null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:32:14 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.ins Phases from ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.phi Native data from ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.hkl Listing output to ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.lst Phases output to ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.phs Poly-Ala trace output to ./1o6a-1.9-parrot-noncs/1o6a-1.9-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 41 21 2 Allowed origin shift code: 9 17921 Reflections read from file ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.phi 17921 Reflections read from file ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.hkl 17921 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000651h^2 +0.000651k^2 -0.000257l^2 +0.000000kl +0.000000hl +0.000000hk 4 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 23 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.794 = 0.294, Contrast = 0.395, Connect. = 0.716 for dens.mod. cycle 1 = 0.294, Contrast = 0.483, Connect. = 0.735 for dens.mod. cycle 2 = 0.294, Contrast = 0.561, Connect. = 0.764 for dens.mod. cycle 3 = 0.294, Contrast = 0.577, Connect. = 0.770 for dens.mod. cycle 4 = 0.294, Contrast = 0.586, Connect. = 0.773 for dens.mod. cycle 5 = 0.294, Contrast = 0.592, Connect. = 0.775 for dens.mod. cycle 6 = 0.294, Contrast = 0.596, Connect. = 0.776 for dens.mod. cycle 7 = 0.294, Contrast = 0.600, Connect. = 0.777 for dens.mod. cycle 8 = 0.295, Contrast = 0.602, Connect. = 0.778 for dens.mod. cycle 9 = 0.294, Contrast = 0.603, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1072 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 28.143 2.259 1.062 0.494 0.895 0.684 CB 1.559 B: 38 35.042 2.199 0.847 0.511 0.919 0.595 CB 1.527 C: 16 20.622 1.926 1.089 0.629 0.933 0.800 CB 1.256 D: 42 34.300 2.091 0.843 0.465 0.927 0.610 CB 1.554 20 residues pruned to eliminate duplicates E: 52 45.031 2.135 1.062 0.523 0.941 0.706 CB 1.488 11 residues pruned to eliminate duplicates F: 28 26.205 2.128 0.999 0.389 0.852 0.556 CB 1.565 28 residues pruned to eliminate duplicates G: 35 37.885 2.199 0.965 0.525 0.941 0.559 CB 1.559 35 residues pruned to eliminate duplicates H: 52 45.708 2.196 1.082 0.533 0.922 0.686 CB 1.471 40 residues pruned to eliminate duplicates I: 54 44.086 2.153 1.062 0.512 0.925 0.604 CB 1.457 54 residues pruned to eliminate duplicates J: 21 18.631 2.136 0.844 0.394 0.800 0.550 CB 1.479 21 residues pruned to eliminate duplicates K: 28 20.001 2.021 0.825 0.371 0.778 0.407 CB 1.541 28 residues pruned to eliminate duplicates L: 21 20.689 2.027 0.869 0.428 0.900 0.350 CB 1.462 21 residues pruned to eliminate duplicates M: 35 30.512 2.065 0.941 0.520 0.912 0.588 CB 1.403 35 residues pruned to eliminate duplicates N: 47 44.977 2.173 1.030 0.554 0.913 0.696 CB 1.562 46 residues pruned to eliminate duplicates O: 21 19.195 2.077 0.850 0.471 0.850 0.500 CB 1.353 21 residues pruned to eliminate duplicates P: 9 12.009 2.208 -0.010 0.868 1.000 1.000 CA 1.420 9 residues pruned to eliminate duplicates Q: 21 25.766 2.212 1.162 0.499 0.850 0.600 CB 1.420 21 residues pruned to eliminate duplicates R: 46 40.721 2.127 1.040 0.513 0.911 0.644 CB 1.516 46 residues pruned to eliminate duplicates S: 9 15.511 2.144 0.831 0.846 0.750 0.500 CA 1.384 9 residues pruned to eliminate duplicates T: 46 40.170 2.214 1.121 0.444 0.867 0.533 CB 1.558 46 residues pruned to eliminate duplicates U: 26 32.953 2.180 1.155 0.495 0.920 0.480 CB 1.533 26 residues pruned to eliminate duplicates V: 43 44.738 2.207 1.134 0.495 0.929 0.595 CB 1.587 43 residues pruned to eliminate duplicates W: 16 23.726 1.990 0.942 0.666 1.000 0.733 CB 1.359 15 residues pruned to eliminate duplicates X: 37 29.062 2.055 1.066 0.512 0.833 0.639 CB 1.353 37 residues pruned to eliminate duplicates Y: 37 31.344 2.076 0.914 0.530 0.917 0.694 CB 1.392 37 residues pruned to eliminate duplicates Z: 46 38.043 2.160 0.918 0.503 0.889 0.667 CB 1.536 46 residues pruned to eliminate duplicates Z: 46 42.475 2.181 1.082 0.544 0.889 0.622 CB 1.504 46 residues pruned to eliminate duplicates Z: 9 18.807 2.178 0.494 0.844 1.000 0.750 CA 1.520 9 residues pruned to eliminate duplicates Z: 43 44.895 2.284 1.134 0.492 0.881 0.690 CB 1.626 43 residues pruned to eliminate duplicates Z: 12 14.207 2.191 0.932 0.362 0.818 0.727 CB 1.434 12 residues pruned to eliminate duplicates Z: 8 20.328 2.182 0.650 0.889 1.000 0.857 CA 1.537 8 residues pruned to eliminate duplicates Z: 23 22.613 2.001 0.846 0.556 0.818 0.545 CB 1.510 23 residues pruned to eliminate duplicates Z: 112 57.757 2.162 1.006 0.502 0.874 0.568 CB 1.444 151 residues pruned to eliminate duplicates Z: 55 30.979 2.097 0.766 0.397 0.907 0.574 CB 1.399 55 residues pruned to eliminate duplicates Z: 10 20.022 2.030 0.882 0.869 0.889 0.444 CA 1.435 10 residues pruned to eliminate duplicates Z: 31 34.544 2.177 0.952 0.581 0.900 0.667 CB 1.526 31 residues pruned to eliminate duplicates Z: 46 38.200 2.174 0.980 0.497 0.911 0.644 CB 1.456 46 residues pruned to eliminate duplicates Z: 34 25.860 1.991 0.871 0.448 0.909 0.515 CB 1.403 34 residues pruned to eliminate duplicates Z: 80 57.725 2.214 1.155 0.536 0.899 0.633 CB 1.463 80 residues pruned to eliminate duplicates Z: 54 41.182 2.126 0.974 0.524 0.943 0.566 CB 1.395 54 residues pruned to eliminate duplicates Z: 20 25.332 2.233 1.027 0.481 0.842 0.684 CB 1.554 20 residues pruned to eliminate duplicates Z: 10 11.944 1.873 0.882 0.801 0.889 0.333 CA 0.977 Z: 47 38.333 2.170 0.967 0.506 0.891 0.674 CB 1.477 57 residues pruned to eliminate duplicates Z: 54 40.722 2.156 0.974 0.492 0.925 0.566 CB 1.433 54 residues pruned to eliminate duplicates Z: 71 52.655 2.128 0.989 0.573 0.929 0.629 CB 1.492 71 residues pruned to eliminate duplicates Z: 9 16.571 2.011 0.511 0.854 1.000 1.000 CB 1.424 9 residues pruned to eliminate duplicates Z: 56 48.363 2.201 1.132 0.509 0.909 0.636 CB 1.514 56 residues pruned to eliminate duplicates Z: 47 37.943 2.161 0.897 0.523 0.891 0.717 CB 1.498 47 residues pruned to eliminate duplicates Z: 36 27.995 2.130 0.908 0.520 0.800 0.571 CB 1.427 36 residues pruned to eliminate duplicates Z: 7 3.094 1.620 0.692 0.410 0.500 0.333 N 1.012 Z: 6 9.782 1.703 0.674 0.596 1.000 0.600 CA 1.401 Z: 79 54.202 2.197 0.924 0.545 0.923 0.692 CB 1.505 79 residues pruned to eliminate duplicates Z: 50 44.398 2.211 1.013 0.531 0.898 0.673 CB 1.540 50 residues pruned to eliminate duplicates Z: 10 15.997 1.833 0.568 0.898 1.000 1.000 CA 1.327 10 residues pruned to eliminate duplicates 6 1.342 1.704 0.051 0.100 0.600 0.200 CB 0.931 ? Z: 11 12.770 1.778 0.357 0.900 1.000 0.600 CA 1.196 11 residues pruned to eliminate duplicates Z: 47 40.016 2.153 1.008 0.528 0.891 0.739 CB 1.490 47 residues pruned to eliminate duplicates Z: 9 16.664 1.842 0.847 0.883 1.000 0.875 CA 1.252 Z: 10 12.963 1.890 0.877 0.736 0.889 0.556 CB 1.108 10 residues pruned to eliminate duplicates Z: 10 17.122 1.701 0.843 0.879 1.000 0.778 CB 1.321 Z: 46 37.838 2.094 0.949 0.558 0.911 0.622 CB 1.434 55 residues pruned to eliminate duplicates Z: 80 56.215 2.161 0.920 0.540 0.962 0.709 CB 1.524 80 residues pruned to eliminate duplicates Z: 27 29.732 2.066 1.048 0.471 0.923 0.615 CB 1.537 27 residues pruned to eliminate duplicates Z: 9 17.877 1.813 0.846 0.902 1.000 0.750 CB 1.347 9 residues pruned to eliminate duplicates Z: 28 27.719 2.204 1.215 0.415 0.815 0.481 CB 1.465 28 residues pruned to eliminate duplicates Z: 80 49.515 2.151 0.858 0.528 0.937 0.595 CB 1.448 80 residues pruned to eliminate duplicates Z: 58 50.343 2.230 1.033 0.523 0.930 0.596 CB 1.547 58 residues pruned to eliminate duplicates Z: 9 15.587 2.020 1.265 0.860 0.750 0.750 CA 1.181 Z: 81 55.045 2.158 1.022 0.522 0.925 0.675 CB 1.492 89 residues pruned to eliminate duplicates Z: 10 19.032 1.872 0.927 0.903 1.000 0.778 CA 1.253 12 residues pruned to eliminate duplicates Z: 39 32.493 2.074 1.053 0.429 0.921 0.605 CB 1.447 39 residues pruned to eliminate duplicates Z: 31 29.803 2.072 0.870 0.586 0.933 0.767 CB 1.386 41 residues pruned to eliminate duplicates Z: 10 14.026 1.653 0.792 0.874 0.889 0.556 CB 1.292 Z: 39 32.011 2.068 0.890 0.500 0.921 0.658 CB 1.441 39 residues pruned to eliminate duplicates Z: 6 6.200 1.605 0.773 0.565 0.800 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 50 44.486 2.188 1.153 0.502 0.918 0.653 CB 1.466 50 residues pruned to eliminate duplicates Z: 10 16.712 1.834 0.657 0.861 1.000 0.778 CB 1.347 9 residues pruned to eliminate duplicates Z: 20 24.693 2.090 1.136 0.541 0.842 0.579 CB 1.448 20 residues pruned to eliminate duplicates Z: 52 42.116 2.141 1.019 0.495 0.941 0.647 CB 1.456 52 residues pruned to eliminate duplicates Z: 8 11.308 1.844 0.957 0.536 0.857 0.429 CB 1.334 8 residues pruned to eliminate duplicates Z: 9 15.185 1.934 0.784 0.886 0.875 0.625 CB 1.282 9 residues pruned to eliminate duplicates Z: 61 44.521 2.196 1.008 0.520 0.867 0.667 CB 1.474 61 residues pruned to eliminate duplicates Z: 39 31.187 2.048 0.927 0.503 0.921 0.684 CB 1.388 39 residues pruned to eliminate duplicates Z: 10 15.809 1.689 0.656 0.902 1.000 0.889 CB 1.344 10 residues pruned to eliminate duplicates Z: 11 13.943 1.724 0.540 0.830 1.000 0.800 CB 1.248 11 residues pruned to eliminate duplicates Z: 51 34.103 2.043 0.828 0.521 0.900 0.580 CB 1.405 51 residues pruned to eliminate duplicates Z: 10 17.978 1.821 0.807 0.895 1.000 0.889 CB 1.306 10 residues pruned to eliminate duplicates Z: 30 31.609 2.116 1.009 0.567 0.931 0.690 CB 1.389 40 residues pruned to eliminate duplicates Z: 17 13.471 2.068 0.518 0.457 0.750 0.500 CB 1.495 17 residues pruned to eliminate duplicates Z: 26 25.769 2.128 0.853 0.487 0.880 0.560 CB 1.504 26 residues pruned to eliminate duplicates Z: 12 17.750 1.955 0.738 0.628 1.000 0.636 CB 1.397 Z: 8 7.511 1.788 0.706 0.696 0.857 0.571 CB 0.908 Z: 6 23.674 2.415 1.412 0.734 0.800 0.800 CB 1.841 6 residues pruned to eliminate duplicates Z: 17 19.177 2.122 1.156 0.362 0.875 0.562 CB 1.389 17 residues pruned to eliminate duplicates Z: 9 12.968 1.884 1.328 0.802 0.750 0.500 CA 1.071 Z: 42 33.013 2.101 0.934 0.537 0.927 0.707 CB 1.320 42 residues pruned to eliminate duplicates Z: 29 32.678 2.120 1.048 0.524 0.893 0.679 CB 1.555 21 residues pruned to eliminate duplicates Z: 19 27.205 2.148 0.841 0.606 0.944 0.667 CA 1.553 19 residues pruned to eliminate duplicates Z: 7 14.988 2.080 0.427 0.881 1.000 0.833 CA 1.492 7 residues pruned to eliminate duplicates Z: 16 8.214 1.724 0.395 0.459 0.867 0.533 CB 1.061 16 residues pruned to eliminate duplicates Z: 6 2.735 1.323 0.452 0.376 0.800 0.600 C 0.909 Z: 36 27.831 2.047 0.881 0.528 0.886 0.629 CB 1.342 36 residues pruned to eliminate duplicates Z: 51 44.069 2.185 1.039 0.557 0.900 0.680 CB 1.471 51 residues pruned to eliminate duplicates Z: 38 36.314 2.212 0.906 0.511 0.919 0.649 CB 1.524 38 residues pruned to eliminate duplicates Z: 7 5.489 1.813 1.253 0.584 0.667 0.667 CB 0.759 Z: 14 18.802 2.187 1.183 0.354 0.846 0.538 CB 1.511 14 residues pruned to eliminate duplicates Z: 11 10.005 1.734 0.632 0.743 0.900 0.500 CB 1.000 11 residues pruned to eliminate duplicates Z: 46 41.089 2.160 0.996 0.510 0.911 0.733 CB 1.544 46 residues pruned to eliminate duplicates Z: 12 12.519 1.486 0.638 0.845 1.000 0.727 CA 1.153 Z: 10 20.568 1.871 0.950 0.881 1.000 0.667 CA 1.361 10 residues pruned to eliminate duplicates Z: 80 50.937 2.174 0.883 0.518 0.911 0.506 CB 1.510 109 residues pruned to eliminate duplicates Z: 12 20.131 2.139 0.897 0.388 1.000 0.636 CA 1.684 12 residues pruned to eliminate duplicates Z: 12 16.416 1.930 0.793 0.591 0.909 0.818 CB 1.443 Z: 6 12.321 1.886 1.173 0.737 1.000 0.600 CB 1.087 Z: 48 44.332 2.005 0.977 0.656 0.979 0.787 CB 1.442 48 residues pruned to eliminate duplicates Z: 6 3.070 1.585 0.181 0.453 0.800 0.600 CA 0.962 Z: 17 19.151 1.805 0.745 0.649 0.875 0.875 CB 1.512 12 residues pruned to eliminate duplicates Z: 21 24.646 2.150 1.012 0.452 0.900 0.650 CB 1.488 21 residues pruned to eliminate duplicates Z: 32 35.282 2.122 1.028 0.558 0.935 0.613 CB 1.487 32 residues pruned to eliminate duplicates Z: 9 21.013 1.920 1.093 0.867 1.000 0.750 CA 1.353 Z: 9 4.686 1.659 0.867 0.236 0.625 0.375 CB 1.163 9 residues pruned to eliminate duplicates Z: 24 23.235 2.115 0.981 0.465 0.826 0.565 CB 1.450 24 residues pruned to eliminate duplicates Z: 44 38.228 2.197 1.008 0.463 0.884 0.674 CB 1.553 44 residues pruned to eliminate duplicates 10 1.899 1.187 0.076 0.353 0.667 0.444 CB 0.872 ? Z: 71 49.936 2.154 1.041 0.505 0.886 0.614 CB 1.525 80 residues pruned to eliminate duplicates Z: 6 7.403 1.696 0.377 0.641 1.000 0.800 N 1.243 Z: 33 29.223 2.103 1.064 0.535 0.844 0.594 CB 1.363 33 residues pruned to eliminate duplicates Z: 17 10.554 1.897 0.706 0.352 0.875 0.438 CB 1.094 12 residues pruned to eliminate duplicates Z: 19 23.501 2.226 1.085 0.485 0.944 0.778 CB 1.283 12 residues pruned to eliminate duplicates Z: 9 11.415 1.887 0.536 0.709 0.875 0.750 CB 1.316 9 residues pruned to eliminate duplicates Z: 52 45.950 2.161 1.121 0.525 0.922 0.588 CB 1.487 52 residues pruned to eliminate duplicates Z: 11 14.724 1.744 0.875 0.865 0.900 0.600 CA 1.159 11 residues pruned to eliminate duplicates Z: 6 7.186 1.733 0.398 0.736 1.000 0.800 CB 1.074 6 residues pruned to eliminate duplicates Z: 42 34.718 2.200 1.104 0.473 0.854 0.610 CB 1.411 71 residues pruned to eliminate duplicates Z: 6 3.398 1.377 -0.010 0.575 1.000 0.800 CB 1.038 Z: 10 17.195 1.843 1.164 0.807 0.889 0.333 CB 1.237 Z: 17 23.207 1.835 1.000 0.688 1.000 0.875 CB 1.330 17 residues pruned to eliminate duplicates Z: 10 4.335 1.722 0.394 0.332 0.556 0.444 CB 1.302 10 residues pruned to eliminate duplicates Z: 10 18.326 1.703 0.908 0.894 1.000 0.889 CA 1.349 Z: 12 17.898 1.886 1.087 0.603 1.000 0.455 CB 1.243 12 residues pruned to eliminate duplicates Z: 10 16.498 1.812 0.833 0.907 0.889 0.667 CB 1.324 10 residues pruned to eliminate duplicates Z: 84 53.536 2.137 1.000 0.506 0.928 0.639 CB 1.474 84 residues pruned to eliminate duplicates Z: 9 13.813 1.760 0.429 0.881 1.000 0.750 CA 1.406 9 residues pruned to eliminate duplicates Z: 19 27.391 2.245 1.090 0.459 0.889 0.611 CB 1.614 19 residues pruned to eliminate duplicates Z: 55 48.861 2.170 1.110 0.555 0.926 0.722 CB 1.486 55 residues pruned to eliminate duplicates Z: 14 25.966 2.063 1.168 0.619 0.923 0.692 CA 1.559 14 residues pruned to eliminate duplicates Z: 54 41.460 2.106 0.897 0.504 0.943 0.547 CB 1.505 54 residues pruned to eliminate duplicates Z: 6 7.572 1.804 0.807 0.672 0.800 0.800 N 1.108 7 residues pruned to eliminate duplicates Z: 30 26.659 2.007 0.993 0.555 0.931 0.517 CB 1.260 10 residues pruned to eliminate duplicates Z: 25 28.844 2.203 0.952 0.476 0.917 0.583 CB 1.530 25 residues pruned to eliminate duplicates Z: 33 28.983 2.112 0.881 0.526 0.938 0.594 CB 1.341 63 residues pruned to eliminate duplicates Z: 6 4.774 1.640 0.767 0.457 0.800 0.800 CA 0.962 Z: 37 34.903 2.143 0.983 0.466 0.944 0.556 CB 1.500 37 residues pruned to eliminate duplicates Z: 10 13.616 1.654 0.651 0.900 1.000 1.000 CA 1.186 Z: 37 30.017 2.062 0.860 0.530 0.917 0.556 CB 1.381 47 residues pruned to eliminate duplicates Z: 20 17.716 1.906 0.762 0.434 0.895 0.368 CB 1.449 20 residues pruned to eliminate duplicates Z: 30 27.397 1.966 0.931 0.547 0.931 0.586 CB 1.375 Z: 36 22.066 1.848 0.736 0.505 0.943 0.600 CB 1.228 36 residues pruned to eliminate duplicates Z: 11 15.058 1.761 0.564 0.875 1.000 0.800 CA 1.258 11 residues pruned to eliminate duplicates Z: 45 39.245 2.054 1.084 0.543 0.932 0.591 CB 1.423 45 residues pruned to eliminate duplicates Z: 57 38.937 2.077 1.017 0.479 0.911 0.536 CB 1.392 57 residues pruned to eliminate duplicates Z: 8 3.383 1.443 0.583 0.340 0.714 0.571 CA 0.933 Z: 7 3.082 1.539 0.159 0.301 0.667 0.333 N 1.321 Z: 10 18.409 1.976 1.223 0.674 0.778 0.778 CA 1.531 10 residues pruned to eliminate duplicates Z: 7 3.535 1.428 0.546 0.250 1.000 0.333 O 0.872 Z: 26 12.201 1.916 0.552 0.333 0.800 0.360 CB 1.232 56 residues pruned to eliminate duplicates Z: 25 32.229 2.110 1.057 0.601 0.958 0.833 CB 1.437 25 residues pruned to eliminate duplicates Z: 32 26.481 2.141 0.999 0.425 0.839 0.516 CB 1.432 32 residues pruned to eliminate duplicates Z: 11 19.050 2.109 0.957 0.536 0.900 0.700 CB 1.566 11 residues pruned to eliminate duplicates Z: 13 4.134 1.532 0.373 0.361 0.833 0.667 CB 0.790 Z: 6 6.652 1.640 0.678 0.683 0.800 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 13 6.423 1.739 0.294 0.370 0.750 0.417 CB 1.263 Z: 44 38.373 2.140 0.954 0.507 0.907 0.651 CB 1.532 56 residues pruned to eliminate duplicates Z: 11 13.623 1.731 0.799 0.873 1.000 0.500 CB 1.008 11 residues pruned to eliminate duplicates 136 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 112 D: 9 CC for partial structure against native data = 37.58 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.294, Contrast = 0.421, Connect. = 0.687 for dens.mod. cycle 1 = 0.294, Contrast = 0.492, Connect. = 0.724 for dens.mod. cycle 2 = 0.293, Contrast = 0.578, Connect. = 0.759 for dens.mod. cycle 3 = 0.292, Contrast = 0.589, Connect. = 0.764 for dens.mod. cycle 4 = 0.291, Contrast = 0.599, Connect. = 0.767 for dens.mod. cycle 5 = 0.290, Contrast = 0.604, Connect. = 0.770 for dens.mod. cycle 6 = 0.290, Contrast = 0.609, Connect. = 0.771 for dens.mod. cycle 7 = 0.290, Contrast = 0.610, Connect. = 0.773 for dens.mod. cycle 8 = 0.290, Contrast = 0.613, Connect. = 0.774 for dens.mod. cycle 9 = 0.290, Contrast = 0.613, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1131 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 250 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 80 46.628 2.199 0.777 0.465 0.911 0.595 CB 1.526 B: 58 43.061 2.252 0.924 0.494 0.877 0.614 CB 1.510 58 residues pruned to eliminate duplicates C: 79 56.463 2.249 0.854 0.532 0.923 0.679 CB 1.610 80 residues pruned to eliminate duplicates D: 26 29.152 2.245 0.815 0.463 0.960 0.560 CB 1.548 E: 23 27.189 2.197 0.846 0.377 0.955 0.455 CB 1.707 22 residues pruned to eliminate duplicates F: 63 49.223 2.191 1.016 0.490 0.887 0.548 CB 1.611 63 residues pruned to eliminate duplicates G: 51 43.357 2.252 0.993 0.536 0.900 0.580 CB 1.465 22 residues pruned to eliminate duplicates H: 27 28.771 2.091 0.837 0.466 0.923 0.577 CB 1.647 27 residues pruned to eliminate duplicates I: 46 39.196 2.177 0.903 0.517 0.911 0.600 CB 1.522 46 residues pruned to eliminate duplicates J: 26 32.427 2.316 1.041 0.513 0.840 0.640 CB 1.612 26 residues pruned to eliminate duplicates K: 15 16.315 1.981 1.255 0.427 0.857 0.571 CB 1.229 13 residues pruned to eliminate duplicates L: 27 21.664 2.038 0.979 0.529 0.808 0.654 CB 1.267 27 residues pruned to eliminate duplicates M: 9 15.925 2.024 0.437 0.866 1.000 0.750 CA 1.417 9 residues pruned to eliminate duplicates N: 9 16.791 2.071 0.456 0.879 1.000 0.875 CA 1.428 9 residues pruned to eliminate duplicates O: 43 38.648 2.147 0.867 0.528 0.929 0.690 CA 1.559 43 residues pruned to eliminate duplicates P: 54 50.277 2.264 0.970 0.552 0.925 0.623 CB 1.593 54 residues pruned to eliminate duplicates Q: 84 52.851 2.167 0.976 0.538 0.916 0.663 CB 1.425 58 residues pruned to eliminate duplicates R: 28 28.888 2.227 0.908 0.438 0.889 0.593 CB 1.568 28 residues pruned to eliminate duplicates S: 54 46.622 2.294 0.983 0.427 0.887 0.509 CB 1.712 54 residues pruned to eliminate duplicates T: 41 32.814 2.207 1.049 0.458 0.800 0.625 CB 1.497 41 residues pruned to eliminate duplicates U: 22 25.325 2.190 0.732 0.436 0.952 0.571 CB 1.635 22 residues pruned to eliminate duplicates V: 55 39.869 2.217 0.959 0.408 0.889 0.574 CB 1.548 55 residues pruned to eliminate duplicates W: 18 18.105 1.944 0.826 0.588 0.882 0.588 CB 1.288 18 residues pruned to eliminate duplicates X: 85 55.855 2.167 0.980 0.541 0.929 0.643 CB 1.469 84 residues pruned to eliminate duplicates Y: 12 18.986 2.150 1.121 0.490 0.818 0.727 CB 1.551 12 residues pruned to eliminate duplicates Z: 45 24.858 2.124 0.769 0.330 0.795 0.477 CB 1.511 45 residues pruned to eliminate duplicates Z: 42 24.186 2.053 0.865 0.443 0.878 0.463 CB 1.191 42 residues pruned to eliminate duplicates Z: 53 49.941 2.246 1.031 0.561 0.923 0.673 CB 1.550 53 residues pruned to eliminate duplicates Z: 57 39.085 2.105 0.986 0.496 0.929 0.554 CB 1.351 57 residues pruned to eliminate duplicates Z: 11 16.527 1.987 0.814 0.811 0.900 0.600 CA 1.229 11 residues pruned to eliminate duplicates Z: 27 24.875 2.174 0.795 0.453 0.846 0.577 CA 1.550 27 residues pruned to eliminate duplicates Z: 11 17.509 1.907 0.729 0.869 0.900 0.700 CA 1.363 11 residues pruned to eliminate duplicates Z: 47 41.044 2.153 0.892 0.548 0.957 0.674 CB 1.482 46 residues pruned to eliminate duplicates Z: 44 42.984 2.301 1.126 0.475 0.837 0.628 CB 1.641 44 residues pruned to eliminate duplicates Z: 57 52.700 2.291 1.096 0.540 0.893 0.607 CB 1.580 57 residues pruned to eliminate duplicates Z: 22 21.802 2.144 0.819 0.438 0.857 0.619 CB 1.517 22 residues pruned to eliminate duplicates Z: 69 39.108 2.195 0.775 0.432 0.824 0.574 CB 1.586 69 residues pruned to eliminate duplicates Z: 23 23.809 2.229 0.830 0.439 0.909 0.545 CB 1.458 23 residues pruned to eliminate duplicates Z: 15 14.052 1.969 0.994 0.423 0.714 0.571 CB 1.451 15 residues pruned to eliminate duplicates Z: 57 49.159 2.248 1.008 0.531 0.929 0.679 CB 1.520 57 residues pruned to eliminate duplicates Z: 82 54.092 2.199 0.969 0.544 0.914 0.691 CB 1.456 82 residues pruned to eliminate duplicates Z: 26 25.796 2.239 0.769 0.436 0.840 0.600 CB 1.657 26 residues pruned to eliminate duplicates Z: 7 27.021 2.216 1.297 0.891 1.000 1.000 CB 1.558 7 residues pruned to eliminate duplicates Z: 25 22.148 2.152 0.984 0.432 0.792 0.583 CB 1.436 25 residues pruned to eliminate duplicates Z: 50 37.852 2.120 0.917 0.520 0.878 0.694 CB 1.487 50 residues pruned to eliminate duplicates Z: 58 42.457 2.207 0.803 0.501 0.895 0.632 CA 1.578 58 residues pruned to eliminate duplicates Z: 55 47.252 2.264 0.908 0.557 0.889 0.704 CB 1.585 55 residues pruned to eliminate duplicates Z: 17 20.635 1.967 0.880 0.662 0.938 0.750 CB 1.281 17 residues pruned to eliminate duplicates Z: 11 9.129 1.907 0.355 0.744 0.800 0.500 CB 1.123 11 residues pruned to eliminate duplicates Z: 8 19.514 2.112 0.843 0.810 1.000 0.714 CB 1.446 8 residues pruned to eliminate duplicates Z: 9 15.208 2.187 0.516 0.848 1.000 0.750 CA 1.204 9 residues pruned to eliminate duplicates Z: 57 49.670 2.216 0.954 0.523 0.946 0.661 CB 1.583 57 residues pruned to eliminate duplicates Z: 110 62.134 2.236 0.963 0.472 0.890 0.633 CB 1.567 162 residues pruned to eliminate duplicates Z: 37 23.192 1.938 0.682 0.488 0.889 0.611 CB 1.351 Z: 10 20.109 1.953 0.792 0.882 1.000 0.778 CA 1.385 10 residues pruned to eliminate duplicates Z: 56 49.290 2.270 1.052 0.514 0.909 0.582 CB 1.548 56 residues pruned to eliminate duplicates Z: 58 45.484 2.207 0.801 0.513 0.930 0.579 CA 1.609 58 residues pruned to eliminate duplicates Z: 58 48.527 2.248 0.994 0.528 0.877 0.649 CB 1.590 58 residues pruned to eliminate duplicates Z: 22 25.796 2.129 0.825 0.500 0.905 0.667 CB 1.601 22 residues pruned to eliminate duplicates Z: 44 32.165 2.268 0.753 0.429 0.860 0.558 CB 1.543 44 residues pruned to eliminate duplicates Z: 10 18.284 1.939 0.660 0.912 1.000 0.889 CA 1.341 10 residues pruned to eliminate duplicates Z: 9 12.072 2.198 0.268 0.852 0.875 0.875 CA 1.295 9 residues pruned to eliminate duplicates Z: 23 21.421 1.912 0.775 0.587 0.909 0.545 CB 1.362 23 residues pruned to eliminate duplicates Z: 48 38.269 2.159 1.006 0.484 0.872 0.638 CB 1.501 48 residues pruned to eliminate duplicates Z: 11 8.219 1.802 0.490 0.849 0.700 0.400 CA 1.025 Z: 55 38.088 2.142 0.822 0.479 0.907 0.685 CB 1.494 55 residues pruned to eliminate duplicates Z: 81 56.825 2.207 0.963 0.548 0.950 0.650 CB 1.473 118 residues pruned to eliminate duplicates Z: 56 47.853 2.228 1.017 0.528 0.909 0.600 CB 1.537 56 residues pruned to eliminate duplicates Z: 24 24.312 2.100 0.845 0.455 0.913 0.652 CB 1.501 24 residues pruned to eliminate duplicates Z: 9 21.733 2.181 1.046 0.603 1.000 0.875 CA 1.561 9 residues pruned to eliminate duplicates Z: 10 14.584 1.911 0.385 0.876 1.000 1.000 CA 1.335 10 residues pruned to eliminate duplicates Z: 22 30.911 2.178 0.986 0.481 0.952 0.571 CB 1.670 22 residues pruned to eliminate duplicates Z: 38 38.320 2.255 0.768 0.546 0.919 0.649 CB 1.645 38 residues pruned to eliminate duplicates Z: 26 26.042 2.112 0.918 0.460 0.840 0.600 CB 1.594 26 residues pruned to eliminate duplicates Z: 94 44.787 2.156 0.839 0.447 0.860 0.559 CB 1.438 105 residues pruned to eliminate duplicates Z: 79 48.695 2.191 0.968 0.481 0.936 0.603 CB 1.393 79 residues pruned to eliminate duplicates Z: 11 18.339 1.871 0.675 0.911 1.000 0.800 CA 1.312 11 residues pruned to eliminate duplicates Z: 31 25.327 2.149 0.883 0.464 0.833 0.467 CB 1.423 31 residues pruned to eliminate duplicates Z: 46 42.986 2.191 0.967 0.554 0.911 0.667 CB 1.549 46 residues pruned to eliminate duplicates Z: 51 35.703 2.153 0.835 0.498 0.880 0.640 CB 1.455 51 residues pruned to eliminate duplicates Z: 41 33.571 2.171 0.791 0.510 0.875 0.675 CB 1.546 41 residues pruned to eliminate duplicates Z: 22 29.404 2.181 0.994 0.526 0.905 0.714 CB 1.589 22 residues pruned to eliminate duplicates Z: 9 13.498 1.689 0.636 0.895 1.000 0.875 CB 1.238 Z: 55 46.096 2.191 0.981 0.470 0.963 0.574 CB 1.547 55 residues pruned to eliminate duplicates Z: 6 8.294 2.197 0.633 0.411 0.800 0.600 CB 1.418 6 residues pruned to eliminate duplicates Z: 11 13.625 1.744 0.383 0.865 1.000 0.800 CA 1.309 11 residues pruned to eliminate duplicates Z: 11 19.041 1.825 1.019 0.803 0.900 0.500 CB 1.393 Z: 11 12.046 1.836 0.500 0.793 0.900 0.700 CB 1.188 11 residues pruned to eliminate duplicates Z: 53 38.616 2.160 1.005 0.465 0.885 0.635 CB 1.449 53 residues pruned to eliminate duplicates Z: 9 20.252 1.905 0.941 0.906 1.000 1.000 CA 1.377 9 residues pruned to eliminate duplicates Z: 12 17.591 1.911 0.814 0.646 1.000 0.909 CB 1.335 Z: 10 12.564 1.667 0.603 0.894 1.000 0.889 CB 1.124 9 residues pruned to eliminate duplicates Z: 84 48.198 2.110 0.877 0.517 0.904 0.566 CB 1.454 94 residues pruned to eliminate duplicates Z: 26 27.634 2.212 0.930 0.447 0.880 0.640 CB 1.554 26 residues pruned to eliminate duplicates Z: 57 38.186 2.167 0.678 0.521 0.929 0.625 CB 1.481 57 residues pruned to eliminate duplicates Z: 56 52.446 2.291 1.026 0.540 0.945 0.636 CB 1.549 56 residues pruned to eliminate duplicates Z: 52 45.952 2.207 0.999 0.532 0.941 0.647 CB 1.502 52 residues pruned to eliminate duplicates Z: 13 13.317 1.975 0.480 0.504 0.917 0.583 CA 1.429 Z: 55 46.129 2.240 0.920 0.521 0.926 0.667 CB 1.544 55 residues pruned to eliminate duplicates Z: 38 23.065 2.004 0.791 0.480 0.865 0.622 CB 1.246 38 residues pruned to eliminate duplicates Z: 59 43.208 2.087 0.869 0.550 0.914 0.621 CB 1.516 95 residues pruned to eliminate duplicates Z: 10 16.771 1.857 0.906 0.885 0.889 0.667 CB 1.282 10 residues pruned to eliminate duplicates Z: 33 30.459 2.266 0.925 0.477 0.844 0.562 CB 1.498 33 residues pruned to eliminate duplicates Z: 40 33.892 2.165 0.814 0.507 0.897 0.641 CB 1.528 40 residues pruned to eliminate duplicates Z: 31 21.075 1.950 0.858 0.478 0.933 0.600 CB 1.164 Z: 66 45.555 2.203 0.911 0.488 0.938 0.585 CB 1.447 97 residues pruned to eliminate duplicates Z: 10 17.631 1.912 0.807 0.878 0.889 0.667 CB 1.388 10 residues pruned to eliminate duplicates Z: 14 26.693 2.209 0.901 0.596 0.923 0.692 CB 1.743 14 residues pruned to eliminate duplicates Z: 14 17.234 1.810 0.712 0.672 1.000 0.538 CB 1.317 Z: 23 30.703 2.092 0.887 0.605 0.955 0.727 CB 1.572 23 residues pruned to eliminate duplicates Z: 23 22.326 2.064 0.949 0.552 0.909 0.727 CB 1.237 23 residues pruned to eliminate duplicates Z: 48 36.265 2.180 0.872 0.485 0.894 0.596 CB 1.472 48 residues pruned to eliminate duplicates Z: 31 18.271 1.874 0.763 0.497 0.900 0.567 CB 1.125 Z: 39 25.178 2.021 0.825 0.468 0.868 0.632 CB 1.317 70 residues pruned to eliminate duplicates Z: 50 53.942 2.303 1.122 0.559 0.918 0.714 CB 1.622 50 residues pruned to eliminate duplicates Z: 53 44.708 2.221 0.896 0.482 0.942 0.538 CB 1.592 53 residues pruned to eliminate duplicates Z: 7 3.866 1.424 0.808 0.355 0.667 0.667 N 1.075 7 residues pruned to eliminate duplicates Z: 25 12.721 1.931 0.680 0.404 0.792 0.458 CB 1.118 25 residues pruned to eliminate duplicates Z: 59 48.211 2.321 0.943 0.506 0.897 0.638 CB 1.556 59 residues pruned to eliminate duplicates Z: 36 37.016 2.239 1.042 0.533 0.857 0.686 CB 1.546 36 residues pruned to eliminate duplicates Z: 6 2.510 1.516 0.091 0.525 1.000 0.600 CB 0.662 Z: 11 20.597 1.796 0.896 0.914 1.000 0.600 CB 1.352 10 residues pruned to eliminate duplicates Z: 11 18.762 2.096 1.014 0.709 0.800 0.600 CB 1.454 11 residues pruned to eliminate duplicates Z: 57 48.180 2.265 0.920 0.514 0.911 0.625 CB 1.603 57 residues pruned to eliminate duplicates Z: 34 29.589 2.173 0.680 0.476 0.909 0.636 CB 1.590 34 residues pruned to eliminate duplicates Z: 8 3.992 1.487 0.515 0.447 0.857 0.714 N 0.825 Z: 29 25.088 2.076 1.098 0.396 0.857 0.393 CB 1.417 29 residues pruned to eliminate duplicates Z: 11 17.343 1.813 0.882 0.879 0.900 0.800 CA 1.295 11 residues pruned to eliminate duplicates Z: 9 12.500 1.715 0.792 0.887 0.875 0.625 CB 1.185 Z: 50 50.735 2.305 1.008 0.556 0.939 0.714 CB 1.580 50 residues pruned to eliminate duplicates Z: 25 29.844 2.152 0.870 0.486 0.958 0.667 CB 1.603 25 residues pruned to eliminate duplicates Z: 53 42.683 2.150 0.960 0.506 0.942 0.654 CB 1.483 53 residues pruned to eliminate duplicates Z: 10 14.117 1.873 0.570 0.866 0.889 0.556 CB 1.318 10 residues pruned to eliminate duplicates Z: 7 7.813 1.579 0.733 0.725 1.000 0.667 N 0.952 7 residues pruned to eliminate duplicates Z: 16 12.329 1.929 0.592 0.422 0.867 0.533 CB 1.297 16 residues pruned to eliminate duplicates Z: 10 17.370 1.900 0.764 0.910 0.889 0.889 CB 1.379 10 residues pruned to eliminate duplicates Z: 74 44.844 2.174 0.854 0.501 0.877 0.589 CB 1.484 74 residues pruned to eliminate duplicates Z: 15 13.783 1.961 0.580 0.426 0.857 0.500 CB 1.498 15 residues pruned to eliminate duplicates Z: 6 5.800 1.727 0.586 0.390 1.000 0.600 CB 1.063 Z: 8 14.951 1.937 1.097 0.664 0.857 0.714 CA 1.395 8 residues pruned to eliminate duplicates Z: 11 18.821 1.807 0.920 0.914 0.900 0.200 CB 1.348 11 residues pruned to eliminate duplicates Z: 12 8.225 2.093 0.554 0.377 0.727 0.545 CB 1.195 12 residues pruned to eliminate duplicates Z: 26 29.365 2.116 0.858 0.574 0.920 0.760 CB 1.512 26 residues pruned to eliminate duplicates Z: 10 13.425 1.612 0.560 0.904 1.000 0.889 CA 1.268 9 residues pruned to eliminate duplicates Z: 9 15.419 1.701 0.795 0.916 1.000 0.875 CB 1.260 10 residues pruned to eliminate duplicates Z: 26 32.230 2.059 1.107 0.571 0.960 0.640 CB 1.445 14 residues pruned to eliminate duplicates Z: 59 46.084 2.225 0.945 0.504 0.897 0.586 CB 1.554 59 residues pruned to eliminate duplicates Z: 7 4.708 1.455 0.520 0.320 1.000 0.667 CB 1.060 Z: 17 19.646 1.831 0.836 0.732 0.938 0.750 CA 1.265 17 residues pruned to eliminate duplicates Z: 8 3.085 1.618 0.216 0.180 0.714 0.571 N 1.220 Z: 10 19.126 1.948 0.851 0.893 0.889 0.778 CA 1.427 10 residues pruned to eliminate duplicates Z: 35 39.867 2.195 0.857 0.598 0.941 0.647 CB 1.624 44 residues pruned to eliminate duplicates Z: 46 36.414 2.178 0.929 0.506 0.822 0.644 CB 1.562 72 residues pruned to eliminate duplicates Z: 18 24.029 1.941 0.797 0.694 1.000 0.765 CB 1.400 18 residues pruned to eliminate duplicates Z: 7 6.505 1.828 0.313 0.538 0.833 0.667 CB 1.280 Z: 14 11.683 1.922 0.918 0.348 0.846 0.692 CB 1.225 14 residues pruned to eliminate duplicates Z: 8 7.923 1.289 0.891 0.804 0.857 0.286 CA 1.099 8 residues pruned to eliminate duplicates Z: 9 9.855 1.607 0.422 0.885 1.000 0.750 CB 1.100 9 residues pruned to eliminate duplicates Z: 6 2.127 1.626 0.460 0.467 0.600 0.600 CB 0.691 6 residues pruned to eliminate duplicates Z: 26 29.328 2.207 1.145 0.430 0.880 0.560 CB 1.514 26 residues pruned to eliminate duplicates Z: 41 19.353 1.969 0.707 0.321 0.800 0.450 CB 1.386 41 residues pruned to eliminate duplicates Z: 36 35.832 2.167 0.791 0.556 0.943 0.629 CA 1.567 36 residues pruned to eliminate duplicates Z: 9 12.548 1.954 0.927 0.461 0.875 0.625 CB 1.401 9 residues pruned to eliminate duplicates Z: 10 15.924 1.585 0.973 0.883 1.000 0.778 CB 1.227 9 residues pruned to eliminate duplicates Z: 43 36.160 2.119 0.927 0.566 0.905 0.690 CB 1.417 43 residues pruned to eliminate duplicates Z: 10 4.637 1.675 0.362 0.328 0.667 0.333 CB 1.227 Z: 40 42.543 2.277 1.015 0.493 0.897 0.564 CB 1.667 40 residues pruned to eliminate duplicates Z: 7 2.129 1.472 0.378 0.304 0.833 0.500 CB 0.639 Z: 10 9.385 1.868 0.565 0.472 0.889 0.444 CA 1.239 10 residues pruned to eliminate duplicates 7 1.975 1.503 -0.202 0.542 0.833 0.667 CB 0.774 ? Z: 10 18.019 1.889 0.930 0.906 0.889 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 28 24.141 2.159 0.669 0.415 0.889 0.593 CB 1.585 28 residues pruned to eliminate duplicates Z: 7 4.680 1.690 0.616 0.272 1.000 0.167 CB 0.906 7 residues pruned to eliminate duplicates Z: 63 44.554 2.237 0.909 0.502 0.887 0.629 CB 1.490 63 residues pruned to eliminate duplicates Z: 10 4.885 1.705 -0.010 0.513 1.000 0.667 CB 0.952 Using tripeptides from previous cycle as seeds Z: 11 14.287 1.932 0.612 0.771 0.900 0.300 CB 1.268 Z: 10 16.592 1.952 1.003 0.857 0.889 0.333 CA 1.173 11 residues pruned to eliminate duplicates Z: 10 13.500 1.894 0.952 0.746 0.778 0.333 CB 1.256 10 residues pruned to eliminate duplicates Z: 47 41.909 2.199 1.023 0.529 0.870 0.630 CB 1.553 57 residues pruned to eliminate duplicates Z: 48 38.673 2.166 0.919 0.485 0.915 0.617 CB 1.505 48 residues pruned to eliminate duplicates Z: 46 41.073 2.167 1.127 0.531 0.867 0.778 CB 1.487 46 residues pruned to eliminate duplicates Z: 25 33.185 2.067 1.163 0.637 0.917 0.625 CB 1.454 Z: 8 4.273 1.687 0.123 0.629 0.857 0.571 CB 0.880 8 residues pruned to eliminate duplicates Z: 50 53.961 2.300 1.080 0.571 0.939 0.735 CB 1.602 50 residues pruned to eliminate duplicates Z: 52 44.702 2.244 0.886 0.510 0.922 0.608 CB 1.590 52 residues pruned to eliminate duplicates Z: 18 27.486 1.980 0.910 0.674 1.000 0.882 CB 1.501 18 residues pruned to eliminate duplicates Z: 50 48.012 2.301 0.944 0.549 0.918 0.673 CB 1.592 50 residues pruned to eliminate duplicates Z: 50 49.123 2.273 0.990 0.530 0.939 0.633 CB 1.605 50 residues pruned to eliminate duplicates Z: 17 21.888 1.971 0.828 0.669 0.938 0.812 CB 1.386 17 residues pruned to eliminate duplicates Z: 63 44.988 2.249 0.968 0.455 0.919 0.629 CB 1.471 63 residues pruned to eliminate duplicates Z: 50 48.250 2.291 0.988 0.541 0.918 0.673 CB 1.583 50 residues pruned to eliminate duplicates Z: 41 45.807 2.391 1.026 0.497 0.875 0.625 CB 1.714 41 residues pruned to eliminate duplicates Z: 42 44.779 2.232 0.960 0.555 0.951 0.707 CB 1.593 42 residues pruned to eliminate duplicates Z: 56 46.597 2.289 1.067 0.494 0.891 0.600 CB 1.500 56 residues pruned to eliminate duplicates Z: 44 45.437 2.303 1.197 0.465 0.930 0.581 CB 1.526 44 residues pruned to eliminate duplicates Z: 42 47.316 2.353 0.980 0.472 0.976 0.561 CB 1.673 42 residues pruned to eliminate duplicates Z: 55 48.902 2.289 1.018 0.511 0.907 0.630 CB 1.570 55 residues pruned to eliminate duplicates Z: 59 49.137 2.193 1.045 0.491 0.931 0.621 CB 1.559 59 residues pruned to eliminate duplicates Z: 113 64.475 2.252 0.964 0.494 0.893 0.634 CB 1.552 113 residues pruned to eliminate duplicates Z: 83 56.604 2.197 0.997 0.548 0.915 0.622 CB 1.486 93 residues pruned to eliminate duplicates Z: 51 50.885 2.275 1.004 0.538 0.960 0.620 CB 1.585 51 residues pruned to eliminate duplicates Z: 83 51.350 2.202 0.913 0.527 0.902 0.622 CB 1.452 83 residues pruned to eliminate duplicates Z: 56 53.261 2.302 1.049 0.535 0.945 0.655 CB 1.557 56 residues pruned to eliminate duplicates Z: 42 44.999 2.331 1.037 0.485 0.927 0.561 CB 1.622 42 residues pruned to eliminate duplicates Z: 45 43.125 2.269 1.129 0.484 0.886 0.614 CB 1.543 45 residues pruned to eliminate duplicates Z: 44 42.784 2.267 1.027 0.468 0.907 0.512 CB 1.617 44 residues pruned to eliminate duplicates Z: 57 47.442 2.280 1.041 0.521 0.857 0.536 CB 1.557 57 residues pruned to eliminate duplicates Z: 50 50.156 2.288 1.110 0.546 0.939 0.673 CB 1.512 50 residues pruned to eliminate duplicates Z: 43 42.902 2.192 1.074 0.535 0.952 0.714 CB 1.478 43 residues pruned to eliminate duplicates Z: 51 43.466 2.232 0.959 0.533 0.880 0.640 CB 1.547 51 residues pruned to eliminate duplicates Z: 53 43.357 2.218 0.896 0.532 0.923 0.692 CB 1.500 53 residues pruned to eliminate duplicates Z: 70 49.275 2.162 0.927 0.534 0.928 0.652 CB 1.485 70 residues pruned to eliminate duplicates Z: 56 46.987 2.255 0.854 0.538 0.945 0.600 CB 1.544 56 residues pruned to eliminate duplicates Z: 41 41.379 2.244 0.973 0.525 0.925 0.650 CB 1.559 41 residues pruned to eliminate duplicates Z: 57 44.668 2.254 0.895 0.521 0.875 0.679 CB 1.564 57 residues pruned to eliminate duplicates Z: 56 38.192 2.175 0.989 0.428 0.855 0.582 CB 1.502 81 residues pruned to eliminate duplicates Z: 107 57.753 2.173 0.896 0.506 0.906 0.613 CB 1.494 80 residues pruned to eliminate duplicates Z: 6 3.255 1.717 0.877 0.395 0.800 0.800 CB 0.631 6 residues pruned to eliminate duplicates Z: 49 49.767 2.327 1.015 0.532 0.917 0.604 CB 1.620 49 residues pruned to eliminate duplicates Z: 31 27.343 2.174 0.879 0.377 0.867 0.367 CB 1.608 31 residues pruned to eliminate duplicates Z: 30 27.085 2.161 0.964 0.410 0.897 0.483 CB 1.453 30 residues pruned to eliminate duplicates Z: 21 29.153 2.269 0.973 0.494 0.900 0.650 CB 1.627 21 residues pruned to eliminate duplicates Z: 28 24.925 2.161 1.003 0.400 0.852 0.519 CB 1.446 28 residues pruned to eliminate duplicates Z: 24 24.609 2.146 0.817 0.396 0.957 0.478 CB 1.534 24 residues pruned to eliminate duplicates Z: 20 28.677 2.274 0.988 0.526 0.895 0.526 CB 1.586 20 residues pruned to eliminate duplicates Z: 25 26.735 2.237 1.209 0.446 0.833 0.542 CB 1.401 25 residues pruned to eliminate duplicates Z: 10 9.506 1.973 0.739 0.274 0.778 0.556 CB 1.535 10 residues pruned to eliminate duplicates Z: 23 29.113 2.290 0.957 0.518 0.864 0.500 CB 1.576 23 residues pruned to eliminate duplicates Z: 33 22.575 2.066 1.015 0.415 0.875 0.531 CB 1.198 33 residues pruned to eliminate duplicates Z: 62 50.445 2.245 0.981 0.517 0.918 0.705 CB 1.556 62 residues pruned to eliminate duplicates Z: 13 12.762 2.018 0.915 0.377 0.833 0.500 CB 1.305 13 residues pruned to eliminate duplicates Z: 52 36.506 2.094 0.965 0.460 0.922 0.529 CB 1.404 52 residues pruned to eliminate duplicates Z: 35 27.076 2.231 0.868 0.396 0.824 0.412 CB 1.510 35 residues pruned to eliminate duplicates Z: 28 36.794 2.363 1.089 0.470 0.889 0.481 CB 1.663 28 residues pruned to eliminate duplicates Z: 82 52.091 2.169 0.905 0.519 0.951 0.654 CB 1.445 82 residues pruned to eliminate duplicates Z: 79 59.881 2.271 0.987 0.477 0.923 0.628 CB 1.666 79 residues pruned to eliminate duplicates Z: 54 36.120 2.197 0.897 0.371 0.868 0.509 CB 1.574 54 residues pruned to eliminate duplicates Z: 112 64.590 2.256 0.857 0.491 0.928 0.568 CB 1.591 112 residues pruned to eliminate duplicates Z: 21 35.950 2.264 1.153 0.513 0.950 0.700 CA 1.713 21 residues pruned to eliminate duplicates Z: 22 30.538 2.218 0.891 0.486 0.952 0.619 CB 1.691 22 residues pruned to eliminate duplicates Z: 29 30.695 2.251 0.897 0.423 0.893 0.500 CB 1.648 29 residues pruned to eliminate duplicates Z: 47 39.983 2.153 0.933 0.536 0.913 0.652 CB 1.498 47 residues pruned to eliminate duplicates Z: 51 37.110 2.153 0.889 0.482 0.900 0.580 CB 1.459 51 residues pruned to eliminate duplicates Z: 25 28.961 2.186 0.845 0.470 0.958 0.625 CA 1.577 25 residues pruned to eliminate duplicates Z: 79 54.446 2.220 0.832 0.549 0.936 0.654 CB 1.545 79 residues pruned to eliminate duplicates Z: 29 28.693 2.194 0.974 0.445 0.893 0.536 CB 1.483 29 residues pruned to eliminate duplicates Z: 30 23.849 2.061 0.929 0.455 0.828 0.552 CB 1.410 30 residues pruned to eliminate duplicates Z: 32 29.709 2.172 0.844 0.452 0.839 0.484 CA 1.668 32 residues pruned to eliminate duplicates Z: 54 38.536 2.167 0.854 0.474 0.925 0.585 CB 1.464 54 residues pruned to eliminate duplicates Z: 46 39.386 2.191 1.020 0.535 0.822 0.689 CB 1.558 46 residues pruned to eliminate duplicates Z: 83 56.655 2.247 0.952 0.498 0.927 0.634 CB 1.542 83 residues pruned to eliminate duplicates Z: 20 29.394 2.265 1.058 0.561 0.842 0.684 CB 1.619 20 residues pruned to eliminate duplicates Z: 21 26.700 2.204 0.968 0.507 0.900 0.550 CB 1.518 21 residues pruned to eliminate duplicates Z: 12 17.940 2.073 1.151 0.393 0.909 0.727 CB 1.495 12 residues pruned to eliminate duplicates Z: 8 9.473 2.143 0.664 0.437 0.714 0.571 CB 1.500 8 residues pruned to eliminate duplicates Z: 80 52.599 2.174 0.855 0.511 0.924 0.671 CB 1.570 80 residues pruned to eliminate duplicates Z: 27 33.696 2.314 0.896 0.509 0.923 0.538 CB 1.618 27 residues pruned to eliminate duplicates Z: 81 52.159 2.200 0.835 0.547 0.913 0.600 CB 1.512 81 residues pruned to eliminate duplicates Z: 63 47.171 2.237 0.906 0.511 0.935 0.677 CB 1.485 63 residues pruned to eliminate duplicates Z: 42 31.268 2.069 0.706 0.510 0.927 0.585 CB 1.478 42 residues pruned to eliminate duplicates Z: 37 31.068 2.139 0.922 0.391 0.889 0.444 CB 1.590 37 residues pruned to eliminate duplicates Z: 57 48.444 2.214 0.922 0.518 0.929 0.625 CB 1.610 57 residues pruned to eliminate duplicates Z: 55 43.144 2.250 0.793 0.519 0.889 0.648 CB 1.607 55 residues pruned to eliminate duplicates Z: 36 36.384 2.199 0.891 0.509 0.943 0.600 CB 1.554 36 residues pruned to eliminate duplicates Z: 31 33.087 2.230 0.813 0.548 0.867 0.667 CA 1.646 Z: 6 2.537 1.665 0.654 0.318 0.800 0.600 CA 0.630 6 residues pruned to eliminate duplicates Z: 64 52.116 2.233 0.963 0.473 0.937 0.571 CB 1.644 95 residues pruned to eliminate duplicates Z: 57 42.361 2.171 0.836 0.506 0.911 0.607 CB 1.551 57 residues pruned to eliminate duplicates Z: 57 49.378 2.212 1.001 0.511 0.929 0.625 CB 1.589 57 residues pruned to eliminate duplicates Z: 55 47.764 2.253 0.884 0.521 0.926 0.704 CB 1.620 55 residues pruned to eliminate duplicates Z: 80 59.315 2.249 0.961 0.548 0.924 0.658 CB 1.563 80 residues pruned to eliminate duplicates Z: 79 56.657 2.232 0.933 0.532 0.949 0.667 CB 1.518 79 residues pruned to eliminate duplicates Z: 80 54.469 2.203 0.850 0.544 0.937 0.684 CB 1.538 80 residues pruned to eliminate duplicates Z: 56 44.663 2.244 0.816 0.506 0.891 0.655 CB 1.648 56 residues pruned to eliminate duplicates Z: 63 46.238 2.163 0.941 0.510 0.887 0.629 CB 1.561 63 residues pruned to eliminate duplicates Z: 24 32.186 2.144 0.948 0.571 0.957 0.696 CB 1.569 Z: 12 19.250 2.006 0.469 0.828 1.000 0.909 CB 1.483 12 residues pruned to eliminate duplicates Z: 38 30.728 2.140 0.870 0.492 0.892 0.595 CB 1.426 62 residues pruned to eliminate duplicates Z: 36 37.429 2.236 0.948 0.520 0.914 0.600 CB 1.557 36 residues pruned to eliminate duplicates Z: 56 47.299 2.258 0.906 0.517 0.909 0.618 CB 1.602 56 residues pruned to eliminate duplicates Z: 64 51.136 2.178 0.975 0.501 0.921 0.603 CB 1.625 64 residues pruned to eliminate duplicates Z: 55 46.049 2.258 0.875 0.517 0.907 0.648 CB 1.604 55 residues pruned to eliminate duplicates Z: 82 57.811 2.285 1.014 0.490 0.889 0.630 CB 1.586 82 residues pruned to eliminate duplicates Z: 56 49.498 2.242 0.955 0.522 0.927 0.655 CB 1.607 56 residues pruned to eliminate duplicates Z: 80 57.256 2.217 0.962 0.538 0.924 0.658 CB 1.544 80 residues pruned to eliminate duplicates Z: 9 2.289 1.555 -0.127 0.334 0.750 0.500 CB 0.954 116 residues left after pruning, divided into chains as follows: A: 31 B: 55 C: 11 D: 12 E: 7 CC for partial structure against native data = 32.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.291, Contrast = 0.426, Connect. = 0.678 for dens.mod. cycle 1 = 0.290, Contrast = 0.499, Connect. = 0.712 for dens.mod. cycle 2 = 0.290, Contrast = 0.579, Connect. = 0.749 for dens.mod. cycle 3 = 0.290, Contrast = 0.589, Connect. = 0.755 for dens.mod. cycle 4 = 0.290, Contrast = 0.600, Connect. = 0.762 for dens.mod. cycle 5 = 0.290, Contrast = 0.604, Connect. = 0.766 for dens.mod. cycle 6 = 0.290, Contrast = 0.609, Connect. = 0.769 for dens.mod. cycle 7 = 0.290, Contrast = 0.611, Connect. = 0.771 for dens.mod. cycle 8 = 0.290, Contrast = 0.613, Connect. = 0.774 for dens.mod. cycle 9 = 0.290, Contrast = 0.613, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1155 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 253 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 26.761 2.295 0.713 0.424 0.952 0.571 CB 1.688 B: 42 49.378 2.376 1.162 0.490 0.927 0.707 CB 1.636 22 residues pruned to eliminate duplicates C: 46 40.026 2.282 0.931 0.436 0.889 0.578 CB 1.628 46 residues pruned to eliminate duplicates D: 21 24.841 2.302 1.083 0.467 0.800 0.650 CB 1.498 21 residues pruned to eliminate duplicates E: 29 31.077 2.194 1.003 0.450 0.857 0.464 CB 1.641 23 residues pruned to eliminate duplicates F: 57 43.519 2.248 0.942 0.476 0.893 0.607 CB 1.529 49 residues pruned to eliminate duplicates G: 29 33.752 2.299 0.871 0.420 0.929 0.464 CB 1.736 H: 22 22.206 2.100 0.989 0.409 0.857 0.571 CB 1.489 22 residues pruned to eliminate duplicates I: 8 22.921 2.329 0.511 0.906 1.000 1.000 CA 1.751 8 residues pruned to eliminate duplicates J: 42 42.478 2.313 0.874 0.506 0.927 0.634 CB 1.641 42 residues pruned to eliminate duplicates K: 43 43.319 2.328 0.899 0.461 0.929 0.619 CB 1.695 43 residues pruned to eliminate duplicates L: 46 32.966 2.102 0.821 0.533 0.889 0.556 CB 1.398 19 residues pruned to eliminate duplicates M: 50 44.501 2.293 0.886 0.525 0.939 0.612 CB 1.528 50 residues pruned to eliminate duplicates N: 10 12.953 2.015 0.414 0.815 1.000 0.889 CA 1.152 10 residues pruned to eliminate duplicates O: 54 48.189 2.312 0.968 0.525 0.943 0.679 CB 1.505 54 residues pruned to eliminate duplicates P: 46 34.061 2.101 0.883 0.395 0.889 0.556 CB 1.613 46 residues pruned to eliminate duplicates Q: 40 31.196 2.106 0.737 0.521 0.897 0.590 CB 1.490 14 residues pruned to eliminate duplicates R: 40 29.130 2.086 0.711 0.516 0.923 0.564 CB 1.393 40 residues pruned to eliminate duplicates S: 41 41.859 2.270 1.020 0.519 0.925 0.625 CB 1.532 41 residues pruned to eliminate duplicates T: 40 28.705 2.176 0.861 0.370 0.795 0.513 CB 1.643 67 residues pruned to eliminate duplicates U: 24 31.529 2.164 0.984 0.464 0.957 0.478 CB 1.662 24 residues pruned to eliminate duplicates V: 29 23.908 2.061 0.791 0.395 0.893 0.500 CA 1.532 29 residues pruned to eliminate duplicates W: 39 35.427 2.182 0.827 0.529 0.947 0.632 CB 1.478 39 residues pruned to eliminate duplicates X: 42 49.861 2.402 1.007 0.495 0.927 0.634 CB 1.752 41 residues pruned to eliminate duplicates Y: 56 40.364 2.172 0.801 0.478 0.909 0.564 CB 1.565 56 residues pruned to eliminate duplicates Z: 57 36.531 2.091 0.756 0.462 0.929 0.607 CB 1.488 57 residues pruned to eliminate duplicates Z: 9 18.168 2.170 0.778 0.897 1.000 0.500 CA 1.191 9 residues pruned to eliminate duplicates Z: 21 28.849 2.319 0.857 0.510 0.850 0.700 CA 1.746 21 residues pruned to eliminate duplicates Z: 11 14.160 1.964 0.668 0.769 0.900 0.500 CA 1.197 11 residues pruned to eliminate duplicates Z: 31 14.255 1.954 0.717 0.335 0.767 0.467 CB 1.212 31 residues pruned to eliminate duplicates Z: 10 16.706 2.055 0.879 0.798 0.889 0.667 CA 1.250 10 residues pruned to eliminate duplicates Z: 20 26.223 2.164 1.009 0.554 0.947 0.684 CB 1.386 20 residues pruned to eliminate duplicates Z: 21 24.373 2.215 0.805 0.457 0.900 0.350 CB 1.583 21 residues pruned to eliminate duplicates Z: 10 13.420 2.092 0.458 0.853 0.889 0.667 CA 1.219 10 residues pruned to eliminate duplicates Z: 16 20.913 2.033 0.923 0.630 0.933 0.667 CB 1.309 16 residues pruned to eliminate duplicates Z: 36 29.178 2.179 0.739 0.463 0.886 0.571 CB 1.526 36 residues pruned to eliminate duplicates Z: 54 45.905 2.246 0.923 0.533 0.925 0.642 CB 1.529 54 residues pruned to eliminate duplicates Z: 22 31.746 2.320 0.988 0.460 0.952 0.571 CB 1.643 22 residues pruned to eliminate duplicates Z: 21 10.823 1.953 0.317 0.354 0.900 0.550 CB 1.224 21 residues pruned to eliminate duplicates Z: 6 5.211 1.764 0.437 0.538 0.800 0.800 N 1.108 Z: 22 21.710 2.045 0.805 0.542 0.905 0.571 CB 1.362 Z: 10 11.424 2.118 0.778 0.315 0.778 0.444 CB 1.596 10 residues pruned to eliminate duplicates Z: 66 40.320 2.229 0.846 0.439 0.831 0.585 CB 1.558 66 residues pruned to eliminate duplicates Z: 16 18.793 1.990 0.884 0.621 0.933 0.667 CB 1.237 16 residues pruned to eliminate duplicates Z: 29 25.959 2.041 0.825 0.532 0.893 0.643 CB 1.429 29 residues pruned to eliminate duplicates Z: 21 26.594 2.331 0.914 0.467 0.850 0.500 CB 1.622 21 residues pruned to eliminate duplicates Z: 55 41.318 2.204 0.845 0.488 0.907 0.537 CB 1.542 55 residues pruned to eliminate duplicates Z: 23 31.936 2.262 0.898 0.477 0.955 0.682 CB 1.700 23 residues pruned to eliminate duplicates Z: 17 13.784 1.904 0.663 0.597 0.938 0.812 CB 1.058 Z: 9 15.538 1.819 0.679 0.930 1.000 1.000 CB 1.259 9 residues pruned to eliminate duplicates Z: 14 20.483 2.063 0.693 0.668 1.000 0.846 CB 1.393 14 residues pruned to eliminate duplicates Z: 58 39.307 2.234 0.833 0.412 0.842 0.579 CB 1.655 58 residues pruned to eliminate duplicates Z: 55 48.355 2.193 0.934 0.515 0.944 0.648 CB 1.618 55 residues pruned to eliminate duplicates Z: 9 19.129 2.062 0.831 0.841 1.000 0.875 CA 1.336 9 residues pruned to eliminate duplicates Z: 10 17.272 2.028 0.917 0.774 0.889 0.667 CA 1.308 10 residues pruned to eliminate duplicates Z: 8 4.562 1.626 0.934 0.501 0.857 0.429 CB 0.639 Z: 36 47.951 2.344 1.116 0.587 0.971 0.686 CB 1.548 36 residues pruned to eliminate duplicates Z: 92 51.544 2.211 0.962 0.459 0.857 0.549 CB 1.516 92 residues pruned to eliminate duplicates Z: 10 17.047 1.760 0.921 0.861 1.000 0.889 CB 1.235 10 residues pruned to eliminate duplicates Z: 10 12.063 1.724 0.643 0.853 0.889 0.778 CB 1.180 10 residues pruned to eliminate duplicates Z: 11 10.696 1.736 0.681 0.785 0.900 0.600 CA 1.003 Z: 9 14.134 2.026 0.357 0.831 1.000 0.750 CA 1.366 9 residues pruned to eliminate duplicates Z: 50 50.826 2.334 1.124 0.543 0.898 0.653 CB 1.564 50 residues pruned to eliminate duplicates Z: 53 45.484 2.301 0.915 0.527 0.885 0.692 CB 1.576 53 residues pruned to eliminate duplicates Z: 22 34.397 2.233 1.077 0.645 0.952 0.810 CB 1.485 22 residues pruned to eliminate duplicates Z: 33 22.740 1.931 0.578 0.543 0.906 0.594 CB 1.396 22 residues pruned to eliminate duplicates Z: 66 44.583 2.195 0.816 0.460 0.908 0.600 CB 1.592 66 residues pruned to eliminate duplicates Z: 11 18.734 1.729 0.891 0.892 1.000 0.800 CA 1.301 11 residues pruned to eliminate duplicates Z: 11 10.231 1.687 0.214 0.885 1.000 0.800 CA 1.140 11 residues pruned to eliminate duplicates Z: 55 46.069 2.227 0.961 0.518 0.926 0.593 CB 1.523 55 residues pruned to eliminate duplicates Z: 10 12.461 1.750 0.884 0.809 1.000 0.444 CB 0.962 11 residues pruned to eliminate duplicates Z: 35 33.090 2.175 0.961 0.492 0.941 0.529 CB 1.425 35 residues pruned to eliminate duplicates Z: 83 52.887 2.225 0.958 0.539 0.878 0.646 CB 1.470 116 residues pruned to eliminate duplicates Z: 29 24.557 1.979 0.825 0.514 0.964 0.643 CB 1.314 26 residues pruned to eliminate duplicates Z: 83 54.258 2.199 0.908 0.524 0.902 0.549 CB 1.545 83 residues pruned to eliminate duplicates Z: 8 12.863 1.686 1.065 0.870 0.857 0.286 CA 1.189 8 residues pruned to eliminate duplicates Z: 42 47.452 2.390 0.985 0.519 0.902 0.634 CB 1.699 32 residues pruned to eliminate duplicates Z: 28 18.858 2.054 0.703 0.347 0.852 0.444 CB 1.438 28 residues pruned to eliminate duplicates Z: 55 44.367 2.175 0.841 0.542 0.926 0.667 CB 1.562 55 residues pruned to eliminate duplicates Z: 10 15.527 1.776 0.614 0.912 1.000 0.889 CA 1.279 10 residues pruned to eliminate duplicates Z: 35 27.142 2.070 0.705 0.475 0.882 0.676 CB 1.533 35 residues pruned to eliminate duplicates Z: 21 26.998 2.292 0.924 0.450 0.850 0.650 CB 1.696 21 residues pruned to eliminate duplicates Z: 11 12.825 1.709 0.546 0.857 1.000 0.800 CA 1.131 11 residues pruned to eliminate duplicates 6 1.932 1.498 0.000 0.299 0.600 0.600 CA 1.204 ? Z: 40 27.612 2.137 0.992 0.467 0.821 0.641 CB 1.309 40 residues pruned to eliminate duplicates Z: 6 9.282 1.874 0.931 0.762 1.000 0.600 CB 0.909 Z: 13 4.779 1.590 0.454 0.183 0.750 0.417 CB 1.164 Z: 61 37.422 2.105 0.701 0.468 0.900 0.600 CB 1.549 61 residues pruned to eliminate duplicates Z: 15 22.656 1.994 1.018 0.642 0.929 0.857 CB 1.419 15 residues pruned to eliminate duplicates Z: 56 42.974 2.175 0.786 0.510 0.927 0.582 CB 1.593 56 residues pruned to eliminate duplicates Z: 22 25.759 2.252 0.826 0.523 0.810 0.714 CA 1.650 22 residues pruned to eliminate duplicates Z: 12 12.795 1.878 0.613 0.643 0.909 0.909 CB 1.225 13 residues pruned to eliminate duplicates Z: 11 4.177 1.432 0.460 0.292 0.800 0.300 CB 0.997 Z: 36 27.912 1.965 0.782 0.534 0.943 0.600 CB 1.383 36 residues pruned to eliminate duplicates Z: 16 16.469 1.945 0.706 0.528 1.000 0.667 CB 1.247 15 residues pruned to eliminate duplicates Z: 21 17.822 2.124 0.832 0.296 0.800 0.450 CB 1.608 21 residues pruned to eliminate duplicates Z: 10 11.457 1.722 0.523 0.861 0.889 0.889 CA 1.203 10 residues pruned to eliminate duplicates Z: 11 7.851 1.622 0.827 0.522 1.000 0.500 CB 0.820 11 residues pruned to eliminate duplicates Z: 12 14.495 1.843 0.715 0.549 1.000 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 46 39.889 2.146 0.948 0.506 0.933 0.689 CB 1.514 76 residues pruned to eliminate duplicates Z: 54 40.911 2.224 0.786 0.529 0.943 0.642 CB 1.456 50 residues pruned to eliminate duplicates Z: 20 30.242 2.301 0.952 0.577 0.895 0.632 CB 1.603 20 residues pruned to eliminate duplicates Z: 68 37.581 2.053 0.843 0.465 0.881 0.537 CB 1.428 68 residues pruned to eliminate duplicates Z: 11 11.263 1.688 0.475 0.850 0.900 0.800 CB 1.177 Z: 42 47.224 2.330 0.882 0.520 0.951 0.659 CB 1.733 23 residues pruned to eliminate duplicates Z: 8 15.679 1.804 0.511 0.909 1.000 1.000 CA 1.542 Z: 20 28.327 2.264 0.897 0.451 0.947 0.632 CB 1.680 20 residues pruned to eliminate duplicates Z: 50 37.734 2.163 0.916 0.508 0.918 0.673 CB 1.406 50 residues pruned to eliminate duplicates Z: 55 40.656 2.145 0.934 0.516 0.889 0.648 CB 1.476 55 residues pruned to eliminate duplicates Z: 57 39.713 2.190 0.830 0.496 0.893 0.589 CB 1.489 57 residues pruned to eliminate duplicates Z: 21 38.242 2.284 1.174 0.543 0.950 0.600 CB 1.739 21 residues pruned to eliminate duplicates Z: 15 19.243 1.842 0.795 0.707 0.857 0.786 CB 1.503 8 residues pruned to eliminate duplicates Z: 15 20.990 2.200 0.674 0.574 1.000 0.643 CA 1.419 15 residues pruned to eliminate duplicates Z: 8 2.391 1.673 -0.133 0.330 0.714 0.714 N 1.052 Z: 22 25.452 2.000 0.910 0.606 0.905 0.476 CB 1.453 15 residues pruned to eliminate duplicates Z: 13 6.656 1.762 0.358 0.224 0.750 0.417 CB 1.480 Z: 10 18.468 1.839 0.752 0.901 1.000 0.889 CA 1.364 11 residues pruned to eliminate duplicates Z: 37 26.534 2.143 0.786 0.483 0.806 0.667 CB 1.459 37 residues pruned to eliminate duplicates Z: 9 3.573 1.643 0.065 0.380 0.750 0.250 CB 1.094 Z: 83 55.837 2.212 0.966 0.543 0.927 0.585 CB 1.467 75 residues pruned to eliminate duplicates Z: 15 15.019 1.874 1.027 0.552 0.786 0.571 CB 1.278 15 residues pruned to eliminate duplicates Z: 15 23.109 2.078 0.715 0.645 1.000 0.857 CB 1.513 15 residues pruned to eliminate duplicates Z: 22 23.057 1.874 0.679 0.644 0.952 0.667 CA 1.467 22 residues pruned to eliminate duplicates Z: 6 4.852 1.723 0.265 0.770 1.000 1.000 CB 0.784 6 residues pruned to eliminate duplicates Z: 6 4.940 1.626 0.354 0.298 1.000 0.600 CA 1.257 Z: 6 2.227 1.530 0.287 0.296 0.800 0.400 CB 0.794 Z: 12 11.649 1.607 1.056 0.787 0.909 0.455 CB 0.909 13 residues pruned to eliminate duplicates Z: 10 13.154 1.705 0.733 0.885 0.889 0.889 CA 1.206 10 residues pruned to eliminate duplicates Z: 18 18.429 2.119 0.697 0.456 0.941 0.529 CB 1.381 9 residues pruned to eliminate duplicates Z: 16 17.437 1.692 0.748 0.724 1.000 0.733 CA 1.243 16 residues pruned to eliminate duplicates Z: 10 12.466 2.098 0.671 0.613 0.667 0.556 CA 1.597 Z: 58 40.996 2.132 0.802 0.517 0.912 0.596 CB 1.524 68 residues pruned to eliminate duplicates Z: 49 37.279 2.164 0.872 0.517 0.896 0.625 CB 1.458 49 residues pruned to eliminate duplicates Z: 8 8.193 1.913 0.525 0.398 0.857 0.571 CB 1.379 8 residues pruned to eliminate duplicates Z: 14 24.290 2.281 0.733 0.547 0.923 0.615 CB 1.764 14 residues pruned to eliminate duplicates Z: 26 30.868 2.121 0.915 0.596 0.960 0.760 CB 1.445 26 residues pruned to eliminate duplicates Z: 12 8.589 1.734 0.649 0.438 0.727 0.636 CB 1.328 12 residues pruned to eliminate duplicates Z: 34 39.968 2.233 1.070 0.541 0.909 0.727 CB 1.592 34 residues pruned to eliminate duplicates Z: 22 22.172 1.965 0.873 0.516 0.905 0.762 CB 1.431 7 residues pruned to eliminate duplicates Z: 9 16.793 1.823 1.062 0.891 1.000 0.875 CA 1.136 9 residues pruned to eliminate duplicates Z: 26 22.353 2.151 0.715 0.468 0.800 0.480 CB 1.564 26 residues pruned to eliminate duplicates Z: 35 37.138 2.230 1.048 0.537 0.882 0.676 CB 1.525 35 residues pruned to eliminate duplicates Z: 42 46.649 2.349 0.898 0.524 0.902 0.634 CB 1.768 42 residues pruned to eliminate duplicates Z: 6 2.551 1.286 0.764 0.298 1.000 0.400 CB 0.630 Z: 13 5.437 1.524 0.375 0.360 0.750 0.667 CB 1.162 12 residues pruned to eliminate duplicates Z: 9 5.958 1.952 0.509 0.441 0.750 0.750 CB 1.013 9 residues pruned to eliminate duplicates Z: 10 13.684 1.715 0.546 0.845 1.000 0.667 CB 1.280 10 residues pruned to eliminate duplicates Z: 9 21.104 1.848 0.935 0.903 1.000 0.750 CB 1.487 9 residues pruned to eliminate duplicates Z: 9 9.146 2.122 0.477 0.294 0.875 0.500 CB 1.485 9 residues pruned to eliminate duplicates Z: 9 13.561 1.790 0.419 0.909 1.000 1.000 CB 1.339 9 residues pruned to eliminate duplicates Z: 15 22.320 2.060 0.861 0.659 0.929 0.857 CB 1.447 15 residues pruned to eliminate duplicates Z: 69 47.825 2.172 0.928 0.531 0.882 0.588 CB 1.523 69 residues pruned to eliminate duplicates Z: 12 12.722 2.008 0.939 0.327 0.818 0.455 CB 1.456 12 residues pruned to eliminate duplicates Z: 23 22.508 2.194 0.768 0.461 0.864 0.682 CB 1.491 23 residues pruned to eliminate duplicates Z: 39 38.160 2.361 0.896 0.510 0.842 0.579 CB 1.626 39 residues pruned to eliminate duplicates Z: 15 13.507 1.841 0.993 0.339 0.857 0.429 CB 1.369 15 residues pruned to eliminate duplicates Z: 10 13.600 1.715 0.732 0.889 0.889 0.444 CA 1.236 10 residues pruned to eliminate duplicates Z: 36 34.455 2.218 0.925 0.552 0.943 0.657 CB 1.375 36 residues pruned to eliminate duplicates Z: 42 40.494 2.216 1.065 0.521 0.927 0.659 CB 1.461 42 residues pruned to eliminate duplicates Z: 10 14.163 1.729 0.858 0.865 0.889 0.889 CA 1.211 10 residues pruned to eliminate duplicates Z: 18 23.473 1.972 0.689 0.677 0.941 0.647 CB 1.544 18 residues pruned to eliminate duplicates Z: 52 36.608 2.134 0.898 0.467 0.882 0.686 CB 1.484 52 residues pruned to eliminate duplicates Z: 29 23.914 2.054 0.716 0.414 0.857 0.500 CB 1.637 29 residues pruned to eliminate duplicates Z: 45 42.091 2.238 0.946 0.495 0.932 0.682 CB 1.572 45 residues pruned to eliminate duplicates Z: 17 17.442 2.104 0.909 0.535 0.938 0.438 CB 1.119 17 residues pruned to eliminate duplicates Z: 9 14.781 1.804 1.063 0.576 1.000 0.875 CA 1.305 9 residues pruned to eliminate duplicates Z: 7 9.656 1.850 0.515 0.549 1.000 0.667 CB 1.341 Z: 18 6.323 1.683 0.633 0.331 0.824 0.294 CB 0.815 25 residues pruned to eliminate duplicates Z: 63 38.622 2.151 0.855 0.431 0.887 0.581 CB 1.489 63 residues pruned to eliminate duplicates Z: 10 18.729 1.731 1.080 0.863 1.000 0.667 CB 1.271 10 residues pruned to eliminate duplicates Z: 12 5.199 1.542 0.416 0.423 1.000 0.455 CB 0.778 12 residues pruned to eliminate duplicates Z: 9 3.779 1.545 0.091 0.433 0.875 0.375 CB 0.971 Z: 8 17.122 1.620 1.288 0.870 1.000 0.857 CB 1.275 8 residues pruned to eliminate duplicates Z: 15 18.402 1.977 0.753 0.590 1.000 0.786 CB 1.302 16 residues pruned to eliminate duplicates Z: 19 21.105 1.796 0.911 0.578 1.000 0.778 CA 1.344 19 residues pruned to eliminate duplicates Z: 10 12.458 1.683 0.692 0.838 0.889 0.444 CB 1.226 10 residues pruned to eliminate duplicates Z: 6 11.145 1.503 1.024 0.752 1.000 0.600 CA 1.308 6 residues pruned to eliminate duplicates Z: 24 29.024 2.295 0.884 0.446 0.870 0.609 CB 1.701 24 residues pruned to eliminate duplicates Z: 40 34.216 2.238 0.747 0.450 0.923 0.667 CB 1.597 40 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 64 47.466 2.302 0.914 0.496 0.889 0.603 CB 1.533 64 residues pruned to eliminate duplicates Z: 48 53.914 2.390 1.112 0.545 0.915 0.638 CB 1.630 48 residues pruned to eliminate duplicates Z: 7 5.294 1.739 0.448 0.674 0.833 0.667 CB 0.878 7 residues pruned to eliminate duplicates Z: 78 62.020 2.316 1.028 0.478 0.922 0.584 CB 1.668 78 residues pruned to eliminate duplicates Z: 8 6.094 1.685 0.594 0.691 1.000 0.714 CB 0.720 7 residues pruned to eliminate duplicates Z: 8 4.628 1.628 0.301 0.792 1.000 1.000 CB 0.639 8 residues pruned to eliminate duplicates Z: 49 53.269 2.373 1.103 0.555 0.917 0.688 CB 1.593 49 residues pruned to eliminate duplicates Z: 55 47.376 2.303 1.040 0.471 0.889 0.519 CB 1.589 55 residues pruned to eliminate duplicates Z: 53 52.452 2.350 1.060 0.537 0.923 0.654 CB 1.570 53 residues pruned to eliminate duplicates Z: 35 46.025 2.393 1.095 0.509 0.912 0.647 CB 1.711 42 residues pruned to eliminate duplicates Z: 6 6.546 1.744 0.987 0.300 0.800 0.800 N 1.320 6 residues pruned to eliminate duplicates Z: 22 19.348 1.986 1.021 0.461 0.810 0.571 CB 1.352 16 residues pruned to eliminate duplicates Z: 6 8.307 1.873 0.604 0.360 1.000 0.600 CA 1.437 Z: 11 18.644 2.266 0.603 0.621 0.900 0.700 CA 1.610 11 residues pruned to eliminate duplicates Z: 43 48.904 2.363 1.114 0.459 0.929 0.643 CB 1.697 43 residues pruned to eliminate duplicates Z: 43 48.069 2.361 1.032 0.497 0.929 0.571 CB 1.670 43 residues pruned to eliminate duplicates Z: 41 46.031 2.308 1.056 0.524 0.950 0.650 CB 1.577 41 residues pruned to eliminate duplicates Z: 44 41.036 2.294 1.081 0.457 0.860 0.651 CB 1.591 44 residues pruned to eliminate duplicates Z: 50 48.354 2.345 1.019 0.522 0.898 0.653 CB 1.589 50 residues pruned to eliminate duplicates Z: 49 54.180 2.350 1.076 0.535 0.958 0.646 CB 1.617 49 residues pruned to eliminate duplicates Z: 45 44.966 2.253 1.060 0.519 0.841 0.636 CB 1.704 45 residues pruned to eliminate duplicates Z: 41 46.594 2.302 1.097 0.539 0.950 0.725 CB 1.545 41 residues pruned to eliminate duplicates Z: 82 58.512 2.293 0.981 0.530 0.914 0.605 CB 1.521 82 residues pruned to eliminate duplicates Z: 29 26.447 2.204 0.942 0.424 0.857 0.429 CB 1.475 29 residues pruned to eliminate duplicates Z: 112 61.401 2.207 0.941 0.498 0.874 0.568 CB 1.559 112 residues pruned to eliminate duplicates Z: 57 51.077 2.257 1.044 0.526 0.929 0.589 CB 1.553 57 residues pruned to eliminate duplicates Z: 56 47.051 2.269 1.080 0.528 0.891 0.600 CB 1.467 56 residues pruned to eliminate duplicates Z: 55 44.905 2.278 0.899 0.480 0.926 0.611 CB 1.557 55 residues pruned to eliminate duplicates Z: 39 31.218 2.094 0.869 0.491 0.921 0.579 CB 1.418 39 residues pruned to eliminate duplicates Z: 10 11.986 2.124 0.915 0.272 0.778 0.444 CB 1.635 10 residues pruned to eliminate duplicates Z: 82 59.476 2.280 0.990 0.536 0.914 0.617 CB 1.539 82 residues pruned to eliminate duplicates Z: 62 41.463 2.239 0.839 0.394 0.885 0.475 CB 1.629 62 residues pruned to eliminate duplicates Z: 94 51.963 2.159 0.813 0.488 0.903 0.591 CB 1.543 153 residues pruned to eliminate duplicates Z: 8 10.656 1.517 1.363 0.515 0.857 0.429 C 1.291 8 residues pruned to eliminate duplicates Z: 41 43.695 2.188 1.136 0.519 0.925 0.550 CB 1.568 41 residues pruned to eliminate duplicates Z: 43 39.965 2.293 0.862 0.457 0.881 0.548 CB 1.715 43 residues pruned to eliminate duplicates Z: 55 40.261 2.273 0.956 0.402 0.852 0.574 CB 1.603 55 residues pruned to eliminate duplicates Z: 51 39.555 2.263 0.899 0.396 0.860 0.600 CB 1.690 51 residues pruned to eliminate duplicates Z: 25 22.091 2.062 0.897 0.410 0.833 0.583 CA 1.521 25 residues pruned to eliminate duplicates Z: 45 37.548 2.179 1.008 0.459 0.818 0.568 CB 1.648 45 residues pruned to eliminate duplicates Z: 36 26.761 2.218 0.761 0.362 0.800 0.514 CB 1.679 36 residues pruned to eliminate duplicates Z: 31 27.087 2.110 0.909 0.413 0.867 0.500 CA 1.552 37 residues pruned to eliminate duplicates Z: 20 30.172 2.339 0.992 0.563 0.789 0.684 CB 1.770 20 residues pruned to eliminate duplicates Z: 22 28.016 2.214 0.927 0.492 0.857 0.619 CA 1.685 22 residues pruned to eliminate duplicates Z: 46 41.135 2.157 1.009 0.538 0.911 0.644 CB 1.497 46 residues pruned to eliminate duplicates Z: 24 29.284 2.249 0.956 0.475 0.870 0.652 CA 1.638 24 residues pruned to eliminate duplicates Z: 32 33.463 2.273 0.937 0.405 0.871 0.613 CB 1.732 25 residues pruned to eliminate duplicates Z: 7 12.842 1.922 0.847 0.789 1.000 0.667 CA 1.146 7 residues pruned to eliminate duplicates Z: 27 25.372 2.227 0.793 0.461 0.846 0.538 CB 1.532 20 residues pruned to eliminate duplicates Z: 10 11.498 1.919 0.498 0.598 1.000 0.778 CA 1.214 10 residues pruned to eliminate duplicates Z: 25 29.472 2.261 0.724 0.468 0.958 0.625 CB 1.663 25 residues pruned to eliminate duplicates Z: 22 31.481 2.273 0.948 0.479 0.952 0.524 CB 1.664 22 residues pruned to eliminate duplicates Z: 32 36.393 2.289 0.939 0.433 0.903 0.516 CB 1.747 32 residues pruned to eliminate duplicates Z: 56 38.506 2.110 0.781 0.499 0.927 0.618 CB 1.492 56 residues pruned to eliminate duplicates Z: 38 27.655 2.241 0.790 0.371 0.811 0.595 CB 1.605 38 residues pruned to eliminate duplicates Z: 6 7.710 1.667 0.855 0.443 1.000 0.600 CA 1.182 Z: 7 5.460 1.546 1.026 0.447 0.833 0.167 CA 0.902 5 residues pruned to eliminate duplicates Z: 8 5.382 1.584 0.394 0.506 1.000 0.714 CB 0.916 8 residues pruned to eliminate duplicates Z: 58 39.191 2.251 0.858 0.409 0.860 0.509 CB 1.588 66 residues pruned to eliminate duplicates Z: 36 25.303 2.180 0.843 0.352 0.771 0.486 CB 1.620 36 residues pruned to eliminate duplicates Z: 22 33.163 2.318 1.062 0.450 0.952 0.571 CB 1.674 22 residues pruned to eliminate duplicates Z: 49 38.936 2.290 0.833 0.425 0.875 0.562 CB 1.655 49 residues pruned to eliminate duplicates Z: 35 38.711 2.343 1.048 0.477 0.912 0.471 CB 1.553 35 residues pruned to eliminate duplicates Z: 37 30.810 2.125 0.809 0.485 0.917 0.556 CB 1.479 37 residues pruned to eliminate duplicates Z: 45 41.095 2.304 0.947 0.462 0.886 0.523 CB 1.620 45 residues pruned to eliminate duplicates Z: 57 44.856 2.278 0.854 0.504 0.911 0.607 CB 1.553 57 residues pruned to eliminate duplicates Z: 56 37.826 2.265 0.862 0.384 0.836 0.582 CB 1.636 56 residues pruned to eliminate duplicates Z: 28 32.191 2.318 0.928 0.383 0.889 0.444 CB 1.767 28 residues pruned to eliminate duplicates Z: 12 20.478 2.287 0.870 0.453 0.909 0.727 CB 1.667 12 residues pruned to eliminate duplicates Z: 43 43.384 2.351 0.951 0.510 0.881 0.667 CB 1.640 43 residues pruned to eliminate duplicates Z: 41 46.553 2.392 0.992 0.492 0.925 0.550 CB 1.684 41 residues pruned to eliminate duplicates Z: 28 19.001 2.014 0.860 0.379 0.889 0.556 CB 1.249 Z: 6 4.601 1.563 0.738 0.173 1.000 0.800 CA 1.125 6 residues pruned to eliminate duplicates Z: 29 23.719 2.094 0.744 0.516 0.857 0.643 CB 1.409 27 residues pruned to eliminate duplicates Z: 6 3.306 1.841 0.470 0.268 0.600 0.000 CA 1.184 6 residues pruned to eliminate duplicates Z: 42 28.781 2.105 0.794 0.469 0.902 0.537 CB 1.361 73 residues pruned to eliminate duplicates Z: 6 3.560 1.753 0.616 0.319 0.800 0.600 CA 0.858 6 residues pruned to eliminate duplicates Z: 54 40.483 2.235 0.872 0.449 0.906 0.509 CB 1.546 54 residues pruned to eliminate duplicates Z: 29 29.954 2.120 0.912 0.557 0.929 0.679 CB 1.423 30 residues pruned to eliminate duplicates Z: 10 17.921 1.771 0.780 0.884 1.000 1.000 CA 1.369 9 residues pruned to eliminate duplicates Z: 10 19.582 1.761 0.877 0.911 1.000 1.000 CA 1.400 10 residues pruned to eliminate duplicates Z: 9 20.517 1.878 0.977 0.906 1.000 0.875 CB 1.389 9 residues pruned to eliminate duplicates Z: 82 60.373 2.291 1.027 0.523 0.926 0.580 CB 1.525 82 residues pruned to eliminate duplicates Z: 28 30.542 2.118 0.910 0.570 0.963 0.593 CB 1.410 28 residues pruned to eliminate duplicates Z: 52 45.847 2.252 0.908 0.532 0.941 0.627 CB 1.538 52 residues pruned to eliminate duplicates Z: 21 27.972 2.110 1.033 0.612 0.950 0.500 CB 1.380 21 residues pruned to eliminate duplicates Z: 6 2.351 1.412 0.135 0.474 1.000 0.400 CB 0.674 109 residues left after pruning, divided into chains as follows: A: 7 B: 78 C: 11 D: 13 CC for partial structure against native data = 31.60 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.291, Contrast = 0.427, Connect. = 0.677 for dens.mod. cycle 1 = 0.290, Contrast = 0.500, Connect. = 0.712 for dens.mod. cycle 2 = 0.290, Contrast = 0.580, Connect. = 0.748 for dens.mod. cycle 3 = 0.290, Contrast = 0.589, Connect. = 0.755 for dens.mod. cycle 4 = 0.290, Contrast = 0.598, Connect. = 0.761 for dens.mod. cycle 5 = 0.290, Contrast = 0.602, Connect. = 0.765 for dens.mod. cycle 6 = 0.290, Contrast = 0.606, Connect. = 0.768 for dens.mod. cycle 7 = 0.290, Contrast = 0.608, Connect. = 0.771 for dens.mod. cycle 8 = 0.290, Contrast = 0.610, Connect. = 0.773 for dens.mod. cycle 9 = 0.290, Contrast = 0.610, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1168 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 248 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 50 39.497 2.234 0.733 0.514 0.939 0.571 CB 1.530 B: 54 38.889 2.300 0.785 0.468 0.887 0.547 CB 1.515 54 residues pruned to eliminate duplicates C: 46 43.785 2.287 0.941 0.464 0.889 0.600 CB 1.716 50 residues pruned to eliminate duplicates D: 54 44.947 2.327 0.903 0.503 0.887 0.604 CB 1.568 48 residues pruned to eliminate duplicates E: 25 16.277 2.137 0.469 0.429 0.833 0.583 CB 1.367 25 residues pruned to eliminate duplicates F: 28 30.182 2.150 0.849 0.575 0.889 0.704 CB 1.528 G: 35 33.932 2.090 1.026 0.523 0.912 0.676 CB 1.474 H: 53 46.550 2.324 0.865 0.539 0.923 0.615 CB 1.553 53 residues pruned to eliminate duplicates I: 19 33.866 2.295 1.171 0.568 0.889 0.667 CA 1.687 20 residues pruned to eliminate duplicates J: 9 20.170 2.128 0.634 0.866 1.000 0.750 CB 1.500 9 residues pruned to eliminate duplicates K: 60 37.313 2.163 0.822 0.370 0.898 0.525 CB 1.578 94 residues pruned to eliminate duplicates L: 83 60.261 2.289 0.951 0.534 0.927 0.634 CB 1.556 80 residues pruned to eliminate duplicates M: 7 18.649 2.444 0.224 0.895 1.000 1.000 CA 1.823 7 residues pruned to eliminate duplicates N: 50 44.271 2.291 0.893 0.550 0.918 0.653 CB 1.513 50 residues pruned to eliminate duplicates O: 109 63.846 2.255 0.928 0.496 0.898 0.602 CB 1.579 82 residues pruned to eliminate duplicates P: 47 39.022 2.039 1.035 0.524 0.935 0.609 CB 1.448 47 residues pruned to eliminate duplicates Q: 10 17.837 2.132 0.846 0.845 0.889 0.556 CA 1.263 10 residues pruned to eliminate duplicates R: 83 57.984 2.281 0.860 0.562 0.927 0.646 CB 1.534 83 residues pruned to eliminate duplicates S: 56 49.510 2.303 1.002 0.523 0.891 0.618 CB 1.589 56 residues pruned to eliminate duplicates T: 54 43.327 2.267 0.844 0.507 0.906 0.566 CB 1.561 54 residues pruned to eliminate duplicates U: 52 51.422 2.274 1.086 0.525 0.941 0.667 CB 1.574 52 residues pruned to eliminate duplicates V: 22 27.660 2.273 0.859 0.394 0.905 0.476 CB 1.765 22 residues pruned to eliminate duplicates W: 45 37.273 2.096 0.878 0.546 0.955 0.773 CB 1.429 45 residues pruned to eliminate duplicates X: 55 45.402 2.162 0.915 0.505 0.944 0.667 CB 1.571 54 residues pruned to eliminate duplicates Y: 21 23.169 2.237 0.802 0.482 0.850 0.700 CB 1.540 21 residues pruned to eliminate duplicates Z: 11 16.153 2.036 0.382 0.837 1.000 0.800 CB 1.357 11 residues pruned to eliminate duplicates Z: 23 29.924 2.230 0.981 0.459 0.909 0.682 CB 1.656 23 residues pruned to eliminate duplicates Z: 38 27.840 2.167 0.694 0.498 0.892 0.595 CB 1.401 38 residues pruned to eliminate duplicates Z: 40 42.012 2.312 1.010 0.522 0.923 0.538 CB 1.535 40 residues pruned to eliminate duplicates Z: 23 26.689 2.209 0.809 0.474 0.864 0.545 CB 1.693 23 residues pruned to eliminate duplicates Z: 29 30.797 2.177 0.773 0.564 0.929 0.714 CB 1.526 Z: 10 18.486 2.104 0.798 0.827 0.889 0.556 CA 1.381 10 residues pruned to eliminate duplicates Z: 54 43.245 2.251 0.813 0.524 0.887 0.623 CB 1.602 54 residues pruned to eliminate duplicates Z: 42 51.898 2.412 1.104 0.537 0.927 0.634 CB 1.662 42 residues pruned to eliminate duplicates Z: 6 4.419 1.711 0.215 0.606 0.800 0.400 CA 1.075 6 residues pruned to eliminate duplicates Z: 22 22.356 2.114 0.855 0.433 0.857 0.571 CB 1.555 22 residues pruned to eliminate duplicates Z: 21 28.606 2.286 0.767 0.449 1.000 0.600 CB 1.669 21 residues pruned to eliminate duplicates Z: 36 26.352 2.205 0.787 0.353 0.829 0.514 CB 1.599 36 residues pruned to eliminate duplicates Z: 17 15.712 1.946 0.509 0.601 0.938 0.625 CB 1.296 16 residues pruned to eliminate duplicates Z: 12 21.337 2.211 1.129 0.486 0.909 0.545 CA 1.524 12 residues pruned to eliminate duplicates Z: 11 18.706 1.832 0.621 0.900 1.000 0.800 CA 1.423 11 residues pruned to eliminate duplicates Z: 18 12.213 1.847 0.458 0.520 0.824 0.412 CB 1.310 Z: 8 9.734 1.713 1.470 0.577 0.857 0.571 CB 0.941 Z: 52 40.030 2.236 0.789 0.434 0.902 0.549 CB 1.663 52 residues pruned to eliminate duplicates Z: 20 14.245 2.095 0.945 0.289 0.789 0.474 CB 1.287 20 residues pruned to eliminate duplicates Z: 77 57.946 2.318 0.944 0.497 0.895 0.579 CB 1.654 77 residues pruned to eliminate duplicates Z: 9 18.730 2.106 0.667 0.808 1.000 0.625 CA 1.442 9 residues pruned to eliminate duplicates Z: 34 26.383 2.159 0.926 0.395 0.818 0.545 CB 1.509 34 residues pruned to eliminate duplicates Z: 10 14.064 2.123 0.834 0.531 0.778 0.556 CB 1.501 10 residues pruned to eliminate duplicates Z: 21 23.389 2.228 0.897 0.434 0.850 0.450 CB 1.558 21 residues pruned to eliminate duplicates Z: 50 44.200 2.256 0.901 0.548 0.918 0.571 CB 1.530 50 residues pruned to eliminate duplicates Z: 21 31.605 2.232 1.081 0.610 0.950 0.700 CB 1.443 21 residues pruned to eliminate duplicates Z: 15 25.078 2.086 0.946 0.695 1.000 0.786 CB 1.382 15 residues pruned to eliminate duplicates Z: 9 4.778 1.798 0.063 0.410 0.625 0.625 N 1.553 Z: 44 48.646 2.347 0.915 0.531 0.930 0.674 CB 1.721 44 residues pruned to eliminate duplicates Z: 10 16.891 1.877 0.512 0.890 1.000 0.778 CB 1.427 10 residues pruned to eliminate duplicates Z: 33 28.727 2.080 0.918 0.483 0.906 0.562 CB 1.428 33 residues pruned to eliminate duplicates Z: 10 14.068 1.764 0.831 0.834 0.889 0.556 CA 1.225 16 residues pruned to eliminate duplicates Z: 10 11.583 1.719 0.596 0.824 0.889 0.778 CA 1.195 10 residues pruned to eliminate duplicates Z: 11 22.073 1.829 0.928 0.911 1.000 0.900 CA 1.403 11 residues pruned to eliminate duplicates Z: 26 28.355 2.186 0.875 0.488 0.920 0.560 CB 1.522 26 residues pruned to eliminate duplicates Z: 21 21.976 2.234 0.999 0.468 0.800 0.450 CB 1.421 21 residues pruned to eliminate duplicates Z: 83 61.680 2.262 0.966 0.535 0.976 0.683 CB 1.516 84 residues pruned to eliminate duplicates Z: 35 32.884 2.273 0.829 0.460 0.882 0.647 CB 1.602 35 residues pruned to eliminate duplicates Z: 22 30.857 2.236 0.893 0.524 0.905 0.714 CB 1.717 22 residues pruned to eliminate duplicates Z: 16 12.913 1.978 0.787 0.517 0.800 0.600 CB 1.159 16 residues pruned to eliminate duplicates Z: 81 48.589 2.264 0.840 0.483 0.900 0.625 CB 1.474 81 residues pruned to eliminate duplicates Z: 15 19.773 2.047 0.622 0.638 0.929 0.714 CB 1.507 15 residues pruned to eliminate duplicates Z: 10 10.415 1.620 0.584 0.835 0.889 0.778 CA 1.140 10 residues pruned to eliminate duplicates Z: 9 14.296 1.831 0.954 0.793 0.875 0.625 CA 1.249 9 residues pruned to eliminate duplicates Z: 17 18.322 2.182 1.015 0.300 0.812 0.500 CA 1.603 17 residues pruned to eliminate duplicates Z: 58 41.207 2.176 0.777 0.509 0.912 0.596 CB 1.534 59 residues pruned to eliminate duplicates Z: 69 47.988 2.286 0.960 0.474 0.882 0.632 CB 1.511 69 residues pruned to eliminate duplicates Z: 10 13.267 1.715 0.516 0.861 1.000 0.778 CA 1.250 9 residues pruned to eliminate duplicates Z: 9 21.666 2.018 0.980 0.795 1.000 0.625 CA 1.481 9 residues pruned to eliminate duplicates Z: 53 40.277 2.238 0.842 0.418 0.942 0.519 CB 1.566 53 residues pruned to eliminate duplicates Z: 83 60.722 2.276 1.003 0.554 0.902 0.659 CB 1.546 112 residues pruned to eliminate duplicates Z: 10 18.986 1.874 0.779 0.908 1.000 0.889 CB 1.348 Z: 11 17.538 1.788 0.723 0.909 1.000 1.000 CA 1.278 10 residues pruned to eliminate duplicates Z: 7 5.136 1.703 -0.181 0.570 1.000 0.833 C 1.405 Z: 27 17.562 2.054 0.715 0.379 0.885 0.654 CB 1.258 11 residues pruned to eliminate duplicates Z: 20 22.712 2.004 1.061 0.484 0.947 0.579 CB 1.353 20 residues pruned to eliminate duplicates Z: 10 11.963 1.740 0.437 0.791 1.000 0.889 CB 1.236 10 residues pruned to eliminate duplicates Z: 7 6.229 1.640 0.161 0.821 1.000 0.833 CA 1.011 7 residues pruned to eliminate duplicates Z: 79 47.464 2.114 0.862 0.515 0.923 0.603 CB 1.457 79 residues pruned to eliminate duplicates Z: 27 19.029 2.189 0.606 0.391 0.846 0.615 CB 1.409 54 residues pruned to eliminate duplicates Z: 11 19.838 1.831 0.793 0.909 1.000 0.900 CA 1.357 Z: 58 42.377 2.174 1.005 0.500 0.877 0.614 CB 1.467 58 residues pruned to eliminate duplicates Z: 29 25.413 2.135 0.642 0.555 0.929 0.571 CB 1.398 11 residues pruned to eliminate duplicates Z: 50 37.626 2.246 0.793 0.528 0.878 0.673 CB 1.480 50 residues pruned to eliminate duplicates Z: 10 9.395 1.790 0.691 0.762 0.778 0.333 CA 1.054 10 residues pruned to eliminate duplicates Z: 57 36.407 2.171 0.826 0.477 0.875 0.589 CB 1.437 57 residues pruned to eliminate duplicates Z: 55 36.206 2.073 0.776 0.512 0.926 0.611 CB 1.428 55 residues pruned to eliminate duplicates Z: 8 18.807 1.906 1.048 0.853 1.000 0.857 CB 1.345 8 residues pruned to eliminate duplicates Z: 13 12.915 1.739 0.741 0.629 1.000 0.750 CB 1.091 Z: 44 31.469 2.181 0.845 0.450 0.860 0.512 CB 1.459 35 residues pruned to eliminate duplicates Z: 15 14.239 1.982 0.522 0.562 0.857 0.714 CB 1.385 12 residues pruned to eliminate duplicates Z: 19 19.339 2.196 0.592 0.434 0.833 0.444 CA 1.675 19 residues pruned to eliminate duplicates Z: 9 8.724 1.908 0.419 0.262 1.000 0.250 CA 1.495 9 residues pruned to eliminate duplicates Z: 15 17.006 1.860 0.917 0.456 0.929 0.643 CB 1.436 15 residues pruned to eliminate duplicates Z: 30 28.004 2.025 0.878 0.578 0.897 0.621 CB 1.415 30 residues pruned to eliminate duplicates Z: 6 2.592 1.429 0.446 0.294 0.800 0.800 N 0.884 Z: 49 56.896 2.348 1.088 0.581 0.979 0.667 CB 1.582 49 residues pruned to eliminate duplicates Z: 24 27.674 2.252 0.699 0.521 0.870 0.652 CB 1.698 27 residues pruned to eliminate duplicates Z: 10 11.154 1.709 0.345 0.884 1.000 0.889 CA 1.168 Z: 16 19.558 1.947 0.760 0.637 0.933 0.800 CA 1.388 16 residues pruned to eliminate duplicates Z: 10 12.265 1.701 0.628 0.883 0.889 0.889 CA 1.201 10 residues pruned to eliminate duplicates Z: 9 6.748 1.696 0.436 0.758 0.875 0.625 CB 0.890 9 residues pruned to eliminate duplicates Z: 10 20.551 1.874 0.841 0.876 1.000 0.778 CB 1.444 10 residues pruned to eliminate duplicates Z: 62 34.054 2.055 0.779 0.441 0.836 0.541 CB 1.516 62 residues pruned to eliminate duplicates Z: 48 34.742 2.051 0.932 0.503 0.894 0.702 CB 1.427 48 residues pruned to eliminate duplicates Z: 9 16.961 1.788 0.815 0.896 1.000 0.875 CB 1.324 9 residues pruned to eliminate duplicates Z: 34 37.329 2.321 0.807 0.502 0.879 0.606 CB 1.759 34 residues pruned to eliminate duplicates Z: 6 5.205 2.002 -0.193 0.662 0.800 0.800 CB 1.550 9 residues pruned to eliminate duplicates Z: 14 20.911 2.034 0.888 0.643 1.000 0.769 CB 1.321 14 residues pruned to eliminate duplicates Z: 54 31.688 2.001 0.835 0.392 0.906 0.491 CB 1.467 54 residues pruned to eliminate duplicates Z: 18 20.079 1.982 0.748 0.568 1.000 0.765 CB 1.317 12 residues pruned to eliminate duplicates Z: 20 15.872 1.962 0.615 0.449 0.895 0.632 CB 1.354 20 residues pruned to eliminate duplicates Z: 17 15.828 2.112 0.678 0.448 0.938 0.688 CB 1.257 17 residues pruned to eliminate duplicates Z: 14 8.116 1.707 0.606 0.306 0.923 0.385 CB 1.103 14 residues pruned to eliminate duplicates Z: 38 20.925 2.032 0.640 0.432 0.784 0.595 CB 1.413 67 residues pruned to eliminate duplicates Z: 22 19.845 2.103 0.959 0.423 0.857 0.524 CB 1.328 22 residues pruned to eliminate duplicates Z: 11 18.470 1.956 0.949 0.628 1.000 0.900 CB 1.358 12 residues pruned to eliminate duplicates Z: 11 20.722 1.829 0.875 0.912 1.000 0.800 CA 1.352 Z: 28 18.393 2.011 0.692 0.390 0.815 0.556 CB 1.434 28 residues pruned to eliminate duplicates Z: 23 24.522 1.999 0.677 0.615 0.955 0.636 CB 1.464 11 residues pruned to eliminate duplicates Z: 73 42.486 2.127 0.914 0.421 0.903 0.597 CB 1.479 91 residues pruned to eliminate duplicates Z: 13 8.961 1.890 0.819 0.376 0.750 0.417 CB 1.145 13 residues pruned to eliminate duplicates Z: 54 34.454 2.178 0.697 0.423 0.887 0.491 CB 1.564 27 residues pruned to eliminate duplicates Z: 23 23.894 2.197 0.812 0.457 0.909 0.682 CA 1.470 35 residues pruned to eliminate duplicates Z: 6 2.462 1.696 0.278 0.478 0.600 0.400 N 0.865 Z: 21 25.592 2.168 0.854 0.533 0.850 0.750 CA 1.622 21 residues pruned to eliminate duplicates Z: 29 31.737 2.143 0.869 0.541 0.964 0.571 CB 1.492 29 residues pruned to eliminate duplicates Z: 40 40.562 2.223 1.014 0.510 0.923 0.590 CB 1.556 40 residues pruned to eliminate duplicates Z: 9 16.356 1.828 1.066 0.886 1.000 0.750 CA 1.104 Z: 34 28.899 2.052 0.760 0.557 0.939 0.667 CB 1.403 44 residues pruned to eliminate duplicates Z: 60 36.742 2.066 0.933 0.485 0.847 0.525 CB 1.435 60 residues pruned to eliminate duplicates Z: 22 29.692 2.207 0.981 0.510 0.905 0.667 CA 1.621 22 residues pruned to eliminate duplicates Z: 35 26.572 1.984 0.768 0.530 0.941 0.647 CB 1.340 35 residues pruned to eliminate duplicates Z: 10 23.356 1.859 1.032 0.880 1.000 0.889 CB 1.494 10 residues pruned to eliminate duplicates Z: 43 38.959 2.309 0.937 0.462 0.857 0.476 CB 1.631 44 residues pruned to eliminate duplicates Z: 55 40.115 2.236 0.805 0.487 0.889 0.574 CB 1.541 55 residues pruned to eliminate duplicates Z: 15 9.288 1.986 0.452 0.361 0.643 0.500 CB 1.555 15 residues pruned to eliminate duplicates Z: 7 3.718 1.661 -0.293 0.483 1.000 0.833 CB 1.313 Z: 52 33.450 2.032 0.877 0.479 0.863 0.510 CB 1.454 61 residues pruned to eliminate duplicates Z: 43 37.892 2.337 0.819 0.493 0.881 0.690 CB 1.572 43 residues pruned to eliminate duplicates Z: 19 17.042 2.073 0.716 0.404 0.889 0.611 CB 1.405 19 residues pruned to eliminate duplicates Z: 19 13.120 2.111 0.515 0.331 0.778 0.444 CB 1.496 Z: 31 26.116 2.002 0.812 0.554 0.900 0.433 CB 1.386 17 residues pruned to eliminate duplicates Z: 21 22.158 1.937 0.984 0.546 1.000 0.750 CB 1.234 Z: 41 38.935 2.251 0.961 0.546 0.900 0.600 CB 1.481 41 residues pruned to eliminate duplicates Z: 20 26.989 2.222 0.849 0.549 0.895 0.632 CA 1.605 20 residues pruned to eliminate duplicates Z: 22 29.391 2.306 0.730 0.570 0.905 0.619 CB 1.661 22 residues pruned to eliminate duplicates Z: 36 23.730 2.072 0.738 0.393 0.800 0.514 CB 1.560 36 residues pruned to eliminate duplicates Z: 42 37.379 2.188 0.868 0.544 0.927 0.659 CB 1.475 42 residues pruned to eliminate duplicates Z: 6 4.398 1.789 0.129 0.797 1.000 1.000 CB 0.751 6 residues pruned to eliminate duplicates Z: 47 32.717 2.092 0.836 0.483 0.891 0.630 CB 1.434 68 residues pruned to eliminate duplicates Z: 17 21.067 1.990 0.710 0.636 1.000 0.688 CB 1.362 17 residues pruned to eliminate duplicates Z: 8 3.409 1.707 -0.167 0.438 1.000 0.714 CB 0.966 7 residues pruned to eliminate duplicates Z: 12 12.674 2.104 0.709 0.464 0.818 0.636 CB 1.347 12 residues pruned to eliminate duplicates Z: 8 18.750 1.659 1.307 0.853 1.000 0.714 CB 1.368 Z: 10 13.384 1.705 0.712 0.897 0.889 0.889 CB 1.231 Z: 24 22.270 2.151 0.838 0.495 0.826 0.565 CB 1.430 24 residues pruned to eliminate duplicates Z: 25 18.832 1.875 0.845 0.541 0.833 0.667 CB 1.281 9 residues pruned to eliminate duplicates Z: 35 31.862 2.135 0.838 0.519 0.912 0.500 CB 1.499 35 residues pruned to eliminate duplicates Z: 36 28.919 2.038 0.651 0.569 0.914 0.600 CB 1.487 46 residues pruned to eliminate duplicates Z: 11 17.303 1.818 0.531 0.901 1.000 1.000 CA 1.403 11 residues pruned to eliminate duplicates Z: 15 15.627 2.030 0.878 0.393 0.929 0.500 CA 1.322 15 residues pruned to eliminate duplicates Z: 61 36.574 2.159 0.870 0.432 0.833 0.567 CB 1.506 9 residues pruned to eliminate duplicates Z: 6 5.974 1.477 0.891 0.491 0.800 0.600 CB 1.207 Z: 35 34.271 2.173 1.124 0.489 0.853 0.529 CB 1.509 59 residues pruned to eliminate duplicates Z: 24 33.631 2.214 1.093 0.577 0.957 0.696 CB 1.468 24 residues pruned to eliminate duplicates Z: 9 14.798 1.679 0.844 0.913 1.000 0.750 CA 1.195 7 residues pruned to eliminate duplicates Z: 70 56.706 2.254 0.904 0.541 0.942 0.623 CB 1.621 70 residues pruned to eliminate duplicates Z: 9 16.055 1.663 1.041 0.879 1.000 0.625 CA 1.214 9 residues pruned to eliminate duplicates Z: 10 2.811 1.256 0.117 0.334 0.778 0.333 CB 1.030 Using tripeptides from previous cycle as seeds Z: 9 5.289 1.627 0.300 0.732 1.000 1.000 CB 0.717 8 residues pruned to eliminate duplicates Z: 7 7.023 1.654 0.719 0.709 1.000 0.500 CB 0.834 7 residues pruned to eliminate duplicates Z: 49 44.944 2.225 0.968 0.515 0.917 0.625 CB 1.593 49 residues pruned to eliminate duplicates Z: 41 48.411 2.340 1.005 0.541 0.950 0.700 CB 1.649 41 residues pruned to eliminate duplicates Z: 41 46.889 2.334 0.955 0.537 0.950 0.675 CB 1.650 41 residues pruned to eliminate duplicates Z: 46 38.353 2.254 0.840 0.451 0.867 0.622 CB 1.673 46 residues pruned to eliminate duplicates Z: 50 48.063 2.322 0.939 0.538 0.918 0.735 CB 1.599 50 residues pruned to eliminate duplicates Z: 50 49.272 2.318 1.073 0.560 0.898 0.673 CB 1.538 50 residues pruned to eliminate duplicates Z: 50 49.755 2.337 0.962 0.529 0.939 0.694 CB 1.605 50 residues pruned to eliminate duplicates Z: 50 47.419 2.347 0.943 0.523 0.918 0.653 CB 1.581 50 residues pruned to eliminate duplicates Z: 43 42.074 2.352 0.902 0.494 0.857 0.619 CB 1.703 43 residues pruned to eliminate duplicates Z: 42 47.530 2.414 0.962 0.522 0.878 0.610 CB 1.747 42 residues pruned to eliminate duplicates Z: 48 50.298 2.371 0.929 0.531 0.936 0.617 CB 1.662 48 residues pruned to eliminate duplicates Z: 50 45.777 2.263 0.934 0.533 0.898 0.653 CB 1.611 50 residues pruned to eliminate duplicates Z: 84 58.518 2.264 0.954 0.531 0.904 0.590 CB 1.558 117 residues pruned to eliminate duplicates Z: 49 50.496 2.368 0.953 0.522 0.938 0.646 CB 1.645 49 residues pruned to eliminate duplicates Z: 84 56.437 2.261 0.909 0.550 0.904 0.602 CB 1.514 84 residues pruned to eliminate duplicates Z: 31 40.918 2.318 1.090 0.573 0.933 0.600 CB 1.539 31 residues pruned to eliminate duplicates Z: 36 39.450 2.317 0.964 0.490 0.886 0.600 CB 1.672 36 residues pruned to eliminate duplicates Z: 54 44.419 2.277 0.769 0.521 0.943 0.679 CB 1.573 54 residues pruned to eliminate duplicates Z: 56 45.379 2.302 0.943 0.487 0.909 0.636 CB 1.524 56 residues pruned to eliminate duplicates Z: 55 50.640 2.333 0.975 0.530 0.926 0.574 CB 1.568 55 residues pruned to eliminate duplicates Z: 44 45.389 2.342 0.954 0.469 0.907 0.581 CB 1.720 44 residues pruned to eliminate duplicates Z: 43 42.140 2.335 0.884 0.464 0.929 0.643 CB 1.651 28 residues pruned to eliminate duplicates Z: 14 20.577 2.099 0.722 0.662 1.000 0.538 CA 1.359 Z: 6 4.764 1.677 1.036 0.217 0.800 0.400 CA 1.088 Z: 7 8.781 1.916 0.872 0.335 1.000 0.333 CA 1.197 6 residues pruned to eliminate duplicates Z: 6 10.471 2.012 0.742 0.409 1.000 0.600 CA 1.469 Z: 6 8.268 1.851 0.954 0.399 0.800 0.200 C 1.422 6 residues pruned to eliminate duplicates Z: 50 50.383 2.331 0.992 0.542 0.939 0.694 CB 1.585 51 residues pruned to eliminate duplicates Z: 6 10.282 2.138 0.779 0.391 1.000 0.600 CB 1.357 Z: 7 6.196 1.929 0.506 0.449 0.833 0.500 CB 1.101 Z: 7 5.237 1.502 1.711 0.326 0.667 0.333 CA 0.954 Z: 9 12.986 1.746 0.721 0.567 1.000 0.750 N 1.432 7 residues pruned to eliminate duplicates Z: 6 10.445 1.639 1.468 0.388 1.000 0.600 C 1.300 4 residues pruned to eliminate duplicates Z: 6 4.749 1.626 0.466 0.430 0.800 0.400 CB 1.198 Z: 7 4.325 1.205 0.806 0.444 0.833 0.167 O 1.031 Z: 7 5.597 1.666 0.777 0.406 0.667 0.667 CB 1.278 14 residues pruned to eliminate duplicates Z: 81 51.471 2.230 0.910 0.487 0.875 0.588 CB 1.565 111 residues pruned to eliminate duplicates Z: 37 28.530 2.210 0.790 0.342 0.833 0.417 CB 1.712 37 residues pruned to eliminate duplicates Z: 84 55.485 2.263 0.965 0.460 0.880 0.566 CB 1.622 84 residues pruned to eliminate duplicates Z: 78 60.487 2.305 1.003 0.503 0.909 0.636 CB 1.637 78 residues pruned to eliminate duplicates Z: 6 5.741 1.871 0.634 0.367 1.000 0.600 CA 0.968 Z: 7 11.878 2.086 1.006 0.465 0.833 0.667 CA 1.441 4 residues pruned to eliminate duplicates Z: 6 7.857 2.105 1.092 0.453 0.800 0.600 CA 1.047 5 residues pruned to eliminate duplicates Z: 7 9.995 1.829 0.766 0.804 1.000 0.833 CA 0.969 7 residues pruned to eliminate duplicates Z: 8 6.732 1.957 0.367 0.485 0.857 0.857 CA 1.126 7 residues pruned to eliminate duplicates Z: 8 12.852 2.018 0.462 0.642 1.000 0.714 CA 1.441 8 residues pruned to eliminate duplicates Z: 8 9.277 1.779 0.214 0.581 1.000 0.714 N 1.503 Z: 6 5.474 1.745 0.648 0.335 0.800 0.200 C 1.274 Z: 7 3.395 1.316 0.191 0.526 1.000 0.333 N 0.862 5 residues pruned to eliminate duplicates Z: 6 11.008 1.862 0.681 0.521 1.000 0.600 CB 1.541 8 residues pruned to eliminate duplicates Z: 6 5.211 1.581 1.018 0.311 1.000 0.600 CA 0.901 Z: 13 18.235 1.856 0.633 0.738 1.000 0.667 CB 1.403 4 residues pruned to eliminate duplicates Z: 11 21.489 1.906 0.878 0.811 1.000 0.600 CA 1.448 11 residues pruned to eliminate duplicates Z: 12 14.011 1.683 0.772 0.823 0.909 0.636 CA 1.178 12 residues pruned to eliminate duplicates Z: 54 44.025 2.252 0.860 0.505 0.925 0.585 CB 1.554 69 residues pruned to eliminate duplicates Z: 83 58.434 2.252 0.941 0.535 0.939 0.573 CB 1.519 83 residues pruned to eliminate duplicates Z: 40 28.448 2.155 0.753 0.471 0.846 0.538 CB 1.468 40 residues pruned to eliminate duplicates Z: 30 34.543 2.167 0.957 0.558 0.966 0.690 CB 1.481 30 residues pruned to eliminate duplicates Z: 57 43.280 2.202 0.973 0.476 0.911 0.589 CB 1.498 57 residues pruned to eliminate duplicates Z: 31 28.116 2.109 0.723 0.550 0.933 0.667 CB 1.441 31 residues pruned to eliminate duplicates Z: 29 31.309 2.175 0.914 0.589 0.929 0.714 CB 1.406 135 residues left after pruning, divided into chains as follows: A: 7 B: 91 C: 13 D: 11 E: 13 CC for partial structure against native data = 39.25 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.291, Contrast = 0.426, Connect. = 0.692 for dens.mod. cycle 1 = 0.290, Contrast = 0.491, Connect. = 0.722 for dens.mod. cycle 2 = 0.290, Contrast = 0.576, Connect. = 0.757 for dens.mod. cycle 3 = 0.290, Contrast = 0.588, Connect. = 0.762 for dens.mod. cycle 4 = 0.290, Contrast = 0.598, Connect. = 0.767 for dens.mod. cycle 5 = 0.290, Contrast = 0.602, Connect. = 0.770 for dens.mod. cycle 6 = 0.290, Contrast = 0.607, Connect. = 0.773 for dens.mod. cycle 7 = 0.290, Contrast = 0.609, Connect. = 0.774 for dens.mod. cycle 8 = 0.290, Contrast = 0.611, Connect. = 0.776 for dens.mod. cycle 9 = 0.290, Contrast = 0.612, Connect. = 0.776 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.23 - 3.31 - 2.88 - 2.61 - 2.42 - 2.27 - 2.15 - 2.06 - 1.97 - 1.91 0.663 0.630 0.606 0.662 0.673 0.713 0.746 0.747 0.692 0.636 0.905 0.905 0.837 0.838 0.827 0.863 0.905 0.911 0.857 0.780 N 1795 1831 1789 1773 1777 1840 1861 1676 2023 1556 Estimated mean FOM = 0.677 Pseudo-free CC = 72.17 % Best trace (cycle 4 with CC 39.25%) was saved as ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.4 - FFTs and peak-searches 5.7 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 497.0 - Tripeptide search 3956.4 - Chain tracing 0.0 - NCS analysis 5.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:47:02 Total time: 4467.78 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 74.8 Used memory is bytes: 10434712