043 0.747 0.748 0.900 0.600 CA 1.237 11 residues pruned to eliminate duplicates Z: 12 26.996 2.127 0.948 0.833 1.000 0.636 CB 1.473 13 residues pruned to eliminate duplicates Z: 12 20.564 2.078 0.625 0.809 1.000 0.818 CA 1.403 12 residues pruned to eliminate duplicates Z: 13 16.020 2.025 0.759 0.691 0.917 0.667 CB 1.190 13 residues pruned to eliminate duplicates Z: 12 13.793 2.024 0.739 0.643 0.909 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 12 21.361 2.105 0.630 0.770 1.000 0.455 CA 1.478 12 residues pruned to eliminate duplicates Z: 14 18.178 2.023 0.451 0.648 1.000 0.462 CA 1.496 14 residues pruned to eliminate duplicates Z: 27 15.751 1.859 0.482 0.535 0.846 0.423 CB 1.280 27 residues pruned to eliminate duplicates Z: 14 19.840 2.017 0.548 0.689 1.000 0.385 N 1.483 14 residues pruned to eliminate duplicates Z: 16 17.911 1.935 0.860 0.585 0.867 0.400 CB 1.366 16 residues pruned to eliminate duplicates Z: 16 18.258 1.943 0.826 0.579 0.867 0.467 N 1.421 16 residues pruned to eliminate duplicates Z: 12 9.453 1.769 0.379 0.542 0.818 0.455 CA 1.371 9 residues pruned to eliminate duplicates Z: 12 8.336 1.703 0.456 0.489 0.727 0.182 CB 1.409 12 residues pruned to eliminate duplicates Z: 6 7.392 1.871 0.369 0.297 1.000 0.200 N 1.619 7 residues pruned to eliminate duplicates Z: 6 3.466 1.203 0.888 0.636 1.000 0.400 CB 0.601 6 residues pruned to eliminate duplicates Z: 12 6.268 1.723 0.480 0.529 0.545 0.182 CB 1.320 12 residues pruned to eliminate duplicates Z: 13 8.581 1.796 0.399 0.355 0.833 0.250 CB 1.385 19 residues pruned to eliminate duplicates Z: 7 7.432 1.743 0.624 0.668 0.667 0.500 CB 1.376 7 residues pruned to eliminate duplicates Z: 7 3.928 1.895 0.308 0.376 0.500 0.167 CB 1.478 8 residues pruned to eliminate duplicates Z: 8 5.117 1.877 0.527 0.472 0.429 0.286 N 1.621 8 residues pruned to eliminate duplicates Z: 15 8.345 1.721 0.235 0.429 0.786 0.286 CB 1.437 7 residues pruned to eliminate duplicates Z: 6 4.567 1.512 0.268 0.377 1.000 1.000 O 1.214 Z: 6 4.518 1.566 0.052 0.527 1.000 0.000 CA 1.194 3 residues pruned to eliminate duplicates 6 1.297 1.448 -0.006 0.231 0.800 0.200 N 0.690 ? Z: 10 9.788 1.889 0.358 0.549 0.889 0.556 N 1.364 8 residues pruned to eliminate duplicates Z: 12 11.466 1.713 0.538 0.776 0.909 0.455 CB 1.132 12 residues pruned to eliminate duplicates Z: 18 13.225 1.923 0.458 0.459 0.882 0.471 N 1.353 21 residues pruned to eliminate duplicates Z: 13 18.439 1.720 0.754 0.872 1.000 0.667 CB 1.286 13 residues pruned to eliminate duplicates Z: 11 14.180 1.960 0.603 0.664 0.900 0.800 CB 1.362 21 residues pruned to eliminate duplicates Z: 16 15.920 1.924 0.605 0.549 1.000 0.467 N 1.269 17 residues pruned to eliminate duplicates Z: 11 13.699 1.925 0.791 0.697 0.800 0.400 CB 1.313 11 residues pruned to eliminate duplicates Z: 18 17.749 1.931 0.591 0.614 0.882 0.353 CB 1.426 18 residues pruned to eliminate duplicates Z: 15 15.615 1.960 0.603 0.533 0.929 0.429 CB 1.385 15 residues pruned to eliminate duplicates Z: 20 20.402 1.945 0.647 0.615 0.895 0.421 CA 1.464 18 residues pruned to eliminate duplicates Z: 17 22.135 2.005 0.552 0.810 0.938 0.562 CB 1.448 17 residues pruned to eliminate duplicates Z: 20 20.061 1.936 0.685 0.641 0.842 0.263 CB 1.469 20 residues pruned to eliminate duplicates Z: 19 15.328 1.906 0.630 0.709 0.778 0.444 CB 1.237 19 residues pruned to eliminate duplicates Z: 19 22.548 1.957 0.778 0.679 0.889 0.500 CA 1.458 19 residues pruned to eliminate duplicates Z: 17 21.601 1.924 0.787 0.733 0.938 0.312 CA 1.358 17 residues pruned to eliminate duplicates Z: 17 19.932 1.914 0.823 0.721 0.812 0.250 CA 1.440 17 residues pruned to eliminate duplicates Z: 8 9.584 1.973 0.705 0.402 0.857 0.571 CB 1.392 8 residues pruned to eliminate duplicates Z: 6 6.759 1.893 0.566 0.325 1.000 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 6 3.596 1.627 0.666 0.129 0.800 0.200 CB 1.179 6 residues pruned to eliminate duplicates Z: 7 5.803 1.890 0.530 0.224 0.833 0.667 CA 1.359 7 residues pruned to eliminate duplicates Z: 12 12.371 1.967 0.192 0.732 0.818 0.455 CA 1.578 12 residues pruned to eliminate duplicates Z: 14 11.158 1.901 0.305 0.659 0.846 0.385 CB 1.272 14 residues pruned to eliminate duplicates Z: 12 17.867 2.079 0.462 0.728 1.000 0.455 CB 1.443 12 residues pruned to eliminate duplicates Z: 16 12.344 1.847 0.415 0.592 0.933 0.467 CB 1.196 16 residues pruned to eliminate duplicates Z: 14 15.883 1.984 0.769 0.636 0.923 0.308 CB 1.197 14 residues pruned to eliminate duplicates Z: 12 18.493 1.907 0.815 0.665 0.909 0.636 CB 1.521 12 residues pruned to eliminate duplicates Z: 13 13.877 1.909 0.664 0.611 0.833 0.250 CB 1.362 13 residues pruned to eliminate duplicates Z: 15 17.754 1.940 0.623 0.654 0.929 0.286 CB 1.407 15 residues pruned to eliminate duplicates Z: 18 35.029 2.117 0.847 0.896 1.000 0.529 CB 1.556 21 residues pruned to eliminate duplicates Z: 18 33.396 2.045 0.859 0.931 1.000 0.588 CB 1.489 18 residues pruned to eliminate duplicates Z: 19 33.123 2.060 0.776 0.909 1.000 0.333 N 1.514 18 residues pruned to eliminate duplicates Z: 16 38.152 2.066 1.185 0.890 1.000 0.533 CB 1.570 16 residues pruned to eliminate duplicates Z: 20 31.078 1.984 0.972 0.872 1.000 0.368 CB 1.328 20 residues pruned to eliminate duplicates Z: 21 24.589 1.952 0.958 0.788 0.850 0.450 CB 1.315 21 residues pruned to eliminate duplicates Z: 21 27.004 1.948 1.016 0.757 0.800 0.350 CB 1.529 20 residues pruned to eliminate duplicates Z: 11 18.854 1.854 1.060 0.773 1.000 0.500 CA 1.226 11 residues pruned to eliminate duplicates Z: 19 34.678 2.048 0.885 0.886 1.000 0.278 CB 1.528 19 residues pruned to eliminate duplicates Z: 20 29.331 1.978 0.924 0.803 0.895 0.421 CA 1.517 20 residues pruned to eliminate duplicates Z: 11 17.310 2.063 0.621 0.594 0.900 0.500 CA 1.663 11 residues pruned to eliminate duplicates Z: 15 20.448 2.117 0.297 0.832 0.929 0.786 CB 1.609 15 residues pruned to eliminate duplicates Z: 17 19.136 2.100 0.413 0.815 0.875 0.562 CB 1.401 23 residues pruned to eliminate duplicates Z: 18 14.901 1.972 0.321 0.744 0.765 0.471 CB 1.458 18 residues pruned to eliminate duplicates Z: 21 17.817 1.945 0.741 0.705 0.750 0.400 CB 1.302 21 residues pruned to eliminate duplicates Z: 18 18.844 2.097 0.683 0.767 0.765 0.471 CB 1.337 18 residues pruned to eliminate duplicates Z: 16 23.901 2.076 0.864 0.797 0.867 0.467 CB 1.419 16 residues pruned to eliminate duplicates Z: 18 22.818 2.098 0.785 0.753 0.824 0.471 CB 1.432 18 residues pruned to eliminate duplicates Z: 16 27.100 2.097 0.796 0.854 1.000 0.533 CB 1.373 16 residues pruned to eliminate duplicates Z: 15 28.948 2.128 0.849 0.880 0.929 0.429 CB 1.534 15 residues pruned to eliminate duplicates Z: 16 29.016 2.112 0.889 0.854 0.933 0.467 N 1.485 16 residues pruned to eliminate duplicates Z: 17 19.009 2.063 0.674 0.776 0.812 0.438 CB 1.328 17 residues pruned to eliminate duplicates Z: 16 28.589 2.130 0.788 0.895 0.933 0.333 CB 1.488 16 residues pruned to eliminate duplicates Z: 6 11.391 2.024 0.961 0.602 0.800 0.000 N 1.456 6 residues pruned to eliminate duplicates 6 1.179 1.445 0.147 0.182 0.400 0.200 CB 1.166 ? Z: 6 3.950 1.597 -0.019 0.493 1.000 0.400 CB 1.136 262 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 12 D: 23 E: 6 F: 11 G: 18 H: 14 I: 12 J: 12 K: 9 L: 22 M: 12 N: 22 O: 22 P: 8 Q: 20 R: 16 S: 6 CC for partial structure against native data = 21.59 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 8 used as input for final density modification = 0.300, Contrast = 0.459, Connect. = 0.650 for dens.mod. cycle 1 = 0.304, Contrast = 0.526, Connect. = 0.679 for dens.mod. cycle 2 = 0.305, Contrast = 0.588, Connect. = 0.714 for dens.mod. cycle 3 = 0.304, Contrast = 0.583, Connect. = 0.719 for dens.mod. cycle 4 = 0.305, Contrast = 0.584, Connect. = 0.725 for dens.mod. cycle 5 = 0.304, Contrast = 0.581, Connect. = 0.727 for dens.mod. cycle 6 = 0.305, Contrast = 0.581, Connect. = 0.730 for dens.mod. cycle 7 = 0.305, Contrast = 0.579, Connect. = 0.732 for dens.mod. cycle 8 = 0.305, Contrast = 0.579, Connect. = 0.734 for dens.mod. cycle 9 = 0.305, Contrast = 0.578, Connect. = 0.736 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.11 - 4.01 - 3.49 - 3.16 - 2.93 - 2.75 - 2.61 - 2.49 - 2.36 - 2.21 0.688 0.702 0.702 0.656 0.616 0.615 0.586 0.538 0.461 0.416 0.915 0.875 0.866 0.833 0.788 0.794 0.764 0.713 0.627 0.588 N 3387 3392 3373 3409 3368 3432 3321 3311 3592 3125 Estimated mean FOM = 0.599 Pseudo-free CC = 62.93 % Best trace (cycle 8 with CC 25.06%) was saved as ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 36.3 - FFTs and peak-searches 81.7 - Sphere of influence 2.5 - Rest of density modification 0.0 - Alpha-helix search 8682.7 - Tripeptide search 16510.6 - Chain tracing 0.0 - NCS analysis 139.4 - B-value refinement for trace 1.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 07:25:15 Total time: 25456.16 secs + TimeTaking 428.15