null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:03:40 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.ins Phases from ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.phi Native data from ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.hkl Listing output to ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.lst Phases output to ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.phs Poly-Ala trace output to ./2ooj-1.8-parrot-noncs/2ooj-1.8-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 21 Allowed origin shift code: 4 24751 Reflections read from file ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.phi 24751 Reflections read from file ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.hkl 24751 Unique data, highest resolution = 1.840 Angstroms Anisotropic scaling: intensities multiplied by 0.000475h^2 -0.000072k^2 -0.000045l^2 +0.000000kl +0.000000hl +0.000000hk 34 Reflections with d > 2.040 and 0 in range 2.040 > d > 1.840 added Density sharpening factor set to 0.99 Fourier grid = 128 x 128 x 44 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.700 = 0.216, Contrast = 0.078, Connect. = 0.577 for dens.mod. cycle 1 = 0.225, Contrast = 0.190, Connect. = 0.600 for dens.mod. cycle 2 = 0.234, Contrast = 0.285, Connect. = 0.643 for dens.mod. cycle 3 = 0.252, Contrast = 0.358, Connect. = 0.672 for dens.mod. cycle 4 = 0.271, Contrast = 0.423, Connect. = 0.694 for dens.mod. cycle 5 = 0.287, Contrast = 0.478, Connect. = 0.713 for dens.mod. cycle 6 = 0.298, Contrast = 0.522, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1802 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 272 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.950 1.687 0.709 0.662 0.800 0.800 CA 1.494 B: 10 6.210 1.621 0.732 0.502 0.778 0.667 CB 0.946 C: 6 4.356 1.689 0.958 0.438 0.600 0.400 CB 1.047 D: 18 8.411 1.715 0.368 0.369 0.765 0.471 CB 1.308 E: 17 8.808 1.667 0.400 0.461 0.812 0.500 CB 1.209 19 residues pruned to eliminate duplicates F: 12 7.933 1.503 0.745 0.476 0.909 0.545 CA 1.028 G: 19 9.366 1.746 0.564 0.438 0.722 0.556 CB 1.194 19 residues pruned to eliminate duplicates H: 7 8.035 1.661 0.803 0.504 0.833 0.667 CA 1.309 6 residues pruned to eliminate duplicates I: 19 9.949 1.741 0.521 0.492 0.833 0.556 CB 1.071 19 residues pruned to eliminate duplicates J: 7 3.964 1.766 0.020 0.250 0.833 0.333 N 1.437 K: 14 10.453 1.838 0.512 0.491 0.846 0.538 CB 1.244 14 residues pruned to eliminate duplicates L: 11 2.858 1.571 0.323 0.334 0.700 0.400 CB 0.745 13 residues pruned to eliminate duplicates M: 11 6.973 1.796 0.318 0.455 0.900 0.600 CB 1.083 N: 7 3.568 1.622 0.090 0.350 0.833 0.333 CB 1.162 7 residues pruned to eliminate duplicates O: 9 3.610 1.468 0.042 0.299 0.875 0.500 O 1.194 8 residues pruned to eliminate duplicates P: 7 6.174 1.687 0.534 0.649 0.833 0.500 CB 1.017 Q: 9 7.109 1.862 0.377 0.503 0.750 0.625 CA 1.303 9 residues pruned to eliminate duplicates R: 8 8.126 1.649 0.937 0.765 0.857 0.714 CB 0.887 S: 13 10.560 1.670 0.835 0.624 0.833 0.750 CB 1.062 8 residues pruned to eliminate duplicates T: 9 5.426 1.684 0.170 0.689 1.000 0.625 CB 0.819 U: 7 3.537 1.394 0.481 0.660 0.833 0.667 C 0.724 V: 7 8.206 1.638 1.143 0.522 0.667 0.500 N 1.401 6 residues pruned to eliminate duplicates W: 8 8.105 1.930 0.314 0.549 0.857 0.714 CB 1.344 8 residues pruned to eliminate duplicates X: 8 4.537 1.636 0.513 0.497 0.714 0.429 CB 0.972 7 residues pruned to eliminate duplicates Y: 9 7.466 1.515 0.574 0.455 1.000 0.500 N 1.159 11 residues pruned to eliminate duplicates Z: 16 9.557 1.738 0.373 0.490 0.867 0.467 CB 1.205 16 residues pruned to eliminate duplicates Z: 9 9.185 1.649 0.434 0.579 0.875 0.750 N 1.455 9 residues pruned to eliminate duplicates Z: 9 5.247 1.680 0.699 0.565 0.875 0.500 CB 0.697 9 residues pruned to eliminate duplicates Z: 8 7.004 1.819 0.370 0.693 0.857 0.571 CB 1.039 9 residues pruned to eliminate duplicates Z: 6 7.360 1.645 0.249 0.782 1.000 0.800 CB 1.249 Z: 7 5.620 1.591 0.357 0.547 1.000 0.833 CB 1.014 Z: 10 2.193 1.467 0.596 0.366 0.556 0.333 CB 0.649 Z: 11 6.818 1.758 0.164 0.493 1.000 0.600 CB 1.061 11 residues pruned to eliminate duplicates Z: 11 9.729 1.658 0.524 0.646 1.000 0.800 CA 1.063 13 residues pruned to eliminate duplicates Z: 9 8.057 1.856 0.911 0.538 0.750 0.750 CB 1.031 9 residues pruned to eliminate duplicates Z: 8 5.315 1.326 0.949 0.462 0.857 0.571 CA 0.943 7 residues pruned to eliminate duplicates Z: 9 12.821 1.603 0.739 0.793 1.000 1.000 CB 1.258 12 residues pruned to eliminate duplicates Z: 8 3.146 1.426 0.287 0.546 0.714 0.714 CB 0.868 8 residues pruned to eliminate duplicates Z: 12 11.051 1.711 1.220 0.487 0.909 0.545 CB 0.977 Z: 9 5.299 1.736 0.277 0.520 0.875 0.500 CB 0.946 Z: 12 5.259 1.727 0.375 0.472 0.909 0.455 CB 0.756 11 residues pruned to eliminate duplicates Z: 14 6.229 1.543 0.372 0.445 0.846 0.462 CB 1.021 14 residues pruned to eliminate duplicates Z: 17 6.787 1.407 0.603 0.485 0.938 0.500 CB 0.815 10 residues pruned to eliminate duplicates Z: 23 10.022 1.606 0.645 0.484 0.773 0.591 CB 1.064 21 residues pruned to eliminate duplicates Z: 10 6.586 1.575 0.308 0.487 1.000 0.667 CB 1.080 7 residues pruned to eliminate duplicates Z: 8 13.325 1.727 1.008 0.741 1.000 0.857 CA 1.171 13 residues pruned to eliminate duplicates Z: 10 7.547 1.571 0.482 0.519 0.778 0.667 CA 1.364 10 residues pruned to eliminate duplicates Z: 11 4.174 1.653 0.497 0.240 0.700 0.300 CB 1.030 11 residues pruned to eliminate duplicates Z: 8 7.970 1.610 0.219 0.767 1.000 0.857 CB 1.211 8 residues pruned to eliminate duplicates Z: 10 11.990 1.643 0.905 0.693 1.000 0.667 CB 1.070 10 residues pruned to eliminate duplicates Z: 8 5.732 1.562 0.518 0.413 0.857 0.429 CB 1.168 8 residues pruned to eliminate duplicates Z: 11 6.466 1.658 0.287 0.506 0.900 0.400 CB 1.058 11 residues pruned to eliminate duplicates Z: 6 2.313 1.335 0.544 0.521 0.600 0.600 CB 0.820 Z: 6 2.680 1.585 0.477 0.615 0.600 0.600 CB 0.766 9 residues pruned to eliminate duplicates 6 1.996 1.696 -0.142 0.298 0.800 0.600 CB 0.962 ? Z: 12 9.530 1.689 0.918 0.603 0.727 0.636 CB 1.105 12 residues pruned to eliminate duplicates Z: 16 8.465 1.677 0.881 0.448 0.733 0.600 CB 0.997 16 residues pruned to eliminate duplicates Z: 9 15.047 1.683 0.854 0.734 1.000 0.625 CA 1.382 9 residues pruned to eliminate duplicates Z: 10 5.274 1.411 0.252 0.386 1.000 0.778 N 1.122 Z: 7 5.113 1.516 0.402 0.545 0.833 0.667 CA 1.128 4 residues pruned to eliminate duplicates Z: 9 8.025 1.627 0.941 0.564 0.750 0.750 CA 1.126 9 residues pruned to eliminate duplicates Z: 9 12.465 1.660 1.135 0.659 0.875 0.625 CB 1.226 8 residues pruned to eliminate duplicates Z: 8 2.798 1.425 -0.039 0.650 0.714 0.571 CB 0.940 Z: 8 8.908 1.528 0.840 0.641 0.857 0.714 CB 1.225 7 residues pruned to eliminate duplicates Z: 8 3.986 1.590 0.137 0.431 0.714 0.286 N 1.253 7 residues pruned to eliminate duplicates Z: 6 3.519 1.223 0.537 0.484 0.800 0.800 N 1.063 6 residues pruned to eliminate duplicates Z: 7 2.682 1.491 0.571 0.322 0.500 0.500 N 1.137 Z: 6 2.898 1.322 0.292 0.459 0.800 0.800 CB 0.989 Z: 11 5.513 1.541 0.930 0.417 0.600 0.500 N 1.065 9 residues pruned to eliminate duplicates Z: 6 3.064 1.530 0.283 0.350 0.600 0.400 N 1.369 5 residues pruned to eliminate duplicates Z: 19 9.619 1.522 0.404 0.553 1.000 0.778 CB 1.007 15 residues pruned to eliminate duplicates Z: 6 4.143 1.506 0.035 0.556 1.000 0.600 CB 1.125 6 residues pruned to eliminate duplicates Z: 6 4.188 1.428 0.721 0.553 1.000 0.600 CB 0.724 Z: 6 3.178 1.277 0.304 0.465 0.800 0.400 N 1.106 7 1.602 1.172 0.423 0.471 0.667 0.500 O 0.606 ? Z: 11 4.033 1.434 0.270 0.331 1.000 0.600 CB 0.842 11 residues pruned to eliminate duplicates Z: 10 2.768 1.535 0.271 0.485 0.556 0.333 CB 0.865 7 residues pruned to eliminate duplicates Z: 17 7.100 1.562 0.458 0.450 0.875 0.625 CB 0.937 11 residues pruned to eliminate duplicates Z: 7 10.208 1.594 0.686 0.813 1.000 1.000 CA 1.181 7 residues pruned to eliminate duplicates Z: 7 10.493 1.655 0.526 0.864 1.000 1.000 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 2.899 1.437 -0.111 0.635 0.857 0.857 CB 0.882 6 1.564 1.153 0.275 0.299 0.800 0.400 CA 0.745 ? 7 1.469 1.277 0.247 0.312 0.667 0.333 C 0.696 ? Z: 7 4.188 1.462 0.262 0.539 0.833 0.667 CB 1.071 7 residues pruned to eliminate duplicates Z: 9 2.546 1.177 0.556 0.266 0.750 0.375 O 0.855 Z: 7 2.371 1.349 0.057 0.300 0.833 0.333 CB 1.018 Z: 10 8.163 1.522 0.783 0.581 0.778 0.667 CB 1.192 5 residues pruned to eliminate duplicates 7 1.723 1.470 0.301 0.362 0.667 0.667 CB 0.640 ? Z: 6 3.351 1.420 0.481 0.326 0.800 0.600 CA 1.079 7 1.460 1.045 0.004 0.594 0.667 0.500 CB 0.779 ? Z: 6 2.090 1.479 0.170 0.532 0.800 0.800 CB 0.654 6 residues pruned to eliminate duplicates Z: 9 3.021 1.463 0.110 0.489 0.750 0.750 CB 0.887 Z: 10 7.525 1.365 0.608 0.673 0.889 0.889 N 1.097 11 residues pruned to eliminate duplicates Z: 14 7.164 1.490 0.760 0.594 0.923 0.615 CB 0.750 14 residues pruned to eliminate duplicates Z: 6 2.889 1.499 0.612 0.403 0.600 0.400 CB 0.987 6 residues pruned to eliminate duplicates Z: 6 2.676 1.245 0.335 0.685 0.800 0.800 CA 0.760 Z: 7 5.706 1.354 0.918 0.533 0.833 0.667 CB 1.042 5 residues pruned to eliminate duplicates Z: 17 9.345 1.461 0.432 0.518 0.875 0.562 CB 1.254 16 residues pruned to eliminate duplicates Z: 7 3.914 1.544 0.512 0.685 0.833 0.833 CB 0.693 8 residues pruned to eliminate duplicates Z: 8 3.859 1.442 0.225 0.522 0.857 0.714 CA 0.942 6 1.605 1.206 0.390 0.295 0.600 0.400 CA 0.898 ? Z: 9 3.560 1.402 0.342 0.445 0.875 0.625 CB 0.809 10 residues pruned to eliminate duplicates 8 1.774 1.439 0.202 0.226 0.714 0.429 CB 0.748 ? Z: 7 7.752 1.494 0.571 0.802 0.833 0.833 CB 1.242 10 residues pruned to eliminate duplicates Z: 14 5.879 1.783 0.281 0.498 0.692 0.462 CB 1.033 14 residues pruned to eliminate duplicates Z: 9 2.007 1.306 0.585 0.263 0.500 0.250 CB 0.898 Z: 9 3.306 1.507 -0.012 0.303 0.875 0.625 CB 1.117 2 residues pruned to eliminate duplicates Z: 6 3.363 1.482 0.323 0.343 1.000 0.800 CB 0.909 Z: 7 2.328 1.609 0.048 0.222 0.667 0.500 CB 1.170 7 residues pruned to eliminate duplicates Z: 10 8.420 1.585 0.595 0.582 1.000 0.556 CA 1.026 10 residues pruned to eliminate duplicates Z: 7 2.713 1.295 0.041 0.506 0.833 0.500 CA 0.980 5 residues pruned to eliminate duplicates Z: 14 7.416 1.615 0.369 0.483 0.846 0.692 CB 1.118 14 residues pruned to eliminate duplicates Z: 9 9.862 1.614 0.615 0.754 1.000 0.750 CA 1.067 9 residues pruned to eliminate duplicates Z: 8 7.191 1.671 0.283 0.558 1.000 0.714 N 1.198 7 residues pruned to eliminate duplicates 188 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 10 D: 9 E: 6 F: 15 G: 16 H: 13 I: 32 J: 13 K: 16 L: 7 M: 26 N: 10 CC for partial structure against native data = 28.89 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.413, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.495, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1463 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 24.432 2.187 0.796 0.529 0.944 0.667 CB 1.508 B: 21 21.396 2.057 0.687 0.635 0.900 0.650 CB 1.350 20 residues pruned to eliminate duplicates C: 19 22.478 2.149 0.779 0.564 0.889 0.722 CB 1.465 19 residues pruned to eliminate duplicates D: 21 14.826 1.958 0.463 0.449 0.900 0.450 CB 1.355 E: 19 22.687 2.162 0.902 0.603 0.944 0.556 CB 1.248 19 residues pruned to eliminate duplicates F: 10 9.192 1.994 0.486 0.566 0.778 0.667 CB 1.246 6 residues pruned to eliminate duplicates G: 19 16.201 2.083 0.508 0.432 0.833 0.556 CB 1.565 19 residues pruned to eliminate duplicates H: 7 11.446 2.097 0.383 0.510 1.000 0.667 CB 1.596 7 residues pruned to eliminate duplicates I: 24 9.111 1.920 0.301 0.325 0.696 0.478 CB 1.325 J: 13 7.065 1.632 0.877 0.536 0.750 0.500 CB 0.857 K: 11 11.176 1.950 0.902 0.532 0.700 0.600 CB 1.319 L: 21 17.555 2.078 0.560 0.526 0.900 0.600 CB 1.311 21 residues pruned to eliminate duplicates M: 31 20.687 2.047 0.818 0.507 0.800 0.567 CB 1.259 25 residues pruned to eliminate duplicates N: 23 17.405 1.838 0.688 0.511 0.955 0.591 CB 1.240 O: 15 7.683 1.787 0.510 0.551 0.714 0.429 CB 1.013 15 residues pruned to eliminate duplicates P: 10 13.145 1.868 0.951 0.519 0.889 0.667 CB 1.327 Q: 10 17.307 2.243 1.141 0.519 0.778 0.778 CA 1.515 R: 21 16.515 2.110 0.455 0.568 0.800 0.550 CB 1.408 21 residues pruned to eliminate duplicates S: 13 11.432 2.035 0.714 0.343 0.750 0.500 CA 1.496 13 residues pruned to eliminate duplicates T: 13 19.049 1.993 1.094 0.637 0.833 0.583 CA 1.390 8 residues pruned to eliminate duplicates U: 9 10.236 2.052 0.679 0.375 0.750 0.625 CA 1.601 V: 12 13.384 1.850 0.695 0.433 0.909 0.636 CB 1.518 12 residues pruned to eliminate duplicates W: 17 8.953 1.789 0.518 0.359 0.875 0.500 CB 1.096 17 residues pruned to eliminate duplicates X: 7 7.221 1.748 0.450 0.534 0.833 0.667 CA 1.350 7 residues pruned to eliminate duplicates Y: 18 21.839 2.140 0.763 0.590 0.941 0.706 CB 1.369 18 residues pruned to eliminate duplicates Z: 20 17.174 1.964 0.914 0.467 0.842 0.526 CB 1.287 20 residues pruned to eliminate duplicates Z: 23 16.640 1.804 0.736 0.533 0.909 0.682 CB 1.206 23 residues pruned to eliminate duplicates Z: 9 8.486 1.828 0.677 0.517 0.875 0.625 CB 1.099 3 residues pruned to eliminate duplicates Z: 23 20.953 1.956 0.779 0.562 1.000 0.727 CB 1.209 Z: 23 18.669 1.833 0.712 0.513 1.000 0.727 CB 1.251 23 residues pruned to eliminate duplicates Z: 10 13.097 1.818 0.990 0.593 0.778 0.778 N 1.419 7 residues pruned to eliminate duplicates Z: 15 14.153 1.810 0.535 0.584 0.857 0.643 CA 1.465 12 residues pruned to eliminate duplicates Z: 11 11.394 1.847 0.520 0.649 0.900 0.800 CB 1.242 10 residues pruned to eliminate duplicates Z: 11 21.237 2.135 1.135 0.730 0.900 0.700 CB 1.331 Z: 12 13.470 2.124 0.666 0.590 0.818 0.636 CB 1.287 11 residues pruned to eliminate duplicates Z: 27 14.088 1.929 0.458 0.386 0.808 0.615 CB 1.373 24 residues pruned to eliminate duplicates Z: 6 5.077 1.823 0.163 0.400 0.800 0.400 C 1.488 Z: 35 20.821 2.160 0.517 0.419 0.912 0.618 CB 1.301 25 residues pruned to eliminate duplicates Z: 24 15.427 1.807 0.500 0.479 0.957 0.609 CB 1.267 23 residues pruned to eliminate duplicates Z: 11 13.406 1.743 0.924 0.471 0.900 0.500 CB 1.447 10 residues pruned to eliminate duplicates Z: 16 12.289 1.916 0.304 0.423 0.933 0.600 CB 1.475 16 residues pruned to eliminate duplicates Z: 8 13.320 1.960 1.321 0.535 0.857 0.857 CB 1.247 8 residues pruned to eliminate duplicates Z: 11 18.228 1.959 0.779 0.624 1.000 0.700 CB 1.472 11 residues pruned to eliminate duplicates Z: 10 16.645 1.996 0.663 0.715 0.889 0.778 CB 1.548 10 residues pruned to eliminate duplicates Z: 21 18.894 1.963 0.727 0.460 0.950 0.700 CB 1.367 21 residues pruned to eliminate duplicates Z: 9 17.471 2.102 0.573 0.694 1.000 0.750 CB 1.564 6 residues pruned to eliminate duplicates Z: 14 17.424 1.857 0.805 0.564 0.923 0.692 CB 1.468 14 residues pruned to eliminate duplicates Z: 24 18.810 2.126 0.531 0.522 0.870 0.652 CB 1.356 24 residues pruned to eliminate duplicates Z: 13 14.651 1.994 1.074 0.512 0.750 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 8 13.349 2.020 0.641 0.684 0.857 0.714 CB 1.500 Z: 8 2.806 1.658 -0.070 0.282 0.857 0.286 CB 1.026 Z: 13 14.722 1.960 0.513 0.736 0.833 0.750 CB 1.392 13 residues pruned to eliminate duplicates Z: 7 12.637 2.126 0.604 0.692 0.833 0.500 CB 1.522 11 residues pruned to eliminate duplicates Z: 13 11.721 1.929 0.516 0.548 0.833 0.583 CB 1.325 13 residues pruned to eliminate duplicates Z: 7 8.155 1.831 0.922 0.665 1.000 0.667 CB 0.812 7 residues pruned to eliminate duplicates Z: 24 19.922 1.966 0.729 0.465 0.913 0.565 CB 1.387 16 residues pruned to eliminate duplicates Z: 43 28.140 2.025 0.777 0.512 0.905 0.619 CB 1.318 48 residues pruned to eliminate duplicates Z: 14 14.161 1.900 0.714 0.505 1.000 0.692 CB 1.200 13 residues pruned to eliminate duplicates Z: 19 11.159 2.083 0.288 0.374 0.778 0.500 CB 1.442 19 residues pruned to eliminate duplicates Z: 24 16.342 1.780 0.745 0.508 0.957 0.696 CB 1.138 24 residues pruned to eliminate duplicates Z: 39 22.986 2.136 0.438 0.461 0.921 0.474 CB 1.373 37 residues pruned to eliminate duplicates Z: 18 26.463 2.114 0.818 0.547 1.000 0.588 CB 1.596 19 residues pruned to eliminate duplicates Z: 15 16.153 2.025 0.426 0.561 0.857 0.500 CB 1.645 15 residues pruned to eliminate duplicates Z: 23 20.075 1.934 0.652 0.529 1.000 0.682 CB 1.302 25 residues pruned to eliminate duplicates Z: 18 25.554 2.107 0.860 0.549 1.000 0.765 CB 1.506 18 residues pruned to eliminate duplicates Z: 11 5.170 1.804 0.406 0.300 0.700 0.500 CA 1.151 11 residues pruned to eliminate duplicates Z: 38 23.666 2.169 0.656 0.410 0.892 0.568 CB 1.335 36 residues pruned to eliminate duplicates Z: 23 14.924 1.816 0.580 0.465 0.909 0.727 CB 1.263 23 residues pruned to eliminate duplicates Z: 8 10.225 1.831 1.030 0.470 0.857 0.571 CA 1.250 8 residues pruned to eliminate duplicates Z: 8 13.258 2.026 1.185 0.624 0.714 0.714 CA 1.409 8 residues pruned to eliminate duplicates Z: 8 9.208 2.127 0.354 0.484 0.857 0.571 CB 1.433 8 residues pruned to eliminate duplicates Z: 21 6.693 1.581 0.289 0.304 0.750 0.300 CB 1.217 48 residues pruned to eliminate duplicates Z: 19 21.828 2.241 0.651 0.541 0.889 0.611 CB 1.504 20 residues pruned to eliminate duplicates Z: 18 13.294 2.105 0.468 0.375 0.882 0.529 CB 1.353 Z: 22 18.965 1.905 0.710 0.513 1.000 0.667 CB 1.255 23 residues pruned to eliminate duplicates Z: 6 4.342 1.603 -0.150 0.713 1.000 1.000 CB 1.175 Z: 6 4.076 1.836 -0.321 0.641 1.000 1.000 CB 1.281 Z: 7 2.021 1.607 -0.070 0.333 0.667 0.333 CB 0.994 Z: 8 6.664 1.543 0.632 0.553 0.857 0.571 CB 1.108 Z: 19 18.053 2.113 0.689 0.519 0.889 0.667 CB 1.317 19 residues pruned to eliminate duplicates Z: 6 4.810 1.821 0.022 0.518 1.000 0.600 CB 1.135 Z: 23 23.862 2.052 0.747 0.525 0.955 0.591 CB 1.450 23 residues pruned to eliminate duplicates Z: 10 6.824 1.788 0.906 0.491 0.667 0.667 CB 1.010 10 residues pruned to eliminate duplicates Z: 11 4.733 1.723 0.174 0.393 0.800 0.600 CB 1.036 Z: 10 8.209 1.855 0.493 0.543 0.667 0.667 CB 1.421 10 residues pruned to eliminate duplicates Z: 10 9.400 1.944 0.437 0.468 0.889 0.556 CB 1.303 10 residues pruned to eliminate duplicates Z: 19 24.623 2.186 0.735 0.540 1.000 0.556 CB 1.472 19 residues pruned to eliminate duplicates Z: 6 3.546 1.570 0.391 0.167 0.800 0.400 O 1.360 Z: 11 10.091 1.826 0.673 0.546 0.900 0.700 CB 1.109 11 residues pruned to eliminate duplicates Z: 12 12.170 1.883 1.295 0.538 0.818 0.636 CB 1.000 12 residues pruned to eliminate duplicates Z: 9 5.012 1.512 0.280 0.457 1.000 0.625 CB 0.957 Z: 14 11.336 1.922 0.801 0.539 0.769 0.615 CB 1.136 Z: 10 8.365 1.964 0.345 0.542 0.778 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 15 14.613 1.935 0.707 0.519 0.857 0.571 CB 1.354 15 residues pruned to eliminate duplicates Z: 15 20.299 1.978 0.720 0.746 1.000 0.857 CB 1.279 15 residues pruned to eliminate duplicates Z: 8 2.938 1.703 -0.049 0.632 0.857 0.429 CB 0.707 8 residues pruned to eliminate duplicates Z: 10 12.826 1.883 0.689 0.433 0.889 0.556 CB 1.620 10 residues pruned to eliminate duplicates Z: 10 11.412 1.817 0.758 0.537 0.778 0.444 CB 1.476 11 residues pruned to eliminate duplicates Z: 22 9.758 2.041 0.438 0.331 0.762 0.476 CB 1.147 22 residues pruned to eliminate duplicates Z: 8 6.511 1.632 0.918 0.509 0.857 0.571 CB 0.909 8 residues pruned to eliminate duplicates Z: 6 6.947 1.799 -0.142 0.839 1.000 1.000 N 1.504 5 residues pruned to eliminate duplicates Z: 9 5.559 1.721 0.514 0.606 0.750 0.625 CB 0.909 9 residues pruned to eliminate duplicates Z: 15 12.881 2.056 0.281 0.506 0.857 0.643 CB 1.516 14 residues pruned to eliminate duplicates Z: 38 20.300 2.142 0.643 0.389 0.838 0.514 CB 1.273 42 residues pruned to eliminate duplicates Z: 6 4.892 1.599 0.086 0.477 1.000 0.800 N 1.289 Z: 19 9.086 2.068 0.494 0.298 0.722 0.500 CB 1.203 19 residues pruned to eliminate duplicates Z: 8 16.426 2.066 0.926 0.682 0.857 0.714 CA 1.540 8 residues pruned to eliminate duplicates Z: 27 12.196 2.056 0.548 0.298 0.808 0.577 CB 1.166 27 residues pruned to eliminate duplicates Z: 21 11.939 1.939 0.521 0.378 0.800 0.600 CB 1.289 20 residues pruned to eliminate duplicates Z: 7 6.687 1.966 0.087 0.681 0.833 0.500 CA 1.298 7 residues pruned to eliminate duplicates Z: 7 2.382 1.427 0.357 0.522 0.833 0.333 CA 0.590 Z: 22 16.275 1.863 0.612 0.507 0.952 0.762 CB 1.233 22 residues pruned to eliminate duplicates Z: 14 9.346 1.768 0.706 0.385 0.846 0.538 CB 1.148 14 residues pruned to eliminate duplicates Z: 36 18.595 1.939 0.627 0.464 0.829 0.600 CB 1.247 35 residues pruned to eliminate duplicates Z: 6 3.403 1.735 -0.216 0.523 1.000 0.400 C 1.094 7 residues pruned to eliminate duplicates Z: 7 11.032 1.842 0.675 0.662 0.833 0.833 CA 1.507 7 residues pruned to eliminate duplicates Z: 6 5.200 1.634 0.414 0.593 1.000 0.800 CB 0.921 6 residues pruned to eliminate duplicates Z: 27 14.132 1.998 0.443 0.391 0.808 0.577 CB 1.336 28 residues pruned to eliminate duplicates Z: 41 28.098 1.977 0.774 0.550 0.925 0.650 CB 1.304 43 residues pruned to eliminate duplicates Z: 40 21.984 2.090 0.588 0.433 0.846 0.513 CB 1.343 40 residues pruned to eliminate duplicates Z: 24 22.120 2.164 0.541 0.519 0.957 0.609 CB 1.420 24 residues pruned to eliminate duplicates Z: 9 15.846 1.965 1.007 0.585 1.000 0.750 CB 1.309 9 residues pruned to eliminate duplicates Z: 6 2.014 1.349 0.380 0.291 0.600 0.400 C 1.020 Z: 11 3.511 1.591 0.390 0.259 0.600 0.500 CB 1.102 11 residues pruned to eliminate duplicates Z: 14 18.842 1.918 1.082 0.619 1.000 0.692 CB 1.169 17 residues pruned to eliminate duplicates Z: 8 3.415 1.749 -0.407 0.598 1.000 0.571 CB 1.134 Z: 23 18.500 1.935 0.605 0.582 0.909 0.727 CB 1.291 23 residues pruned to eliminate duplicates Z: 28 13.329 1.820 0.390 0.442 0.852 0.667 CB 1.264 28 residues pruned to eliminate duplicates Z: 11 12.373 2.004 0.788 0.564 0.900 0.700 CB 1.140 11 residues pruned to eliminate duplicates Z: 10 13.852 2.025 0.891 0.580 0.889 0.889 CB 1.257 10 residues pruned to eliminate duplicates Z: 12 9.959 1.779 0.137 0.697 0.909 0.727 CB 1.365 Z: 23 10.529 1.860 0.358 0.388 0.818 0.364 CB 1.224 23 residues pruned to eliminate duplicates Z: 20 17.286 2.020 0.588 0.543 0.947 0.684 CB 1.252 20 residues pruned to eliminate duplicates Z: 16 17.073 2.060 0.598 0.574 0.867 0.667 CA 1.440 16 residues pruned to eliminate duplicates Z: 29 21.471 2.033 0.690 0.484 0.857 0.536 CB 1.400 37 residues pruned to eliminate duplicates Z: 17 11.095 1.657 0.646 0.477 0.938 0.875 CB 1.110 16 residues pruned to eliminate duplicates Z: 8 11.390 2.036 0.467 0.666 0.857 0.714 CB 1.441 8 residues pruned to eliminate duplicates Z: 15 15.059 2.169 0.670 0.481 0.857 0.571 CB 1.321 15 residues pruned to eliminate duplicates Z: 18 11.988 1.853 0.648 0.356 0.882 0.529 CB 1.261 18 residues pruned to eliminate duplicates Z: 12 10.586 1.810 0.768 0.510 0.909 0.636 CB 1.086 Z: 14 7.142 1.711 0.401 0.457 0.846 0.462 CB 1.020 14 residues pruned to eliminate duplicates Z: 13 9.321 1.703 0.549 0.552 0.833 0.583 CB 1.163 13 residues pruned to eliminate duplicates Z: 6 4.429 1.310 0.690 0.614 0.800 0.800 C 1.004 Z: 6 6.972 1.657 0.647 0.657 0.800 0.800 CB 1.235 Z: 8 4.577 1.764 -0.027 0.536 1.000 0.714 CB 0.973 Z: 15 11.313 1.923 0.276 0.562 0.929 0.571 CB 1.250 15 residues pruned to eliminate duplicates 6 1.740 1.084 0.789 0.734 0.800 0.400 CB 0.406 ? Z: 8 3.968 1.568 -0.139 0.615 0.857 0.714 CB 1.162 11 residues pruned to eliminate duplicates Z: 6 4.623 1.448 0.439 0.378 1.000 0.400 O 1.130 8 residues pruned to eliminate duplicates Z: 12 7.226 1.716 0.737 0.422 0.818 0.545 CB 0.969 Z: 12 11.016 1.658 0.815 0.514 0.909 0.545 CA 1.197 12 residues pruned to eliminate duplicates Z: 23 16.930 1.801 0.585 0.504 1.000 0.682 CB 1.259 23 residues pruned to eliminate duplicates Z: 10 11.130 1.784 0.783 0.466 1.000 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 12 3.899 1.658 0.119 0.379 0.818 0.455 CB 0.881 Z: 10 12.365 1.859 0.528 0.598 0.889 0.667 CB 1.486 10 residues pruned to eliminate duplicates Z: 7 5.667 1.906 0.022 0.507 0.833 0.500 CB 1.416 7 residues pruned to eliminate duplicates Z: 13 10.221 1.803 0.595 0.496 0.917 0.583 CB 1.124 12 residues pruned to eliminate duplicates Z: 13 8.289 1.661 0.358 0.396 1.000 0.583 CB 1.184 12 residues pruned to eliminate duplicates Z: 17 8.049 1.646 0.204 0.563 0.875 0.562 N 1.092 8 residues pruned to eliminate duplicates Z: 14 13.623 1.915 0.723 0.655 0.846 0.538 CB 1.171 15 residues pruned to eliminate duplicates Z: 34 24.491 1.920 0.893 0.541 0.909 0.727 CB 1.240 33 residues pruned to eliminate duplicates Z: 15 11.862 2.081 0.529 0.400 0.857 0.500 CB 1.291 27 residues pruned to eliminate duplicates Z: 8 8.652 1.834 0.595 0.519 0.857 0.571 CA 1.280 8 residues pruned to eliminate duplicates Z: 50 19.644 1.934 0.496 0.407 0.816 0.592 CB 1.309 52 residues pruned to eliminate duplicates Z: 8 21.222 2.213 0.713 0.746 1.000 0.857 CA 1.697 8 residues pruned to eliminate duplicates Z: 13 16.378 2.037 0.727 0.507 0.917 0.500 CB 1.455 13 residues pruned to eliminate duplicates 6 1.227 1.462 0.145 0.269 0.600 0.400 N 0.711 ? Z: 13 10.708 1.727 0.792 0.599 0.833 0.667 CB 1.091 13 residues pruned to eliminate duplicates Z: 12 5.869 1.551 0.202 0.424 0.909 0.636 CB 1.130 22 residues pruned to eliminate duplicates Z: 22 18.235 1.924 0.722 0.541 1.000 0.714 CB 1.154 22 residues pruned to eliminate duplicates Z: 6 4.934 1.714 0.088 0.681 0.800 0.800 N 1.253 6 residues pruned to eliminate duplicates Z: 10 5.542 1.716 0.302 0.463 0.889 0.667 CB 0.967 10 residues pruned to eliminate duplicates Z: 7 20.452 2.031 1.161 0.804 1.000 1.000 CA 1.459 7 residues pruned to eliminate duplicates Z: 8 3.624 1.719 -0.327 0.676 0.857 0.286 CB 1.175 Z: 11 11.903 1.892 0.865 0.503 0.800 0.800 CA 1.329 11 residues pruned to eliminate duplicates Z: 23 18.793 1.801 0.658 0.552 1.000 0.727 CB 1.276 23 residues pruned to eliminate duplicates Z: 8 4.438 1.722 -0.168 0.665 0.857 0.286 CB 1.173 8 residues pruned to eliminate duplicates Z: 6 6.558 1.694 0.846 0.532 1.000 0.600 CB 0.909 6 residues pruned to eliminate duplicates Z: 23 19.353 1.970 0.610 0.507 0.909 0.545 CB 1.421 23 residues pruned to eliminate duplicates Z: 11 12.831 1.775 0.595 0.612 0.900 0.600 CB 1.432 11 residues pruned to eliminate duplicates Z: 41 23.992 2.132 0.678 0.458 0.875 0.600 CB 1.266 41 residues pruned to eliminate duplicates Z: 18 21.996 2.160 0.717 0.652 0.941 0.588 CB 1.328 18 residues pruned to eliminate duplicates Z: 12 10.335 1.757 0.726 0.599 0.909 0.636 CB 1.028 12 residues pruned to eliminate duplicates Z: 7 11.085 1.774 0.995 0.608 1.000 0.667 CB 1.154 6 residues pruned to eliminate duplicates Z: 10 4.410 1.476 0.314 0.441 0.667 0.333 N 1.209 Z: 6 4.161 1.713 0.133 0.439 0.800 0.600 CB 1.277 Z: 9 5.175 1.634 0.376 0.462 0.875 0.750 CB 0.967 Z: 15 12.623 1.743 0.808 0.523 0.857 0.571 CA 1.222 12 residues pruned to eliminate duplicates Z: 9 7.479 1.596 0.634 0.519 0.875 0.500 CB 1.137 5 residues pruned to eliminate duplicates Z: 10 4.282 1.569 0.191 0.322 0.889 0.667 CB 1.046 6 residues pruned to eliminate duplicates Z: 8 5.468 1.746 -0.278 0.608 1.000 0.714 CB 1.479 8 residues pruned to eliminate duplicates Z: 15 19.614 2.008 0.695 0.569 0.929 0.786 CB 1.552 15 residues pruned to eliminate duplicates Z: 15 7.750 1.796 0.351 0.374 0.786 0.571 CB 1.243 15 residues pruned to eliminate duplicates Z: 10 4.913 1.463 0.353 0.428 0.778 0.556 CB 1.146 10 residues pruned to eliminate duplicates Z: 12 11.355 1.854 0.737 0.523 0.818 0.727 CB 1.270 12 residues pruned to eliminate duplicates Z: 27 11.539 1.869 0.362 0.361 0.769 0.462 CB 1.342 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 9.495 1.825 0.363 0.573 0.875 0.500 CB 1.438 9 residues pruned to eliminate duplicates Z: 10 9.564 1.822 0.758 0.411 0.778 0.333 CA 1.404 10 residues pruned to eliminate duplicates Z: 9 9.206 1.882 0.847 0.533 0.750 0.375 CB 1.208 9 residues pruned to eliminate duplicates Z: 12 11.093 1.796 0.750 0.359 0.818 0.545 CA 1.515 12 residues pruned to eliminate duplicates Z: 9 13.172 1.946 0.663 0.487 0.875 0.500 CB 1.667 10 residues pruned to eliminate duplicates Z: 6 3.829 1.623 0.438 0.378 1.000 0.400 CA 0.836 6 residues pruned to eliminate duplicates Z: 20 21.149 2.028 0.758 0.568 0.947 0.842 CB 1.346 20 residues pruned to eliminate duplicates Z: 22 21.154 1.925 0.683 0.553 1.000 0.714 CB 1.354 24 residues pruned to eliminate duplicates Z: 6 2.080 1.344 0.560 0.151 0.800 0.200 CA 0.852 Z: 7 2.687 1.357 0.215 0.381 0.833 0.500 CA 0.905 7 residues pruned to eliminate duplicates Z: 21 19.688 2.127 0.755 0.455 0.900 0.650 CB 1.372 21 residues pruned to eliminate duplicates Z: 20 24.681 2.073 0.956 0.628 0.947 0.737 CB 1.307 20 residues pruned to eliminate duplicates Z: 46 22.788 2.048 0.816 0.345 0.822 0.489 CB 1.315 46 residues pruned to eliminate duplicates Z: 11 14.199 2.142 0.759 0.599 0.800 0.600 CB 1.356 11 residues pruned to eliminate duplicates Z: 14 10.618 1.942 0.587 0.420 0.692 0.385 CA 1.500 14 residues pruned to eliminate duplicates Z: 15 9.216 1.987 0.766 0.383 0.643 0.357 CB 1.236 15 residues pruned to eliminate duplicates Z: 14 5.776 1.787 0.485 0.424 0.769 0.462 CB 0.850 14 residues pruned to eliminate duplicates Z: 16 8.750 1.721 0.455 0.353 0.867 0.533 CB 1.219 14 residues pruned to eliminate duplicates Z: 8 6.903 1.893 0.515 0.527 0.714 0.571 CA 1.240 8 residues pruned to eliminate duplicates Z: 25 19.270 1.964 0.673 0.490 0.792 0.625 CB 1.527 25 residues pruned to eliminate duplicates Z: 21 16.243 1.806 0.602 0.540 0.900 0.700 CB 1.341 21 residues pruned to eliminate duplicates Z: 7 13.823 2.058 0.643 0.667 1.000 0.500 CB 1.430 7 residues pruned to eliminate duplicates Z: 26 15.728 1.891 0.640 0.540 0.800 0.520 CB 1.219 26 residues pruned to eliminate duplicates Z: 14 11.719 1.969 0.729 0.568 0.769 0.462 CB 1.162 14 residues pruned to eliminate duplicates Z: 15 11.186 1.818 0.859 0.551 0.786 0.571 CB 1.071 15 residues pruned to eliminate duplicates Z: 6 11.326 1.779 0.769 0.687 1.000 1.000 C 1.356 6 residues pruned to eliminate duplicates Z: 11 18.838 1.947 0.818 0.632 1.000 0.800 CB 1.487 11 residues pruned to eliminate duplicates Z: 15 17.934 2.082 0.457 0.547 0.929 0.643 CB 1.625 15 residues pruned to eliminate duplicates Z: 11 18.792 1.998 0.798 0.655 0.900 0.800 CB 1.591 11 residues pruned to eliminate duplicates Z: 10 12.861 2.055 0.477 0.630 0.889 0.778 CB 1.406 10 residues pruned to eliminate duplicates Z: 9 14.452 2.042 0.690 0.446 1.000 0.750 CB 1.565 9 residues pruned to eliminate duplicates Z: 23 14.943 1.958 0.459 0.443 0.818 0.591 CB 1.445 23 residues pruned to eliminate duplicates Z: 15 12.041 1.870 0.673 0.383 0.857 0.571 CB 1.358 15 residues pruned to eliminate duplicates Z: 15 26.298 2.118 0.885 0.674 0.929 0.929 CB 1.615 15 residues pruned to eliminate duplicates Z: 8 16.826 1.936 0.788 0.763 1.000 1.000 CA 1.455 8 residues pruned to eliminate duplicates Z: 12 9.817 1.886 0.363 0.522 0.909 0.636 CB 1.240 12 residues pruned to eliminate duplicates Z: 7 12.127 1.957 0.791 0.588 0.833 0.833 CA 1.558 7 residues pruned to eliminate duplicates Z: 8 11.667 2.084 0.782 0.564 0.714 0.714 CB 1.562 8 residues pruned to eliminate duplicates Z: 7 6.406 1.864 0.301 0.409 1.000 0.333 CB 1.187 7 residues pruned to eliminate duplicates Z: 26 7.560 1.753 0.238 0.342 0.800 0.400 CB 1.035 26 residues pruned to eliminate duplicates Z: 12 7.817 1.832 0.767 0.356 0.818 0.455 CB 1.039 12 residues pruned to eliminate duplicates Z: 16 12.887 1.935 0.662 0.506 0.933 0.533 CB 1.102 16 residues pruned to eliminate duplicates Z: 16 12.234 1.911 0.523 0.486 0.867 0.467 CB 1.270 16 residues pruned to eliminate duplicates Z: 13 12.630 2.028 0.833 0.518 0.833 0.500 CB 1.156 13 residues pruned to eliminate duplicates Z: 6 2.968 1.638 0.144 0.285 0.800 0.400 CB 1.128 6 residues pruned to eliminate duplicates Z: 14 12.175 1.852 0.476 0.450 0.846 0.385 CB 1.536 14 residues pruned to eliminate duplicates Z: 8 9.308 2.042 0.770 0.570 0.857 0.571 CB 1.061 8 residues pruned to eliminate duplicates Z: 11 11.689 1.971 0.843 0.513 0.800 0.400 CB 1.256 11 residues pruned to eliminate duplicates Z: 8 3.924 1.745 0.172 0.470 0.571 0.429 CB 1.309 8 residues pruned to eliminate duplicates Z: 11 8.025 1.810 0.495 0.370 0.700 0.500 CB 1.539 11 residues pruned to eliminate duplicates Z: 15 9.728 1.825 0.588 0.455 0.643 0.429 CB 1.461 15 residues pruned to eliminate duplicates Z: 24 15.830 1.927 0.498 0.504 0.913 0.696 CB 1.248 24 residues pruned to eliminate duplicates Z: 24 16.914 1.940 0.508 0.549 0.913 0.739 CB 1.259 22 residues pruned to eliminate duplicates Z: 6 2.765 1.284 0.162 0.349 1.000 0.600 N 0.976 6 residues pruned to eliminate duplicates Z: 23 16.527 1.790 0.713 0.443 1.000 0.636 CB 1.218 23 residues pruned to eliminate duplicates Z: 29 16.300 1.814 0.714 0.411 0.857 0.571 CB 1.270 39 residues pruned to eliminate duplicates Z: 7 2.070 1.163 0.554 0.387 0.667 0.333 O 0.790 7 residues pruned to eliminate duplicates Z: 27 16.313 1.763 0.561 0.424 0.923 0.692 CB 1.363 27 residues pruned to eliminate duplicates Z: 13 9.095 1.714 0.637 0.533 1.000 0.750 CB 0.906 13 residues pruned to eliminate duplicates Z: 14 19.008 1.989 0.681 0.508 1.000 0.692 CA 1.564 14 residues pruned to eliminate duplicates Z: 30 16.805 1.928 0.594 0.392 0.793 0.517 CB 1.436 30 residues pruned to eliminate duplicates Z: 25 13.557 1.850 0.648 0.401 0.792 0.542 CB 1.272 68 residues pruned to eliminate duplicates Z: 21 14.604 2.077 0.445 0.494 0.850 0.500 CB 1.287 Z: 6 3.381 1.537 0.886 0.342 1.000 0.800 CA 0.619 6 residues pruned to eliminate duplicates Z: 7 14.096 2.240 0.755 0.700 0.833 0.833 CB 1.464 8 residues pruned to eliminate duplicates Z: 7 4.375 1.741 0.714 0.210 0.667 0.333 O 1.264 7 residues pruned to eliminate duplicates Z: 15 17.168 2.166 0.616 0.537 0.857 0.643 CB 1.474 15 residues pruned to eliminate duplicates Z: 7 5.528 1.505 0.349 0.425 1.000 0.667 N 1.202 Z: 6 4.203 1.421 0.624 0.289 1.000 0.400 CA 1.033 6 residues pruned to eliminate duplicates Z: 21 13.591 2.077 0.378 0.387 0.900 0.500 CB 1.329 21 residues pruned to eliminate duplicates Z: 21 12.704 2.026 0.405 0.369 0.900 0.500 CB 1.276 21 residues pruned to eliminate duplicates Z: 19 14.763 2.143 0.468 0.335 0.944 0.556 CB 1.401 19 residues pruned to eliminate duplicates Z: 27 15.254 2.005 0.347 0.417 0.846 0.654 CB 1.427 27 residues pruned to eliminate duplicates Z: 14 18.491 2.165 0.491 0.499 1.000 0.538 CB 1.590 14 residues pruned to eliminate duplicates Z: 21 11.626 2.022 0.384 0.371 0.750 0.500 CB 1.422 21 residues pruned to eliminate duplicates Z: 20 12.676 2.096 0.392 0.409 0.789 0.526 CB 1.388 20 residues pruned to eliminate duplicates Z: 15 12.446 1.949 0.280 0.479 0.857 0.571 CA 1.588 15 residues pruned to eliminate duplicates Z: 15 7.411 1.877 0.273 0.237 0.857 0.429 CA 1.312 15 residues pruned to eliminate duplicates Z: 13 16.802 2.024 0.736 0.502 0.917 0.667 CB 1.503 13 residues pruned to eliminate duplicates Z: 9 10.487 1.981 0.507 0.496 0.875 0.625 CB 1.425 9 residues pruned to eliminate duplicates Z: 23 25.299 2.084 0.931 0.519 0.955 0.682 CB 1.378 30 residues pruned to eliminate duplicates Z: 19 23.392 2.139 0.802 0.551 0.944 0.722 CB 1.441 19 residues pruned to eliminate duplicates Z: 20 17.782 2.013 0.734 0.478 0.895 0.579 CB 1.335 20 residues pruned to eliminate duplicates Z: 13 12.504 1.809 0.715 0.398 0.833 0.500 C 1.555 13 residues pruned to eliminate duplicates Z: 11 19.304 2.049 1.108 0.609 1.000 0.700 CB 1.275 11 residues pruned to eliminate duplicates Z: 12 19.241 2.037 0.911 0.621 1.000 0.727 CB 1.330 12 residues pruned to eliminate duplicates Z: 6 5.394 1.753 0.688 0.357 1.000 0.600 CB 0.952 6 residues pruned to eliminate duplicates Z: 11 20.349 2.030 1.079 0.703 0.900 0.800 CB 1.408 11 residues pruned to eliminate duplicates Z: 16 10.535 1.712 0.672 0.538 0.867 0.533 CB 1.057 16 residues pruned to eliminate duplicates Z: 10 16.003 2.070 1.037 0.520 0.889 0.667 CB 1.395 10 residues pruned to eliminate duplicates Z: 6 3.163 1.494 0.464 0.258 0.800 0.400 CA 1.066 6 residues pruned to eliminate duplicates Z: 17 12.651 2.153 0.335 0.377 0.875 0.562 CA 1.434 17 residues pruned to eliminate duplicates Z: 17 12.165 2.226 0.430 0.363 0.875 0.688 CB 1.265 17 residues pruned to eliminate duplicates Z: 15 14.912 2.254 0.712 0.376 0.929 0.643 CB 1.270 15 residues pruned to eliminate duplicates Z: 17 11.863 2.101 0.295 0.406 0.938 0.562 CB 1.284 17 residues pruned to eliminate duplicates Z: 9 8.774 2.082 0.433 0.338 0.875 0.750 CB 1.419 9 residues pruned to eliminate duplicates Z: 8 7.762 1.977 0.023 0.688 0.857 0.571 CB 1.425 8 residues pruned to eliminate duplicates Z: 7 5.700 1.794 0.021 0.643 0.833 0.667 CB 1.334 7 residues pruned to eliminate duplicates Z: 6 7.851 1.778 0.130 0.709 1.000 0.800 CA 1.446 6 residues pruned to eliminate duplicates Z: 13 7.567 1.940 0.178 0.453 0.833 0.500 CB 1.203 13 residues pruned to eliminate duplicates Z: 8 5.776 1.849 0.058 0.638 0.857 0.429 CB 1.143 8 residues pruned to eliminate duplicates Z: 7 11.222 2.178 0.338 0.749 0.833 0.500 CB 1.510 7 residues pruned to eliminate duplicates Z: 10 11.877 1.751 0.653 0.591 0.889 0.556 CB 1.410 10 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 8 B: 20 C: 175 CC for partial structure against native data = 33.62 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.415, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.485, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.570, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.587, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1355 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 293 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 17.043 2.074 0.785 0.565 0.706 0.647 CB 1.485 B: 15 15.287 2.077 0.632 0.551 0.786 0.500 CB 1.459 15 residues pruned to eliminate duplicates C: 24 26.997 2.014 0.809 0.599 1.000 0.783 CB 1.405 D: 9 8.974 1.817 0.386 0.565 0.875 0.500 CA 1.353 E: 19 22.267 2.152 0.900 0.543 0.833 0.667 CB 1.477 F: 9 17.581 2.169 0.664 0.540 1.000 0.625 CB 1.655 G: 14 18.720 2.112 0.867 0.601 0.846 0.385 CB 1.413 15 residues pruned to eliminate duplicates H: 21 18.940 2.068 0.522 0.512 0.900 0.550 CA 1.477 I: 20 23.253 2.206 0.698 0.511 0.947 0.579 CB 1.487 20 residues pruned to eliminate duplicates J: 19 21.713 2.180 0.803 0.496 0.833 0.611 CA 1.570 21 residues pruned to eliminate duplicates K: 20 24.456 2.218 0.818 0.559 0.895 0.632 CB 1.469 19 residues pruned to eliminate duplicates L: 20 15.664 2.034 0.786 0.450 0.842 0.474 CB 1.236 20 residues pruned to eliminate duplicates M: 11 16.342 2.046 0.838 0.632 0.800 0.700 CB 1.517 9 residues pruned to eliminate duplicates N: 11 17.419 2.043 0.975 0.686 0.800 0.800 CB 1.438 O: 10 11.074 2.016 0.734 0.374 0.778 0.556 CB 1.554 10 residues pruned to eliminate duplicates P: 10 13.094 2.001 0.783 0.634 0.778 0.667 CB 1.387 10 residues pruned to eliminate duplicates Q: 10 13.174 1.966 0.913 0.566 0.778 0.667 CB 1.408 10 residues pruned to eliminate duplicates R: 23 12.168 2.010 0.491 0.346 0.773 0.500 CB 1.325 S: 31 17.754 2.002 0.570 0.422 0.833 0.567 CB 1.342 23 residues pruned to eliminate duplicates T: 28 22.501 2.032 0.744 0.503 0.889 0.519 CB 1.371 3 residues pruned to eliminate duplicates U: 21 18.582 2.078 0.808 0.435 0.850 0.700 CB 1.391 21 residues pruned to eliminate duplicates V: 11 9.720 1.919 0.676 0.589 0.900 0.500 CB 0.975 12 residues pruned to eliminate duplicates W: 29 20.671 2.034 0.547 0.451 0.893 0.571 CB 1.462 28 residues pruned to eliminate duplicates X: 12 12.361 1.921 0.854 0.494 0.727 0.545 CB 1.447 11 residues pruned to eliminate duplicates Y: 10 16.467 2.058 1.054 0.597 0.889 0.556 CA 1.332 11 residues pruned to eliminate duplicates Z: 22 18.797 2.010 0.931 0.589 0.762 0.619 CB 1.273 19 residues pruned to eliminate duplicates Z: 21 21.478 2.130 0.569 0.466 1.000 0.800 CB 1.487 23 residues pruned to eliminate duplicates Z: 11 14.898 2.091 0.824 0.542 0.900 0.700 CB 1.317 11 residues pruned to eliminate duplicates Z: 37 22.679 2.227 0.472 0.417 0.889 0.583 CB 1.415 19 residues pruned to eliminate duplicates Z: 21 18.571 2.065 0.789 0.517 0.900 0.500 CB 1.227 21 residues pruned to eliminate duplicates Z: 9 11.711 1.943 0.830 0.706 0.875 0.750 CB 1.103 9 residues pruned to eliminate duplicates Z: 23 13.581 2.051 0.532 0.395 0.773 0.455 CA 1.333 16 residues pruned to eliminate duplicates Z: 13 12.898 2.032 0.437 0.559 1.000 0.750 CB 1.205 Z: 15 20.514 2.099 0.623 0.557 0.929 0.786 CB 1.639 15 residues pruned to eliminate duplicates Z: 23 18.153 2.013 0.635 0.466 0.864 0.727 CB 1.409 22 residues pruned to eliminate duplicates Z: 19 24.751 2.190 0.782 0.477 1.000 0.667 CB 1.530 18 residues pruned to eliminate duplicates Z: 47 17.737 1.995 0.483 0.382 0.848 0.522 CB 1.183 38 residues pruned to eliminate duplicates Z: 26 19.132 2.034 0.780 0.482 0.760 0.600 CB 1.417 9 residues pruned to eliminate duplicates Z: 16 19.684 2.037 0.812 0.513 0.933 0.733 CB 1.457 16 residues pruned to eliminate duplicates Z: 9 11.429 1.763 0.706 0.549 1.000 0.625 CB 1.281 Z: 19 23.196 2.160 0.817 0.541 1.000 0.556 CB 1.337 20 residues pruned to eliminate duplicates Z: 25 17.262 1.945 0.538 0.547 0.958 0.792 CB 1.174 13 residues pruned to eliminate duplicates Z: 23 21.804 2.124 0.762 0.569 0.818 0.591 CB 1.419 23 residues pruned to eliminate duplicates Z: 43 27.432 2.069 0.768 0.466 0.857 0.643 CB 1.397 42 residues pruned to eliminate duplicates Z: 36 21.137 1.977 0.709 0.424 0.857 0.543 CB 1.335 37 residues pruned to eliminate duplicates Z: 28 18.266 2.124 0.364 0.425 0.889 0.481 CB 1.476 28 residues pruned to eliminate duplicates Z: 12 17.639 1.908 0.883 0.723 1.000 0.818 CB 1.211 14 residues pruned to eliminate duplicates Z: 21 21.582 2.119 0.823 0.565 0.850 0.750 CB 1.379 21 residues pruned to eliminate duplicates Z: 15 7.582 1.684 0.179 0.416 0.786 0.429 CB 1.417 15 residues pruned to eliminate duplicates Z: 9 5.738 1.689 0.754 0.491 0.625 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 25 18.094 2.071 0.709 0.471 0.875 0.583 CB 1.228 25 residues pruned to eliminate duplicates Z: 24 22.530 1.977 0.600 0.584 1.000 0.870 CB 1.370 24 residues pruned to eliminate duplicates Z: 22 6.540 1.646 0.582 0.275 0.714 0.476 CB 0.990 22 residues pruned to eliminate duplicates Z: 10 5.966 1.803 0.488 0.423 0.667 0.444 CB 1.204 Z: 37 25.555 2.189 0.665 0.405 0.889 0.556 CB 1.453 37 residues pruned to eliminate duplicates Z: 14 6.495 2.003 0.473 0.318 0.615 0.308 CB 1.213 14 residues pruned to eliminate duplicates Z: 19 20.790 2.182 0.703 0.592 0.889 0.667 CB 1.359 19 residues pruned to eliminate duplicates Z: 12 4.976 1.759 0.155 0.566 0.727 0.455 CB 0.952 Z: 8 11.960 1.984 0.669 0.646 0.857 0.714 CA 1.389 8 residues pruned to eliminate duplicates Z: 16 12.761 1.892 0.580 0.447 0.867 0.600 CB 1.343 16 residues pruned to eliminate duplicates Z: 21 16.297 1.986 0.799 0.532 0.800 0.600 CB 1.236 21 residues pruned to eliminate duplicates Z: 27 13.790 2.051 0.474 0.337 0.808 0.500 CB 1.324 27 residues pruned to eliminate duplicates Z: 26 23.562 2.027 0.786 0.507 0.880 0.600 CB 1.468 26 residues pruned to eliminate duplicates Z: 15 16.018 1.965 0.977 0.479 0.786 0.571 CB 1.432 15 residues pruned to eliminate duplicates Z: 29 21.041 2.057 0.591 0.478 0.857 0.679 CB 1.449 29 residues pruned to eliminate duplicates Z: 60 34.032 2.141 0.660 0.441 0.932 0.661 CB 1.421 61 residues pruned to eliminate duplicates Z: 22 20.303 2.101 0.690 0.526 0.952 0.810 CB 1.277 22 residues pruned to eliminate duplicates Z: 43 29.788 2.125 0.829 0.502 0.833 0.643 CB 1.416 43 residues pruned to eliminate duplicates Z: 13 4.264 1.441 0.364 0.260 0.750 0.583 CA 1.100 13 residues pruned to eliminate duplicates Z: 10 18.364 2.120 0.694 0.676 0.889 0.667 CB 1.631 12 residues pruned to eliminate duplicates Z: 19 15.291 2.131 0.382 0.589 0.833 0.611 CB 1.349 19 residues pruned to eliminate duplicates Z: 24 25.562 2.024 0.827 0.515 0.913 0.652 CB 1.555 24 residues pruned to eliminate duplicates Z: 13 12.670 1.944 0.687 0.478 0.917 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 19 32.380 2.210 1.001 0.669 0.944 0.778 CB 1.563 19 residues pruned to eliminate duplicates Z: 21 19.592 2.103 0.740 0.510 0.850 0.500 CB 1.395 21 residues pruned to eliminate duplicates Z: 9 8.301 1.804 0.799 0.571 0.750 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 17 15.280 1.804 0.787 0.420 0.812 0.438 N 1.586 27 residues pruned to eliminate duplicates Z: 40 34.178 2.118 0.852 0.542 0.923 0.744 CB 1.450 40 residues pruned to eliminate duplicates Z: 9 20.882 2.081 0.975 0.711 1.000 0.750 CA 1.484 9 residues pruned to eliminate duplicates Z: 29 18.806 2.062 0.689 0.540 0.857 0.679 CB 1.145 38 residues pruned to eliminate duplicates Z: 24 20.549 1.958 0.611 0.537 0.957 0.696 CB 1.369 24 residues pruned to eliminate duplicates Z: 22 19.537 2.063 0.684 0.578 0.905 0.571 CB 1.258 22 residues pruned to eliminate duplicates Z: 21 17.552 2.096 0.525 0.406 0.900 0.500 CB 1.507 21 residues pruned to eliminate duplicates Z: 28 16.453 1.957 0.505 0.444 0.852 0.556 CB 1.337 9 residues pruned to eliminate duplicates Z: 19 27.104 2.166 0.755 0.571 1.000 0.778 CB 1.570 19 residues pruned to eliminate duplicates Z: 23 10.904 1.734 0.868 0.466 0.727 0.500 CB 1.022 23 residues pruned to eliminate duplicates Z: 9 4.833 1.733 0.004 0.534 0.750 0.625 CB 1.266 Z: 12 10.963 1.951 0.721 0.425 0.818 0.545 CB 1.301 12 residues pruned to eliminate duplicates Z: 11 19.361 2.090 0.780 0.644 0.900 0.800 CB 1.599 7 residues pruned to eliminate duplicates Z: 8 9.293 1.603 1.189 0.674 0.857 0.571 CB 0.995 8 residues pruned to eliminate duplicates Z: 56 31.192 2.030 0.588 0.549 0.927 0.600 CB 1.342 58 residues pruned to eliminate duplicates Z: 44 26.195 2.080 0.784 0.426 0.837 0.581 CB 1.388 44 residues pruned to eliminate duplicates Z: 24 19.198 1.973 0.670 0.468 0.913 0.696 CB 1.375 24 residues pruned to eliminate duplicates Z: 12 15.827 1.888 0.860 0.666 0.909 0.636 CB 1.282 12 residues pruned to eliminate duplicates Z: 12 10.322 1.970 1.114 0.447 0.636 0.545 CB 1.241 12 residues pruned to eliminate duplicates Z: 10 7.810 1.821 0.338 0.574 0.889 0.778 CB 1.120 Z: 6 5.783 1.780 -0.159 0.862 1.000 1.000 CB 1.268 6 residues pruned to eliminate duplicates Z: 21 10.824 2.034 0.374 0.324 0.700 0.350 CB 1.502 21 residues pruned to eliminate duplicates Z: 25 19.774 2.001 0.602 0.509 0.875 0.583 CB 1.427 25 residues pruned to eliminate duplicates Z: 22 19.164 2.107 0.595 0.576 0.810 0.524 CA 1.429 22 residues pruned to eliminate duplicates Z: 24 20.014 2.018 0.632 0.545 0.957 0.739 CB 1.267 24 residues pruned to eliminate duplicates Z: 14 10.747 1.683 1.213 0.511 0.692 0.615 CA 1.144 14 residues pruned to eliminate duplicates Z: 27 20.194 1.988 0.728 0.507 0.808 0.615 CB 1.418 50 residues pruned to eliminate duplicates Z: 10 4.013 1.715 0.034 0.453 0.778 0.667 CB 1.017 Z: 9 9.412 1.746 0.134 0.698 1.000 0.625 C 1.402 Z: 21 12.659 1.984 0.351 0.461 0.850 0.600 CB 1.293 21 residues pruned to eliminate duplicates Z: 26 22.925 2.034 0.652 0.448 0.960 0.760 CB 1.500 26 residues pruned to eliminate duplicates Z: 7 2.656 1.469 0.318 0.443 0.667 0.500 CB 0.891 7 residues pruned to eliminate duplicates Z: 23 15.213 1.958 0.574 0.458 0.864 0.591 CB 1.272 23 residues pruned to eliminate duplicates Z: 30 17.841 1.985 0.592 0.447 0.897 0.690 CB 1.235 30 residues pruned to eliminate duplicates Z: 21 21.353 1.989 0.607 0.565 0.950 0.800 CB 1.477 21 residues pruned to eliminate duplicates Z: 18 18.601 1.879 1.289 0.554 0.824 0.647 CB 1.209 18 residues pruned to eliminate duplicates Z: 24 18.352 1.985 0.771 0.536 0.870 0.652 CB 1.208 24 residues pruned to eliminate duplicates 6 1.610 1.819 -0.142 0.365 0.400 0.400 O 1.335 ? Z: 7 10.681 1.902 1.225 0.626 0.833 0.833 CB 1.098 7 residues pruned to eliminate duplicates Z: 11 20.210 1.999 1.049 0.697 0.900 0.800 CB 1.449 11 residues pruned to eliminate duplicates 7 1.540 1.636 0.584 0.247 0.500 0.500 CB 0.649 ? Z: 20 10.782 1.776 0.580 0.389 0.895 0.526 CB 1.109 20 residues pruned to eliminate duplicates Z: 8 5.030 1.581 0.509 0.480 0.857 0.714 CB 0.949 Z: 34 23.499 2.036 0.636 0.591 0.939 0.788 CB 1.199 34 residues pruned to eliminate duplicates Z: 6 4.950 1.712 -0.194 0.735 1.000 0.600 CB 1.299 Z: 25 22.301 2.086 0.591 0.560 0.875 0.583 CA 1.479 21 residues pruned to eliminate duplicates Z: 21 8.969 1.747 0.393 0.356 0.850 0.550 CB 1.133 21 residues pruned to eliminate duplicates Z: 17 13.712 1.971 0.489 0.577 0.812 0.625 CB 1.335 17 residues pruned to eliminate duplicates Z: 8 8.491 1.856 0.309 0.730 1.000 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 9 13.417 1.897 0.551 0.784 0.875 0.750 CB 1.435 9 residues pruned to eliminate duplicates Z: 9 13.637 1.748 1.070 0.565 0.875 0.750 CA 1.431 9 residues pruned to eliminate duplicates Z: 33 25.833 2.065 0.653 0.515 0.906 0.562 CB 1.453 30 residues pruned to eliminate duplicates Z: 16 6.311 1.648 0.341 0.314 0.733 0.400 CB 1.236 16 residues pruned to eliminate duplicates Z: 18 4.642 1.731 0.439 0.268 0.647 0.353 CB 0.910 18 residues pruned to eliminate duplicates Z: 10 11.215 1.946 0.546 0.398 0.889 0.778 CA 1.556 10 residues pruned to eliminate duplicates Z: 25 21.915 2.066 1.030 0.501 0.792 0.542 CB 1.346 25 residues pruned to eliminate duplicates Z: 32 22.268 2.071 0.685 0.491 0.903 0.645 CB 1.280 32 residues pruned to eliminate duplicates Z: 7 3.079 1.729 -0.221 0.524 0.833 0.500 CB 1.094 Z: 71 31.553 2.028 0.740 0.450 0.857 0.543 CB 1.312 54 residues pruned to eliminate duplicates Z: 31 21.993 1.985 0.699 0.405 0.900 0.733 CB 1.461 31 residues pruned to eliminate duplicates Z: 20 18.827 2.083 0.495 0.535 1.000 0.737 CB 1.340 20 residues pruned to eliminate duplicates Z: 15 16.335 1.996 0.649 0.522 0.857 0.643 CA 1.514 15 residues pruned to eliminate duplicates Z: 9 7.076 1.665 0.364 0.574 0.875 0.500 CA 1.172 9 residues pruned to eliminate duplicates Z: 28 15.463 1.947 0.427 0.384 0.815 0.519 CB 1.487 28 residues pruned to eliminate duplicates Z: 28 20.371 1.993 0.735 0.482 0.852 0.630 CB 1.355 28 residues pruned to eliminate duplicates Z: 8 7.764 1.813 0.362 0.487 0.857 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 24 20.547 1.980 0.725 0.516 0.957 0.696 CB 1.290 24 residues pruned to eliminate duplicates Z: 6 6.499 1.613 0.922 0.629 0.800 0.800 CA 1.038 Z: 24 20.263 1.949 0.555 0.540 0.957 0.783 CB 1.402 24 residues pruned to eliminate duplicates Z: 15 6.476 1.592 0.358 0.447 0.714 0.429 CB 1.184 15 residues pruned to eliminate duplicates Z: 50 22.697 1.928 0.561 0.439 0.898 0.571 CB 1.277 50 residues pruned to eliminate duplicates Z: 23 19.116 1.960 0.511 0.484 1.000 0.636 CB 1.399 23 residues pruned to eliminate duplicates Z: 11 14.983 1.904 0.626 0.607 0.900 0.700 CB 1.537 12 residues pruned to eliminate duplicates Z: 23 19.150 1.981 0.582 0.495 0.955 0.727 CB 1.372 23 residues pruned to eliminate duplicates Z: 7 7.162 1.597 0.711 0.623 1.000 0.667 CB 0.953 7 residues pruned to eliminate duplicates Z: 31 20.697 1.978 0.585 0.448 0.900 0.533 CB 1.413 31 residues pruned to eliminate duplicates Z: 7 3.346 1.512 0.920 0.330 0.500 0.333 CA 1.134 7 residues pruned to eliminate duplicates Z: 26 18.666 1.896 0.551 0.481 0.960 0.640 CB 1.348 26 residues pruned to eliminate duplicates Z: 10 15.108 1.935 0.545 0.726 0.889 0.889 CB 1.546 10 residues pruned to eliminate duplicates Z: 22 20.157 2.084 0.618 0.524 1.000 0.810 CB 1.274 22 residues pruned to eliminate duplicates Z: 46 28.878 2.201 0.756 0.425 0.867 0.622 CB 1.389 56 residues pruned to eliminate duplicates Z: 7 9.856 1.797 0.785 0.573 1.000 0.833 CB 1.169 Z: 9 7.068 1.581 0.606 0.379 0.875 0.375 CB 1.279 9 residues pruned to eliminate duplicates Z: 8 5.209 1.680 -0.262 0.788 1.000 0.857 CB 1.233 11 residues pruned to eliminate duplicates Z: 17 19.624 2.079 0.558 0.574 0.938 0.688 CB 1.505 17 residues pruned to eliminate duplicates Z: 14 13.830 2.026 0.447 0.639 1.000 0.846 CB 1.149 14 residues pruned to eliminate duplicates Z: 12 15.402 1.982 0.630 0.559 1.000 0.909 CB 1.357 12 residues pruned to eliminate duplicates Z: 28 13.369 2.153 0.534 0.342 0.778 0.481 CB 1.190 28 residues pruned to eliminate duplicates Z: 17 15.389 1.843 0.783 0.513 0.875 0.562 CB 1.321 24 residues pruned to eliminate duplicates Z: 24 17.605 2.009 0.493 0.545 0.913 0.783 CB 1.283 24 residues pruned to eliminate duplicates Z: 19 11.435 1.910 0.737 0.283 0.833 0.444 CB 1.245 19 residues pruned to eliminate duplicates Z: 9 5.983 1.810 0.059 0.440 0.875 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 8 5.031 1.619 0.281 0.541 0.714 0.714 C 1.233 Z: 10 16.684 1.950 0.633 0.698 1.000 0.889 CB 1.458 Z: 11 7.371 1.444 1.212 0.451 0.800 0.500 CB 0.960 7 residues pruned to eliminate duplicates Z: 7 12.912 1.715 0.843 0.734 1.000 0.833 N 1.351 6 residues pruned to eliminate duplicates Z: 9 9.113 1.909 0.633 0.543 1.000 1.000 CB 0.991 9 residues pruned to eliminate duplicates Z: 8 5.753 1.697 0.283 0.650 0.857 0.571 N 1.013 8 residues pruned to eliminate duplicates 6 0.732 1.271 -0.104 0.298 0.800 0.600 CB 0.450 ? Z: 6 4.828 1.783 -0.205 0.731 1.000 0.400 C 1.237 Z: 24 13.007 1.759 0.725 0.467 0.783 0.609 CB 1.182 24 residues pruned to eliminate duplicates Z: 21 20.422 2.032 0.741 0.566 0.950 0.700 CB 1.274 21 residues pruned to eliminate duplicates Z: 14 19.708 2.287 0.745 0.515 0.846 0.692 CB 1.595 14 residues pruned to eliminate duplicates 9 1.799 1.425 -0.006 0.445 0.875 0.625 CB 0.543 ? Z: 26 16.607 2.098 0.632 0.398 0.800 0.520 CB 1.350 26 residues pruned to eliminate duplicates Z: 36 20.430 2.023 0.484 0.531 0.943 0.743 CB 1.184 35 residues pruned to eliminate duplicates Z: 10 6.866 1.727 -0.116 0.615 0.889 0.778 N 1.513 10 residues pruned to eliminate duplicates Z: 20 14.041 2.072 0.500 0.414 0.895 0.526 CB 1.267 20 residues pruned to eliminate duplicates Z: 7 8.116 1.821 0.150 0.815 0.833 0.833 CB 1.443 7 residues pruned to eliminate duplicates 6 1.830 1.892 -0.381 0.311 0.800 0.200 CB 1.078 ? Z: 8 16.534 2.075 0.605 0.779 1.000 0.857 CB 1.467 8 residues pruned to eliminate duplicates Z: 12 12.713 2.092 0.613 0.316 0.818 0.364 CA 1.701 12 residues pruned to eliminate duplicates Z: 6 5.773 1.818 -0.273 0.836 1.000 0.600 CB 1.463 Z: 23 9.684 2.049 0.301 0.273 0.773 0.500 CB 1.296 23 residues pruned to eliminate duplicates Z: 6 3.822 1.460 0.520 0.492 0.800 0.400 C 0.971 Z: 6 5.366 1.778 -0.277 0.728 1.000 0.800 N 1.520 Z: 22 19.627 2.021 0.686 0.506 0.952 0.810 CB 1.312 22 residues pruned to eliminate duplicates 6 1.643 1.721 0.131 0.469 0.600 0.400 CB 0.649 ? Z: 13 18.063 2.044 0.794 0.584 0.833 0.750 CA 1.574 13 residues pruned to eliminate duplicates Z: 10 4.747 1.501 0.205 0.397 0.889 0.667 O 1.098 Z: 26 16.979 1.944 0.720 0.525 0.880 0.800 CB 1.126 26 residues pruned to eliminate duplicates Z: 7 6.014 1.834 0.563 0.506 0.667 0.500 CA 1.277 7 residues pruned to eliminate duplicates Z: 11 8.136 1.612 0.444 0.368 0.900 0.500 CB 1.414 11 residues pruned to eliminate duplicates Z: 12 11.316 1.853 0.933 0.522 0.727 0.636 CA 1.281 12 residues pruned to eliminate duplicates Z: 6 6.601 1.715 -0.087 0.826 1.000 0.800 CB 1.422 Z: 10 6.921 1.844 0.312 0.448 0.889 0.444 CB 1.132 4 residues pruned to eliminate duplicates Z: 21 14.109 1.727 0.431 0.516 0.950 0.700 CB 1.322 21 residues pruned to eliminate duplicates Z: 13 10.211 1.784 0.654 0.400 0.833 0.583 CB 1.332 13 residues pruned to eliminate duplicates Z: 27 22.482 1.933 0.818 0.452 0.923 0.731 CB 1.428 27 residues pruned to eliminate duplicates Z: 9 3.218 1.537 0.058 0.553 0.750 0.625 CB 0.886 9 residues pruned to eliminate duplicates Z: 9 2.850 1.623 0.028 0.556 0.875 0.625 CB 0.653 9 residues pruned to eliminate duplicates Z: 6 3.589 1.399 0.484 0.492 1.000 0.400 CA 0.780 Z: 43 27.621 2.056 0.740 0.497 0.857 0.524 CB 1.394 43 residues pruned to eliminate duplicates Z: 6 11.196 1.631 1.137 0.786 1.000 0.600 CA 1.117 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 7.932 1.526 0.945 0.535 0.700 0.500 CB 1.166 11 residues pruned to eliminate duplicates Z: 7 13.036 2.072 0.809 0.608 0.833 0.667 CB 1.537 7 residues pruned to eliminate duplicates Z: 33 25.511 2.070 0.755 0.533 0.938 0.688 CB 1.281 33 residues pruned to eliminate duplicates Z: 11 13.196 2.006 0.581 0.585 0.800 0.600 CB 1.516 11 residues pruned to eliminate duplicates Z: 10 11.989 2.035 0.652 0.589 0.778 0.667 CB 1.404 10 residues pruned to eliminate duplicates Z: 9 17.064 2.095 0.875 0.696 0.875 0.875 CB 1.467 9 residues pruned to eliminate duplicates Z: 7 3.816 1.411 0.714 0.494 0.833 0.667 CA 0.777 7 residues pruned to eliminate duplicates Z: 8 14.317 1.956 1.113 0.681 0.857 0.714 CA 1.293 8 residues pruned to eliminate duplicates Z: 21 20.495 2.137 0.773 0.540 0.850 0.550 CB 1.369 21 residues pruned to eliminate duplicates Z: 21 18.851 2.199 0.651 0.538 0.800 0.600 CB 1.398 21 residues pruned to eliminate duplicates Z: 22 17.675 2.160 0.500 0.543 0.810 0.571 CB 1.410 22 residues pruned to eliminate duplicates Z: 15 10.804 2.171 0.522 0.425 0.714 0.500 CA 1.323 15 residues pruned to eliminate duplicates Z: 20 19.273 2.159 0.753 0.488 0.842 0.526 CA 1.404 20 residues pruned to eliminate duplicates Z: 20 18.903 2.215 0.625 0.500 0.842 0.579 CA 1.430 20 residues pruned to eliminate duplicates Z: 25 21.952 2.094 0.698 0.502 0.875 0.583 CB 1.436 33 residues pruned to eliminate duplicates Z: 6 2.439 1.534 0.688 0.100 0.800 0.400 CA 0.878 6 residues pruned to eliminate duplicates Z: 34 25.475 2.082 0.636 0.499 0.879 0.636 CB 1.484 80 residues pruned to eliminate duplicates Z: 15 15.208 1.835 0.745 0.526 0.929 0.571 CB 1.333 15 residues pruned to eliminate duplicates Z: 11 19.942 2.116 1.080 0.563 0.900 0.700 CB 1.497 11 residues pruned to eliminate duplicates Z: 12 18.026 2.048 0.907 0.577 0.909 0.727 CB 1.422 12 residues pruned to eliminate duplicates Z: 12 15.400 2.076 0.802 0.540 0.909 0.727 CA 1.313 12 residues pruned to eliminate duplicates Z: 9 21.429 2.105 1.249 0.695 1.000 0.875 CB 1.339 9 residues pruned to eliminate duplicates Z: 13 16.652 2.026 0.749 0.574 0.917 0.667 CA 1.378 13 residues pruned to eliminate duplicates Z: 23 12.709 2.185 0.520 0.352 0.773 0.409 CB 1.240 23 residues pruned to eliminate duplicates Z: 65 30.181 2.116 0.624 0.394 0.875 0.531 CB 1.404 65 residues pruned to eliminate duplicates Z: 14 11.349 2.095 0.463 0.413 0.846 0.308 CB 1.329 14 residues pruned to eliminate duplicates Z: 47 29.145 2.177 0.750 0.466 0.826 0.609 CB 1.413 47 residues pruned to eliminate duplicates Z: 62 33.113 2.095 0.852 0.444 0.885 0.525 CB 1.307 48 residues pruned to eliminate duplicates Z: 38 25.482 2.209 0.574 0.459 0.865 0.622 CB 1.453 38 residues pruned to eliminate duplicates Z: 41 26.058 2.230 0.692 0.410 0.825 0.500 CB 1.455 41 residues pruned to eliminate duplicates Z: 12 8.779 2.085 0.640 0.323 0.636 0.455 CA 1.478 12 residues pruned to eliminate duplicates Z: 8 17.020 2.262 0.946 0.518 1.000 0.714 CB 1.436 8 residues pruned to eliminate duplicates Z: 12 8.179 2.049 0.798 0.309 0.636 0.364 CB 1.300 12 residues pruned to eliminate duplicates Z: 27 21.901 2.254 0.625 0.455 0.885 0.577 CB 1.389 27 residues pruned to eliminate duplicates Z: 37 26.104 2.256 0.627 0.439 0.889 0.556 CB 1.420 37 residues pruned to eliminate duplicates Z: 38 22.909 2.238 0.681 0.430 0.784 0.568 CB 1.374 38 residues pruned to eliminate duplicates Z: 37 27.474 2.274 0.714 0.459 0.889 0.583 CB 1.377 37 residues pruned to eliminate duplicates Z: 37 26.091 2.282 0.589 0.453 0.861 0.639 CB 1.461 37 residues pruned to eliminate duplicates Z: 29 22.371 2.206 0.631 0.456 0.893 0.607 CB 1.377 29 residues pruned to eliminate duplicates Z: 38 27.062 2.214 0.678 0.442 0.919 0.622 CB 1.384 38 residues pruned to eliminate duplicates Z: 28 18.948 2.212 0.629 0.449 0.778 0.630 CB 1.370 28 residues pruned to eliminate duplicates Z: 39 28.863 2.212 0.759 0.447 0.895 0.500 CB 1.422 39 residues pruned to eliminate duplicates Z: 49 32.728 2.203 0.776 0.482 0.896 0.625 CB 1.373 49 residues pruned to eliminate duplicates Z: 27 20.237 2.045 0.564 0.527 0.962 0.577 CB 1.257 41 residues pruned to eliminate duplicates Z: 27 23.042 2.234 0.706 0.469 0.846 0.577 CB 1.446 27 residues pruned to eliminate duplicates Z: 48 34.316 2.213 0.868 0.457 0.872 0.638 CB 1.450 48 residues pruned to eliminate duplicates Z: 19 19.140 2.145 0.557 0.527 0.944 0.667 CB 1.393 19 residues pruned to eliminate duplicates Z: 20 20.307 2.167 0.519 0.543 1.000 0.632 CB 1.356 20 residues pruned to eliminate duplicates Z: 24 30.943 2.184 0.877 0.613 1.000 0.739 CB 1.414 24 residues pruned to eliminate duplicates Z: 48 27.826 2.121 0.762 0.448 0.830 0.532 CB 1.381 48 residues pruned to eliminate duplicates Z: 19 30.043 2.246 0.847 0.573 1.000 0.667 CB 1.590 19 residues pruned to eliminate duplicates Z: 19 27.287 2.180 0.810 0.544 1.000 0.611 CB 1.562 19 residues pruned to eliminate duplicates Z: 21 27.373 2.186 0.965 0.526 0.950 0.600 CB 1.462 21 residues pruned to eliminate duplicates Z: 21 25.811 2.149 0.742 0.531 1.000 0.650 CB 1.495 21 residues pruned to eliminate duplicates Z: 39 26.619 2.213 0.728 0.432 0.842 0.553 CB 1.440 39 residues pruned to eliminate duplicates Z: 37 27.504 2.270 0.708 0.453 0.833 0.556 CB 1.490 37 residues pruned to eliminate duplicates Z: 19 29.834 2.240 0.894 0.607 1.000 0.667 CB 1.497 19 residues pruned to eliminate duplicates Z: 19 25.707 2.214 0.795 0.587 0.944 0.611 CB 1.485 19 residues pruned to eliminate duplicates Z: 19 28.680 2.198 0.854 0.614 1.000 0.611 CB 1.490 19 residues pruned to eliminate duplicates Z: 19 22.639 2.106 0.773 0.596 0.833 0.500 CB 1.564 19 residues pruned to eliminate duplicates Z: 23 16.069 2.010 0.468 0.416 0.909 0.636 CB 1.395 23 residues pruned to eliminate duplicates Z: 23 21.295 2.031 0.641 0.476 0.955 0.773 CB 1.462 23 residues pruned to eliminate duplicates Z: 34 21.035 1.916 0.834 0.423 0.848 0.697 CB 1.330 34 residues pruned to eliminate duplicates Z: 42 32.150 2.099 0.746 0.554 0.927 0.659 CB 1.404 42 residues pruned to eliminate duplicates Z: 35 26.626 1.983 0.840 0.467 0.971 0.647 CB 1.334 35 residues pruned to eliminate duplicates Z: 22 21.213 2.071 0.758 0.507 0.905 0.857 CB 1.395 22 residues pruned to eliminate duplicates Z: 32 24.452 2.048 0.867 0.432 0.903 0.645 CB 1.364 32 residues pruned to eliminate duplicates Z: 27 24.495 2.021 0.818 0.439 0.923 0.808 CB 1.509 27 residues pruned to eliminate duplicates Z: 31 24.401 2.074 0.738 0.463 0.867 0.567 CB 1.482 31 residues pruned to eliminate duplicates Z: 23 23.296 2.034 0.718 0.515 0.955 0.818 CB 1.467 23 residues pruned to eliminate duplicates Z: 27 20.674 2.009 0.604 0.434 0.923 0.731 CB 1.460 27 residues pruned to eliminate duplicates Z: 24 23.646 1.984 0.717 0.526 1.000 0.826 CB 1.411 24 residues pruned to eliminate duplicates Z: 33 20.449 1.957 0.699 0.370 0.875 0.656 CB 1.427 33 residues pruned to eliminate duplicates Z: 23 24.819 2.002 0.698 0.610 1.000 0.727 CB 1.402 23 residues pruned to eliminate duplicates Z: 35 16.528 1.901 0.623 0.377 0.853 0.618 CB 1.229 35 residues pruned to eliminate duplicates Z: 43 28.485 2.063 0.676 0.552 0.857 0.714 CB 1.410 43 residues pruned to eliminate duplicates Z: 24 23.252 1.986 0.644 0.547 1.000 0.783 CB 1.418 24 residues pruned to eliminate duplicates Z: 43 23.930 1.945 0.688 0.398 0.857 0.571 CB 1.461 43 residues pruned to eliminate duplicates Z: 42 31.312 2.081 0.732 0.535 0.902 0.683 CB 1.453 42 residues pruned to eliminate duplicates Z: 33 16.579 1.947 0.643 0.350 0.875 0.469 CB 1.231 33 residues pruned to eliminate duplicates Z: 25 24.777 1.964 0.858 0.537 1.000 0.750 CB 1.336 25 residues pruned to eliminate duplicates Z: 28 19.502 1.943 0.642 0.424 0.889 0.630 CB 1.432 28 residues pruned to eliminate duplicates Z: 29 21.048 1.856 0.829 0.452 0.929 0.643 CB 1.325 29 residues pruned to eliminate duplicates Z: 30 23.401 1.983 0.725 0.464 0.931 0.724 CB 1.416 30 residues pruned to eliminate duplicates Z: 31 23.680 1.997 0.683 0.471 0.900 0.600 CB 1.472 31 residues pruned to eliminate duplicates Z: 27 21.184 2.061 0.740 0.535 0.808 0.500 CB 1.386 27 residues pruned to eliminate duplicates Z: 24 20.665 2.091 0.820 0.506 0.826 0.565 CB 1.362 24 residues pruned to eliminate duplicates Z: 25 19.327 2.059 0.839 0.515 0.750 0.583 CB 1.368 25 residues pruned to eliminate duplicates Z: 31 20.911 2.047 0.723 0.526 0.800 0.600 CB 1.319 31 residues pruned to eliminate duplicates Z: 26 20.357 2.085 0.846 0.507 0.760 0.560 CB 1.382 26 residues pruned to eliminate duplicates Z: 28 20.320 1.996 0.982 0.507 0.778 0.519 CB 1.261 28 residues pruned to eliminate duplicates Z: 22 19.493 2.144 0.660 0.514 0.857 0.571 CB 1.375 22 residues pruned to eliminate duplicates Z: 18 16.214 2.109 0.674 0.486 0.765 0.529 CB 1.478 18 residues pruned to eliminate duplicates Z: 25 22.129 2.046 0.959 0.561 0.792 0.583 CB 1.342 25 residues pruned to eliminate duplicates Z: 36 26.153 2.056 0.812 0.501 0.829 0.543 CB 1.431 36 residues pruned to eliminate duplicates Z: 19 18.030 2.068 0.840 0.504 0.778 0.444 CB 1.429 19 residues pruned to eliminate duplicates Z: 18 15.565 2.072 0.801 0.466 0.765 0.471 CB 1.369 18 residues pruned to eliminate duplicates Z: 21 16.396 2.041 0.725 0.474 0.800 0.450 CB 1.336 21 residues pruned to eliminate duplicates Z: 24 24.512 2.112 0.996 0.548 0.826 0.522 CB 1.401 24 residues pruned to eliminate duplicates Z: 17 21.193 2.134 0.879 0.550 0.875 0.562 CB 1.438 17 residues pruned to eliminate duplicates Z: 18 21.733 2.095 0.867 0.569 0.882 0.353 CB 1.429 18 residues pruned to eliminate duplicates Z: 20 17.243 2.012 0.737 0.535 0.789 0.526 CB 1.385 20 residues pruned to eliminate duplicates Z: 18 22.114 2.104 0.908 0.604 0.824 0.588 CB 1.469 18 residues pruned to eliminate duplicates Z: 38 23.812 2.043 0.713 0.452 0.865 0.541 CB 1.359 38 residues pruned to eliminate duplicates Z: 13 12.332 1.925 0.574 0.374 0.917 0.750 CA 1.467 13 residues pruned to eliminate duplicates Z: 38 27.084 2.090 0.782 0.532 0.865 0.595 CB 1.339 38 residues pruned to eliminate duplicates Z: 45 26.997 2.097 0.752 0.451 0.864 0.568 CB 1.349 45 residues pruned to eliminate duplicates Z: 18 17.548 2.024 0.586 0.456 0.941 0.588 CB 1.473 18 residues pruned to eliminate duplicates Z: 25 13.091 2.032 0.544 0.333 0.792 0.583 CB 1.291 25 residues pruned to eliminate duplicates Z: 46 27.303 2.118 0.815 0.451 0.822 0.556 CB 1.355 46 residues pruned to eliminate duplicates Z: 26 15.290 1.983 0.552 0.377 0.800 0.560 CB 1.417 26 residues pruned to eliminate duplicates Z: 14 18.047 2.083 0.654 0.501 0.923 0.692 CA 1.573 14 residues pruned to eliminate duplicates Z: 21 16.663 2.099 0.631 0.385 0.850 0.600 CB 1.447 21 residues pruned to eliminate duplicates Z: 21 18.055 2.097 0.562 0.393 0.950 0.550 CB 1.453 21 residues pruned to eliminate duplicates Z: 22 15.305 2.053 0.652 0.388 0.810 0.524 CB 1.370 22 residues pruned to eliminate duplicates Z: 28 25.708 2.120 0.752 0.529 0.889 0.593 CB 1.457 28 residues pruned to eliminate duplicates Z: 33 26.437 2.071 0.754 0.525 0.844 0.562 CB 1.488 33 residues pruned to eliminate duplicates Z: 31 14.949 1.959 0.432 0.394 0.800 0.567 CB 1.361 40 residues pruned to eliminate duplicates Z: 52 27.071 2.087 0.644 0.468 0.824 0.549 CB 1.385 52 residues pruned to eliminate duplicates Z: 31 16.381 2.047 0.495 0.370 0.767 0.500 CB 1.465 31 residues pruned to eliminate duplicates Z: 7 2.739 2.019 0.328 0.083 0.667 0.333 CB 1.072 7 residues pruned to eliminate duplicates Z: 39 22.529 2.067 0.751 0.418 0.789 0.526 CB 1.392 39 residues pruned to eliminate duplicates Z: 46 27.991 2.085 0.863 0.476 0.822 0.622 CB 1.339 46 residues pruned to eliminate duplicates Z: 45 28.107 2.110 0.818 0.481 0.841 0.682 CB 1.338 45 residues pruned to eliminate duplicates Z: 21 10.098 1.861 0.393 0.356 0.800 0.400 CB 1.272 21 residues pruned to eliminate duplicates Z: 29 20.689 2.072 0.509 0.470 0.893 0.643 CB 1.443 29 residues pruned to eliminate duplicates Z: 10 6.198 1.876 0.210 0.489 0.667 0.444 N 1.380 Z: 6 3.971 1.351 0.663 0.469 0.800 0.400 O 1.020 6 residues pruned to eliminate duplicates Z: 9 12.444 1.874 0.617 0.789 0.875 0.625 CB 1.288 10 residues pruned to eliminate duplicates Z: 6 5.106 1.428 0.886 0.473 1.000 0.800 CB 0.871 6 residues pruned to eliminate duplicates Z: 22 19.761 2.087 0.647 0.522 1.000 0.762 CB 1.227 22 residues pruned to eliminate duplicates Z: 24 19.082 1.983 0.559 0.536 0.957 0.652 CB 1.298 24 residues pruned to eliminate duplicates Z: 24 18.458 2.004 0.673 0.500 0.870 0.696 CB 1.320 24 residues pruned to eliminate duplicates Z: 22 20.791 2.093 0.719 0.552 1.000 0.810 CB 1.199 22 residues pruned to eliminate duplicates Z: 22 19.948 2.101 0.564 0.555 1.000 0.714 CB 1.256 22 residues pruned to eliminate duplicates Z: 24 18.087 2.045 0.604 0.560 0.913 0.739 CB 1.188 24 residues pruned to eliminate duplicates Z: 22 19.803 2.111 0.656 0.512 0.952 0.762 CB 1.283 22 residues pruned to eliminate duplicates Z: 33 23.262 2.070 0.690 0.510 0.969 0.781 CB 1.201 33 residues pruned to eliminate duplicates Z: 16 16.848 2.138 0.544 0.530 1.000 0.867 CB 1.279 16 residues pruned to eliminate duplicates Z: 14 16.919 2.109 0.718 0.591 1.000 0.923 CB 1.187 14 residues pruned to eliminate duplicates Z: 22 20.912 2.117 0.620 0.540 1.000 0.857 CB 1.279 22 residues pruned to eliminate duplicates Z: 23 16.325 2.086 0.385 0.425 0.909 0.500 CB 1.432 23 residues pruned to eliminate duplicates Z: 33 22.747 2.049 0.581 0.515 0.969 0.562 CB 1.263 42 residues pruned to eliminate duplicates Z: 7 3.197 1.510 0.252 0.196 0.833 0.500 C 1.191 7 residues pruned to eliminate duplicates Z: 13 13.213 1.877 0.717 0.535 0.833 0.583 CB 1.372 13 residues pruned to eliminate duplicates Z: 15 19.816 2.163 0.705 0.575 0.929 0.786 CB 1.438 15 residues pruned to eliminate duplicates Z: 11 24.029 2.172 0.713 0.689 1.000 0.800 CB 1.719 11 residues pruned to eliminate duplicates Z: 15 9.585 1.842 0.306 0.370 0.857 0.571 CB 1.428 15 residues pruned to eliminate duplicates Z: 39 19.192 1.911 0.516 0.478 0.895 0.605 CB 1.228 39 residues pruned to eliminate duplicates Z: 15 19.179 2.074 0.680 0.505 0.929 0.714 CB 1.576 15 residues pruned to eliminate duplicates Z: 28 22.129 2.034 0.632 0.501 0.926 0.593 CB 1.384 28 residues pruned to eliminate duplicates Z: 25 19.197 1.953 0.797 0.454 0.833 0.500 CB 1.404 25 residues pruned to eliminate duplicates Z: 16 14.624 1.977 0.775 0.511 0.800 0.600 CB 1.330 16 residues pruned to eliminate duplicates Z: 9 13.537 1.891 1.121 0.569 0.750 0.625 N 1.488 9 residues pruned to eliminate duplicates Z: 24 19.073 2.116 0.698 0.549 0.783 0.609 CB 1.348 24 residues pruned to eliminate duplicates Z: 25 21.049 2.049 0.746 0.503 0.875 0.583 CB 1.369 25 residues pruned to eliminate duplicates Z: 15 14.906 2.051 0.678 0.515 0.786 0.429 CA 1.451 15 residues pruned to eliminate duplicates Z: 19 19.723 2.120 0.643 0.553 0.833 0.667 CB 1.520 19 residues pruned to eliminate duplicates Z: 28 21.246 2.029 0.727 0.472 0.815 0.556 CB 1.473 28 residues pruned to eliminate duplicates Z: 33 25.715 2.014 0.697 0.527 0.906 0.562 CB 1.429 33 residues pruned to eliminate duplicates Z: 11 14.759 1.996 0.622 0.651 0.900 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 37 23.572 2.068 0.658 0.485 0.806 0.611 CB 1.444 37 residues pruned to eliminate duplicates 6 1.678 1.758 0.287 0.234 0.600 0.400 CA 0.753 ? Z: 7 7.119 1.613 1.019 0.432 0.833 0.500 CB 1.149 Z: 6 3.518 1.360 0.576 0.427 1.000 0.600 N 0.792 14 residues pruned to eliminate duplicates 195 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 177 CC for partial structure against native data = 34.25 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.431, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.500, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.595, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1353 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 294 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 19.978 2.165 0.821 0.574 0.846 0.462 CB 1.546 B: 45 27.538 2.087 0.923 0.436 0.773 0.591 CB 1.430 13 residues pruned to eliminate duplicates C: 29 22.127 2.071 0.921 0.555 0.786 0.607 CB 1.267 29 residues pruned to eliminate duplicates D: 16 9.685 1.922 0.489 0.458 0.800 0.667 CB 1.140 E: 10 26.059 2.237 1.268 0.618 1.000 0.667 CB 1.531 10 residues pruned to eliminate duplicates F: 60 37.455 2.175 0.795 0.463 0.915 0.644 CB 1.417 G: 8 10.617 1.940 0.851 0.560 0.714 0.571 CA 1.475 H: 27 20.597 1.921 0.776 0.539 0.885 0.538 CB 1.289 8 residues pruned to eliminate duplicates I: 11 19.035 1.974 0.921 0.619 0.900 0.800 CB 1.575 8 residues pruned to eliminate duplicates J: 22 25.643 2.199 0.980 0.568 0.762 0.571 CB 1.580 22 residues pruned to eliminate duplicates K: 10 12.990 1.875 0.775 0.533 0.889 0.444 CB 1.416 10 residues pruned to eliminate duplicates L: 56 28.507 2.163 0.615 0.402 0.873 0.673 CB 1.398 56 residues pruned to eliminate duplicates M: 11 6.919 1.513 0.856 0.405 0.900 0.500 CB 0.957 11 residues pruned to eliminate duplicates N: 13 14.261 2.198 0.760 0.366 0.833 0.583 CB 1.476 13 residues pruned to eliminate duplicates O: 28 18.351 1.928 0.947 0.436 0.815 0.556 CB 1.234 28 residues pruned to eliminate duplicates P: 11 13.048 1.940 0.794 0.554 0.800 0.600 CB 1.406 11 residues pruned to eliminate duplicates Q: 17 17.806 1.954 1.173 0.582 0.812 0.625 CB 1.193 17 residues pruned to eliminate duplicates R: 23 18.034 2.086 0.631 0.420 0.864 0.500 CB 1.423 23 residues pruned to eliminate duplicates S: 34 18.250 1.937 0.492 0.489 0.909 0.545 CB 1.223 24 residues pruned to eliminate duplicates T: 21 15.674 1.934 0.522 0.554 0.850 0.500 CB 1.329 21 residues pruned to eliminate duplicates U: 23 21.295 2.061 0.770 0.454 0.864 0.682 CB 1.510 23 residues pruned to eliminate duplicates V: 34 21.487 1.980 0.733 0.442 0.879 0.606 CB 1.316 99 residues pruned to eliminate duplicates W: 14 10.962 1.894 0.928 0.449 0.692 0.692 CB 1.268 X: 29 18.659 2.053 0.901 0.477 0.786 0.571 CB 1.177 Y: 19 15.491 2.002 0.788 0.497 0.778 0.556 CB 1.316 Z: 8 11.571 1.993 0.456 0.697 0.857 0.714 CB 1.469 Z: 25 15.365 1.975 0.498 0.372 0.833 0.583 CB 1.459 32 residues pruned to eliminate duplicates Z: 21 21.587 2.027 0.760 0.506 0.950 0.600 CB 1.415 21 residues pruned to eliminate duplicates Z: 7 16.800 1.938 0.754 0.728 1.000 0.667 CB 1.643 9 residues pruned to eliminate duplicates Z: 18 8.990 1.847 0.529 0.379 0.765 0.412 CB 1.149 Z: 22 18.199 2.048 0.613 0.536 0.905 0.762 CB 1.283 12 residues pruned to eliminate duplicates Z: 28 20.784 2.097 0.600 0.489 0.889 0.556 CB 1.355 28 residues pruned to eliminate duplicates Z: 11 13.177 2.076 0.543 0.436 0.800 0.500 CB 1.738 11 residues pruned to eliminate duplicates Z: 21 17.803 1.912 0.835 0.526 0.800 0.600 CB 1.382 21 residues pruned to eliminate duplicates Z: 21 16.775 2.020 0.842 0.519 0.750 0.650 CA 1.318 21 residues pruned to eliminate duplicates Z: 12 12.967 2.010 0.842 0.462 0.818 0.636 CB 1.341 16 residues pruned to eliminate duplicates Z: 13 20.920 2.001 0.994 0.610 0.917 0.667 CA 1.487 10 residues pruned to eliminate duplicates Z: 8 5.284 1.844 -0.106 0.756 0.857 0.429 CB 1.125 Z: 8 11.718 1.931 0.731 0.735 1.000 0.714 CB 1.073 9 residues pruned to eliminate duplicates Z: 29 17.235 1.993 0.649 0.367 0.786 0.571 CB 1.455 9 residues pruned to eliminate duplicates Z: 25 13.099 1.963 0.446 0.409 0.792 0.458 CB 1.309 25 residues pruned to eliminate duplicates Z: 23 21.213 2.031 0.816 0.507 0.909 0.773 CB 1.340 23 residues pruned to eliminate duplicates Z: 17 31.843 2.235 0.949 0.632 1.000 0.750 CB 1.614 17 residues pruned to eliminate duplicates Z: 26 20.972 2.033 0.777 0.430 0.880 0.600 CB 1.419 26 residues pruned to eliminate duplicates Z: 24 23.207 2.094 1.034 0.537 0.783 0.565 CB 1.400 24 residues pruned to eliminate duplicates Z: 41 26.894 2.181 0.658 0.410 0.875 0.550 CB 1.476 41 residues pruned to eliminate duplicates Z: 39 37.780 2.191 0.843 0.525 0.947 0.632 CB 1.563 39 residues pruned to eliminate duplicates Z: 16 18.431 2.054 0.851 0.443 0.933 0.667 CB 1.421 15 residues pruned to eliminate duplicates Z: 25 28.266 2.143 1.050 0.565 0.875 0.625 CB 1.409 23 residues pruned to eliminate duplicates Z: 10 7.309 1.926 0.733 0.298 0.667 0.222 CA 1.373 11 residues pruned to eliminate duplicates Z: 7 13.362 1.974 1.340 0.641 0.833 0.833 CB 1.241 9 residues pruned to eliminate duplicates Z: 21 25.499 2.194 0.896 0.619 0.900 0.550 CB 1.361 21 residues pruned to eliminate duplicates Z: 12 8.847 1.935 0.766 0.403 0.727 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 21 16.463 2.100 0.516 0.383 0.900 0.550 CB 1.455 21 residues pruned to eliminate duplicates Z: 19 22.218 2.072 0.888 0.596 0.889 0.611 CB 1.375 19 residues pruned to eliminate duplicates Z: 10 12.006 2.007 0.872 0.503 0.778 0.444 CA 1.366 10 residues pruned to eliminate duplicates Z: 21 15.083 1.909 0.626 0.415 0.850 0.550 CB 1.398 21 residues pruned to eliminate duplicates Z: 17 12.273 1.948 1.040 0.495 0.750 0.562 CB 1.035 12 residues pruned to eliminate duplicates Z: 11 10.410 2.022 0.631 0.568 0.800 0.700 CB 1.169 8 residues pruned to eliminate duplicates Z: 23 22.041 2.108 0.817 0.481 0.864 0.591 CB 1.448 23 residues pruned to eliminate duplicates Z: 17 9.709 1.850 0.660 0.433 0.750 0.438 CB 1.129 17 residues pruned to eliminate duplicates Z: 23 16.282 1.991 0.637 0.519 0.864 0.682 CB 1.210 23 residues pruned to eliminate duplicates Z: 11 12.302 2.170 0.276 0.546 1.000 0.500 CB 1.343 11 residues pruned to eliminate duplicates Z: 8 3.295 1.681 -0.153 0.536 0.857 0.571 CB 0.984 Z: 7 8.128 1.756 0.614 0.773 0.833 0.833 CB 1.103 7 residues pruned to eliminate duplicates Z: 32 18.818 2.025 0.700 0.424 0.839 0.516 CB 1.267 32 residues pruned to eliminate duplicates Z: 28 28.157 2.094 1.027 0.566 0.889 0.704 CB 1.347 45 residues pruned to eliminate duplicates Z: 17 20.412 2.007 1.112 0.534 0.812 0.562 CA 1.433 22 residues pruned to eliminate duplicates Z: 10 6.874 1.709 0.037 0.605 1.000 0.444 CB 1.170 5 residues pruned to eliminate duplicates Z: 40 26.080 1.979 0.760 0.510 0.846 0.590 CB 1.403 15 residues pruned to eliminate duplicates Z: 7 10.842 1.739 0.766 0.631 1.000 0.667 O 1.274 Z: 19 10.717 1.878 0.453 0.448 0.778 0.444 CB 1.255 19 residues pruned to eliminate duplicates Z: 31 17.866 2.176 0.518 0.402 0.867 0.500 CB 1.263 31 residues pruned to eliminate duplicates Z: 35 25.313 2.018 0.881 0.452 0.824 0.647 CB 1.458 35 residues pruned to eliminate duplicates Z: 11 15.358 1.919 1.263 0.583 0.800 0.700 CB 1.291 Z: 49 31.351 2.046 0.772 0.457 0.896 0.646 CB 1.455 49 residues pruned to eliminate duplicates Z: 21 14.495 2.133 0.617 0.353 0.750 0.400 CB 1.470 21 residues pruned to eliminate duplicates Z: 10 12.204 1.964 0.748 0.596 0.778 0.667 CA 1.390 10 residues pruned to eliminate duplicates Z: 15 19.066 2.071 0.711 0.595 0.857 0.643 CB 1.533 26 residues pruned to eliminate duplicates Z: 26 20.807 2.133 0.649 0.428 0.880 0.480 CB 1.449 26 residues pruned to eliminate duplicates Z: 17 14.692 1.944 0.717 0.548 0.875 0.688 CB 1.200 16 residues pruned to eliminate duplicates Z: 23 16.924 1.970 0.629 0.525 0.955 0.682 CB 1.149 22 residues pruned to eliminate duplicates Z: 6 3.109 1.644 -0.262 0.579 1.000 0.600 CB 1.061 Z: 12 11.505 1.886 0.727 0.519 0.818 0.636 CB 1.277 10 residues pruned to eliminate duplicates Z: 24 18.959 2.039 0.652 0.450 0.870 0.696 CB 1.421 24 residues pruned to eliminate duplicates Z: 37 25.299 2.273 0.556 0.415 0.889 0.583 CB 1.467 37 residues pruned to eliminate duplicates Z: 17 17.333 1.863 0.711 0.464 1.000 0.438 CB 1.410 17 residues pruned to eliminate duplicates Z: 23 13.730 2.055 0.536 0.350 0.773 0.636 CB 1.412 23 residues pruned to eliminate duplicates Z: 8 22.564 2.214 1.178 0.759 1.000 1.000 CA 1.405 8 residues pruned to eliminate duplicates Z: 25 19.785 2.019 0.862 0.490 0.792 0.583 CB 1.370 21 residues pruned to eliminate duplicates Z: 28 18.339 1.985 0.413 0.438 0.815 0.593 CB 1.645 28 residues pruned to eliminate duplicates Z: 19 18.204 1.974 1.111 0.513 0.889 0.611 CB 1.143 Z: 21 16.963 2.119 0.633 0.393 0.850 0.500 CB 1.444 21 residues pruned to eliminate duplicates Z: 11 10.344 1.975 0.367 0.445 0.900 0.900 CB 1.424 11 residues pruned to eliminate duplicates Z: 20 24.113 2.022 0.911 0.615 0.895 0.737 CB 1.435 20 residues pruned to eliminate duplicates Z: 24 13.358 2.093 0.391 0.330 0.826 0.435 CB 1.395 24 residues pruned to eliminate duplicates Z: 8 7.693 1.774 0.048 0.601 1.000 0.571 N 1.422 Z: 23 19.021 1.971 0.742 0.548 0.955 0.727 CB 1.181 23 residues pruned to eliminate duplicates Z: 18 14.808 1.889 0.596 0.487 0.824 0.471 CB 1.466 20 residues pruned to eliminate duplicates Z: 7 17.987 1.920 1.116 0.770 1.000 0.667 CB 1.423 7 residues pruned to eliminate duplicates Z: 6 4.674 1.763 -0.218 0.641 1.000 0.600 C 1.330 6 residues pruned to eliminate duplicates Z: 14 12.411 1.981 0.624 0.522 0.846 0.769 CB 1.238 14 residues pruned to eliminate duplicates Z: 21 26.746 2.253 0.553 0.615 1.000 0.650 CB 1.533 21 residues pruned to eliminate duplicates Z: 28 24.558 2.021 1.105 0.519 0.778 0.556 CB 1.402 28 residues pruned to eliminate duplicates Z: 9 5.343 1.903 0.372 0.346 0.625 0.500 CB 1.369 9 residues pruned to eliminate duplicates Z: 28 21.362 2.112 0.682 0.448 0.815 0.593 CB 1.498 28 residues pruned to eliminate duplicates Z: 6 4.577 1.575 0.296 0.627 0.800 0.800 CA 1.112 6 residues pruned to eliminate duplicates Z: 22 24.856 2.121 0.699 0.530 1.000 0.857 CB 1.462 22 residues pruned to eliminate duplicates Z: 6 2.601 1.710 -0.120 0.465 1.000 0.800 CB 0.800 6 residues pruned to eliminate duplicates Z: 15 11.214 1.859 0.680 0.503 0.857 0.571 CB 1.116 15 residues pruned to eliminate duplicates Z: 11 15.152 2.058 0.744 0.539 0.900 0.600 CB 1.428 11 residues pruned to eliminate duplicates Z: 33 25.992 2.007 0.840 0.480 0.906 0.688 CB 1.401 33 residues pruned to eliminate duplicates Z: 10 10.810 1.938 0.404 0.557 0.889 0.667 CA 1.409 10 residues pruned to eliminate duplicates Z: 56 28.248 2.027 0.638 0.537 0.909 0.709 CB 1.216 54 residues pruned to eliminate duplicates Z: 6 6.555 1.812 0.713 0.665 1.000 1.000 CB 0.811 6 residues pruned to eliminate duplicates Z: 46 29.844 2.235 0.615 0.494 0.844 0.600 CB 1.469 46 residues pruned to eliminate duplicates Z: 39 29.479 1.921 0.770 0.521 0.921 0.553 CA 1.496 39 residues pruned to eliminate duplicates Z: 8 4.619 1.676 -0.244 0.570 1.000 0.571 CB 1.288 Z: 23 20.132 2.033 0.564 0.553 1.000 0.818 CB 1.282 23 residues pruned to eliminate duplicates Z: 19 24.898 2.132 0.760 0.586 1.000 0.833 CB 1.440 19 residues pruned to eliminate duplicates Z: 22 15.420 2.030 0.652 0.391 0.762 0.619 CB 1.478 22 residues pruned to eliminate duplicates Z: 6 2.909 1.712 0.217 0.469 0.600 0.600 CB 1.074 Z: 7 7.684 1.736 0.475 0.657 1.000 0.667 CB 1.058 7 residues pruned to eliminate duplicates Z: 7 7.425 1.691 0.072 0.696 1.000 1.000 CB 1.398 Z: 32 21.160 1.962 0.855 0.530 0.839 0.452 CB 1.209 32 residues pruned to eliminate duplicates Z: 13 9.667 2.008 0.224 0.417 1.000 0.417 CB 1.238 13 residues pruned to eliminate duplicates Z: 19 16.538 1.912 0.686 0.549 0.833 0.500 CA 1.383 19 residues pruned to eliminate duplicates Z: 19 21.054 2.056 0.595 0.604 1.000 0.722 CB 1.372 19 residues pruned to eliminate duplicates Z: 11 13.850 1.995 0.948 0.684 0.800 0.700 CB 1.190 11 residues pruned to eliminate duplicates Z: 8 6.615 1.596 0.460 0.700 1.000 0.857 CB 0.894 Z: 10 9.883 1.838 0.370 0.652 0.889 0.778 CB 1.277 Z: 7 2.856 1.718 -0.008 0.509 0.833 0.500 CB 0.814 Z: 8 13.359 1.842 1.059 0.586 0.857 0.571 CA 1.430 8 residues pruned to eliminate duplicates Z: 27 27.941 2.035 1.094 0.569 0.846 0.615 CB 1.421 46 residues pruned to eliminate duplicates Z: 22 22.398 2.077 0.713 0.559 0.952 0.667 CB 1.362 22 residues pruned to eliminate duplicates Z: 24 20.725 2.003 0.573 0.606 0.957 0.783 CB 1.297 24 residues pruned to eliminate duplicates Z: 11 5.042 1.686 0.307 0.335 0.700 0.300 C 1.238 11 residues pruned to eliminate duplicates Z: 16 14.670 1.982 0.390 0.610 0.933 0.800 CB 1.327 16 residues pruned to eliminate duplicates Z: 6 15.688 1.974 0.991 0.695 1.000 0.200 CB 1.494 6 residues pruned to eliminate duplicates Z: 6 4.777 1.611 0.711 0.476 0.800 0.600 CA 0.993 Z: 46 23.093 2.131 0.633 0.369 0.800 0.511 CB 1.424 54 residues pruned to eliminate duplicates Z: 12 15.020 1.810 0.772 0.568 0.909 0.727 CB 1.454 12 residues pruned to eliminate duplicates Z: 6 11.889 2.010 0.839 0.564 1.000 0.800 CB 1.352 5 residues pruned to eliminate duplicates Z: 11 13.636 1.989 0.517 0.555 0.900 0.500 CB 1.505 11 residues pruned to eliminate duplicates Z: 8 6.965 1.694 0.557 0.427 0.857 0.571 CA 1.256 8 residues pruned to eliminate duplicates Z: 21 23.681 2.054 0.749 0.637 0.950 0.900 CB 1.364 21 residues pruned to eliminate duplicates Z: 6 10.273 2.045 0.475 0.593 1.000 0.800 CA 1.393 6 residues pruned to eliminate duplicates Z: 6 3.943 1.709 -0.427 0.759 1.000 1.000 CB 1.431 8 residues pruned to eliminate duplicates Z: 8 3.107 1.276 0.393 0.438 0.714 0.429 CB 0.986 Z: 7 2.976 1.489 -0.026 0.535 0.833 0.500 CB 0.972 Z: 20 12.111 1.901 0.624 0.464 0.789 0.526 CB 1.182 20 residues pruned to eliminate duplicates Z: 12 8.348 1.910 0.061 0.522 1.000 0.545 CB 1.215 12 residues pruned to eliminate duplicates Z: 30 20.414 1.998 0.656 0.443 0.897 0.517 CB 1.356 37 residues pruned to eliminate duplicates Z: 11 6.274 1.540 0.340 0.517 0.800 0.500 CA 1.182 11 residues pruned to eliminate duplicates Z: 22 19.650 1.989 0.711 0.531 0.952 0.762 CB 1.283 22 residues pruned to eliminate duplicates Z: 27 17.291 2.049 0.626 0.435 0.846 0.577 CB 1.286 27 residues pruned to eliminate duplicates Z: 20 11.193 1.933 0.418 0.489 0.842 0.632 CB 1.125 20 residues pruned to eliminate duplicates Z: 27 19.129 1.954 0.804 0.611 0.885 0.731 CB 1.083 27 residues pruned to eliminate duplicates Z: 22 20.710 2.043 0.701 0.516 1.000 0.810 CB 1.279 22 residues pruned to eliminate duplicates Z: 14 13.769 1.977 0.491 0.547 0.923 0.385 CA 1.340 14 residues pruned to eliminate duplicates Z: 9 17.606 2.045 0.867 0.650 1.000 0.625 CB 1.418 9 residues pruned to eliminate duplicates Z: 6 3.407 1.561 0.612 0.499 0.600 0.600 CA 1.010 6 residues pruned to eliminate duplicates Z: 21 16.848 2.153 0.566 0.421 0.850 0.500 CB 1.427 21 residues pruned to eliminate duplicates Z: 41 25.831 2.021 0.661 0.494 0.850 0.600 CB 1.440 43 residues pruned to eliminate duplicates Z: 10 9.782 1.765 0.254 0.642 1.000 0.556 CB 1.289 8 residues pruned to eliminate duplicates Z: 9 9.888 1.947 0.888 0.687 0.875 0.750 CB 0.916 9 residues pruned to eliminate duplicates Z: 8 3.912 1.654 -0.032 0.590 0.857 0.571 CA 0.989 Z: 10 21.003 1.977 0.621 0.772 1.000 1.000 CA 1.717 11 residues pruned to eliminate duplicates Z: 20 15.352 1.986 0.575 0.525 0.895 0.579 CB 1.227 20 residues pruned to eliminate duplicates Z: 13 17.471 2.037 1.036 0.654 0.917 0.750 CB 1.150 13 residues pruned to eliminate duplicates Z: 23 17.339 1.986 0.506 0.500 1.000 0.773 CB 1.236 23 residues pruned to eliminate duplicates Z: 18 15.577 1.954 0.996 0.479 0.706 0.588 CA 1.401 18 residues pruned to eliminate duplicates Z: 15 5.603 1.578 0.602 0.301 0.786 0.571 CB 0.941 23 residues pruned to eliminate duplicates Z: 14 7.354 1.887 0.462 0.477 0.769 0.615 CB 0.984 14 residues pruned to eliminate duplicates Z: 47 22.192 2.012 0.480 0.438 0.913 0.500 CB 1.283 48 residues pruned to eliminate duplicates Z: 10 22.054 2.269 0.624 0.647 1.000 0.556 CB 1.738 10 residues pruned to eliminate duplicates Z: 16 7.375 1.620 0.579 0.367 0.733 0.400 CB 1.171 16 residues pruned to eliminate duplicates Z: 40 23.244 2.128 0.595 0.451 0.897 0.615 CB 1.285 47 residues pruned to eliminate duplicates Z: 40 21.644 2.202 0.472 0.353 0.846 0.590 CB 1.482 40 residues pruned to eliminate duplicates Z: 18 14.030 1.984 0.488 0.585 0.882 0.706 CB 1.204 18 residues pruned to eliminate duplicates Z: 24 17.042 2.142 0.890 0.315 0.739 0.522 CB 1.458 24 residues pruned to eliminate duplicates Z: 7 6.341 1.601 0.701 0.568 1.000 0.833 CB 0.890 7 residues pruned to eliminate duplicates Z: 7 6.481 1.539 1.024 0.424 0.833 0.500 CB 1.103 Z: 8 9.251 1.979 0.990 0.876 1.000 1.000 CB 0.646 Z: 10 20.642 2.194 0.697 0.611 1.000 0.556 CB 1.664 10 residues pruned to eliminate duplicates Z: 11 4.553 1.510 0.283 0.557 0.700 0.500 CB 1.004 Z: 31 22.540 1.980 0.760 0.441 0.867 0.567 CB 1.449 31 residues pruned to eliminate duplicates Z: 22 20.107 2.042 0.730 0.550 0.952 0.714 CB 1.242 22 residues pruned to eliminate duplicates Z: 27 18.618 1.952 0.576 0.524 0.885 0.615 CB 1.311 27 residues pruned to eliminate duplicates Z: 25 18.232 1.961 0.624 0.501 0.875 0.708 CB 1.335 25 residues pruned to eliminate duplicates Z: 23 20.327 1.973 0.726 0.513 0.955 0.773 CB 1.316 23 residues pruned to eliminate duplicates Z: 14 19.523 2.122 0.666 0.632 0.846 0.615 CB 1.599 14 residues pruned to eliminate duplicates Z: 23 23.718 2.066 0.719 0.536 0.955 0.727 CB 1.440 23 residues pruned to eliminate duplicates Z: 35 22.933 1.988 0.762 0.512 0.882 0.588 CB 1.258 35 residues pruned to eliminate duplicates Z: 26 28.827 2.070 0.848 0.543 0.960 0.640 CB 1.504 26 residues pruned to eliminate duplicates Z: 25 19.742 2.039 0.711 0.420 0.833 0.542 CB 1.507 25 residues pruned to eliminate duplicates Z: 25 19.342 1.947 0.648 0.492 0.958 0.667 CB 1.295 25 residues pruned to eliminate duplicates Z: 9 4.324 1.843 0.023 0.409 0.875 0.625 CB 1.019 Z: 6 6.251 1.849 -0.167 0.781 1.000 0.800 CB 1.416 8 residues pruned to eliminate duplicates Z: 24 14.426 1.959 0.362 0.529 0.913 0.652 CB 1.200 24 residues pruned to eliminate duplicates Z: 9 7.353 1.740 0.051 0.629 0.875 0.625 N 1.439 9 residues pruned to eliminate duplicates Z: 8 3.870 1.709 -0.097 0.386 0.857 0.571 CB 1.248 Z: 22 19.260 2.064 0.469 0.630 0.952 0.857 CB 1.289 22 residues pruned to eliminate duplicates Z: 6 7.763 1.880 0.726 0.504 0.800 0.600 CB 1.331 6 residues pruned to eliminate duplicates Z: 9 3.554 1.740 0.327 0.455 0.625 0.500 CB 0.912 9 residues pruned to eliminate duplicates Z: 21 12.750 2.081 0.559 0.339 0.750 0.400 CB 1.395 21 residues pruned to eliminate duplicates Z: 13 12.501 1.918 0.334 0.633 0.917 0.750 CB 1.359 16 residues pruned to eliminate duplicates Z: 40 24.327 2.234 0.531 0.433 0.897 0.564 CB 1.360 40 residues pruned to eliminate duplicates Z: 25 23.347 1.965 0.924 0.530 0.917 0.708 CB 1.335 25 residues pruned to eliminate duplicates Z: 9 16.542 2.187 1.002 0.577 0.750 0.625 CB 1.654 9 residues pruned to eliminate duplicates Z: 39 22.001 1.937 0.770 0.453 0.789 0.632 CB 1.383 39 residues pruned to eliminate duplicates Z: 8 5.190 1.753 0.107 0.383 0.857 0.286 C 1.335 8 residues pruned to eliminate duplicates Z: 6 3.739 1.860 -0.346 0.698 1.000 0.800 CB 1.147 Z: 8 3.820 1.244 0.459 0.436 0.857 0.429 O 0.991 Z: 42 32.368 2.032 0.864 0.496 0.927 0.610 CB 1.447 42 residues pruned to eliminate duplicates Z: 8 16.372 1.900 1.075 0.761 0.857 0.857 CB 1.453 Z: 12 13.870 1.960 0.799 0.558 0.818 0.636 CB 1.370 11 residues pruned to eliminate duplicates Z: 10 10.728 2.008 0.320 0.496 0.889 0.667 CB 1.524 10 residues pruned to eliminate duplicates Z: 18 23.764 2.054 0.707 0.590 1.000 0.824 CB 1.509 18 residues pruned to eliminate duplicates Z: 9 7.291 1.734 0.603 0.609 1.000 0.750 N 0.836 9 residues pruned to eliminate duplicates Z: 7 3.689 1.711 0.483 0.253 0.667 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 13 14.740 1.946 0.605 0.543 1.000 0.750 CB 1.307 13 residues pruned to eliminate duplicates Z: 43 26.125 2.074 0.791 0.521 0.810 0.667 CB 1.312 43 residues pruned to eliminate duplicates Z: 24 20.098 2.055 0.801 0.508 0.739 0.696 CB 1.519 46 residues pruned to eliminate duplicates Z: 10 5.204 1.694 0.182 0.492 1.000 0.444 CB 0.873 16 residues pruned to eliminate duplicates Z: 7 4.055 1.515 0.130 0.465 0.833 0.167 O 1.202 6 1.562 0.997 0.256 0.502 1.000 0.800 CB 0.557 ? Using tripeptides from previous cycle as seeds Z: 6 9.988 1.844 0.769 0.444 1.000 0.800 CA 1.451 6 residues pruned to eliminate duplicates Z: 14 12.953 1.735 0.734 0.473 0.846 0.615 CA 1.451 14 residues pruned to eliminate duplicates Z: 6 5.649 1.313 1.158 0.427 1.000 0.800 N 0.962 6 residues pruned to eliminate duplicates Z: 13 10.427 1.899 0.457 0.498 0.833 0.500 CB 1.308 13 residues pruned to eliminate duplicates Z: 8 9.995 2.038 0.577 0.762 0.857 0.714 CB 1.087 8 residues pruned to eliminate duplicates Z: 9 9.654 1.888 0.577 0.672 1.000 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 16 10.572 2.061 0.449 0.427 0.800 0.400 CB 1.233 24 residues pruned to eliminate duplicates Z: 15 16.729 2.057 1.152 0.433 0.786 0.429 CA 1.378 15 residues pruned to eliminate duplicates Z: 18 22.430 2.020 1.182 0.490 0.882 0.529 CA 1.412 18 residues pruned to eliminate duplicates Z: 11 20.087 2.104 1.148 0.627 0.800 0.500 CA 1.559 11 residues pruned to eliminate duplicates Z: 30 16.501 1.934 0.589 0.458 0.828 0.483 CB 1.258 30 residues pruned to eliminate duplicates Z: 8 10.557 1.872 1.088 0.503 0.857 0.714 CB 1.188 8 residues pruned to eliminate duplicates Z: 17 16.853 2.043 0.914 0.402 0.812 0.500 CA 1.471 17 residues pruned to eliminate duplicates Z: 19 20.413 2.057 1.072 0.525 0.833 0.611 CB 1.321 19 residues pruned to eliminate duplicates Z: 22 20.593 1.944 1.034 0.457 0.857 0.619 CB 1.386 22 residues pruned to eliminate duplicates Z: 43 30.065 2.006 0.863 0.533 0.881 0.643 CB 1.365 43 residues pruned to eliminate duplicates Z: 21 18.444 1.964 0.933 0.519 0.900 0.750 CB 1.184 21 residues pruned to eliminate duplicates Z: 29 27.666 2.035 1.110 0.516 0.929 0.500 CB 1.290 29 residues pruned to eliminate duplicates Z: 28 33.990 2.134 1.234 0.600 0.889 0.704 CB 1.403 28 residues pruned to eliminate duplicates Z: 17 18.903 2.050 1.237 0.546 0.875 0.688 CB 1.126 17 residues pruned to eliminate duplicates Z: 32 26.437 2.020 1.029 0.538 0.839 0.548 CB 1.330 32 residues pruned to eliminate duplicates Z: 29 23.917 2.030 0.860 0.477 0.893 0.429 CB 1.372 29 residues pruned to eliminate duplicates Z: 21 15.864 1.954 0.942 0.496 0.850 0.550 CB 1.104 21 residues pruned to eliminate duplicates Z: 20 18.014 1.942 1.139 0.510 0.895 0.579 CB 1.101 20 residues pruned to eliminate duplicates Z: 20 16.860 1.963 1.058 0.533 0.895 0.632 CB 1.036 20 residues pruned to eliminate duplicates Z: 27 17.897 2.055 0.812 0.421 0.769 0.577 CB 1.331 27 residues pruned to eliminate duplicates Z: 12 18.992 2.147 0.993 0.673 0.909 0.727 CB 1.255 12 residues pruned to eliminate duplicates Z: 25 30.324 2.167 1.170 0.543 0.875 0.708 CB 1.442 25 residues pruned to eliminate duplicates Z: 52 29.884 2.158 0.722 0.440 0.843 0.412 CB 1.421 52 residues pruned to eliminate duplicates Z: 53 30.965 2.209 0.691 0.460 0.846 0.558 CB 1.415 53 residues pruned to eliminate duplicates Z: 91 37.732 2.095 0.661 0.430 0.878 0.478 CB 1.399 91 residues pruned to eliminate duplicates Z: 42 24.302 2.219 0.620 0.396 0.805 0.610 CB 1.464 42 residues pruned to eliminate duplicates Z: 39 26.635 2.221 0.468 0.499 0.921 0.553 CB 1.440 39 residues pruned to eliminate duplicates Z: 22 11.449 2.172 0.600 0.260 0.714 0.381 CB 1.323 22 residues pruned to eliminate duplicates Z: 40 23.799 2.239 0.430 0.406 0.872 0.538 CB 1.508 40 residues pruned to eliminate duplicates Z: 37 25.645 2.279 0.519 0.464 0.917 0.667 CB 1.397 37 residues pruned to eliminate duplicates Z: 38 26.227 2.263 0.524 0.422 0.973 0.514 CB 1.394 38 residues pruned to eliminate duplicates Z: 40 24.254 2.195 0.541 0.449 0.897 0.564 CB 1.348 40 residues pruned to eliminate duplicates Z: 37 23.290 2.224 0.648 0.450 0.861 0.556 CB 1.294 37 residues pruned to eliminate duplicates Z: 43 22.221 2.099 0.706 0.384 0.810 0.548 CB 1.339 43 residues pruned to eliminate duplicates Z: 55 29.243 2.140 0.651 0.435 0.870 0.648 CB 1.384 55 residues pruned to eliminate duplicates Z: 38 25.040 2.261 0.559 0.409 0.865 0.622 CB 1.485 38 residues pruned to eliminate duplicates Z: 17 11.958 2.187 0.598 0.242 0.750 0.375 CB 1.538 17 residues pruned to eliminate duplicates Z: 38 26.832 2.234 0.558 0.429 0.946 0.541 CB 1.443 38 residues pruned to eliminate duplicates Z: 39 24.303 2.218 0.603 0.406 0.842 0.579 CB 1.453 39 residues pruned to eliminate duplicates Z: 51 26.687 2.142 0.679 0.402 0.860 0.480 CB 1.353 51 residues pruned to eliminate duplicates Z: 35 17.544 2.132 0.712 0.335 0.794 0.500 CB 1.244 35 residues pruned to eliminate duplicates Z: 40 19.953 2.133 0.669 0.391 0.769 0.564 CB 1.310 40 residues pruned to eliminate duplicates Z: 29 19.582 2.195 0.638 0.459 0.857 0.500 CB 1.253 29 residues pruned to eliminate duplicates Z: 36 13.739 2.093 0.543 0.347 0.743 0.486 CB 1.144 36 residues pruned to eliminate duplicates Z: 38 18.022 2.062 0.489 0.447 0.784 0.514 CB 1.300 38 residues pruned to eliminate duplicates Z: 19 20.517 2.147 0.662 0.507 0.833 0.667 CB 1.615 19 residues pruned to eliminate duplicates Z: 29 19.437 2.177 0.809 0.394 0.750 0.500 CB 1.390 29 residues pruned to eliminate duplicates Z: 18 20.031 2.248 0.595 0.554 0.882 0.765 CB 1.458 18 residues pruned to eliminate duplicates Z: 18 25.269 2.184 0.841 0.510 0.941 0.647 CB 1.603 18 residues pruned to eliminate duplicates Z: 21 23.488 2.133 0.718 0.495 0.900 0.450 CB 1.601 21 residues pruned to eliminate duplicates Z: 19 23.427 2.229 0.762 0.550 0.944 0.556 CB 1.418 19 residues pruned to eliminate duplicates Z: 63 33.655 2.149 0.703 0.429 0.887 0.629 CB 1.417 63 residues pruned to eliminate duplicates Z: 23 21.130 2.131 0.722 0.442 0.864 0.500 CB 1.510 23 residues pruned to eliminate duplicates Z: 22 25.877 2.194 0.778 0.485 0.952 0.524 CB 1.544 22 residues pruned to eliminate duplicates Z: 19 29.230 2.236 0.926 0.535 1.000 0.778 CB 1.546 19 residues pruned to eliminate duplicates Z: 40 26.567 2.249 0.679 0.405 0.872 0.513 CB 1.428 40 residues pruned to eliminate duplicates Z: 21 25.626 2.237 0.829 0.506 0.950 0.500 CB 1.466 21 residues pruned to eliminate duplicates Z: 10 20.566 2.253 0.737 0.514 1.000 0.667 CA 1.727 10 residues pruned to eliminate duplicates Z: 10 26.988 2.254 1.036 0.679 1.000 0.778 CB 1.663 10 residues pruned to eliminate duplicates Z: 33 30.089 2.131 0.736 0.513 0.938 0.719 CB 1.514 33 residues pruned to eliminate duplicates Z: 24 20.283 2.031 0.749 0.441 0.913 0.696 CB 1.386 24 residues pruned to eliminate duplicates Z: 22 24.680 2.107 0.811 0.504 0.905 0.714 CB 1.554 22 residues pruned to eliminate duplicates Z: 24 19.853 2.037 0.774 0.436 0.826 0.696 CB 1.481 24 residues pruned to eliminate duplicates Z: 22 25.856 2.146 0.845 0.502 0.905 0.762 CB 1.572 22 residues pruned to eliminate duplicates Z: 23 20.776 2.101 0.768 0.442 0.864 0.727 CB 1.465 23 residues pruned to eliminate duplicates Z: 22 23.333 2.130 0.851 0.496 0.857 0.810 CB 1.513 22 residues pruned to eliminate duplicates Z: 32 24.217 2.083 0.817 0.447 0.871 0.581 CB 1.394 32 residues pruned to eliminate duplicates Z: 32 32.609 2.126 0.862 0.512 0.935 0.710 CB 1.562 32 residues pruned to eliminate duplicates Z: 23 24.004 2.080 0.912 0.503 0.909 0.818 CB 1.410 23 residues pruned to eliminate duplicates Z: 23 24.941 2.078 0.846 0.478 0.955 0.682 CB 1.484 23 residues pruned to eliminate duplicates Z: 33 29.689 2.110 0.773 0.484 0.938 0.656 CB 1.520 33 residues pruned to eliminate duplicates Z: 35 28.658 2.063 0.727 0.489 0.941 0.618 CB 1.481 35 residues pruned to eliminate duplicates Z: 22 18.018 2.092 0.700 0.465 0.857 0.762 CB 1.337 22 residues pruned to eliminate duplicates Z: 23 22.985 2.076 0.698 0.517 0.955 0.682 CB 1.433 23 residues pruned to eliminate duplicates Z: 32 25.114 2.088 0.594 0.468 0.935 0.710 CB 1.496 32 residues pruned to eliminate duplicates Z: 22 21.806 2.068 0.792 0.448 0.905 0.619 CB 1.497 22 residues pruned to eliminate duplicates Z: 23 25.495 2.082 0.765 0.501 1.000 0.727 CB 1.478 23 residues pruned to eliminate duplicates Z: 23 22.388 2.082 0.774 0.511 0.909 0.818 CB 1.407 23 residues pruned to eliminate duplicates Z: 23 22.045 2.049 0.802 0.489 0.955 0.636 CB 1.348 23 residues pruned to eliminate duplicates Z: 22 20.943 2.111 0.648 0.460 0.905 0.667 CB 1.513 22 residues pruned to eliminate duplicates Z: 27 18.917 2.059 0.699 0.381 0.885 0.615 CB 1.360 27 residues pruned to eliminate duplicates Z: 27 24.394 2.061 0.801 0.418 0.923 0.654 CB 1.521 27 residues pruned to eliminate duplicates Z: 45 37.539 2.117 0.828 0.519 0.955 0.682 CB 1.504 45 residues pruned to eliminate duplicates Z: 18 8.994 1.845 0.754 0.204 0.706 0.647 CB 1.357 18 residues pruned to eliminate duplicates Z: 11 21.307 2.115 1.455 0.528 0.900 0.700 CB 1.402 Z: 6 4.372 1.515 0.266 0.395 1.000 0.600 C 1.139 Z: 28 31.278 2.121 1.091 0.638 0.889 0.704 CB 1.341 45 residues pruned to eliminate duplicates Z: 42 25.555 2.073 0.817 0.474 0.780 0.512 CB 1.394 42 residues pruned to eliminate duplicates Z: 15 17.462 2.068 0.765 0.563 0.786 0.571 CB 1.531 15 residues pruned to eliminate duplicates Z: 24 26.922 2.137 1.072 0.548 0.826 0.652 CB 1.465 24 residues pruned to eliminate duplicates Z: 23 29.297 2.155 1.060 0.575 0.864 0.636 CB 1.515 23 residues pruned to eliminate duplicates Z: 14 23.373 2.107 0.979 0.666 0.846 0.615 CB 1.576 14 residues pruned to eliminate duplicates Z: 44 31.677 2.152 0.896 0.460 0.837 0.581 CB 1.473 44 residues pruned to eliminate duplicates Z: 25 17.029 2.075 0.633 0.371 0.833 0.542 CB 1.413 25 residues pruned to eliminate duplicates Z: 33 19.389 2.094 0.563 0.429 0.812 0.562 CB 1.387 33 residues pruned to eliminate duplicates Z: 26 13.431 1.920 0.460 0.340 0.760 0.480 CB 1.501 26 residues pruned to eliminate duplicates Z: 23 14.738 2.053 0.536 0.369 0.773 0.591 CB 1.483 23 residues pruned to eliminate duplicates Z: 10 11.033 1.833 0.608 0.513 0.889 0.778 CA 1.386 10 residues pruned to eliminate duplicates Z: 19 17.412 2.245 0.489 0.422 0.833 0.556 CB 1.598 19 residues pruned to eliminate duplicates Z: 22 14.413 2.042 0.504 0.373 0.857 0.619 CB 1.369 22 residues pruned to eliminate duplicates Z: 22 11.988 2.067 0.512 0.357 0.762 0.429 CB 1.282 22 residues pruned to eliminate duplicates Z: 23 14.676 1.997 0.576 0.368 0.818 0.591 CB 1.400 23 residues pruned to eliminate duplicates Z: 28 19.514 2.116 0.581 0.461 0.852 0.556 CB 1.372 28 residues pruned to eliminate duplicates Z: 33 21.116 2.094 0.825 0.415 0.812 0.531 CB 1.315 33 residues pruned to eliminate duplicates Z: 25 15.796 2.022 0.728 0.324 0.833 0.542 CB 1.344 25 residues pruned to eliminate duplicates Z: 46 28.116 2.109 0.819 0.440 0.800 0.489 CB 1.453 46 residues pruned to eliminate duplicates Z: 22 19.388 2.102 0.763 0.380 0.857 0.524 CB 1.514 22 residues pruned to eliminate duplicates Z: 21 18.263 2.156 0.659 0.392 0.850 0.550 CB 1.506 21 residues pruned to eliminate duplicates Z: 22 16.456 2.086 0.630 0.407 0.810 0.524 CB 1.439 22 residues pruned to eliminate duplicates Z: 20 17.639 2.160 0.567 0.390 0.842 0.526 CB 1.596 20 residues pruned to eliminate duplicates Z: 22 16.787 2.108 0.754 0.389 0.810 0.524 CB 1.378 22 residues pruned to eliminate duplicates Z: 45 34.129 2.137 0.946 0.469 0.864 0.636 CB 1.478 45 residues pruned to eliminate duplicates Z: 44 25.840 2.115 0.760 0.429 0.814 0.558 CB 1.399 44 residues pruned to eliminate duplicates Z: 23 18.308 2.026 0.558 0.420 0.909 0.455 CB 1.479 23 residues pruned to eliminate duplicates Z: 6 2.499 1.694 0.653 0.406 0.600 0.400 CB 0.734 6 residues pruned to eliminate duplicates Z: 46 23.799 2.017 0.734 0.439 0.844 0.578 CB 1.278 46 residues pruned to eliminate duplicates Z: 24 15.771 2.009 0.492 0.466 0.913 0.609 CB 1.244 24 residues pruned to eliminate duplicates Z: 23 16.851 2.010 0.546 0.504 0.955 0.773 CB 1.207 23 residues pruned to eliminate duplicates Z: 22 16.823 2.028 0.526 0.486 0.905 0.714 CB 1.330 22 residues pruned to eliminate duplicates Z: 27 17.197 1.936 0.562 0.452 0.885 0.615 CB 1.325 27 residues pruned to eliminate duplicates Z: 55 25.128 1.994 0.593 0.443 0.926 0.537 CB 1.234 54 residues pruned to eliminate duplicates Z: 6 3.804 1.606 0.653 0.198 0.800 0.400 CA 1.148 6 residues pruned to eliminate duplicates Z: 17 15.986 2.026 0.565 0.541 0.938 0.688 CB 1.292 17 residues pruned to eliminate duplicates Z: 22 11.546 1.921 0.391 0.418 0.857 0.667 CB 1.198 22 residues pruned to eliminate duplicates Z: 22 20.858 2.040 0.762 0.531 0.952 0.714 CB 1.290 22 residues pruned to eliminate duplicates Z: 23 20.287 2.029 0.623 0.540 1.000 0.818 CB 1.263 23 residues pruned to eliminate duplicates Z: 22 25.200 2.083 0.886 0.609 1.000 0.857 CB 1.262 22 residues pruned to eliminate duplicates Z: 16 17.124 2.109 0.637 0.546 1.000 0.867 CB 1.224 16 residues pruned to eliminate duplicates Z: 24 18.694 2.000 0.761 0.504 0.957 0.739 CB 1.153 24 residues pruned to eliminate duplicates Z: 28 16.523 1.967 0.632 0.459 0.889 0.667 CB 1.162 28 residues pruned to eliminate duplicates Z: 38 20.437 1.976 0.598 0.482 0.892 0.568 CB 1.215 38 residues pruned to eliminate duplicates Z: 17 14.442 2.052 0.491 0.542 0.938 0.812 CB 1.208 17 residues pruned to eliminate duplicates Z: 16 16.250 2.112 0.524 0.535 1.000 0.867 CB 1.259 16 residues pruned to eliminate duplicates Z: 24 18.764 2.030 0.580 0.523 0.957 0.783 CB 1.247 24 residues pruned to eliminate duplicates Z: 38 23.617 2.081 0.576 0.479 0.919 0.649 CB 1.317 38 residues pruned to eliminate duplicates Z: 22 20.856 2.058 0.601 0.582 0.952 0.762 CB 1.341 22 residues pruned to eliminate duplicates Z: 35 21.638 2.046 0.612 0.495 0.912 0.647 CB 1.241 35 residues pruned to eliminate duplicates Z: 25 16.848 2.127 0.426 0.394 0.875 0.500 CB 1.449 25 residues pruned to eliminate duplicates Z: 55 30.512 2.074 0.668 0.478 0.889 0.574 CB 1.381 55 residues pruned to eliminate duplicates Z: 36 21.440 2.042 0.530 0.487 0.914 0.600 CB 1.285 36 residues pruned to eliminate duplicates Z: 13 14.651 1.927 0.553 0.425 1.000 0.667 CA 1.528 13 residues pruned to eliminate duplicates Z: 52 26.004 2.063 0.536 0.448 0.922 0.569 CB 1.315 52 residues pruned to eliminate duplicates Z: 14 14.261 2.169 0.505 0.403 0.846 0.462 CB 1.585 14 residues pruned to eliminate duplicates Z: 15 13.845 2.149 0.283 0.372 1.000 0.571 CB 1.540 15 residues pruned to eliminate duplicates Z: 11 12.862 2.049 0.509 0.467 0.900 0.700 CB 1.511 11 residues pruned to eliminate duplicates Z: 12 15.271 1.975 0.797 0.456 0.909 0.545 CB 1.493 12 residues pruned to eliminate duplicates Z: 25 13.950 2.078 0.423 0.340 0.792 0.417 CB 1.448 25 residues pruned to eliminate duplicates Z: 24 16.161 2.088 0.500 0.376 0.870 0.522 CB 1.413 24 residues pruned to eliminate duplicates Z: 11 12.424 2.040 0.620 0.382 0.900 0.600 CB 1.497 11 residues pruned to eliminate duplicates Z: 10 11.294 1.979 0.729 0.421 0.889 0.778 CA 1.344 10 residues pruned to eliminate duplicates Z: 27 15.574 1.982 0.678 0.477 0.731 0.577 CB 1.286 27 residues pruned to eliminate duplicates Z: 22 24.468 2.120 0.848 0.572 0.857 0.571 CA 1.483 22 residues pruned to eliminate duplicates Z: 24 20.984 2.056 0.758 0.491 0.870 0.435 CB 1.405 24 residues pruned to eliminate duplicates Z: 27 26.632 2.101 0.860 0.503 0.885 0.654 CB 1.506 27 residues pruned to eliminate duplicates Z: 20 17.069 2.034 0.826 0.440 0.789 0.368 CB 1.420 20 residues pruned to eliminate duplicates Z: 26 16.951 1.965 0.616 0.430 0.840 0.440 CB 1.367 24 residues pruned to eliminate duplicates Z: 6 3.098 1.470 0.488 0.409 0.600 0.400 C 1.161 6 residues pruned to eliminate duplicates Z: 24 21.410 2.094 0.708 0.510 0.826 0.609 CB 1.496 24 residues pruned to eliminate duplicates Z: 8 9.753 2.047 0.601 0.477 1.000 0.714 CA 1.152 8 residues pruned to eliminate duplicates Z: 7 12.701 2.209 0.970 0.563 0.833 0.667 CB 1.345 7 residues pruned to eliminate duplicates Z: 26 14.154 1.982 0.510 0.398 0.800 0.520 CB 1.316 24 residues pruned to eliminate duplicates 215 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 195 CC for partial structure against native data = 38.44 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.436, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1371 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 299 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 18.818 2.002 0.952 0.533 0.750 0.625 CB 1.269 B: 10 14.384 2.034 0.811 0.636 0.778 0.667 CB 1.473 C: 22 14.587 2.002 0.730 0.433 0.762 0.571 CB 1.292 D: 23 20.508 2.034 0.848 0.411 0.909 0.636 CB 1.405 5 residues pruned to eliminate duplicates E: 11 19.660 2.111 1.205 0.650 0.900 0.700 CB 1.291 11 residues pruned to eliminate duplicates F: 21 20.935 2.093 0.741 0.628 0.850 0.650 CB 1.339 21 residues pruned to eliminate duplicates G: 20 12.833 1.882 0.671 0.460 0.737 0.632 CB 1.322 21 residues pruned to eliminate duplicates H: 8 9.945 1.908 0.574 0.544 0.857 0.571 CA 1.398 8 residues pruned to eliminate duplicates I: 19 12.980 2.098 0.464 0.372 0.833 0.611 CB 1.371 J: 15 18.883 1.959 1.085 0.512 0.857 0.571 CB 1.425 15 residues pruned to eliminate duplicates K: 29 30.038 2.123 1.145 0.579 0.893 0.607 CB 1.294 14 residues pruned to eliminate duplicates L: 39 27.371 2.163 0.824 0.413 0.842 0.526 CB 1.464 M: 18 23.758 2.025 0.910 0.576 1.000 0.588 CB 1.384 18 residues pruned to eliminate duplicates N: 11 15.552 1.958 0.796 0.605 0.800 0.600 CB 1.582 10 residues pruned to eliminate duplicates O: 19 19.671 2.176 0.647 0.549 0.778 0.611 CA 1.586 21 residues pruned to eliminate duplicates P: 18 6.461 1.999 0.387 0.207 0.706 0.412 CB 1.132 18 residues pruned to eliminate duplicates Q: 34 22.967 2.101 0.577 0.480 0.848 0.606 CB 1.451 34 residues pruned to eliminate duplicates R: 72 35.102 2.121 0.799 0.452 0.845 0.549 CB 1.357 52 residues pruned to eliminate duplicates S: 9 12.445 1.932 1.028 0.642 0.750 0.500 CB 1.310 8 residues pruned to eliminate duplicates T: 24 18.203 1.937 0.695 0.458 0.913 0.783 CB 1.321 24 residues pruned to eliminate duplicates U: 32 29.697 2.081 0.806 0.512 0.935 0.645 CB 1.499 32 residues pruned to eliminate duplicates V: 29 20.982 2.094 0.595 0.449 0.857 0.571 CB 1.461 W: 33 27.150 1.997 0.777 0.484 0.938 0.688 CB 1.465 33 residues pruned to eliminate duplicates X: 6 2.506 1.661 1.012 0.293 0.400 0.400 CB 1.058 6 residues pruned to eliminate duplicates Y: 16 12.893 1.891 0.760 0.455 0.867 0.400 CB 1.208 16 residues pruned to eliminate duplicates Z: 7 8.205 1.879 0.716 0.620 0.833 0.500 CB 1.113 4 residues pruned to eliminate duplicates Z: 26 25.176 2.149 0.770 0.577 0.920 0.760 CB 1.336 19 residues pruned to eliminate duplicates Z: 17 26.047 2.008 0.914 0.662 1.000 0.688 CB 1.458 17 residues pruned to eliminate duplicates Z: 27 23.525 2.116 0.712 0.531 0.885 0.538 CB 1.396 27 residues pruned to eliminate duplicates Z: 21 15.935 2.154 0.542 0.388 0.850 0.600 CB 1.421 21 residues pruned to eliminate duplicates Z: 21 20.697 2.108 0.670 0.561 0.900 0.600 CB 1.376 20 residues pruned to eliminate duplicates Z: 7 5.626 1.895 0.204 0.510 0.833 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 29 19.123 2.086 0.610 0.485 0.786 0.607 CB 1.390 29 residues pruned to eliminate duplicates Z: 12 9.401 1.896 0.408 0.427 0.818 0.636 CA 1.401 12 residues pruned to eliminate duplicates Z: 17 24.712 2.131 1.252 0.493 0.875 0.625 CB 1.483 17 residues pruned to eliminate duplicates Z: 9 9.546 1.712 0.965 0.494 0.875 0.625 CB 1.153 8 residues pruned to eliminate duplicates Z: 16 23.035 2.225 0.874 0.522 0.867 0.533 CA 1.611 16 residues pruned to eliminate duplicates Z: 11 12.624 2.033 0.606 0.431 0.900 0.400 CA 1.459 11 residues pruned to eliminate duplicates Z: 30 21.094 2.038 0.622 0.446 0.862 0.621 CB 1.453 29 residues pruned to eliminate duplicates Z: 19 14.662 2.073 0.452 0.513 0.778 0.611 CB 1.457 19 residues pruned to eliminate duplicates Z: 14 11.982 1.774 0.769 0.519 0.923 0.692 CB 1.126 Z: 15 22.060 2.169 0.686 0.543 1.000 0.786 CB 1.546 15 residues pruned to eliminate duplicates Z: 8 6.832 1.949 0.488 0.582 0.714 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 17 13.312 2.077 0.542 0.435 0.750 0.562 CA 1.483 18 residues pruned to eliminate duplicates Z: 29 20.643 2.073 0.716 0.443 0.821 0.607 CB 1.416 29 residues pruned to eliminate duplicates Z: 24 19.224 2.060 0.772 0.466 0.826 0.522 CB 1.377 24 residues pruned to eliminate duplicates Z: 22 14.831 2.085 0.682 0.381 0.762 0.619 CB 1.375 22 residues pruned to eliminate duplicates Z: 34 14.514 2.037 0.605 0.340 0.758 0.424 CB 1.214 34 residues pruned to eliminate duplicates Z: 19 24.327 2.138 0.693 0.581 0.944 0.667 CB 1.552 19 residues pruned to eliminate duplicates Z: 12 8.965 1.898 0.483 0.439 0.727 0.545 CB 1.406 12 residues pruned to eliminate duplicates Z: 22 25.938 2.188 0.719 0.528 0.952 0.524 CB 1.537 23 residues pruned to eliminate duplicates Z: 21 24.128 2.102 0.794 0.571 1.000 0.800 CB 1.337 14 residues pruned to eliminate duplicates Z: 20 14.165 2.259 0.774 0.340 0.789 0.632 CB 1.224 20 residues pruned to eliminate duplicates Z: 30 19.357 2.034 0.594 0.428 0.897 0.517 CB 1.332 29 residues pruned to eliminate duplicates Z: 12 13.421 2.085 0.610 0.406 0.909 0.545 CB 1.464 12 residues pruned to eliminate duplicates Z: 12 17.650 2.258 0.686 0.516 1.000 0.727 CB 1.376 12 residues pruned to eliminate duplicates Z: 25 23.083 2.116 0.712 0.441 0.958 0.583 CB 1.441 24 residues pruned to eliminate duplicates Z: 14 12.411 2.036 0.711 0.395 0.692 0.538 CB 1.594 14 residues pruned to eliminate duplicates Z: 17 12.903 2.020 0.662 0.460 0.750 0.438 CB 1.335 17 residues pruned to eliminate duplicates Z: 19 20.021 2.017 0.819 0.508 0.889 0.667 CB 1.436 19 residues pruned to eliminate duplicates Z: 36 19.611 1.877 0.519 0.452 0.886 0.629 CB 1.379 36 residues pruned to eliminate duplicates Z: 45 31.312 2.083 0.907 0.474 0.795 0.591 CB 1.534 45 residues pruned to eliminate duplicates Z: 7 3.868 1.931 -0.166 0.437 0.833 0.667 CB 1.256 Z: 42 29.671 2.052 0.776 0.500 0.902 0.683 CB 1.408 42 residues pruned to eliminate duplicates Z: 16 12.277 1.950 0.737 0.465 0.800 0.533 CB 1.212 16 residues pruned to eliminate duplicates Z: 34 19.695 1.932 0.517 0.436 0.879 0.576 CB 1.422 34 residues pruned to eliminate duplicates Z: 27 16.981 1.910 0.603 0.484 0.923 0.654 CB 1.197 27 residues pruned to eliminate duplicates Z: 7 6.670 1.879 0.843 0.479 0.667 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 22 13.982 2.042 0.461 0.394 0.810 0.571 CB 1.413 22 residues pruned to eliminate duplicates Z: 10 21.872 2.025 0.917 0.713 1.000 0.778 CB 1.549 10 residues pruned to eliminate duplicates Z: 26 26.579 1.993 0.945 0.550 0.880 0.600 CB 1.485 26 residues pruned to eliminate duplicates Z: 36 28.925 2.153 0.900 0.470 0.857 0.514 CB 1.438 36 residues pruned to eliminate duplicates Z: 13 12.496 1.890 0.667 0.615 0.750 0.583 CB 1.369 13 residues pruned to eliminate duplicates Z: 22 18.090 2.064 0.501 0.547 0.857 0.524 CB 1.420 22 residues pruned to eliminate duplicates Z: 21 14.341 2.144 0.386 0.354 0.850 0.550 CB 1.487 21 residues pruned to eliminate duplicates Z: 21 19.205 2.069 0.807 0.556 0.800 0.500 CB 1.359 21 residues pruned to eliminate duplicates Z: 15 13.310 1.896 0.606 0.527 0.714 0.429 CB 1.593 5 residues pruned to eliminate duplicates Z: 25 18.599 1.996 0.756 0.566 0.792 0.667 CB 1.283 25 residues pruned to eliminate duplicates Z: 15 12.804 1.867 0.614 0.562 0.929 0.786 CB 1.152 15 residues pruned to eliminate duplicates Z: 22 19.046 2.070 0.771 0.481 0.857 0.619 CB 1.348 22 residues pruned to eliminate duplicates Z: 44 24.607 1.972 0.793 0.448 0.791 0.674 CB 1.417 52 residues pruned to eliminate duplicates Z: 7 7.106 1.969 0.600 0.498 0.667 0.667 CA 1.384 7 residues pruned to eliminate duplicates Z: 19 18.082 2.245 0.714 0.434 0.889 0.778 CB 1.335 19 residues pruned to eliminate duplicates Z: 8 9.050 1.812 0.637 0.490 0.857 0.571 CA 1.359 8 residues pruned to eliminate duplicates Z: 14 17.657 2.018 0.768 0.578 0.846 0.538 CB 1.505 14 residues pruned to eliminate duplicates Z: 10 7.028 1.722 0.191 0.603 1.000 0.444 CB 1.037 Z: 12 16.280 2.182 0.851 0.483 0.818 0.545 CB 1.511 12 residues pruned to eliminate duplicates Z: 12 10.245 1.849 0.598 0.476 0.818 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 17 14.498 1.969 0.553 0.510 0.875 0.625 CB 1.341 17 residues pruned to eliminate duplicates Z: 9 15.021 2.081 0.662 0.689 0.875 0.750 CA 1.475 9 residues pruned to eliminate duplicates Z: 9 2.520 1.666 -0.230 0.446 0.625 0.375 N 1.173 Z: 13 11.026 1.945 0.480 0.447 1.000 0.833 CB 1.167 13 residues pruned to eliminate duplicates Z: 18 16.679 2.080 0.857 0.538 0.765 0.647 CB 1.319 18 residues pruned to eliminate duplicates Z: 27 19.520 2.056 0.660 0.522 0.808 0.577 CB 1.359 27 residues pruned to eliminate duplicates Z: 8 4.178 1.821 -0.172 0.591 0.857 0.571 CB 1.119 7 residues pruned to eliminate duplicates Z: 14 12.402 1.890 0.426 0.503 0.846 0.615 CB 1.504 14 residues pruned to eliminate duplicates Z: 26 23.517 2.128 0.700 0.518 0.880 0.560 CB 1.451 26 residues pruned to eliminate duplicates Z: 10 11.018 1.961 0.872 0.515 0.778 0.778 CA 1.267 10 residues pruned to eliminate duplicates Z: 7 2.615 1.677 0.093 0.521 0.667 0.667 CB 0.855 Z: 38 34.951 2.127 0.853 0.585 0.919 0.595 CB 1.462 38 residues pruned to eliminate duplicates Z: 31 17.554 1.997 0.504 0.470 0.800 0.700 CB 1.375 31 residues pruned to eliminate duplicates Z: 18 14.513 1.860 0.803 0.519 0.765 0.588 CB 1.347 18 residues pruned to eliminate duplicates Z: 10 3.659 1.740 0.198 0.270 0.889 0.333 CB 0.855 8 residues pruned to eliminate duplicates Z: 26 21.692 1.997 0.841 0.498 0.840 0.480 CB 1.408 26 residues pruned to eliminate duplicates Z: 32 27.700 2.099 0.805 0.482 0.871 0.742 CB 1.535 32 residues pruned to eliminate duplicates Z: 25 18.944 1.939 0.856 0.511 0.792 0.625 CB 1.343 25 residues pruned to eliminate duplicates Z: 23 16.704 2.031 0.504 0.452 0.909 0.636 CB 1.347 22 residues pruned to eliminate duplicates Z: 23 15.292 1.999 0.564 0.497 0.909 0.727 CB 1.151 23 residues pruned to eliminate duplicates Z: 6 3.446 1.194 0.314 0.753 1.000 0.600 N 0.784 Z: 7 4.502 1.702 -0.108 0.721 1.000 0.667 CB 0.992 7 residues pruned to eliminate duplicates Z: 25 19.808 1.974 0.568 0.483 0.958 0.708 CB 1.386 25 residues pruned to eliminate duplicates Z: 13 8.172 1.817 0.664 0.341 0.750 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 21 13.741 2.003 0.628 0.482 0.750 0.550 CB 1.280 21 residues pruned to eliminate duplicates Z: 24 17.772 1.950 0.612 0.495 0.957 0.696 CB 1.239 24 residues pruned to eliminate duplicates Z: 51 24.168 2.000 0.628 0.457 0.820 0.520 CB 1.338 52 residues pruned to eliminate duplicates Z: 13 8.941 1.640 0.718 0.463 0.833 0.583 N 1.141 13 residues pruned to eliminate duplicates Z: 8 13.825 1.863 0.644 0.668 1.000 0.714 CB 1.460 8 residues pruned to eliminate duplicates Z: 9 6.605 1.763 0.535 0.562 0.625 0.625 N 1.300 9 residues pruned to eliminate duplicates Z: 9 6.268 1.825 0.264 0.637 0.875 0.875 CB 0.966 Z: 19 11.781 1.971 0.889 0.442 0.722 0.611 CB 1.096 19 residues pruned to eliminate duplicates Z: 43 30.022 2.061 0.765 0.493 0.857 0.452 CB 1.496 43 residues pruned to eliminate duplicates Z: 42 31.617 2.061 0.791 0.502 0.927 0.634 CB 1.440 42 residues pruned to eliminate duplicates Z: 11 13.016 1.874 0.596 0.748 1.000 0.900 CB 1.103 11 residues pruned to eliminate duplicates Z: 23 19.844 1.982 0.727 0.559 0.909 0.682 CB 1.284 23 residues pruned to eliminate duplicates Z: 42 27.367 2.018 0.739 0.538 0.927 0.634 CB 1.266 42 residues pruned to eliminate duplicates Z: 6 2.128 1.620 0.536 0.298 0.400 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 13 9.034 1.792 0.388 0.380 0.917 0.333 N 1.300 10 residues pruned to eliminate duplicates Z: 13 22.869 1.881 1.099 0.660 1.000 0.583 CB 1.441 13 residues pruned to eliminate duplicates Z: 6 4.297 1.491 0.985 0.545 0.800 0.800 N 0.776 Z: 16 15.180 2.038 0.570 0.549 0.933 0.933 CB 1.251 16 residues pruned to eliminate duplicates Z: 28 20.276 2.076 0.547 0.415 0.963 0.630 CB 1.379 28 residues pruned to eliminate duplicates Z: 42 31.620 2.130 0.799 0.502 0.878 0.634 CB 1.464 42 residues pruned to eliminate duplicates Z: 22 20.256 1.952 0.679 0.579 1.000 0.857 CB 1.250 22 residues pruned to eliminate duplicates Z: 6 2.765 1.835 -0.272 0.430 0.800 0.400 CB 1.243 Z: 19 16.272 1.860 0.972 0.474 0.833 0.500 CB 1.289 17 residues pruned to eliminate duplicates Z: 13 12.979 2.006 0.365 0.657 1.000 0.833 CB 1.182 13 residues pruned to eliminate duplicates Z: 6 3.961 1.679 0.767 0.665 1.000 1.000 CB 0.513 Z: 27 12.835 1.943 0.449 0.319 0.731 0.385 CB 1.495 27 residues pruned to eliminate duplicates Z: 18 28.614 2.153 0.769 0.636 1.000 0.647 CB 1.605 18 residues pruned to eliminate duplicates Z: 13 11.359 2.080 0.365 0.438 0.917 0.500 CB 1.343 13 residues pruned to eliminate duplicates Z: 47 30.748 2.105 0.963 0.544 0.804 0.630 CB 1.306 47 residues pruned to eliminate duplicates Z: 22 19.185 2.021 0.747 0.533 0.810 0.619 CB 1.418 22 residues pruned to eliminate duplicates Z: 15 16.529 2.099 0.579 0.564 1.000 0.929 CB 1.253 15 residues pruned to eliminate duplicates Z: 10 8.089 1.765 0.219 0.524 0.778 0.778 CB 1.573 10 residues pruned to eliminate duplicates Z: 24 14.049 2.233 0.525 0.297 0.739 0.435 CB 1.461 24 residues pruned to eliminate duplicates Z: 7 8.173 1.771 0.863 0.577 0.833 0.667 CB 1.127 Z: 9 7.126 1.687 0.125 0.637 0.875 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 12 9.400 1.735 0.936 0.422 0.727 0.545 CA 1.258 12 residues pruned to eliminate duplicates Z: 20 20.882 2.116 0.724 0.523 0.947 0.789 CB 1.356 20 residues pruned to eliminate duplicates Z: 9 4.499 1.656 0.356 0.349 0.625 0.375 CB 1.334 9 residues pruned to eliminate duplicates Z: 8 13.016 1.824 0.824 0.547 1.000 0.714 CA 1.411 8 residues pruned to eliminate duplicates Z: 45 30.636 2.107 0.808 0.507 0.841 0.591 CB 1.432 45 residues pruned to eliminate duplicates Z: 23 15.027 1.814 0.743 0.507 0.864 0.591 CB 1.165 23 residues pruned to eliminate duplicates Z: 18 7.832 1.687 0.499 0.304 0.765 0.353 CB 1.221 18 residues pruned to eliminate duplicates Z: 14 10.555 1.913 0.555 0.401 0.769 0.538 CB 1.420 Z: 8 3.888 1.718 0.281 0.550 1.000 0.429 CB 0.636 2 residues pruned to eliminate duplicates Z: 17 4.883 1.517 0.350 0.475 0.812 0.500 CB 0.752 Z: 39 21.921 2.051 0.605 0.442 0.816 0.605 CB 1.406 41 residues pruned to eliminate duplicates Z: 22 20.675 2.042 0.649 0.547 0.952 0.714 CB 1.344 22 residues pruned to eliminate duplicates Z: 25 20.030 2.015 0.702 0.459 0.917 0.792 CB 1.356 25 residues pruned to eliminate duplicates Z: 15 9.468 2.043 0.667 0.383 0.571 0.357 CB 1.473 15 residues pruned to eliminate duplicates Z: 28 19.121 2.233 0.552 0.373 0.852 0.556 CB 1.427 28 residues pruned to eliminate duplicates Z: 9 2.977 1.622 0.064 0.505 0.750 0.375 CB 0.809 8 residues pruned to eliminate duplicates Z: 11 15.431 1.963 0.897 0.694 0.900 0.600 CB 1.219 24 residues pruned to eliminate duplicates Z: 11 12.323 1.851 0.669 0.601 0.800 0.800 CB 1.432 11 residues pruned to eliminate duplicates Z: 39 28.033 2.140 0.660 0.506 0.842 0.553 CB 1.510 39 residues pruned to eliminate duplicates Z: 22 20.178 2.037 0.668 0.498 1.000 0.857 CB 1.298 22 residues pruned to eliminate duplicates Z: 23 21.249 2.045 0.788 0.454 0.909 0.727 CB 1.429 23 residues pruned to eliminate duplicates Z: 22 28.041 2.079 0.949 0.645 0.952 0.857 CB 1.385 22 residues pruned to eliminate duplicates Z: 23 21.732 2.013 0.731 0.504 0.955 0.636 CB 1.387 23 residues pruned to eliminate duplicates Z: 12 19.339 2.108 1.029 0.505 0.818 0.727 CB 1.658 12 residues pruned to eliminate duplicates Z: 23 17.789 1.983 0.564 0.461 0.909 0.636 CB 1.401 23 residues pruned to eliminate duplicates Z: 20 19.706 2.084 0.720 0.508 0.947 0.632 CB 1.321 20 residues pruned to eliminate duplicates Z: 6 7.230 1.829 1.263 0.517 0.800 0.400 CB 0.960 Z: 25 9.506 1.896 0.339 0.311 0.792 0.375 CB 1.191 25 residues pruned to eliminate duplicates Z: 23 17.815 1.910 0.739 0.573 0.909 0.545 CB 1.173 23 residues pruned to eliminate duplicates Z: 23 20.542 2.086 1.049 0.541 0.818 0.636 CB 1.203 23 residues pruned to eliminate duplicates Z: 19 19.494 1.889 0.887 0.417 0.889 0.444 N 1.581 19 residues pruned to eliminate duplicates Z: 12 11.938 2.018 0.551 0.444 0.909 0.455 CB 1.340 12 residues pruned to eliminate duplicates Z: 15 18.756 2.029 0.710 0.534 0.929 0.714 CB 1.506 15 residues pruned to eliminate duplicates Z: 13 12.821 2.010 0.451 0.613 0.833 0.833 CB 1.369 13 residues pruned to eliminate duplicates Z: 23 16.136 1.979 0.615 0.543 0.773 0.636 CB 1.337 23 residues pruned to eliminate duplicates Z: 30 18.096 1.926 0.592 0.419 0.828 0.448 CB 1.441 30 residues pruned to eliminate duplicates Z: 10 8.993 1.807 0.607 0.604 0.889 0.667 CB 1.052 10 residues pruned to eliminate duplicates Z: 21 16.881 1.978 0.690 0.534 0.900 0.650 CB 1.213 21 residues pruned to eliminate duplicates Z: 23 23.253 1.995 0.697 0.564 1.000 0.818 CB 1.377 23 residues pruned to eliminate duplicates Z: 21 14.247 1.950 0.506 0.381 0.900 0.400 CB 1.368 21 residues pruned to eliminate duplicates Z: 9 6.841 1.826 0.567 0.567 0.750 0.625 CA 1.056 9 residues pruned to eliminate duplicates Z: 10 12.502 1.839 0.918 0.665 0.889 0.778 CB 1.141 10 residues pruned to eliminate duplicates Z: 33 20.770 2.016 0.892 0.418 0.781 0.531 CB 1.342 33 residues pruned to eliminate duplicates Z: 43 36.307 2.109 0.835 0.549 0.952 0.810 CB 1.449 43 residues pruned to eliminate duplicates Z: 7 2.126 1.325 0.389 0.346 0.833 0.500 CB 0.669 Z: 43 34.486 2.174 0.860 0.515 0.857 0.595 CB 1.512 50 residues pruned to eliminate duplicates Z: 7 3.012 1.887 0.175 0.201 0.667 0.500 CB 1.187 7 residues pruned to eliminate duplicates Z: 26 20.441 2.123 0.507 0.497 0.920 0.560 CB 1.393 26 residues pruned to eliminate duplicates Z: 20 17.901 2.199 0.650 0.420 0.842 0.579 CB 1.461 20 residues pruned to eliminate duplicates Z: 19 22.095 2.076 0.702 0.532 0.944 0.667 CA 1.513 19 residues pruned to eliminate duplicates Z: 17 18.288 2.012 0.847 0.566 0.875 0.750 CB 1.319 17 residues pruned to eliminate duplicates Z: 6 2.533 1.321 0.578 0.727 0.800 0.800 CB 0.553 Z: 25 15.040 2.081 0.814 0.291 0.750 0.375 CB 1.371 31 residues pruned to eliminate duplicates Z: 6 4.602 1.730 -0.218 0.820 1.000 0.800 CB 1.152 6 residues pruned to eliminate duplicates Z: 17 15.384 1.972 0.995 0.535 0.812 0.562 CB 1.162 17 residues pruned to eliminate duplicates Z: 7 8.262 1.860 0.275 0.643 1.000 0.833 CB 1.244 7 residues pruned to eliminate duplicates Z: 9 3.759 1.654 -0.152 0.630 0.875 0.375 CB 0.958 Z: 8 7.719 1.658 0.728 0.457 1.000 0.571 CB 1.064 8 residues pruned to eliminate duplicates Z: 8 2.478 1.758 -0.140 0.421 0.714 0.429 CB 0.942 7 residues pruned to eliminate duplicates Z: 8 5.622 1.909 0.628 0.204 0.714 0.429 CB 1.360 Z: 29 21.241 1.914 0.993 0.482 0.821 0.571 CB 1.304 29 residues pruned to eliminate duplicates Z: 6 4.068 1.645 0.003 0.526 0.800 0.600 N 1.343 Z: 26 14.412 2.018 0.853 0.351 0.760 0.560 CB 1.192 26 residues pruned to eliminate duplicates Z: 18 12.958 1.893 0.639 0.489 0.765 0.529 CB 1.339 18 residues pruned to eliminate duplicates Z: 6 3.819 1.667 0.114 0.799 1.000 0.800 CB 0.708 6 residues pruned to eliminate duplicates Z: 7 3.327 1.508 0.421 0.431 0.667 0.333 CB 1.021 7 residues pruned to eliminate duplicates Z: 7 7.553 1.876 -0.088 0.618 1.000 0.500 CA 1.611 8 residues pruned to eliminate duplicates Z: 11 24.454 2.138 1.034 0.680 0.900 0.800 CA 1.675 11 residues pruned to eliminate duplicates Z: 20 19.068 2.083 0.625 0.397 0.895 0.474 CB 1.610 20 residues pruned to eliminate duplicates Z: 10 8.201 1.589 0.438 0.667 0.778 0.667 N 1.319 10 residues pruned to eliminate duplicates Z: 6 3.553 1.923 0.368 0.298 0.800 0.600 CB 0.946 6 residues pruned to eliminate duplicates Z: 6 2.756 1.732 0.033 0.452 1.000 0.400 CB 0.724 6 residues pruned to eliminate duplicates Z: 16 11.268 1.873 0.482 0.396 0.933 0.733 CB 1.254 16 residues pruned to eliminate duplicates Z: 18 5.987 1.611 0.526 0.312 0.647 0.235 CB 1.124 Z: 22 10.995 1.930 0.379 0.335 0.762 0.429 CB 1.417 15 residues pruned to eliminate duplicates Z: 6 8.269 1.852 0.807 0.656 1.000 1.000 CB 0.956 5 residues pruned to eliminate duplicates Z: 12 6.412 1.765 0.264 0.489 0.909 0.727 CB 0.964 12 residues pruned to eliminate duplicates Z: 6 3.403 1.625 0.322 0.362 0.800 0.200 CB 1.028 6 residues pruned to eliminate duplicates Z: 13 8.370 1.655 0.375 0.470 0.917 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 9 4.633 1.554 0.051 0.461 1.000 0.500 CB 1.044 9 residues pruned to eliminate duplicates Z: 24 19.863 1.931 0.721 0.481 0.870 0.522 CA 1.461 24 residues pruned to eliminate duplicates Z: 6 4.245 1.392 1.192 0.467 0.600 0.600 O 1.072 6 residues pruned to eliminate duplicates Z: 10 5.010 1.550 0.637 0.359 0.778 0.444 CB 0.985 10 residues pruned to eliminate duplicates Z: 9 2.957 1.240 0.247 0.395 0.875 0.375 CB 0.864 Z: 14 9.209 1.797 0.292 0.446 0.923 0.462 N 1.259 8 residues pruned to eliminate duplicates Z: 23 22.091 2.041 0.703 0.497 0.955 0.727 CB 1.424 23 residues pruned to eliminate duplicates Z: 17 11.333 1.906 0.343 0.523 1.000 0.750 CB 1.083 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 2.734 1.685 0.104 0.332 0.700 0.400 CB 0.798 8 residues pruned to eliminate duplicates Z: 6 9.388 1.849 0.686 0.444 1.000 0.800 CA 1.427 6 residues pruned to eliminate duplicates Z: 10 13.143 1.921 0.611 0.563 1.000 0.556 CB 1.331 10 residues pruned to eliminate duplicates Z: 8 10.726 2.018 0.625 0.535 0.714 0.571 CA 1.671 8 residues pruned to eliminate duplicates Z: 11 12.909 1.923 0.815 0.583 0.800 0.700 CB 1.350 11 residues pruned to eliminate duplicates Z: 30 17.666 2.045 0.545 0.430 0.793 0.517 CB 1.407 30 residues pruned to eliminate duplicates Z: 44 23.119 1.994 0.629 0.471 0.837 0.558 CB 1.335 44 residues pruned to eliminate duplicates Z: 28 18.966 2.057 0.683 0.409 0.815 0.667 CB 1.424 28 residues pruned to eliminate duplicates Z: 30 21.915 2.039 0.753 0.467 0.897 0.586 CB 1.312 30 residues pruned to eliminate duplicates Z: 11 10.473 1.662 0.658 0.546 0.900 0.500 CB 1.277 11 residues pruned to eliminate duplicates Z: 14 9.908 1.710 0.515 0.465 0.923 0.615 CB 1.192 14 residues pruned to eliminate duplicates Z: 35 22.663 1.966 0.740 0.497 0.853 0.559 CB 1.337 35 residues pruned to eliminate duplicates Z: 17 16.926 1.932 0.750 0.481 0.875 0.500 CB 1.458 38 residues pruned to eliminate duplicates Z: 7 4.143 1.542 0.441 0.300 0.833 0.500 N 1.142 7 residues pruned to eliminate duplicates Z: 26 18.633 2.127 0.424 0.513 0.840 0.480 CA 1.446 26 residues pruned to eliminate duplicates Z: 33 24.231 2.023 0.766 0.475 0.875 0.562 CB 1.405 33 residues pruned to eliminate duplicates Z: 20 18.384 2.149 0.612 0.500 0.789 0.579 CB 1.542 20 residues pruned to eliminate duplicates Z: 20 20.438 2.123 0.648 0.585 0.842 0.526 CA 1.467 20 residues pruned to eliminate duplicates Z: 13 15.465 2.165 0.718 0.466 0.833 0.583 CA 1.491 13 residues pruned to eliminate duplicates Z: 17 14.609 1.972 0.556 0.488 0.875 0.562 CA 1.376 17 residues pruned to eliminate duplicates Z: 22 16.288 2.031 0.630 0.493 0.810 0.524 CB 1.336 22 residues pruned to eliminate duplicates Z: 20 21.661 2.117 0.678 0.543 0.895 0.474 CA 1.500 20 residues pruned to eliminate duplicates Z: 26 20.084 2.007 0.601 0.557 0.920 0.640 CB 1.286 26 residues pruned to eliminate duplicates Z: 6 5.261 1.633 0.764 0.275 0.800 0.600 O 1.318 6 residues pruned to eliminate duplicates Z: 10 8.630 1.827 0.529 0.529 0.778 0.556 CA 1.287 10 residues pruned to eliminate duplicates Z: 25 20.539 2.128 0.559 0.489 0.875 0.500 CB 1.460 25 residues pruned to eliminate duplicates Z: 33 30.846 2.166 0.847 0.519 0.875 0.656 CB 1.529 33 residues pruned to eliminate duplicates Z: 29 17.359 2.072 0.463 0.481 0.857 0.500 CB 1.287 29 residues pruned to eliminate duplicates Z: 26 19.916 2.132 0.457 0.471 0.880 0.520 CA 1.500 26 residues pruned to eliminate duplicates Z: 26 25.396 2.181 0.791 0.447 0.880 0.480 CB 1.560 26 residues pruned to eliminate duplicates Z: 35 21.158 2.072 0.462 0.464 0.882 0.471 CB 1.407 35 residues pruned to eliminate duplicates Z: 33 26.602 2.161 0.598 0.493 0.906 0.469 CB 1.514 33 residues pruned to eliminate duplicates Z: 17 11.134 1.925 0.663 0.365 0.812 0.438 CB 1.238 17 residues pruned to eliminate duplicates Z: 10 5.938 1.828 0.725 0.371 0.667 0.333 CB 1.080 10 residues pruned to eliminate duplicates Z: 8 7.359 1.846 0.630 0.551 0.857 0.429 CB 1.026 8 residues pruned to eliminate duplicates Z: 46 29.273 2.123 0.619 0.484 0.867 0.578 CB 1.489 46 residues pruned to eliminate duplicates Z: 14 19.542 2.173 1.066 0.573 0.846 0.538 CA 1.330 14 residues pruned to eliminate duplicates Z: 27 28.887 2.114 1.072 0.516 0.846 0.615 CB 1.505 27 residues pruned to eliminate duplicates Z: 39 23.790 2.059 0.873 0.464 0.816 0.474 CB 1.273 39 residues pruned to eliminate duplicates Z: 11 17.819 2.254 1.112 0.535 0.700 0.500 CA 1.633 11 residues pruned to eliminate duplicates Z: 16 30.791 2.267 1.280 0.622 0.867 0.733 CA 1.582 16 residues pruned to eliminate duplicates Z: 38 22.716 2.100 0.756 0.503 0.757 0.595 CB 1.334 38 residues pruned to eliminate duplicates Z: 16 17.312 2.088 0.956 0.411 0.800 0.600 CB 1.501 16 residues pruned to eliminate duplicates Z: 16 16.090 2.019 0.935 0.482 0.800 0.600 CB 1.352 16 residues pruned to eliminate duplicates Z: 29 26.908 2.119 1.023 0.499 0.893 0.571 CB 1.331 29 residues pruned to eliminate duplicates Z: 44 35.138 2.101 0.891 0.516 0.907 0.558 CB 1.464 44 residues pruned to eliminate duplicates Z: 56 32.557 2.077 0.746 0.484 0.891 0.618 CB 1.381 56 residues pruned to eliminate duplicates Z: 26 24.498 2.133 0.838 0.483 0.840 0.640 CB 1.514 26 residues pruned to eliminate duplicates Z: 16 16.174 2.134 0.990 0.440 0.733 0.600 CB 1.426 16 residues pruned to eliminate duplicates Z: 11 22.511 2.194 1.259 0.698 0.900 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 18 18.564 1.942 0.971 0.546 0.824 0.471 CB 1.365 18 residues pruned to eliminate duplicates Z: 29 31.217 2.138 1.152 0.582 0.857 0.643 CB 1.382 29 residues pruned to eliminate duplicates Z: 17 16.671 2.016 1.030 0.554 0.812 0.688 CB 1.189 17 residues pruned to eliminate duplicates Z: 11 21.053 2.182 1.223 0.616 0.900 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 24 21.104 2.046 1.035 0.490 0.826 0.652 CB 1.293 24 residues pruned to eliminate duplicates Z: 28 26.791 2.065 0.989 0.571 0.852 0.593 CB 1.376 28 residues pruned to eliminate duplicates Z: 17 14.432 1.909 0.949 0.491 0.750 0.500 CB 1.305 17 residues pruned to eliminate duplicates Z: 40 26.774 2.188 0.756 0.393 0.872 0.538 CB 1.434 40 residues pruned to eliminate duplicates Z: 20 15.801 2.225 0.724 0.304 0.789 0.579 CB 1.489 20 residues pruned to eliminate duplicates Z: 75 34.929 2.159 0.661 0.425 0.838 0.554 CB 1.460 75 residues pruned to eliminate duplicates Z: 34 24.719 2.248 0.551 0.451 0.909 0.636 CB 1.427 34 residues pruned to eliminate duplicates Z: 36 29.552 2.190 0.741 0.479 0.914 0.543 CB 1.463 36 residues pruned to eliminate duplicates Z: 19 19.559 2.310 0.679 0.386 0.944 0.389 CB 1.421 19 residues pruned to eliminate duplicates Z: 72 33.933 2.182 0.648 0.440 0.803 0.549 CB 1.484 72 residues pruned to eliminate duplicates Z: 38 21.095 2.179 0.498 0.424 0.838 0.595 CB 1.372 38 residues pruned to eliminate duplicates Z: 36 18.162 2.118 0.705 0.341 0.771 0.571 CB 1.310 36 residues pruned to eliminate duplicates Z: 22 16.781 2.267 0.788 0.359 0.857 0.381 CB 1.226 22 residues pruned to eliminate duplicates Z: 20 15.651 2.307 0.820 0.360 0.789 0.526 CB 1.260 20 residues pruned to eliminate duplicates Z: 39 22.615 2.178 0.660 0.370 0.842 0.526 CB 1.385 39 residues pruned to eliminate duplicates Z: 36 26.169 2.239 0.621 0.442 0.914 0.514 CB 1.416 36 residues pruned to eliminate duplicates Z: 37 22.370 2.145 0.536 0.452 0.917 0.583 CB 1.297 37 residues pruned to eliminate duplicates Z: 28 17.000 2.188 0.669 0.445 0.778 0.593 CB 1.219 28 residues pruned to eliminate duplicates Z: 21 15.497 2.321 0.670 0.385 0.800 0.550 CB 1.263 21 residues pruned to eliminate duplicates Z: 27 23.049 2.186 0.908 0.409 0.846 0.462 CB 1.409 27 residues pruned to eliminate duplicates Z: 37 25.131 2.199 0.576 0.451 0.944 0.556 CB 1.346 37 residues pruned to eliminate duplicates Z: 22 13.002 2.197 0.762 0.270 0.714 0.286 CB 1.333 22 residues pruned to eliminate duplicates Z: 39 28.846 2.161 0.826 0.450 0.921 0.605 CB 1.356 39 residues pruned to eliminate duplicates Z: 12 17.414 2.114 0.880 0.581 0.818 0.545 CB 1.493 12 residues pruned to eliminate duplicates Z: 27 21.626 2.102 0.676 0.532 0.885 0.500 CB 1.319 27 residues pruned to eliminate duplicates Z: 39 28.564 2.234 0.852 0.438 0.816 0.500 CB 1.463 39 residues pruned to eliminate duplicates Z: 41 22.017 2.152 0.723 0.393 0.775 0.450 CB 1.357 41 residues pruned to eliminate duplicates Z: 23 18.705 2.064 0.581 0.477 0.864 0.591 CB 1.449 23 residues pruned to eliminate duplicates Z: 6 2.094 1.682 0.134 0.100 0.600 0.200 O 1.364 6 residues pruned to eliminate duplicates Z: 21 18.563 1.951 0.736 0.444 0.900 0.600 CA 1.443 21 residues pruned to eliminate duplicates Z: 18 18.162 2.134 0.682 0.473 0.824 0.471 CB 1.532 18 residues pruned to eliminate duplicates Z: 20 27.737 2.109 1.024 0.596 0.895 0.737 CB 1.519 20 residues pruned to eliminate duplicates Z: 18 25.791 2.074 1.027 0.597 0.941 0.706 CB 1.442 18 residues pruned to eliminate duplicates Z: 10 15.294 2.159 0.644 0.444 0.889 0.556 CB 1.712 10 residues pruned to eliminate duplicates Z: 19 26.634 2.143 0.849 0.561 1.000 0.611 CB 1.494 19 residues pruned to eliminate duplicates Z: 19 27.571 2.171 0.899 0.632 0.944 0.722 CB 1.473 19 residues pruned to eliminate duplicates Z: 19 25.173 2.099 0.921 0.615 0.889 0.556 CB 1.484 19 residues pruned to eliminate duplicates Z: 20 26.942 2.162 0.811 0.532 0.947 0.579 CA 1.615 20 residues pruned to eliminate duplicates Z: 33 28.289 2.074 0.790 0.499 0.906 0.656 CB 1.488 33 residues pruned to eliminate duplicates Z: 45 29.177 2.000 0.758 0.509 0.886 0.636 CB 1.399 45 residues pruned to eliminate duplicates Z: 33 28.675 2.077 0.873 0.480 0.906 0.688 CB 1.467 33 residues pruned to eliminate duplicates Z: 43 31.983 1.998 0.787 0.557 0.929 0.762 CB 1.408 43 residues pruned to eliminate duplicates Z: 23 22.238 2.055 0.790 0.470 0.955 0.682 CB 1.392 23 residues pruned to eliminate duplicates Z: 23 20.713 2.041 0.884 0.444 0.864 0.727 CB 1.408 23 residues pruned to eliminate duplicates Z: 22 23.146 2.069 0.791 0.500 0.952 0.762 CB 1.431 22 residues pruned to eliminate duplicates Z: 35 23.052 1.985 0.755 0.491 0.853 0.676 CB 1.343 35 residues pruned to eliminate duplicates Z: 23 21.393 2.054 0.829 0.462 0.909 0.727 CB 1.388 23 residues pruned to eliminate duplicates Z: 42 28.970 2.013 0.793 0.535 0.927 0.707 CB 1.306 42 residues pruned to eliminate duplicates Z: 22 21.098 2.106 0.756 0.481 0.905 0.667 CB 1.402 22 residues pruned to eliminate duplicates Z: 23 19.941 2.061 0.755 0.450 0.909 0.773 CB 1.360 23 residues pruned to eliminate duplicates Z: 43 30.408 2.099 0.779 0.478 0.905 0.667 CB 1.420 43 residues pruned to eliminate duplicates Z: 24 21.743 2.023 0.871 0.403 0.913 0.783 CB 1.452 24 residues pruned to eliminate duplicates Z: 33 30.864 2.110 0.889 0.514 0.906 0.719 CB 1.490 33 residues pruned to eliminate duplicates Z: 24 16.075 1.970 0.786 0.394 0.826 0.696 CB 1.291 24 residues pruned to eliminate duplicates Z: 22 24.616 2.105 0.773 0.512 1.000 0.762 CB 1.422 22 residues pruned to eliminate duplicates Z: 22 21.241 2.066 0.689 0.489 0.952 0.762 CB 1.410 22 residues pruned to eliminate duplicates Z: 24 21.311 2.002 0.782 0.436 0.957 0.739 CB 1.391 24 residues pruned to eliminate duplicates Z: 25 20.157 1.962 0.648 0.482 0.958 0.708 CB 1.353 25 residues pruned to eliminate duplicates Z: 23 21.666 2.061 0.716 0.517 0.909 0.682 CB 1.414 23 residues pruned to eliminate duplicates Z: 23 23.035 2.049 0.714 0.527 0.909 0.818 CB 1.497 23 residues pruned to eliminate duplicates Z: 42 34.783 2.072 0.833 0.538 0.951 0.634 CB 1.448 42 residues pruned to eliminate duplicates Z: 34 23.461 1.976 0.801 0.466 0.879 0.636 CB 1.351 34 residues pruned to eliminate duplicates Z: 26 20.754 1.959 0.713 0.466 0.960 0.680 CB 1.333 26 residues pruned to eliminate duplicates Z: 43 23.587 1.946 0.713 0.497 0.857 0.643 CB 1.278 43 residues pruned to eliminate duplicates Z: 10 8.918 2.007 0.521 0.549 0.778 0.667 CB 1.194 10 residues pruned to eliminate duplicates Z: 10 11.201 2.028 0.847 0.555 0.778 0.667 CB 1.214 10 residues pruned to eliminate duplicates Z: 11 12.898 2.080 0.592 0.524 0.800 0.500 CB 1.503 11 residues pruned to eliminate duplicates Z: 12 14.969 2.021 0.935 0.538 0.727 0.455 CB 1.529 12 residues pruned to eliminate duplicates Z: 18 14.683 1.957 0.703 0.444 0.824 0.529 CB 1.374 18 residues pruned to eliminate duplicates Z: 24 19.905 2.062 0.876 0.486 0.783 0.522 CB 1.391 24 residues pruned to eliminate duplicates Z: 26 20.281 2.002 0.821 0.510 0.800 0.560 CB 1.377 26 residues pruned to eliminate duplicates Z: 25 19.562 1.964 0.865 0.508 0.833 0.583 CB 1.298 25 residues pruned to eliminate duplicates Z: 23 16.204 2.102 0.563 0.357 0.818 0.591 CB 1.499 23 residues pruned to eliminate duplicates Z: 23 14.274 2.010 0.528 0.357 0.773 0.455 CB 1.495 23 residues pruned to eliminate duplicates Z: 51 22.342 1.992 0.661 0.420 0.800 0.580 CB 1.297 51 residues pruned to eliminate duplicates Z: 10 11.810 1.872 0.944 0.502 0.778 0.667 CB 1.387 10 residues pruned to eliminate duplicates Z: 30 17.040 2.015 0.539 0.422 0.828 0.586 CB 1.337 30 residues pruned to eliminate duplicates Z: 22 17.023 2.054 0.671 0.379 0.857 0.667 CB 1.435 22 residues pruned to eliminate duplicates Z: 22 20.530 2.101 0.780 0.417 0.857 0.619 CB 1.524 22 residues pruned to eliminate duplicates Z: 29 17.387 2.098 0.429 0.449 0.857 0.536 CB 1.348 29 residues pruned to eliminate duplicates Z: 22 13.226 2.068 0.394 0.364 0.810 0.571 CB 1.432 22 residues pruned to eliminate duplicates Z: 22 15.441 2.037 0.686 0.363 0.810 0.619 CB 1.404 22 residues pruned to eliminate duplicates Z: 21 17.073 2.156 0.612 0.384 0.850 0.700 CB 1.462 21 residues pruned to eliminate duplicates Z: 21 16.293 2.108 0.669 0.385 0.850 0.600 CB 1.376 21 residues pruned to eliminate duplicates Z: 21 17.787 2.138 0.672 0.392 0.850 0.650 CB 1.467 21 residues pruned to eliminate duplicates Z: 20 17.875 2.158 0.613 0.403 0.842 0.579 CB 1.549 20 residues pruned to eliminate duplicates Z: 29 17.192 2.106 0.517 0.414 0.821 0.500 CB 1.355 29 residues pruned to eliminate duplicates Z: 36 17.185 1.962 0.662 0.378 0.743 0.457 CB 1.366 36 residues pruned to eliminate duplicates Z: 22 16.947 2.094 0.682 0.369 0.857 0.476 CB 1.410 22 residues pruned to eliminate duplicates Z: 26 13.906 2.020 0.687 0.329 0.720 0.520 CB 1.367 26 residues pruned to eliminate duplicates Z: 17 11.794 1.982 0.680 0.206 0.875 0.438 CB 1.433 17 residues pruned to eliminate duplicates Z: 19 13.470 2.095 0.540 0.408 0.722 0.389 CB 1.502 19 residues pruned to eliminate duplicates Z: 20 12.952 2.043 0.484 0.381 0.789 0.526 CB 1.410 20 residues pruned to eliminate duplicates Z: 23 14.548 1.949 0.549 0.346 0.864 0.455 CB 1.407 23 residues pruned to eliminate duplicates Z: 22 21.644 2.053 0.675 0.521 0.952 0.762 CB 1.411 22 residues pruned to eliminate duplicates Z: 22 19.102 2.032 0.606 0.533 0.952 0.810 CB 1.298 22 residues pruned to eliminate duplicates Z: 22 17.054 2.014 0.595 0.542 0.905 0.762 CB 1.229 22 residues pruned to eliminate duplicates Z: 8 3.408 1.725 0.609 0.313 0.571 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 22 16.061 2.000 0.582 0.484 0.905 0.762 CB 1.245 22 residues pruned to eliminate duplicates Z: 23 18.697 1.990 0.595 0.490 0.955 0.773 CB 1.328 23 residues pruned to eliminate duplicates Z: 24 15.646 1.948 0.583 0.454 0.870 0.739 CB 1.276 24 residues pruned to eliminate duplicates Z: 21 15.673 2.085 0.409 0.488 1.000 0.650 CB 1.207 21 residues pruned to eliminate duplicates Z: 21 18.184 2.039 0.530 0.522 0.950 0.700 CB 1.342 21 residues pruned to eliminate duplicates Z: 32 18.369 1.901 0.612 0.446 0.935 0.516 CB 1.217 32 residues pruned to eliminate duplicates Z: 20 21.688 2.115 0.648 0.553 1.000 0.737 CB 1.355 20 residues pruned to eliminate duplicates Z: 21 20.123 2.093 0.711 0.562 0.950 0.750 CB 1.246 21 residues pruned to eliminate duplicates Z: 13 15.620 2.045 0.751 0.552 1.000 0.917 CB 1.198 13 residues pruned to eliminate duplicates Z: 23 24.081 2.058 0.833 0.608 1.000 0.818 CB 1.228 23 residues pruned to eliminate duplicates Z: 15 14.447 2.032 0.657 0.550 0.929 0.857 CB 1.176 15 residues pruned to eliminate duplicates Z: 14 14.680 2.064 0.605 0.641 1.000 0.923 CB 1.078 14 residues pruned to eliminate duplicates Z: 6 4.393 1.802 0.153 0.444 1.000 0.600 CB 1.001 6 residues pruned to eliminate duplicates Z: 34 21.568 2.012 0.558 0.508 0.909 0.606 CB 1.307 34 residues pruned to eliminate duplicates Z: 17 14.977 2.040 0.459 0.570 1.000 0.750 CB 1.175 17 residues pruned to eliminate duplicates Z: 24 21.252 1.997 0.669 0.560 0.957 0.696 CB 1.312 24 residues pruned to eliminate duplicates Z: 16 17.851 2.044 0.726 0.592 0.933 0.867 CB 1.282 16 residues pruned to eliminate duplicates Z: 16 15.173 2.041 0.536 0.571 0.933 0.733 CB 1.250 16 residues pruned to eliminate duplicates Z: 16 17.422 2.101 0.537 0.561 1.000 0.733 CB 1.313 16 residues pruned to eliminate duplicates Z: 17 15.420 2.084 0.538 0.565 0.938 0.750 CB 1.205 17 residues pruned to eliminate duplicates Z: 13 11.808 1.948 0.687 0.405 0.917 0.583 CB 1.250 13 residues pruned to eliminate duplicates Z: 10 17.207 2.050 0.686 0.565 1.000 0.667 CB 1.558 11 residues pruned to eliminate duplicates Z: 6 7.915 1.730 1.036 0.447 1.000 0.800 CB 1.061 6 residues pruned to eliminate duplicates Z: 14 20.493 2.188 0.611 0.480 1.000 0.538 CB 1.645 11 residues pruned to eliminate duplicates Z: 6 6.778 1.696 0.799 0.435 0.800 0.400 O 1.327 6 residues pruned to eliminate duplicates Z: 10 20.489 2.243 0.736 0.574 1.000 0.778 CB 1.632 10 residues pruned to eliminate duplicates Z: 25 16.553 2.072 0.521 0.399 0.833 0.458 CB 1.431 25 residues pruned to eliminate duplicates Z: 14 28.287 2.236 0.851 0.618 1.000 0.769 CB 1.695 14 residues pruned to eliminate duplicates Z: 6 3.901 1.661 0.441 0.257 0.800 0.600 CA 1.203 6 residues pruned to eliminate duplicates Z: 14 24.357 2.223 0.801 0.532 1.000 0.769 CB 1.635 14 residues pruned to eliminate duplicates Z: 24 21.645 2.172 0.643 0.504 0.913 0.609 CB 1.379 24 residues pruned to eliminate duplicates Z: 33 19.179 2.023 0.588 0.474 0.844 0.562 CB 1.284 33 residues pruned to eliminate duplicates Z: 28 24.914 2.139 0.681 0.496 0.963 0.704 CB 1.390 28 residues pruned to eliminate duplicates Z: 21 16.755 1.997 0.708 0.473 0.850 0.550 CB 1.328 21 residues pruned to eliminate duplicates Z: 26 16.322 1.928 0.808 0.427 0.840 0.520 CB 1.202 26 residues pruned to eliminate duplicates Z: 24 17.232 2.128 0.411 0.436 0.870 0.478 CB 1.470 24 residues pruned to eliminate duplicates Z: 23 24.245 2.113 0.784 0.584 0.909 0.636 CB 1.392 23 residues pruned to eliminate duplicates Z: 19 18.237 2.118 0.737 0.497 0.833 0.556 CA 1.406 19 residues pruned to eliminate duplicates Z: 28 27.435 2.163 0.726 0.490 0.963 0.630 CB 1.484 27 residues pruned to eliminate duplicates Z: 6 5.653 1.607 1.292 0.452 0.600 0.400 C 1.202 6 residues pruned to eliminate duplicates Z: 25 15.288 2.043 0.515 0.349 0.833 0.458 CB 1.425 25 residues pruned to eliminate duplicates 232 residues left after pruning, divided into chains as follows: A: 5 B: 227 CC for partial structure against native data = 41.68 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 5 used as input for final density modification = 0.300, Contrast = 0.436, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.499, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.809 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.04 - 3.19 - 2.78 - 2.52 - 2.33 - 2.19 - 2.08 - 1.99 - 1.91 - 1.84 0.723 0.727 0.720 0.738 0.713 0.667 0.654 0.634 0.573 0.542 0.880 0.876 0.892 0.913 0.887 0.827 0.793 0.769 0.687 0.630 N 2487 2499 2458 2498 2592 2512 2452 2444 2586 2223 Estimated mean FOM = 0.670 Pseudo-free CC = 69.65 % Best trace (cycle 5 with CC 41.68%) was saved as ./2ooj-1.8-parrot-noncs/2ooj-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.8 - FFTs and peak-searches 11.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 749.3 - Tripeptide search 4445.8 - Chain tracing 0.0 - NCS analysis 10.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:31:03 Total time: 5220.25 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 87.39 Used memory is bytes: 23063616