++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2014/4 + + Copyright (c) George M. Sheldrick 2001-14 + + Started at 02:49:53 on 20 Feb 2015 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: G.M. Sheldrick (2010), "Experimental phasing with SHELXC/D/E: combining chain tracing with density modification", Acta Cryst. D66, 479-485 (Open Access) if SHELXE proves useful. Command line parameters: shelxe-input.pda -a15 -q -s0.4075 -o -n -t4 -e1.0 -l5 -x Cell and symmetry from shelxe-input.pda Phases calculated using atoms from shelxe-input.pda Native data from shelxe-input.hkl Pruned PDB fragment output to shelxe-input.pdo Listing output to shelxe-input.lst Phases output to shelxe-input.phs Poly-Ala trace output to shelxe-input.pdb Summary of parameters to be employed: -a 15 global autotracing cycles -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 -e 1.000 high resolution limit for data extrapolation -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 -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 5 space for 5000000 reflections -L 6 minimum number of residues per chain (if more than 3 chains) -m 20 cycles of density modification -G 0.700 FOM threshold for initial tripeptides and chain extension -n unset do not apply NCS in autotracing -o omit residues from fragment to optimize CC -q alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.407 solvent fraction -t 4.00 time factor for peptide searches (increase if difficult) -u 500 MB allocatable memory for fragment optimization -U 0.00 abort if less than this % of fragment CA retained within 0.7A -v 0.000 density sharpening factor -w 0.200 weight for experimental phases after cycle 1 -x 2 read name.ent, generate phase and trace diagnostics -y 1.80 highest resolution in Ang. for starting phases from model -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 118502 Reflections read from file shelxe-input.hkl 118502 Unique data, highest resolution = 0.620 Angstroms Anisotropic scaling: intensities multiplied by 0.000044h^2 -0.000049k^2 +0.000035l^2 +0.000000kl +0.000000hl +0.000000hk 618 Reflections with d > 0.820 and 0 in range 0.820 > d > 0.820 added 997 Atoms read from PDB format file shelxe-input.ent Fourier grid = 256 x 256 x 51 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 88 Extra Fourier layers will be generated <|E^2-1|> = 0.685 227 Atoms read from PDB format file shelxe-input.pda 0 NCS groups defined in .pda input file 19 Residue blocks eliminated out of 46, increasing CC from 4.42 to 9.13% 27 residues written to shelxe-input.pdo Overall CC between native Eobs and Ecalc (from fragment) = 9.19% Statistics for fragment phases: 0.003 / 0.025 0.360 / 0.584 MPE 89.7 / 87.8 wMPE 88.5 / 84.9 Starting from fragment phases truncated to 1.800A 0.003 / 0.025 0.360 / 0.584 MPE 89.7 / 87.8 wMPE 88.5 / 84.9 = 0.017 for fragment phases 0.001 / 0.021 0.058 / 0.178 MPE 89.9 / 88.2 wMPE 89.7 / 87.5 = 0.058, Contrast = 0.147, Connect. = 0.826 for dens.mod. cycle 1 0.000 / 0.013 0.075 / 0.215 MPE 90.0 / 88.9 wMPE 89.8 / 88.0 = 0.075, Contrast = 0.147, Connect. = 0.796 for dens.mod. cycle 2 -0.001 / 0.007 0.093 / 0.256 MPE 90.1 / 89.4 wMPE 89.9 / 88.4 = 0.093, Contrast = 0.169, Connect. = 0.806 for dens.mod. cycle 3 0.000 / 0.008 0.110 / 0.301 MPE 90.0 / 89.3 wMPE 89.8 / 88.4 = 0.110, Contrast = 0.171, Connect. = 0.804 for dens.mod. cycle 4 0.000 / 0.000 0.132 / 0.358 MPE 90.0 / 90.0 wMPE 89.8 / 88.6 = 0.132, Contrast = 0.162, Connect. = 0.797 for dens.mod. cycle 5 0.002 / 0.013 0.160 / 0.415 MPE 89.8 / 88.8 wMPE 89.8 / 89.0 = 0.160, Contrast = 0.147, Connect. = 0.786 for dens.mod. cycle 6 0.000 / 0.019 0.192 / 0.461 MPE 89.9 / 88.3 wMPE 89.8 / 88.7 = 0.192, Contrast = 0.131, Connect. = 0.770 for dens.mod. cycle 7 0.000 / 0.019 0.218 / 0.478 MPE 89.9 / 88.3 wMPE 89.7 / 88.5 = 0.218, Contrast = 0.120, Connect. = 0.751 for dens.mod. cycle 8 0.002 / 0.009 0.238 / 0.485 MPE 89.9 / 89.1 wMPE 89.7 / 89.0 = 0.238, Contrast = 0.120, Connect. = 0.744 for dens.mod. cycle 9 0.002 / 0.013 0.254 / 0.486 MPE 89.8 / 88.8 wMPE 89.7 / 88.9 = 0.254, Contrast = 0.123, Connect. = 0.741 for dens.mod. cycle 10 0.002 / 0.011 0.270 / 0.487 MPE 89.9 / 89.0 wMPE 89.7 / 88.7 = 0.270, Contrast = 0.126, Connect. = 0.739 for dens.mod. cycle 11 0.002 / 0.011 0.280 / 0.480 MPE 89.8 / 89.0 wMPE 89.7 / 88.4 = 0.280, Contrast = 0.129, Connect. = 0.736 for dens.mod. cycle 12 0.002 / 0.013 0.287 / 0.471 MPE 89.8 / 88.9 wMPE 89.7 / 88.2 = 0.287, Contrast = 0.132, Connect. = 0.736 for dens.mod. cycle 13 0.002 / 0.017 0.292 / 0.463 MPE 89.8 / 88.5 wMPE 89.7 / 88.2 = 0.292, Contrast = 0.137, Connect. = 0.738 for dens.mod. cycle 14 0.003 / 0.017 0.297 / 0.458 MPE 89.8 / 88.5 wMPE 89.7 / 88.2 = 0.297, Contrast = 0.141, Connect. = 0.741 for dens.mod. cycle 15 0.003 / 0.017 0.299 / 0.450 MPE 89.7 / 88.5 wMPE 89.7 / 88.4 = 0.299, Contrast = 0.145, Connect. = 0.742 for dens.mod. cycle 16 0.003 / 0.016 0.300 / 0.442 MPE 89.8 / 88.5 wMPE 89.7 / 88.5 = 0.300, Contrast = 0.150, Connect. = 0.745 for dens.mod. cycle 17 0.003 / 0.013 0.300 / 0.437 MPE 89.8 / 88.8 wMPE 89.7 / 88.6 = 0.300, Contrast = 0.154, Connect. = 0.748 for dens.mod. cycle 18 0.003 / 0.016 0.300 / 0.433 MPE 89.8 / 88.6 wMPE 89.7 / 88.6 = 0.300, Contrast = 0.158, Connect. = 0.751 for dens.mod. cycle 19 0.004 / 0.016 0.300 / 0.430 MPE 89.7 / 88.5 wMPE 89.7 / 88.7 = 0.300, Contrast = 0.161, Connect. = 0.753 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.000 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1113 peaks > 0.5 sigma used to seed fragment search 5 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) 8 1.520 1.107 -0.303 0.784 1.000 0.857 O 0.580 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 12.891 2.336 A: 9 7.362 1.464 0.381 0.624 1.000 0.750 CA 1.145 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 14.453 2.423 131 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) 6 1.181 1.332 0.242 0.298 1.000 0.800 CB 0.400 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.320 B: 6 2.477 1.062 0.219 0.642 1.000 0.800 C 0.749 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 96.000 9.766 2.305 C: 6 3.252 1.437 0.383 0.475 0.800 0.600 CB 0.939 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.253 6 1.297 1.298 -0.132 0.284 0.800 0.400 O 0.822 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.425 D: 8 2.682 1.206 0.295 0.373 1.000 0.571 CB 0.744 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 12.891 2.170 6 1.739 1.041 -0.123 0.629 1.000 0.800 CA 0.754 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.249 E: 6 2.504 1.417 -0.084 0.366 1.000 1.000 C 0.996 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.466 F: 9 2.254 1.194 0.612 0.272 0.875 0.375 CB 0.613 0.00 0.00 0.00 0.00 2.70 0.00 0.00 0.00 0.00 97.297 14.453 2.246 G: 6 2.590 1.226 0.494 0.374 0.800 0.600 N 0.904 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.218 H: 7 2.743 1.328 0.384 0.618 1.000 0.667 C 0.545 0.00 0.00 0.00 0.00 0.00 3.45 0.00 0.00 0.00 96.552 11.328 1.951 I: 6 3.643 1.300 0.715 0.299 1.000 0.800 CB 0.914 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.296 J: 6 3.499 1.250 0.103 0.617 1.000 0.800 CA 1.016 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 4.00 92.000 9.766 2.144 Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 0.00 99.138 45.312 2.241 0.0% of CA within 1.0A, 0.0% within 0.5A and 45.3% incorrect CA 28 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 6 22.2% starting CA preserved within 1.0A, 22.2% / 0.7A and 18.5% / 0.5A CC for partial structure against native data = 2.07 % Phases from trace: 0.001 / 0.007 0.295 / 0.578 MPE 89.9 / 89.4 wMPE 89.5 / 87.9 Combined phases: 0.002 / 0.018 0.372 / 0.576 MPE 89.9 / 88.4 wMPE 89.8 / 88.9 ------------------------------------------------------------------------------ Global autotracing cycle 2 0.002 / 0.018 0.372 / 0.576 MPE 89.9 / 88.4 wMPE 89.8 / 88.9 = 0.372 for fragment phases 0.002 / 0.012 0.300 / 0.417 MPE 89.9 / 88.9 wMPE 89.9 / 88.2 = 0.300, Contrast = 0.228, Connect. = 0.675 for dens.mod. cycle 1 0.002 / 0.008 0.300 / 0.442 MPE 89.9 / 89.3 wMPE 89.9 / 88.1 = 0.300, Contrast = 0.263, Connect. = 0.708 for dens.mod. cycle 2 0.001 / 0.013 0.300 / 0.447 MPE 90.0 / 88.8 wMPE 89.9 / 88.1 = 0.300, Contrast = 0.262, Connect. = 0.726 for dens.mod. cycle 3 0.000 / 0.009 0.300 / 0.448 MPE 90.0 / 89.2 wMPE 89.9 / 88.2 = 0.300, Contrast = 0.257, Connect. = 0.734 for dens.mod. cycle 4 0.001 / 0.019 0.300 / 0.446 MPE 89.9 / 88.3 wMPE 90.0 / 88.4 = 0.300, Contrast = 0.252, Connect. = 0.740 for dens.mod. cycle 5 0.000 / 0.007 0.300 / 0.443 MPE 89.9 / 89.3 wMPE 90.0 / 89.8 = 0.300, Contrast = 0.248, Connect. = 0.744 for dens.mod. cycle 6 -0.001 / 0.020 0.300 / 0.440 MPE 90.0 / 88.2 wMPE 90.0 / 88.4 = 0.300, Contrast = 0.245, Connect. = 0.747 for dens.mod. cycle 7 0.001 / 0.007 0.300 / 0.436 MPE 89.9 / 89.3 wMPE 90.0 / 89.8 = 0.300, Contrast = 0.244, Connect. = 0.750 for dens.mod. cycle 8 0.001 / 0.007 0.300 / 0.433 MPE 89.9 / 89.4 wMPE 90.0 / 89.8 = 0.300, Contrast = 0.242, Connect. = 0.753 for dens.mod. cycle 9 0.001 / 0.006 0.300 / 0.429 MPE 89.9 / 89.4 wMPE 90.0 / 89.7 = 0.300, Contrast = 0.241, Connect. = 0.755 for dens.mod. cycle 10 0.001 / 0.007 0.300 / 0.427 MPE 89.9 / 89.4 wMPE 89.9 / 89.7 = 0.300, Contrast = 0.241, Connect. = 0.757 for dens.mod. cycle 11 0.001 / 0.010 0.300 / 0.424 MPE 89.9 / 89.1 wMPE 89.9 / 89.7 = 0.300, Contrast = 0.240, Connect. = 0.758 for dens.mod. cycle 12 0.001 / 0.010 0.300 / 0.422 MPE 89.9 / 89.1 wMPE 89.9 / 89.6 = 0.300, Contrast = 0.240, Connect. = 0.760 for dens.mod. cycle 13 0.000 / 0.007 0.300 / 0.420 MPE 89.9 / 89.4 wMPE 89.9 / 89.6 = 0.300, Contrast = 0.240, Connect. = 0.761 for dens.mod. cycle 14 0.000 / 0.010 0.300 / 0.419 MPE 89.9 / 89.1 wMPE 89.9 / 89.5 = 0.300, Contrast = 0.240, Connect. = 0.762 for dens.mod. cycle 15 0.000 / 0.007 0.300 / 0.417 MPE 90.0 / 89.4 wMPE 89.9 / 89.6 = 0.300, Contrast = 0.240, Connect. = 0.763 for dens.mod. cycle 16 0.000 / 0.006 0.300 / 0.416 MPE 90.0 / 89.4 wMPE 89.9 / 89.5 = 0.300, Contrast = 0.240, Connect. = 0.765 for dens.mod. cycle 17 0.000 / 0.004 0.300 / 0.414 MPE 90.0 / 89.7 wMPE 89.9 / 89.5 = 0.300, Contrast = 0.240, Connect. = 0.765 for dens.mod. cycle 18 0.000 / 0.005 0.300 / 0.413 MPE 90.0 / 89.6 wMPE 89.9 / 89.5 = 0.300, Contrast = 0.240, Connect. = 0.766 for dens.mod. cycle 19 0.000 / 0.003 0.300 / 0.413 MPE 90.0 / 89.8 wMPE 89.9 / 89.6 = 0.300, Contrast = 0.240, Connect. = 0.767 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy= 0.000 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1082 peaks > 0.5 sigma used to seed fragment search 8 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 8 12.717 2.230 -0.144 0.784 1.000 1.000 CA 1.962 0.00 0.00 3.03 0.00 0.00 0.00 3.03 0.00 3.03 90.909 12.891 1.915 B: 7 2.035 1.254 0.034 0.750 1.000 0.833 CA 0.512 0.00 0.00 0.00 0.00 0.00 0.00 3.45 0.00 0.00 96.552 11.328 2.354 109 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 10 9.100 2.252 0.210 0.407 0.889 0.444 C 1.382 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 16.016 2.353 D: 7 2.349 1.422 0.827 0.308 0.500 0.333 O 0.913 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.349 E: 7 2.169 1.416 0.422 0.245 0.667 0.500 CB 0.885 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.455 F: 7 2.052 1.426 0.120 0.273 0.667 0.333 C 1.018 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.358 6 1.451 1.221 -0.095 0.563 0.800 0.400 CB 0.690 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.209 G: 8 3.332 1.331 0.432 0.171 0.857 0.571 CB 1.149 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 12.891 2.295 Using tripeptides from previous cycle as seeds H: 8 12.336 2.327 0.452 0.308 0.857 0.714 C 1.994 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.03 0.00 96.970 12.891 2.209 Global chain diagnostics: 0.00 0.00 0.93 0.00 0.00 0.00 0.93 0.93 0.93 96.262 41.797 2.174 3.1% of CA within 1.0A, 1.6% within 0.5A and 34.4% incorrect CA 26 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 8 22.2% starting CA preserved within 1.0A, 22.2% / 0.7A and 11.1% / 0.5A CC for partial structure against native data = 1.67 % Phases from trace: 0.001 / 0.017 0.280 / 0.554 MPE 89.9 / 88.5 wMPE 89.6 / 88.0 Combined phases: 0.001 / 0.014 0.384 / 0.586 MPE 89.9 / 88.7 wMPE 89.7 / 88.4 ------------------------------------------------------------------------------ Global autotracing cycle 3 0.001 / 0.014 0.384 / 0.586 MPE 89.9 / 88.7 wMPE 89.7 / 88.4 = 0.384 for fragment phases 0.002 / 0.010 0.300 / 0.405 MPE 89.9 / 89.1 wMPE 89.8 / 88.6 = 0.300, Contrast = 0.271, Connect. = 0.676 for dens.mod. cycle 1 0.002 / 0.009 0.300 / 0.431 MPE 89.8 / 89.2 wMPE 89.8 / 88.6 = 0.300, Contrast = 0.312, Connect. = 0.716 for dens.mod. cycle 2 0.002 / 0.011 0.300 / 0.436 MPE 89.8 / 89.0 wMPE 89.8 / 88.7 = 0.300, Contrast = 0.308, Connect. = 0.734 for dens.mod. cycle 3 0.001 / 0.015 0.300 / 0.437 MPE 89.9 / 88.6 wMPE 89.8 / 89.1 = 0.300, Contrast = 0.300, Connect. = 0.742 for dens.mod. cycle 4 0.001 / 0.015 0.300 / 0.435 MPE 89.9 / 88.7 wMPE 89.8 / 89.0 = 0.300, Contrast = 0.293, Connect. = 0.748 for dens.mod. cycle 5 0.001 / 0.012 0.300 / 0.433 MPE 89.9 / 88.9 wMPE 89.8 / 89.2 = 0.300, Contrast = 0.287, Connect. = 0.752 for dens.mod. cycle 6 0.001 / 0.011 0.300 / 0.429 MPE 89.9 / 89.0 wMPE 89.8 / 89.0 = 0.300, Contrast = 0.283, Connect. = 0.756 for dens.mod. cycle 7 0.001 / 0.007 0.300 / 0.427 MPE 89.9 / 89.4 wMPE 89.8 / 89.2 = 0.300, Contrast = 0.280, Connect. = 0.758 for dens.mod. cycle 8 0.002 / 0.011 0.300 / 0.424 MPE 89.9 / 89.0 wMPE 89.8 / 89.1 = 0.300, Contrast = 0.277, Connect. = 0.761 for dens.mod. cycle 9 0.002 / 0.009 0.300 / 0.421 MPE 89.9 / 89.2 wMPE 89.8 / 89.2 = 0.300, Contrast = 0.275, Connect. = 0.763 for dens.mod. cycle 10 0.002 / 0.010 0.300 / 0.420 MPE 89.8 / 89.1 wMPE 89.8 / 89.1 = 0.300, Contrast = 0.273, Connect. = 0.764 for dens.mod. cycle 11 0.002 / 0.007 0.300 / 0.417 MPE 89.9 / 89.4 wMPE 89.8 / 89.2 = 0.300, Contrast = 0.272, Connect. = 0.766 for dens.mod. cycle 12 0.002 / 0.006 0.300 / 0.416 MPE 89.9 / 89.5 wMPE 89.8 / 89.2 = 0.300, Contrast = 0.271, Connect. = 0.767 for dens.mod. cycle 13 0.002 / 0.005 0.300 / 0.414 MPE 89.9 / 89.6 wMPE 89.8 / 89.2 = 0.300, Contrast = 0.270, Connect. = 0.768 for dens.mod. cycle 14 0.002 / 0.004 0.300 / 0.413 MPE 89.9 / 89.7 wMPE 89.8 / 89.1 = 0.300, Contrast = 0.269, Connect. = 0.769 for dens.mod. cycle 15 0.002 / 0.008 0.300 / 0.412 MPE 89.8 / 89.3 wMPE 89.8 / 89.1 = 0.300, Contrast = 0.269, Connect. = 0.769 for dens.mod. cycle 16 0.002 / 0.006 0.300 / 0.411 MPE 89.9 / 89.4 wMPE 89.8 / 89.1 = 0.300, Contrast = 0.268, Connect. = 0.770 for dens.mod. cycle 17 0.002 / 0.008 0.300 / 0.410 MPE 89.8 / 89.3 wMPE 89.8 / 89.0 = 0.300, Contrast = 0.268, Connect. = 0.770 for dens.mod. cycle 18 0.002 / 0.009 0.300 / 0.409 MPE 89.8 / 89.2 wMPE 89.8 / 89.0 = 0.300, Contrast = 0.268, Connect. = 0.771 for dens.mod. cycle 19 0.002 / 0.011 0.300 / 0.409 MPE 89.8 / 89.0 wMPE 89.8 / 89.0 = 0.300, Contrast = 0.267, Connect. = 0.771 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy=-0.500 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1072 peaks > 0.5 sigma used to seed fragment search 6 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 14 10.970 2.194 -0.168 0.623 0.846 0.615 C 1.754 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.51 1.75 94.737 22.266 2.125 7 1.395 0.958 0.160 0.748 0.833 0.833 CA 0.493 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.394 124 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 11 3.536 1.361 0.195 0.385 0.900 0.600 CB 0.862 0.00 0.00 0.00 0.00 2.22 2.22 0.00 0.00 0.00 95.556 17.578 2.082 6 1.936 1.499 0.035 0.295 1.000 0.600 CB 0.701 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.485 C: 13 3.604 1.336 0.134 0.256 0.750 0.583 N 1.211 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 20.703 2.154 D: 6 2.224 1.456 -0.244 0.730 1.000 0.800 N 0.735 0.00 0.00 0.00 0.00 0.00 0.00 4.00 8.00 0.00 88.000 9.766 1.979 6 1.603 1.256 0.447 0.298 1.000 0.800 CB 0.494 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.269 6 1.462 1.302 0.222 0.391 0.800 0.400 CB 0.576 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.299 E: 7 2.750 1.283 -0.040 0.331 1.000 0.333 CA 1.096 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.469 6 1.878 1.299 0.121 0.397 0.800 0.600 CB 0.804 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.484 6 1.754 1.410 -0.453 0.513 1.000 0.600 C 1.005 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.029 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.81 0.81 0.00 1.63 0.81 95.935 48.047 2.092 3.1% of CA within 1.0A, 0.0% within 0.5A and 31.2% incorrect CA 30 residues left after pruning, divided into chains as follows: A: 14 B: 9 C: 7 18.5% starting CA preserved within 1.0A, 18.5% / 0.7A and 11.1% / 0.5A CC for partial structure against native data = 1.94 % Phases from trace: 0.003 /-0.011 0.285 / 0.570 MPE 89.7 / 91.0 wMPE 89.8 / 91.0 Combined phases: 0.002 / 0.019 0.377 / 0.586 MPE 89.8 / 88.3 wMPE 89.8 / 88.5 ------------------------------------------------------------------------------ Global autotracing cycle 4 0.002 / 0.019 0.377 / 0.586 MPE 89.8 / 88.3 wMPE 89.8 / 88.5 = 0.377 for fragment phases 0.001 /-0.002 0.300 / 0.406 MPE 89.9 / 90.2 wMPE 89.8 / 90.6 = 0.300, Contrast = 0.257, Connect. = 0.683 for dens.mod. cycle 1 0.002 /-0.002 0.300 / 0.429 MPE 89.9 / 90.2 wMPE 89.8 / 90.4 = 0.300, Contrast = 0.304, Connect. = 0.714 for dens.mod. cycle 2 0.002 / 0.005 0.300 / 0.432 MPE 89.8 / 89.6 wMPE 89.8 / 90.1 = 0.300, Contrast = 0.308, Connect. = 0.733 for dens.mod. cycle 3 0.003 / 0.014 0.300 / 0.434 MPE 89.8 / 88.7 wMPE 89.8 / 90.0 = 0.300, Contrast = 0.305, Connect. = 0.742 for dens.mod. cycle 4 0.003 / 0.012 0.300 / 0.433 MPE 89.8 / 88.9 wMPE 89.8 / 89.9 = 0.300, Contrast = 0.301, Connect. = 0.749 for dens.mod. cycle 5 0.002 / 0.008 0.300 / 0.432 MPE 89.9 / 89.3 wMPE 89.8 / 89.0 = 0.300, Contrast = 0.298, Connect. = 0.753 for dens.mod. cycle 6 0.002 / 0.008 0.300 / 0.430 MPE 89.9 / 89.3 wMPE 89.8 / 88.9 = 0.300, Contrast = 0.295, Connect. = 0.757 for dens.mod. cycle 7 0.002 / 0.010 0.300 / 0.427 MPE 89.9 / 89.1 wMPE 89.8 / 88.7 = 0.300, Contrast = 0.293, Connect. = 0.760 for dens.mod. cycle 8 0.001 / 0.007 0.300 / 0.424 MPE 89.9 / 89.4 wMPE 89.8 / 88.7 = 0.300, Contrast = 0.292, Connect. = 0.763 for dens.mod. cycle 9 0.001 / 0.012 0.300 / 0.422 MPE 89.9 / 88.9 wMPE 89.8 / 88.5 = 0.300, Contrast = 0.290, Connect. = 0.765 for dens.mod. cycle 10 0.001 / 0.005 0.300 / 0.420 MPE 90.0 / 89.6 wMPE 89.8 / 88.6 = 0.300, Contrast = 0.289, Connect. = 0.766 for dens.mod. cycle 11 0.001 / 0.010 0.300 / 0.418 MPE 89.9 / 89.1 wMPE 89.8 / 88.5 = 0.300, Contrast = 0.288, Connect. = 0.768 for dens.mod. cycle 12 0.001 / 0.007 0.300 / 0.416 MPE 90.0 / 89.3 wMPE 89.8 / 88.6 = 0.300, Contrast = 0.287, Connect. = 0.769 for dens.mod. cycle 13 0.001 / 0.018 0.300 / 0.415 MPE 89.9 / 88.4 wMPE 89.8 / 88.4 = 0.300, Contrast = 0.286, Connect. = 0.770 for dens.mod. cycle 14 0.001 / 0.012 0.300 / 0.414 MPE 89.9 / 88.9 wMPE 89.8 / 88.6 = 0.300, Contrast = 0.286, Connect. = 0.771 for dens.mod. cycle 15 0.001 / 0.017 0.300 / 0.413 MPE 89.9 / 88.5 wMPE 89.8 / 88.4 = 0.300, Contrast = 0.285, Connect. = 0.771 for dens.mod. cycle 16 0.001 / 0.013 0.300 / 0.412 MPE 89.9 / 88.8 wMPE 89.9 / 88.5 = 0.300, Contrast = 0.285, Connect. = 0.772 for dens.mod. cycle 17 0.001 / 0.017 0.300 / 0.412 MPE 89.9 / 88.5 wMPE 89.9 / 88.4 = 0.300, Contrast = 0.284, Connect. = 0.773 for dens.mod. cycle 18 0.001 / 0.015 0.300 / 0.411 MPE 89.9 / 88.7 wMPE 89.9 / 88.5 = 0.300, Contrast = 0.284, Connect. = 0.773 for dens.mod. cycle 19 0.001 / 0.018 0.300 / 0.411 MPE 89.9 / 88.4 wMPE 89.9 / 88.4 = 0.300, Contrast = 0.284, Connect. = 0.774 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy= 0.000 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1076 peaks > 0.5 sigma used to seed fragment search 7 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 19 20.820 2.417 0.122 0.461 0.889 0.556 CB 2.119 0.00 0.00 0.00 1.30 0.00 1.30 0.00 0.00 1.30 96.104 30.078 2.186 101 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 6 5.284 2.114 -0.191 0.513 1.000 0.800 C 1.364 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 96.000 9.766 2.272 7 1.901 1.104 -0.022 0.634 1.000 0.667 N 0.634 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.492 C: 6 2.040 1.266 0.370 0.346 0.800 0.600 N 0.777 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.490 D: 6 2.568 1.448 -0.028 0.471 0.800 0.800 CB 1.051 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.453 6 0.798 1.076 -0.109 0.490 0.800 0.600 CB 0.470 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.00 0.00 92.000 9.766 2.316 E: 10 2.722 1.276 0.301 0.369 0.889 0.444 CB 0.708 0.00 0.00 0.00 0.00 0.00 2.44 2.44 0.00 0.00 95.122 16.016 2.106 6 1.558 1.012 0.042 0.654 1.000 0.800 O 0.573 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.343 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.79 0.00 1.57 0.79 0.79 0.79 95.276 49.609 2.169 4.7% of CA within 1.0A, 1.6% within 0.5A and 39.1% incorrect CA 31 residues left after pruning, divided into chains as follows: A: 18 B: 6 C: 7 25.9% starting CA preserved within 1.0A, 22.2% / 0.7A and 14.8% / 0.5A CC for partial structure against native data = 1.85 % Phases from trace: 0.000 / 0.022 0.283 / 0.567 MPE 90.0 / 88.1 wMPE 89.8 / 88.5 Combined phases: 0.000 / 0.015 0.390 / 0.596 MPE 90.0 / 88.7 wMPE 89.7 / 87.5 ------------------------------------------------------------------------------ Global autotracing cycle 5 0.000 / 0.015 0.390 / 0.596 MPE 90.0 / 88.7 wMPE 89.7 / 87.5 = 0.390 for fragment phases 0.000 / 0.015 0.300 / 0.398 MPE 89.9 / 88.6 wMPE 89.7 / 87.4 = 0.300, Contrast = 0.271, Connect. = 0.691 for dens.mod. cycle 1 0.002 / 0.001 0.300 / 0.425 MPE 89.8 / 89.9 wMPE 89.7 / 90.4 = 0.300, Contrast = 0.323, Connect. = 0.720 for dens.mod. cycle 2 0.003 / 0.003 0.300 / 0.431 MPE 89.8 / 89.7 wMPE 89.6 / 90.3 = 0.300, Contrast = 0.326, Connect. = 0.738 for dens.mod. cycle 3 0.002 / 0.003 0.300 / 0.434 MPE 89.8 / 89.8 wMPE 89.6 / 90.2 = 0.300, Contrast = 0.321, Connect. = 0.746 for dens.mod. cycle 4 0.002 / 0.003 0.300 / 0.434 MPE 89.8 / 89.8 wMPE 89.7 / 90.3 = 0.300, Contrast = 0.316, Connect. = 0.752 for dens.mod. cycle 5 0.002 / 0.002 0.300 / 0.432 MPE 89.8 / 89.8 wMPE 89.7 / 90.3 = 0.300, Contrast = 0.312, Connect. = 0.756 for dens.mod. cycle 6 0.002 / 0.001 0.300 / 0.429 MPE 89.9 / 89.9 wMPE 89.7 / 90.3 = 0.300, Contrast = 0.309, Connect. = 0.760 for dens.mod. cycle 7 0.001 /-0.001 0.300 / 0.426 MPE 89.9 / 90.1 wMPE 89.8 / 90.4 = 0.300, Contrast = 0.306, Connect. = 0.763 for dens.mod. cycle 8 0.001 /-0.002 0.300 / 0.423 MPE 89.9 / 90.1 wMPE 89.8 / 90.4 = 0.300, Contrast = 0.304, Connect. = 0.765 for dens.mod. cycle 9 0.001 / 0.015 0.300 / 0.420 MPE 89.9 / 88.6 wMPE 89.9 / 88.0 = 0.300, Contrast = 0.303, Connect. = 0.767 for dens.mod. cycle 10 0.001 / 0.014 0.300 / 0.418 MPE 89.9 / 88.7 wMPE 89.8 / 87.9 = 0.300, Contrast = 0.301, Connect. = 0.769 for dens.mod. cycle 11 0.001 / 0.013 0.300 / 0.416 MPE 90.0 / 88.8 wMPE 89.8 / 87.8 = 0.300, Contrast = 0.300, Connect. = 0.770 for dens.mod. cycle 12 0.001 / 0.015 0.300 / 0.414 MPE 89.9 / 88.6 wMPE 89.8 / 87.8 = 0.300, Contrast = 0.299, Connect. = 0.771 for dens.mod. cycle 13 0.001 / 0.015 0.300 / 0.413 MPE 89.9 / 88.7 wMPE 89.8 / 87.8 = 0.300, Contrast = 0.298, Connect. = 0.772 for dens.mod. cycle 14 0.001 / 0.015 0.300 / 0.412 MPE 89.9 / 88.7 wMPE 89.8 / 87.7 = 0.300, Contrast = 0.298, Connect. = 0.773 for dens.mod. cycle 15 0.001 / 0.015 0.300 / 0.411 MPE 89.9 / 88.7 wMPE 89.8 / 87.7 = 0.300, Contrast = 0.297, Connect. = 0.774 for dens.mod. cycle 16 0.001 / 0.016 0.300 / 0.410 MPE 89.9 / 88.5 wMPE 89.8 / 87.6 = 0.300, Contrast = 0.296, Connect. = 0.774 for dens.mod. cycle 17 0.001 / 0.017 0.300 / 0.409 MPE 89.9 / 88.5 wMPE 89.8 / 87.6 = 0.300, Contrast = 0.296, Connect. = 0.775 for dens.mod. cycle 18 0.001 / 0.014 0.300 / 0.408 MPE 89.9 / 88.7 wMPE 89.7 / 87.6 = 0.300, Contrast = 0.295, Connect. = 0.775 for dens.mod. cycle 19 0.001 / 0.015 0.300 / 0.408 MPE 89.9 / 88.6 wMPE 89.7 / 87.6 = 0.300, Contrast = 0.295, Connect. = 0.776 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy= 0.000 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1076 peaks > 0.5 sigma used to seed fragment search 9 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 21 29.452 3.021 0.018 0.408 0.900 0.450 CB 2.620 0.00 0.00 0.00 1.18 0.00 1.18 0.00 0.00 1.18 96.471 33.203 2.214 B: 10 2.961 1.058 0.102 0.658 1.000 0.889 CB 0.731 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 16.016 2.487 82 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 7 2.589 1.302 0.054 0.548 1.000 0.667 CB 0.734 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.491 6 1.365 1.217 0.186 0.480 0.800 0.800 CB 0.539 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.433 D: 9 2.830 1.346 -0.077 0.388 0.875 0.500 C 1.036 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 14.453 2.276 E: 7 2.296 1.512 0.053 0.244 1.000 0.833 CB 0.791 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.369 6 1.711 1.223 0.059 0.355 0.800 0.600 N 0.864 ? 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 96.000 9.766 2.245 6 1.177 1.015 0.548 0.293 0.800 0.600 C 0.528 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.499 Using tripeptides from previous cycle as seeds F: 16 10.905 2.019 0.203 0.384 0.867 0.467 CB 1.514 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 98.462 25.391 2.323 Global chain diagnostics: 0.00 0.00 0.00 0.61 0.00 0.61 0.00 0.61 0.61 97.546 63.672 2.262 3.1% of CA within 1.0A, 1.6% within 0.5A and 57.8% incorrect CA 40 residues left after pruning, divided into chains as follows: A: 21 B: 6 C: 13 22.2% starting CA preserved within 1.0A, 18.5% / 0.7A and 14.8% / 0.5A CC for partial structure against native data = 2.70 % Phases from trace: 0.000 / 0.008 0.306 / 0.603 MPE 90.0 / 89.3 wMPE 89.8 / 89.1 Combined phases: -0.003 / 0.000 0.415 / 0.631 MPE 90.2 / 90.0 wMPE 89.9 / 88.4 ------------------------------------------------------------------------------ Global autotracing cycle 6 -0.003 / 0.000 0.415 / 0.631 MPE 90.2 / 90.0 wMPE 89.9 / 88.4 = 0.415 for fragment phases -0.002 / 0.015 0.300 / 0.395 MPE 90.1 / 88.7 wMPE 89.9 / 88.2 = 0.300, Contrast = 0.280, Connect. = 0.698 for dens.mod. cycle 1 -0.001 / 0.020 0.300 / 0.425 MPE 90.1 / 88.2 wMPE 89.9 / 88.0 = 0.300, Contrast = 0.331, Connect. = 0.718 for dens.mod. cycle 2 -0.002 / 0.020 0.300 / 0.432 MPE 90.1 / 88.2 wMPE 89.9 / 87.9 = 0.300, Contrast = 0.335, Connect. = 0.736 for dens.mod. cycle 3 -0.001 / 0.010 0.300 / 0.434 MPE 90.0 / 89.1 wMPE 89.9 / 89.1 = 0.300, Contrast = 0.329, Connect. = 0.745 for dens.mod. cycle 4 0.000 / 0.011 0.300 / 0.433 MPE 90.0 / 89.0 wMPE 89.9 / 88.9 = 0.300, Contrast = 0.324, Connect. = 0.751 for dens.mod. cycle 5 0.000 / 0.018 0.300 / 0.431 MPE 89.9 / 88.4 wMPE 89.9 / 88.6 = 0.300, Contrast = 0.320, Connect. = 0.756 for dens.mod. cycle 6 0.000 / 0.016 0.300 / 0.428 MPE 90.0 / 88.6 wMPE 89.9 / 88.4 = 0.300, Contrast = 0.317, Connect. = 0.760 for dens.mod. cycle 7 0.000 / 0.019 0.300 / 0.426 MPE 90.0 / 88.3 wMPE 89.9 / 88.2 = 0.300, Contrast = 0.314, Connect. = 0.763 for dens.mod. cycle 8 0.000 / 0.023 0.300 / 0.422 MPE 90.0 / 87.9 wMPE 89.9 / 88.1 = 0.300, Contrast = 0.312, Connect. = 0.765 for dens.mod. cycle 9 -0.001 / 0.021 0.300 / 0.420 MPE 90.0 / 88.2 wMPE 89.9 / 88.0 = 0.300, Contrast = 0.311, Connect. = 0.767 for dens.mod. cycle 10 0.001 /-0.001 0.300 / 0.417 MPE 89.9 / 90.1 wMPE 89.9 / 89.9 = 0.300, Contrast = 0.309, Connect. = 0.769 for dens.mod. cycle 11 0.001 /-0.001 0.300 / 0.415 MPE 89.9 / 90.1 wMPE 89.9 / 89.9 = 0.300, Contrast = 0.308, Connect. = 0.770 for dens.mod. cycle 12 0.001 /-0.003 0.300 / 0.414 MPE 89.9 / 90.3 wMPE 89.9 / 89.8 = 0.300, Contrast = 0.306, Connect. = 0.771 for dens.mod. cycle 13 0.001 /-0.004 0.300 / 0.413 MPE 89.9 / 90.4 wMPE 89.9 / 89.9 = 0.300, Contrast = 0.305, Connect. = 0.772 for dens.mod. cycle 14 0.002 /-0.004 0.300 / 0.412 MPE 89.9 / 90.3 wMPE 89.9 / 89.9 = 0.300, Contrast = 0.304, Connect. = 0.773 for dens.mod. cycle 15 0.002 /-0.005 0.300 / 0.411 MPE 89.9 / 90.5 wMPE 89.9 / 89.9 = 0.300, Contrast = 0.304, Connect. = 0.774 for dens.mod. cycle 16 0.002 /-0.005 0.300 / 0.410 MPE 89.9 / 90.4 wMPE 89.9 / 89.9 = 0.300, Contrast = 0.303, Connect. = 0.774 for dens.mod. cycle 17 0.001 /-0.005 0.300 / 0.409 MPE 89.9 / 90.5 wMPE 89.9 / 89.9 = 0.300, Contrast = 0.302, Connect. = 0.775 for dens.mod. cycle 18 0.002 /-0.004 0.300 / 0.409 MPE 89.9 / 90.3 wMPE 89.9 / 89.9 = 0.300, Contrast = 0.302, Connect. = 0.776 for dens.mod. cycle 19 0.002 /-0.005 0.300 / 0.408 MPE 89.9 / 90.5 wMPE 89.9 / 90.0 = 0.300, Contrast = 0.301, Connect. = 0.776 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy=-0.500 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1070 peaks > 0.5 sigma used to seed fragment search 9 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 20 34.891 2.981 0.102 0.563 0.895 0.579 C 2.562 0.00 0.00 0.00 0.00 0.00 0.00 1.23 1.23 2.47 95.062 31.641 2.162 97 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 18 12.743 2.345 0.303 0.319 0.706 0.353 C 1.751 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 28.516 2.274 6 1.580 1.225 -0.016 0.300 0.800 0.400 CA 0.916 ? 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 96.000 9.766 2.263 6 1.571 1.229 0.157 0.231 0.800 0.400 CB 0.845 ? 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 0.00 96.000 9.766 2.288 6 0.963 1.003 0.861 0.299 1.000 0.600 C 0.289 ? 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 96.000 9.766 2.051 7 1.917 1.170 0.053 0.411 0.833 0.500 CB 0.836 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.499 6 1.179 1.243 0.058 0.154 0.800 0.400 CA 0.766 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.207 C: 6 2.299 1.191 0.130 0.404 1.000 0.600 CA 0.845 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.470 D: 9 2.724 1.236 0.705 0.394 0.625 0.375 CA 0.817 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 14.453 2.271 6 1.121 0.957 0.549 0.566 0.800 0.600 O 0.397 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.339 Using tripeptides from previous cycle as seeds E: 8 3.856 1.966 0.029 0.210 0.714 0.714 N 1.420 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 12.891 2.303 Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.57 1.14 97.714 68.359 2.222 3.1% of CA within 1.0A, 0.0% within 0.5A and 54.7% incorrect CA 43 residues left after pruning, divided into chains as follows: A: 20 B: 16 C: 7 22.2% starting CA preserved within 1.0A, 18.5% / 0.7A and 11.1% / 0.5A CC for partial structure against native data = 3.43 % Phases from trace: 0.003 /-0.004 0.325 / 0.619 MPE 89.8 / 90.4 wMPE 89.9 / 91.2 Combined phases: 0.001 / 0.009 0.442 / 0.655 MPE 89.9 / 89.2 wMPE 90.0 / 90.2 ------------------------------------------------------------------------------ Global autotracing cycle 7 0.001 / 0.009 0.442 / 0.655 MPE 89.9 / 89.2 wMPE 90.0 / 90.2 = 0.442 for fragment phases 0.002 /-0.014 0.300 / 0.390 MPE 89.9 / 91.3 wMPE 90.0 / 91.7 = 0.300, Contrast = 0.281, Connect. = 0.700 for dens.mod. cycle 1 0.001 /-0.011 0.300 / 0.424 MPE 89.9 / 91.0 wMPE 90.0 / 91.7 = 0.300, Contrast = 0.330, Connect. = 0.720 for dens.mod. cycle 2 0.001 /-0.009 0.300 / 0.434 MPE 89.9 / 90.8 wMPE 90.0 / 91.7 = 0.300, Contrast = 0.334, Connect. = 0.738 for dens.mod. cycle 3 0.001 /-0.004 0.300 / 0.435 MPE 89.9 / 90.3 wMPE 90.0 / 91.5 = 0.300, Contrast = 0.328, Connect. = 0.746 for dens.mod. cycle 4 0.001 /-0.003 0.300 / 0.433 MPE 90.0 / 90.2 wMPE 90.0 / 91.3 = 0.300, Contrast = 0.323, Connect. = 0.752 for dens.mod. cycle 5 0.002 /-0.012 0.300 / 0.429 MPE 89.9 / 91.1 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.320, Connect. = 0.756 for dens.mod. cycle 6 0.001 /-0.013 0.300 / 0.425 MPE 89.9 / 91.1 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.317, Connect. = 0.760 for dens.mod. cycle 7 0.001 /-0.013 0.300 / 0.421 MPE 89.9 / 91.1 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.315, Connect. = 0.763 for dens.mod. cycle 8 0.001 /-0.015 0.300 / 0.417 MPE 90.0 / 91.3 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.313, Connect. = 0.766 for dens.mod. cycle 9 0.001 /-0.011 0.300 / 0.415 MPE 90.0 / 91.0 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.311, Connect. = 0.768 for dens.mod. cycle 10 0.000 /-0.016 0.300 / 0.412 MPE 90.0 / 91.4 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.309, Connect. = 0.769 for dens.mod. cycle 11 0.000 /-0.014 0.300 / 0.411 MPE 90.0 / 91.2 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.308, Connect. = 0.770 for dens.mod. cycle 12 0.000 /-0.013 0.300 / 0.410 MPE 90.0 / 91.2 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.307, Connect. = 0.772 for dens.mod. cycle 13 -0.001 /-0.017 0.300 / 0.409 MPE 90.1 / 91.6 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.306, Connect. = 0.773 for dens.mod. cycle 14 0.000 /-0.015 0.300 / 0.407 MPE 90.0 / 91.4 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.305, Connect. = 0.773 for dens.mod. cycle 15 0.000 /-0.016 0.300 / 0.407 MPE 90.1 / 91.4 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.304, Connect. = 0.774 for dens.mod. cycle 16 0.000 /-0.015 0.300 / 0.406 MPE 90.0 / 91.3 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.303, Connect. = 0.775 for dens.mod. cycle 17 0.000 /-0.013 0.300 / 0.406 MPE 90.0 / 91.2 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.303, Connect. = 0.775 for dens.mod. cycle 18 0.000 /-0.013 0.300 / 0.405 MPE 90.0 / 91.2 wMPE 90.0 / 90.5 = 0.300, Contrast = 0.302, Connect. = 0.776 for dens.mod. cycle 19 0.000 /-0.012 0.300 / 0.405 MPE 90.0 / 91.1 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.301, Connect. = 0.776 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy=-0.500 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1063 peaks > 0.5 sigma used to seed fragment search 8 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 23 35.009 3.049 0.057 0.479 0.909 0.545 C 2.602 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 1.08 96.774 36.328 2.206 8 1.722 0.998 0.012 0.643 1.000 0.714 CA 0.564 ? 0.00 0.00 0.00 0.00 3.03 0.00 0.00 0.00 0.00 96.970 12.891 2.379 102 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 17 20.076 2.617 0.388 0.362 0.750 0.312 C 2.137 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 26.953 2.279 6 1.475 1.163 0.498 0.308 0.600 0.600 CB 0.781 ? 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 0.00 96.000 9.766 2.261 C: 7 2.087 1.190 0.059 0.381 0.833 0.500 C 0.921 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.45 96.552 11.328 2.205 D: 6 2.463 0.942 0.487 0.524 1.000 0.400 C 0.768 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.241 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.66 98.013 58.984 2.223 3.1% of CA within 1.0A, 0.0% within 0.5A and 46.9% incorrect CA 37 residues left after pruning, divided into chains as follows: A: 21 B: 11 C: 5 22.2% starting CA preserved within 1.0A, 18.5% / 0.7A and 14.8% / 0.5A CC for partial structure against native data = 2.72 % Phases from trace: 0.000 /-0.007 0.308 / 0.604 MPE 90.0 / 90.6 wMPE 89.8 / 89.6 Combined phases: -0.001 / 0.003 0.426 / 0.638 MPE 90.1 / 89.7 wMPE 90.0 / 89.7 ------------------------------------------------------------------------------ Global autotracing cycle 8 -0.001 / 0.003 0.426 / 0.638 MPE 90.1 / 89.7 wMPE 90.0 / 89.7 = 0.426 for fragment phases 0.000 / 0.004 0.300 / 0.386 MPE 90.0 / 89.7 wMPE 90.0 / 89.5 = 0.300, Contrast = 0.293, Connect. = 0.700 for dens.mod. cycle 1 0.001 / 0.010 0.300 / 0.417 MPE 89.9 / 89.1 wMPE 90.0 / 89.3 = 0.300, Contrast = 0.346, Connect. = 0.723 for dens.mod. cycle 2 0.001 / 0.014 0.300 / 0.426 MPE 89.9 / 88.8 wMPE 90.0 / 89.3 = 0.300, Contrast = 0.347, Connect. = 0.741 for dens.mod. cycle 3 0.001 / 0.011 0.300 / 0.428 MPE 90.0 / 89.0 wMPE 90.0 / 89.2 = 0.300, Contrast = 0.340, Connect. = 0.749 for dens.mod. cycle 4 -0.001 / 0.004 0.300 / 0.427 MPE 90.0 / 89.7 wMPE 90.0 / 89.4 = 0.300, Contrast = 0.334, Connect. = 0.754 for dens.mod. cycle 5 0.001 / 0.015 0.300 / 0.424 MPE 89.9 / 88.7 wMPE 90.0 / 88.6 = 0.300, Contrast = 0.329, Connect. = 0.759 for dens.mod. cycle 6 0.000 / 0.010 0.300 / 0.421 MPE 90.0 / 89.1 wMPE 90.0 / 88.6 = 0.300, Contrast = 0.325, Connect. = 0.763 for dens.mod. cycle 7 0.001 / 0.015 0.300 / 0.418 MPE 89.9 / 88.7 wMPE 90.0 / 88.5 = 0.300, Contrast = 0.322, Connect. = 0.765 for dens.mod. cycle 8 0.001 / 0.012 0.300 / 0.415 MPE 90.0 / 88.9 wMPE 90.0 / 88.5 = 0.300, Contrast = 0.319, Connect. = 0.768 for dens.mod. cycle 9 0.001 / 0.014 0.300 / 0.413 MPE 90.0 / 88.8 wMPE 90.0 / 88.4 = 0.300, Contrast = 0.317, Connect. = 0.770 for dens.mod. cycle 10 0.000 / 0.008 0.300 / 0.411 MPE 90.0 / 89.3 wMPE 90.0 / 89.2 = 0.300, Contrast = 0.315, Connect. = 0.771 for dens.mod. cycle 11 0.000 / 0.002 0.300 / 0.410 MPE 90.0 / 89.8 wMPE 90.0 / 89.2 = 0.300, Contrast = 0.313, Connect. = 0.772 for dens.mod. cycle 12 0.000 / 0.007 0.300 / 0.408 MPE 90.0 / 89.4 wMPE 90.0 / 89.2 = 0.300, Contrast = 0.311, Connect. = 0.773 for dens.mod. cycle 13 0.000 / 0.005 0.300 / 0.408 MPE 90.0 / 89.6 wMPE 90.0 / 89.2 = 0.300, Contrast = 0.310, Connect. = 0.774 for dens.mod. cycle 14 0.000 / 0.007 0.300 / 0.406 MPE 90.0 / 89.4 wMPE 90.0 / 89.2 = 0.300, Contrast = 0.309, Connect. = 0.774 for dens.mod. cycle 15 0.000 / 0.006 0.300 / 0.406 MPE 90.0 / 89.4 wMPE 90.0 / 89.2 = 0.300, Contrast = 0.308, Connect. = 0.775 for dens.mod. cycle 16 0.001 /-0.009 0.300 / 0.405 MPE 90.0 / 90.8 wMPE 90.0 / 90.9 = 0.300, Contrast = 0.307, Connect. = 0.775 for dens.mod. cycle 17 0.001 /-0.009 0.300 / 0.404 MPE 90.0 / 90.8 wMPE 90.0 / 90.9 = 0.300, Contrast = 0.306, Connect. = 0.776 for dens.mod. cycle 18 0.001 /-0.007 0.300 / 0.404 MPE 90.0 / 90.7 wMPE 90.0 / 90.8 = 0.300, Contrast = 0.305, Connect. = 0.776 for dens.mod. cycle 19 0.001 /-0.011 0.300 / 0.404 MPE 90.0 / 91.0 wMPE 90.0 / 90.9 = 0.300, Contrast = 0.304, Connect. = 0.777 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy=-0.500 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1065 peaks > 0.5 sigma used to seed fragment search 10 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 22 34.392 3.050 -0.002 0.512 0.905 0.524 C 2.694 0.00 0.00 0.00 0.00 0.00 1.12 0.00 2.25 1.12 95.506 34.766 2.194 B: 7 2.635 1.194 0.321 0.746 0.833 0.833 N 0.657 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.101 75 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 8 9.348 1.788 0.497 0.514 1.000 0.571 CA 1.301 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 12.891 2.281 D: 13 21.086 2.706 0.195 0.545 0.917 0.583 C 1.966 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 20.703 2.277 7 residues pruned to eliminate duplicates E: 7 2.064 1.384 -0.137 0.313 0.833 0.333 CB 1.041 0.00 3.45 0.00 0.00 3.45 0.00 0.00 0.00 0.00 93.103 11.328 2.144 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.65 0.00 1.29 0.65 97.419 60.547 2.210 3.1% of CA within 1.0A, 0.0% within 0.5A and 48.4% incorrect CA 38 residues left after pruning, divided into chains as follows: A: 22 B: 6 C: 10 22.2% starting CA preserved within 1.0A, 14.8% / 0.7A and 11.1% / 0.5A CC for partial structure against native data = 3.04 % Phases from trace: 0.001 / 0.033 0.314 / 0.605 MPE 89.9 / 87.0 wMPE 89.7 / 87.3 Combined phases: 0.000 / 0.023 0.433 / 0.644 MPE 90.0 / 87.9 wMPE 89.9 / 87.7 ------------------------------------------------------------------------------ Global autotracing cycle 9 0.000 / 0.023 0.433 / 0.644 MPE 90.0 / 87.9 wMPE 89.9 / 87.7 = 0.433 for fragment phases 0.000 / 0.016 0.300 / 0.388 MPE 90.0 / 88.6 wMPE 90.0 / 88.0 = 0.300, Contrast = 0.295, Connect. = 0.702 for dens.mod. cycle 1 0.000 / 0.010 0.300 / 0.419 MPE 90.0 / 89.1 wMPE 90.0 / 89.7 = 0.300, Contrast = 0.349, Connect. = 0.724 for dens.mod. cycle 2 0.000 / 0.008 0.300 / 0.428 MPE 90.0 / 89.3 wMPE 90.0 / 89.8 = 0.300, Contrast = 0.351, Connect. = 0.741 for dens.mod. cycle 3 0.000 / 0.017 0.300 / 0.430 MPE 90.0 / 88.5 wMPE 90.0 / 88.4 = 0.300, Contrast = 0.345, Connect. = 0.749 for dens.mod. cycle 4 0.001 / 0.018 0.300 / 0.429 MPE 89.9 / 88.4 wMPE 90.0 / 88.5 = 0.300, Contrast = 0.339, Connect. = 0.755 for dens.mod. cycle 5 0.000 / 0.015 0.300 / 0.426 MPE 90.0 / 88.6 wMPE 90.0 / 88.5 = 0.300, Contrast = 0.335, Connect. = 0.759 for dens.mod. cycle 6 0.000 / 0.017 0.300 / 0.423 MPE 90.0 / 88.5 wMPE 90.0 / 88.6 = 0.300, Contrast = 0.331, Connect. = 0.763 for dens.mod. cycle 7 0.000 /-0.006 0.300 / 0.420 MPE 90.0 / 90.6 wMPE 90.0 / 90.8 = 0.300, Contrast = 0.328, Connect. = 0.766 for dens.mod. cycle 8 0.000 /-0.006 0.300 / 0.417 MPE 90.0 / 90.6 wMPE 90.0 / 90.7 = 0.300, Contrast = 0.325, Connect. = 0.768 for dens.mod. cycle 9 0.000 /-0.008 0.300 / 0.415 MPE 90.0 / 90.7 wMPE 90.0 / 90.7 = 0.300, Contrast = 0.323, Connect. = 0.770 for dens.mod. cycle 10 0.001 /-0.006 0.300 / 0.413 MPE 90.0 / 90.6 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.321, Connect. = 0.772 for dens.mod. cycle 11 0.001 /-0.006 0.300 / 0.411 MPE 90.0 / 90.6 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.319, Connect. = 0.773 for dens.mod. cycle 12 0.000 /-0.009 0.300 / 0.410 MPE 90.0 / 90.8 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.318, Connect. = 0.774 for dens.mod. cycle 13 0.000 /-0.007 0.300 / 0.409 MPE 90.0 / 90.6 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.316, Connect. = 0.775 for dens.mod. cycle 14 0.000 /-0.007 0.300 / 0.408 MPE 90.0 / 90.6 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.315, Connect. = 0.776 for dens.mod. cycle 15 0.000 /-0.009 0.300 / 0.407 MPE 90.0 / 90.8 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.314, Connect. = 0.776 for dens.mod. cycle 16 0.000 /-0.008 0.300 / 0.406 MPE 90.0 / 90.7 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.313, Connect. = 0.777 for dens.mod. cycle 17 0.000 /-0.009 0.300 / 0.406 MPE 90.0 / 90.8 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.312, Connect. = 0.777 for dens.mod. cycle 18 0.000 /-0.009 0.300 / 0.405 MPE 90.0 / 90.8 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.311, Connect. = 0.778 for dens.mod. cycle 19 0.000 /-0.009 0.300 / 0.405 MPE 90.0 / 90.8 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.310, Connect. = 0.778 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy=-0.500 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1065 peaks > 0.5 sigma used to seed fragment search 13 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 25 34.527 3.045 0.066 0.468 0.833 0.417 C 2.693 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.99 1.98 96.040 39.453 2.222 7 1.662 1.150 -0.381 0.788 0.833 0.833 CA 0.888 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.431 84 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 7 8.458 2.224 0.115 0.603 0.833 0.500 CA 1.514 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.299 C: 18 19.802 2.465 0.497 0.409 0.765 0.471 C 1.872 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 28.516 2.259 D: 11 4.273 1.328 0.360 0.301 0.800 0.500 CA 1.168 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 17.578 2.317 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.55 1.09 97.814 71.484 2.221 3.1% of CA within 1.0A, 0.0% within 0.5A and 57.8% incorrect CA 45 residues left after pruning, divided into chains as follows: A: 25 B: 14 C: 6 22.2% starting CA preserved within 1.0A, 18.5% / 0.7A and 11.1% / 0.5A CC for partial structure against native data = 3.32 % Phases from trace: 0.002 / 0.010 0.324 / 0.615 MPE 89.8 / 89.1 wMPE 89.8 / 88.5 Combined phases: 0.002 / 0.019 0.451 / 0.655 MPE 89.9 / 88.3 wMPE 89.9 / 88.7 ------------------------------------------------------------------------------ Global autotracing cycle 10 0.002 / 0.019 0.451 / 0.655 MPE 89.9 / 88.3 wMPE 89.9 / 88.7 = 0.451 for fragment phases 0.001 / 0.022 0.300 / 0.381 MPE 89.9 / 88.0 wMPE 90.0 / 88.6 = 0.300, Contrast = 0.288, Connect. = 0.700 for dens.mod. cycle 1 0.001 / 0.018 0.300 / 0.413 MPE 89.9 / 88.4 wMPE 90.0 / 88.7 = 0.300, Contrast = 0.340, Connect. = 0.729 for dens.mod. cycle 2 0.000 / 0.015 0.300 / 0.424 MPE 90.0 / 88.7 wMPE 90.0 / 88.7 = 0.300, Contrast = 0.345, Connect. = 0.745 for dens.mod. cycle 3 0.000 / 0.017 0.300 / 0.426 MPE 90.0 / 88.4 wMPE 90.0 / 88.7 = 0.300, Contrast = 0.340, Connect. = 0.752 for dens.mod. cycle 4 -0.001 / 0.011 0.300 / 0.425 MPE 90.0 / 89.0 wMPE 90.0 / 88.8 = 0.300, Contrast = 0.335, Connect. = 0.757 for dens.mod. cycle 5 -0.001 / 0.014 0.300 / 0.423 MPE 90.0 / 88.7 wMPE 90.0 / 88.8 = 0.300, Contrast = 0.332, Connect. = 0.762 for dens.mod. cycle 6 -0.001 / 0.010 0.300 / 0.421 MPE 90.1 / 89.1 wMPE 90.1 / 89.0 = 0.300, Contrast = 0.329, Connect. = 0.765 for dens.mod. cycle 7 -0.001 / 0.011 0.300 / 0.418 MPE 90.1 / 89.0 wMPE 90.1 / 89.1 = 0.300, Contrast = 0.326, Connect. = 0.768 for dens.mod. cycle 8 -0.002 /-0.013 0.300 / 0.415 MPE 90.1 / 91.2 wMPE 90.1 / 91.1 = 0.300, Contrast = 0.324, Connect. = 0.770 for dens.mod. cycle 9 -0.002 /-0.011 0.300 / 0.413 MPE 90.1 / 91.0 wMPE 90.1 / 91.1 = 0.300, Contrast = 0.322, Connect. = 0.772 for dens.mod. cycle 10 -0.002 /-0.011 0.300 / 0.412 MPE 90.2 / 91.0 wMPE 90.1 / 91.2 = 0.300, Contrast = 0.320, Connect. = 0.773 for dens.mod. cycle 11 -0.002 /-0.010 0.300 / 0.410 MPE 90.2 / 90.9 wMPE 90.1 / 91.2 = 0.300, Contrast = 0.319, Connect. = 0.775 for dens.mod. cycle 12 -0.002 /-0.010 0.300 / 0.409 MPE 90.2 / 90.9 wMPE 90.1 / 91.2 = 0.300, Contrast = 0.318, Connect. = 0.775 for dens.mod. cycle 13 -0.002 /-0.003 0.300 / 0.408 MPE 90.1 / 90.3 wMPE 90.1 / 91.0 = 0.300, Contrast = 0.316, Connect. = 0.776 for dens.mod. cycle 14 -0.002 /-0.010 0.300 / 0.407 MPE 90.1 / 90.9 wMPE 90.1 / 91.1 = 0.300, Contrast = 0.315, Connect. = 0.777 for dens.mod. cycle 15 -0.002 /-0.008 0.300 / 0.406 MPE 90.1 / 90.7 wMPE 90.1 / 91.0 = 0.300, Contrast = 0.314, Connect. = 0.777 for dens.mod. cycle 16 -0.003 /-0.005 0.300 / 0.405 MPE 90.2 / 90.5 wMPE 90.1 / 90.5 = 0.300, Contrast = 0.313, Connect. = 0.778 for dens.mod. cycle 17 -0.003 /-0.002 0.300 / 0.405 MPE 90.2 / 90.2 wMPE 90.1 / 90.4 = 0.300, Contrast = 0.313, Connect. = 0.778 for dens.mod. cycle 18 -0.003 /-0.004 0.300 / 0.404 MPE 90.2 / 90.4 wMPE 90.1 / 90.5 = 0.300, Contrast = 0.312, Connect. = 0.779 for dens.mod. cycle 19 -0.003 /-0.002 0.300 / 0.404 MPE 90.2 / 90.2 wMPE 90.1 / 90.4 = 0.300, Contrast = 0.311, Connect. = 0.779 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy=-0.500 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1066 peaks > 0.5 sigma used to seed fragment search 5 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 19 26.882 2.862 0.058 0.492 0.833 0.444 C 2.532 0.00 0.00 0.00 0.00 1.30 0.00 0.00 1.30 2.60 94.805 30.078 2.172 90 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 9 13.756 2.193 0.236 0.717 0.875 0.750 C 1.685 0.00 0.00 0.00 0.00 0.00 2.70 0.00 2.70 0.00 94.595 14.453 2.254 C: 21 23.831 2.868 -0.079 0.425 0.850 0.450 C 2.568 0.00 0.00 1.18 0.00 1.18 0.00 0.00 0.00 1.18 96.471 33.203 2.199 17 residues pruned to eliminate duplicates D: 16 16.204 2.531 -0.027 0.498 0.800 0.600 C 2.128 0.00 0.00 0.00 0.00 0.00 0.00 1.54 3.08 1.54 93.846 25.391 2.243 10 residues pruned to eliminate duplicates E: 15 26.622 2.826 0.441 0.414 0.857 0.429 C 2.228 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.28 1.64 95.082 23.828 2.269 14 residues pruned to eliminate duplicates 6 1.738 1.207 0.736 0.152 0.600 0.400 CB 0.948 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.202 F: 7 2.725 1.511 0.425 0.369 0.833 0.333 N 0.713 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.217 G: 6 3.356 1.364 0.233 0.694 0.800 0.400 CA 0.934 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.107 Using tripeptides from previous cycle as seeds H: 9 4.391 2.164 -0.437 0.415 0.875 0.500 CA 1.593 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 14.453 2.500 Global chain diagnostics: 0.00 0.00 0.00 0.00 0.57 0.00 0.57 1.14 1.14 96.571 68.359 2.297 3.1% of CA within 1.0A, 0.0% within 0.5A and 60.9% incorrect CA 43 residues left after pruning, divided into chains as follows: A: 18 B: 16 C: 9 25.9% starting CA preserved within 1.0A, 18.5% / 0.7A and 14.8% / 0.5A CC for partial structure against native data = 3.63 % Phases from trace: 0.001 / 0.010 0.331 / 0.624 MPE 89.9 / 89.1 wMPE 89.8 / 89.3 Combined phases: 0.001 / 0.015 0.452 / 0.658 MPE 89.9 / 88.7 wMPE 90.0 / 89.2 ------------------------------------------------------------------------------ Global autotracing cycle 11 0.001 / 0.015 0.452 / 0.658 MPE 89.9 / 88.7 wMPE 90.0 / 89.2 = 0.452 for fragment phases 0.000 / 0.015 0.300 / 0.383 MPE 89.9 / 88.7 wMPE 90.0 / 89.3 = 0.300, Contrast = 0.284, Connect. = 0.700 for dens.mod. cycle 1 -0.001 / 0.003 0.300 / 0.417 MPE 90.0 / 89.7 wMPE 90.0 / 89.3 = 0.300, Contrast = 0.334, Connect. = 0.726 for dens.mod. cycle 2 -0.001 / 0.008 0.300 / 0.428 MPE 90.0 / 89.3 wMPE 90.0 / 89.6 = 0.300, Contrast = 0.339, Connect. = 0.743 for dens.mod. cycle 3 0.000 / 0.008 0.300 / 0.430 MPE 90.0 / 89.3 wMPE 90.0 / 89.6 = 0.300, Contrast = 0.335, Connect. = 0.750 for dens.mod. cycle 4 -0.001 / 0.000 0.300 / 0.428 MPE 90.0 / 90.0 wMPE 90.0 / 89.7 = 0.300, Contrast = 0.331, Connect. = 0.756 for dens.mod. cycle 5 -0.001 /-0.001 0.300 / 0.426 MPE 90.0 / 90.1 wMPE 90.0 / 89.8 = 0.300, Contrast = 0.329, Connect. = 0.761 for dens.mod. cycle 6 -0.001 /-0.001 0.300 / 0.423 MPE 90.1 / 90.1 wMPE 90.0 / 89.9 = 0.300, Contrast = 0.326, Connect. = 0.764 for dens.mod. cycle 7 0.000 / 0.001 0.300 / 0.419 MPE 90.0 / 89.9 wMPE 90.0 / 89.9 = 0.300, Contrast = 0.324, Connect. = 0.767 for dens.mod. cycle 8 0.000 /-0.001 0.300 / 0.416 MPE 90.0 / 90.1 wMPE 90.0 / 90.0 = 0.300, Contrast = 0.323, Connect. = 0.770 for dens.mod. cycle 9 0.000 / 0.002 0.300 / 0.414 MPE 90.0 / 89.9 wMPE 90.0 / 89.8 = 0.300, Contrast = 0.321, Connect. = 0.771 for dens.mod. cycle 10 0.000 /-0.002 0.300 / 0.412 MPE 90.0 / 90.2 wMPE 90.0 / 89.9 = 0.300, Contrast = 0.320, Connect. = 0.773 for dens.mod. cycle 11 0.000 / 0.006 0.300 / 0.410 MPE 90.0 / 89.5 wMPE 90.0 / 89.8 = 0.300, Contrast = 0.319, Connect. = 0.774 for dens.mod. cycle 12 0.000 / 0.003 0.300 / 0.409 MPE 90.0 / 89.7 wMPE 90.0 / 89.8 = 0.300, Contrast = 0.318, Connect. = 0.775 for dens.mod. cycle 13 0.000 / 0.009 0.300 / 0.408 MPE 90.0 / 89.2 wMPE 90.0 / 89.7 = 0.300, Contrast = 0.317, Connect. = 0.776 for dens.mod. cycle 14 0.000 / 0.009 0.300 / 0.407 MPE 90.0 / 89.2 wMPE 90.0 / 89.6 = 0.300, Contrast = 0.316, Connect. = 0.777 for dens.mod. cycle 15 0.000 / 0.008 0.300 / 0.406 MPE 90.0 / 89.3 wMPE 90.0 / 89.5 = 0.300, Contrast = 0.315, Connect. = 0.777 for dens.mod. cycle 16 0.000 / 0.007 0.300 / 0.406 MPE 90.0 / 89.4 wMPE 90.0 / 89.4 = 0.300, Contrast = 0.315, Connect. = 0.778 for dens.mod. cycle 17 0.000 / 0.008 0.300 / 0.405 MPE 90.0 / 89.3 wMPE 90.0 / 89.3 = 0.300, Contrast = 0.314, Connect. = 0.778 for dens.mod. cycle 18 0.000 / 0.009 0.300 / 0.405 MPE 90.0 / 89.2 wMPE 90.0 / 89.3 = 0.300, Contrast = 0.314, Connect. = 0.779 for dens.mod. cycle 19 0.000 / 0.011 0.300 / 0.404 MPE 90.0 / 89.0 wMPE 90.0 / 89.2 = 0.300, Contrast = 0.313, Connect. = 0.779 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy=-0.500 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1066 peaks > 0.5 sigma used to seed fragment search 4 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 20 23.292 2.937 -0.135 0.485 0.842 0.474 C 2.536 0.00 0.00 0.00 1.23 0.00 0.00 0.00 1.23 1.23 96.296 31.641 2.288 91 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 9 6.296 2.174 -0.056 0.437 0.750 0.375 C 1.544 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 14.453 2.439 C: 7 5.364 2.235 0.141 0.353 0.833 0.500 CB 1.207 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.118 D: 15 22.931 2.653 0.481 0.382 0.857 0.357 C 2.063 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 98.361 23.828 2.233 7 residues pruned to eliminate duplicates E: 6 2.260 1.191 0.452 0.299 0.800 0.400 C 0.914 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.399 F: 7 3.174 1.219 0.465 0.437 0.833 0.500 N 0.929 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.482 G: 7 2.901 1.137 0.490 0.384 0.833 0.500 CB 0.950 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.373 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.60 1.20 97.605 65.234 2.288 3.1% of CA within 1.0A, 1.6% within 0.5A and 59.4% incorrect CA 41 residues left after pruning, divided into chains as follows: A: 18 B: 8 C: 15 22.2% starting CA preserved within 1.0A, 18.5% / 0.7A and 18.5% / 0.5A CC for partial structure against native data = 2.75 % Phases from trace: 0.003 /-0.001 0.308 / 0.602 MPE 89.8 / 90.0 wMPE 89.7 / 89.4 Combined phases: 0.002 / 0.001 0.430 / 0.641 MPE 89.9 / 89.9 wMPE 89.8 / 89.7 ------------------------------------------------------------------------------ Global autotracing cycle 12 0.002 / 0.001 0.430 / 0.641 MPE 89.9 / 89.9 wMPE 89.8 / 89.7 = 0.430 for fragment phases 0.002 / 0.002 0.300 / 0.386 MPE 89.9 / 89.8 wMPE 89.8 / 89.7 = 0.300, Contrast = 0.287, Connect. = 0.704 for dens.mod. cycle 1 0.002 / 0.001 0.300 / 0.416 MPE 89.9 / 89.9 wMPE 89.8 / 89.7 = 0.300, Contrast = 0.342, Connect. = 0.726 for dens.mod. cycle 2 0.001 /-0.004 0.300 / 0.426 MPE 89.9 / 90.4 wMPE 89.8 / 89.8 = 0.300, Contrast = 0.347, Connect. = 0.743 for dens.mod. cycle 3 0.001 /-0.004 0.300 / 0.427 MPE 89.9 / 90.3 wMPE 89.8 / 89.8 = 0.300, Contrast = 0.343, Connect. = 0.751 for dens.mod. cycle 4 0.001 /-0.004 0.300 / 0.425 MPE 89.9 / 90.4 wMPE 89.8 / 89.7 = 0.300, Contrast = 0.339, Connect. = 0.757 for dens.mod. cycle 5 0.001 /-0.002 0.300 / 0.422 MPE 89.9 / 90.2 wMPE 89.8 / 89.7 = 0.300, Contrast = 0.336, Connect. = 0.761 for dens.mod. cycle 6 0.000 / 0.000 0.300 / 0.419 MPE 90.0 / 90.0 wMPE 89.8 / 89.6 = 0.300, Contrast = 0.333, Connect. = 0.765 for dens.mod. cycle 7 0.002 / 0.016 0.300 / 0.416 MPE 89.8 / 88.5 wMPE 89.8 / 88.9 = 0.300, Contrast = 0.330, Connect. = 0.768 for dens.mod. cycle 8 0.002 / 0.014 0.300 / 0.413 MPE 89.9 / 88.8 wMPE 89.9 / 88.9 = 0.300, Contrast = 0.328, Connect. = 0.771 for dens.mod. cycle 9 0.002 / 0.014 0.300 / 0.411 MPE 89.9 / 88.8 wMPE 89.9 / 88.8 = 0.300, Contrast = 0.326, Connect. = 0.772 for dens.mod. cycle 10 0.002 / 0.014 0.300 / 0.409 MPE 89.9 / 88.8 wMPE 89.9 / 88.8 = 0.300, Contrast = 0.325, Connect. = 0.774 for dens.mod. cycle 11 0.001 / 0.015 0.300 / 0.408 MPE 89.9 / 88.7 wMPE 89.9 / 88.7 = 0.300, Contrast = 0.323, Connect. = 0.775 for dens.mod. cycle 12 0.001 / 0.016 0.300 / 0.407 MPE 89.9 / 88.6 wMPE 89.9 / 88.7 = 0.300, Contrast = 0.322, Connect. = 0.776 for dens.mod. cycle 13 0.001 / 0.017 0.300 / 0.406 MPE 89.9 / 88.5 wMPE 89.9 / 88.7 = 0.300, Contrast = 0.321, Connect. = 0.777 for dens.mod. cycle 14 0.002 / 0.017 0.300 / 0.405 MPE 89.9 / 88.5 wMPE 89.9 / 88.7 = 0.300, Contrast = 0.320, Connect. = 0.778 for dens.mod. cycle 15 0.002 / 0.015 0.300 / 0.405 MPE 89.9 / 88.7 wMPE 89.9 / 88.8 = 0.300, Contrast = 0.319, Connect. = 0.778 for dens.mod. cycle 16 0.002 / 0.016 0.300 / 0.404 MPE 89.9 / 88.6 wMPE 89.9 / 88.7 = 0.300, Contrast = 0.318, Connect. = 0.779 for dens.mod. cycle 17 0.002 / 0.015 0.300 / 0.403 MPE 89.9 / 88.6 wMPE 89.9 / 88.8 = 0.300, Contrast = 0.317, Connect. = 0.779 for dens.mod. cycle 18 0.001 / 0.004 0.300 / 0.403 MPE 89.9 / 89.6 wMPE 89.9 / 89.6 = 0.300, Contrast = 0.316, Connect. = 0.780 for dens.mod. cycle 19 0.001 / 0.003 0.300 / 0.403 MPE 89.9 / 89.7 wMPE 89.9 / 89.7 = 0.300, Contrast = 0.316, Connect. = 0.780 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy= 0.000 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1075 peaks > 0.5 sigma used to seed fragment search 2 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 13 14.147 2.368 -0.021 0.648 0.917 0.833 CB 1.674 0.00 0.00 0.00 1.89 1.89 0.00 0.00 0.00 0.00 96.226 20.703 2.104 B: 6 2.641 1.005 -0.028 0.900 1.000 1.000 CB 0.863 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.500 107 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 8 7.981 2.237 -0.100 0.579 0.857 0.857 CB 1.620 0.00 0.00 0.00 0.00 0.00 3.03 0.00 0.00 3.03 93.939 12.891 2.072 D: 8 5.568 1.913 0.260 0.463 0.714 0.571 CB 1.270 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 12.891 2.386 E: 19 23.429 2.704 0.025 0.505 0.889 0.556 C 2.230 0.00 0.00 0.00 1.30 0.00 1.30 0.00 0.00 1.30 96.104 30.078 2.170 13 residues pruned to eliminate duplicates F: 6 2.912 1.253 0.193 0.321 1.000 0.600 CB 1.061 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.500 6 1.193 1.056 0.253 0.444 0.800 0.600 CA 0.534 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 96.000 9.766 2.107 G: 7 2.938 1.255 -0.073 0.565 1.000 0.333 CA 0.968 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.494 Using tripeptides from previous cycle as seeds H: 24 30.130 2.830 0.030 0.499 0.913 0.435 C 2.362 0.00 0.00 1.03 0.00 0.00 1.03 0.00 0.00 1.03 96.907 37.891 2.219 16 residues pruned to eliminate duplicates Global chain diagnostics: 0.00 0.00 0.00 0.69 0.00 1.39 0.00 0.00 0.69 97.222 56.250 2.267 4.7% of CA within 1.0A, 1.6% within 0.5A and 51.6% incorrect CA 35 residues left after pruning, divided into chains as follows: A: 6 B: 5 C: 5 D: 19 22.2% starting CA preserved within 1.0A, 18.5% / 0.7A and 11.1% / 0.5A CC for partial structure against native data = 2.71 % Phases from trace: 0.000 / 0.011 0.308 / 0.586 MPE 90.0 / 89.0 wMPE 89.8 / 88.3 Combined phases: -0.001 / 0.008 0.419 / 0.615 MPE 90.1 / 89.3 wMPE 89.8 / 88.7 ------------------------------------------------------------------------------ Global autotracing cycle 13 -0.001 / 0.008 0.419 / 0.615 MPE 90.1 / 89.3 wMPE 89.8 / 88.7 = 0.419 for fragment phases -0.001 / 0.015 0.300 / 0.387 MPE 90.0 / 88.7 wMPE 89.9 / 88.4 = 0.300, Contrast = 0.296, Connect. = 0.695 for dens.mod. cycle 1 0.000 / 0.015 0.300 / 0.417 MPE 90.0 / 88.7 wMPE 89.8 / 88.3 = 0.300, Contrast = 0.352, Connect. = 0.726 for dens.mod. cycle 2 0.000 / 0.014 0.300 / 0.425 MPE 90.0 / 88.7 wMPE 89.8 / 88.2 = 0.300, Contrast = 0.355, Connect. = 0.743 for dens.mod. cycle 3 0.001 / 0.014 0.300 / 0.426 MPE 90.0 / 88.8 wMPE 89.8 / 88.4 = 0.300, Contrast = 0.350, Connect. = 0.751 for dens.mod. cycle 4 0.001 / 0.020 0.300 / 0.425 MPE 89.9 / 88.2 wMPE 89.9 / 88.4 = 0.300, Contrast = 0.345, Connect. = 0.757 for dens.mod. cycle 5 0.001 / 0.024 0.300 / 0.422 MPE 89.9 / 87.9 wMPE 89.9 / 88.4 = 0.300, Contrast = 0.340, Connect. = 0.761 for dens.mod. cycle 6 0.001 / 0.023 0.300 / 0.420 MPE 89.9 / 88.0 wMPE 89.9 / 88.4 = 0.300, Contrast = 0.337, Connect. = 0.765 for dens.mod. cycle 7 0.001 / 0.025 0.300 / 0.417 MPE 89.9 / 87.8 wMPE 89.9 / 88.5 = 0.300, Contrast = 0.334, Connect. = 0.768 for dens.mod. cycle 8 0.001 / 0.022 0.300 / 0.415 MPE 89.9 / 88.0 wMPE 89.9 / 88.5 = 0.300, Contrast = 0.331, Connect. = 0.770 for dens.mod. cycle 9 0.001 / 0.025 0.300 / 0.412 MPE 89.9 / 87.7 wMPE 89.9 / 88.6 = 0.300, Contrast = 0.329, Connect. = 0.772 for dens.mod. cycle 10 0.001 / 0.024 0.300 / 0.411 MPE 89.9 / 87.8 wMPE 89.9 / 88.6 = 0.300, Contrast = 0.327, Connect. = 0.773 for dens.mod. cycle 11 0.001 / 0.024 0.300 / 0.409 MPE 89.9 / 87.8 wMPE 90.0 / 88.6 = 0.300, Contrast = 0.326, Connect. = 0.774 for dens.mod. cycle 12 -0.001 /-0.002 0.300 / 0.408 MPE 90.1 / 90.1 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.324, Connect. = 0.775 for dens.mod. cycle 13 -0.001 / 0.000 0.300 / 0.407 MPE 90.1 / 90.0 wMPE 90.0 / 90.5 = 0.300, Contrast = 0.323, Connect. = 0.776 for dens.mod. cycle 14 -0.001 /-0.001 0.300 / 0.406 MPE 90.0 / 90.0 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.322, Connect. = 0.777 for dens.mod. cycle 15 -0.001 / 0.002 0.300 / 0.405 MPE 90.0 / 89.8 wMPE 90.0 / 90.5 = 0.300, Contrast = 0.321, Connect. = 0.777 for dens.mod. cycle 16 -0.001 /-0.001 0.300 / 0.405 MPE 90.0 / 90.1 wMPE 90.0 / 90.6 = 0.300, Contrast = 0.320, Connect. = 0.778 for dens.mod. cycle 17 0.000 / 0.001 0.300 / 0.404 MPE 90.0 / 89.9 wMPE 90.0 / 90.5 = 0.300, Contrast = 0.319, Connect. = 0.778 for dens.mod. cycle 18 -0.001 /-0.002 0.300 / 0.404 MPE 90.0 / 90.1 wMPE 90.0 / 90.5 = 0.300, Contrast = 0.318, Connect. = 0.779 for dens.mod. cycle 19 -0.001 /-0.003 0.300 / 0.403 MPE 90.0 / 90.3 wMPE 90.0 / 90.5 = 0.300, Contrast = 0.317, Connect. = 0.779 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.000 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1071 peaks > 0.5 sigma used to seed fragment search 5 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 22 27.239 3.053 0.059 0.432 0.857 0.381 C 2.301 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.37 96.629 34.766 2.291 96 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 12 8.551 2.566 -0.036 0.248 0.727 0.364 CB 1.917 0.00 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 97.959 19.141 2.399 C: 10 2.733 1.396 -0.209 0.427 1.000 0.333 C 0.890 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 16.016 2.351 D: 10 3.032 1.601 -0.141 0.440 0.889 0.444 CB 0.880 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 16.016 2.365 E: 9 2.935 1.209 -0.033 0.483 1.000 0.625 CA 0.903 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 14.453 2.425 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.00 0.63 0.00 1.89 97.484 62.109 2.344 3.1% of CA within 1.0A, 0.0% within 0.5A and 54.7% incorrect CA 39 residues left after pruning, divided into chains as follows: A: 20 B: 11 C: 8 22.2% starting CA preserved within 1.0A, 18.5% / 0.7A and 14.8% / 0.5A CC for partial structure against native data = 3.04 % Phases from trace: 0.005 / 0.005 0.314 / 0.603 MPE 89.6 / 89.6 wMPE 89.7 / 90.6 Combined phases: 0.003 /-0.007 0.434 / 0.647 MPE 89.8 / 90.6 wMPE 89.8 / 89.9 ------------------------------------------------------------------------------ Global autotracing cycle 14 0.003 /-0.007 0.434 / 0.647 MPE 89.8 / 90.6 wMPE 89.8 / 89.9 = 0.434 for fragment phases 0.003 /-0.002 0.300 / 0.389 MPE 89.8 / 90.2 wMPE 89.8 / 89.6 = 0.300, Contrast = 0.296, Connect. = 0.702 for dens.mod. cycle 1 0.003 / 0.011 0.300 / 0.420 MPE 89.7 / 89.0 wMPE 89.7 / 89.4 = 0.300, Contrast = 0.351, Connect. = 0.725 for dens.mod. cycle 2 0.003 / 0.009 0.300 / 0.428 MPE 89.8 / 89.2 wMPE 89.7 / 89.2 = 0.300, Contrast = 0.356, Connect. = 0.743 for dens.mod. cycle 3 0.003 / 0.015 0.300 / 0.429 MPE 89.8 / 88.6 wMPE 89.7 / 89.1 = 0.300, Contrast = 0.351, Connect. = 0.751 for dens.mod. cycle 4 0.003 / 0.018 0.300 / 0.427 MPE 89.8 / 88.4 wMPE 89.7 / 88.9 = 0.300, Contrast = 0.346, Connect. = 0.757 for dens.mod. cycle 5 0.003 / 0.021 0.300 / 0.425 MPE 89.7 / 88.1 wMPE 89.7 / 88.8 = 0.300, Contrast = 0.342, Connect. = 0.762 for dens.mod. cycle 6 0.003 / 0.021 0.300 / 0.421 MPE 89.7 / 88.1 wMPE 89.7 / 88.7 = 0.300, Contrast = 0.339, Connect. = 0.766 for dens.mod. cycle 7 0.003 / 0.018 0.300 / 0.418 MPE 89.8 / 88.3 wMPE 89.7 / 88.5 = 0.300, Contrast = 0.336, Connect. = 0.769 for dens.mod. cycle 8 0.003 / 0.017 0.300 / 0.415 MPE 89.8 / 88.5 wMPE 89.7 / 88.6 = 0.300, Contrast = 0.334, Connect. = 0.771 for dens.mod. cycle 9 0.003 / 0.024 0.300 / 0.413 MPE 89.8 / 87.8 wMPE 89.7 / 88.4 = 0.300, Contrast = 0.332, Connect. = 0.773 for dens.mod. cycle 10 0.003 / 0.020 0.300 / 0.411 MPE 89.8 / 88.2 wMPE 89.8 / 88.5 = 0.300, Contrast = 0.330, Connect. = 0.774 for dens.mod. cycle 11 0.003 / 0.026 0.300 / 0.409 MPE 89.8 / 87.7 wMPE 89.8 / 88.3 = 0.300, Contrast = 0.328, Connect. = 0.775 for dens.mod. cycle 12 0.002 / 0.023 0.300 / 0.408 MPE 89.8 / 87.9 wMPE 89.8 / 88.5 = 0.300, Contrast = 0.326, Connect. = 0.776 for dens.mod. cycle 13 0.003 / 0.030 0.300 / 0.407 MPE 89.8 / 87.3 wMPE 89.8 / 88.4 = 0.300, Contrast = 0.325, Connect. = 0.777 for dens.mod. cycle 14 0.002 / 0.025 0.300 / 0.406 MPE 89.8 / 87.7 wMPE 89.8 / 88.5 = 0.300, Contrast = 0.324, Connect. = 0.778 for dens.mod. cycle 15 0.002 / 0.026 0.300 / 0.406 MPE 89.8 / 87.6 wMPE 89.8 / 88.5 = 0.300, Contrast = 0.323, Connect. = 0.778 for dens.mod. cycle 16 0.002 / 0.025 0.300 / 0.405 MPE 89.8 / 87.8 wMPE 89.8 / 88.6 = 0.300, Contrast = 0.322, Connect. = 0.779 for dens.mod. cycle 17 0.002 / 0.025 0.300 / 0.405 MPE 89.8 / 87.7 wMPE 89.8 / 88.5 = 0.300, Contrast = 0.321, Connect. = 0.779 for dens.mod. cycle 18 0.002 / 0.024 0.300 / 0.404 MPE 89.8 / 87.9 wMPE 89.8 / 88.6 = 0.300, Contrast = 0.321, Connect. = 0.780 for dens.mod. cycle 19 0.002 / 0.024 0.300 / 0.404 MPE 89.8 / 87.8 wMPE 89.8 / 88.5 = 0.300, Contrast = 0.320, Connect. = 0.780 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy=-0.500 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1078 peaks > 0.5 sigma used to seed fragment search 10 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 20 31.367 3.286 0.219 0.424 0.789 0.368 C 2.462 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 31.641 2.335 99 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 10 10.506 2.385 -0.150 0.560 0.889 0.556 C 1.833 0.00 0.00 0.00 0.00 0.00 0.00 2.44 0.00 0.00 97.561 16.016 2.396 C: 8 7.262 2.257 0.043 0.493 0.714 0.429 CA 1.644 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 12.891 2.448 D: 10 13.952 2.783 -0.145 0.430 0.889 0.444 C 2.366 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 0.00 97.561 16.016 2.376 9 residues pruned to eliminate duplicates E: 6 2.590 1.221 0.117 0.545 1.000 0.600 N 0.813 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 96.000 9.766 2.282 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.00 99.320 57.422 2.391 0.0% of CA within 1.0A, 0.0% within 0.5A and 56.2% incorrect CA 36 residues left after pruning, divided into chains as follows: A: 18 B: 8 C: 10 14.8% starting CA preserved within 1.0A, 11.1% / 0.7A and 11.1% / 0.5A CC for partial structure against native data = 3.37 % Phases from trace: 0.001 / 0.025 0.323 / 0.621 MPE 89.8 / 87.7 wMPE 89.8 / 88.5 Combined phases: 0.000 / 0.009 0.437 / 0.652 MPE 90.0 / 89.2 wMPE 89.9 / 88.6 ------------------------------------------------------------------------------ Global autotracing cycle 15 0.000 / 0.009 0.437 / 0.652 MPE 90.0 / 89.2 wMPE 89.9 / 88.6 = 0.437 for fragment phases 0.001 / 0.014 0.300 / 0.390 MPE 89.9 / 88.8 wMPE 89.9 / 88.4 = 0.300, Contrast = 0.306, Connect. = 0.703 for dens.mod. cycle 1 0.001 / 0.022 0.300 / 0.423 MPE 89.9 / 88.0 wMPE 89.9 / 88.7 = 0.300, Contrast = 0.361, Connect. = 0.723 for dens.mod. cycle 2 0.001 / 0.018 0.300 / 0.432 MPE 89.9 / 88.4 wMPE 89.9 / 88.8 = 0.300, Contrast = 0.364, Connect. = 0.741 for dens.mod. cycle 3 0.001 / 0.014 0.300 / 0.433 MPE 89.9 / 88.7 wMPE 89.8 / 88.8 = 0.300, Contrast = 0.358, Connect. = 0.749 for dens.mod. cycle 4 0.002 / 0.011 0.300 / 0.430 MPE 89.9 / 89.0 wMPE 89.8 / 88.9 = 0.300, Contrast = 0.353, Connect. = 0.755 for dens.mod. cycle 5 0.002 / 0.012 0.300 / 0.427 MPE 89.8 / 88.9 wMPE 89.8 / 88.9 = 0.300, Contrast = 0.348, Connect. = 0.760 for dens.mod. cycle 6 0.002 / 0.000 0.300 / 0.424 MPE 89.9 / 90.0 wMPE 89.8 / 89.5 = 0.300, Contrast = 0.344, Connect. = 0.764 for dens.mod. cycle 7 0.002 /-0.001 0.300 / 0.420 MPE 89.8 / 90.0 wMPE 89.8 / 89.5 = 0.300, Contrast = 0.341, Connect. = 0.767 for dens.mod. cycle 8 0.002 / 0.002 0.300 / 0.417 MPE 89.8 / 89.9 wMPE 89.8 / 89.6 = 0.300, Contrast = 0.338, Connect. = 0.769 for dens.mod. cycle 9 0.002 / 0.000 0.300 / 0.414 MPE 89.9 / 90.0 wMPE 89.8 / 89.6 = 0.300, Contrast = 0.336, Connect. = 0.771 for dens.mod. cycle 10 0.002 / 0.001 0.300 / 0.412 MPE 89.8 / 89.9 wMPE 89.8 / 89.6 = 0.300, Contrast = 0.334, Connect. = 0.773 for dens.mod. cycle 11 0.003 / 0.007 0.300 / 0.410 MPE 89.8 / 89.3 wMPE 89.8 / 89.6 = 0.300, Contrast = 0.331, Connect. = 0.774 for dens.mod. cycle 12 0.003 / 0.006 0.300 / 0.408 MPE 89.8 / 89.4 wMPE 89.8 / 89.6 = 0.300, Contrast = 0.330, Connect. = 0.775 for dens.mod. cycle 13 0.003 / 0.010 0.300 / 0.407 MPE 89.8 / 89.1 wMPE 89.8 / 89.6 = 0.300, Contrast = 0.328, Connect. = 0.776 for dens.mod. cycle 14 0.003 / 0.009 0.300 / 0.406 MPE 89.8 / 89.2 wMPE 89.8 / 89.5 = 0.300, Contrast = 0.327, Connect. = 0.777 for dens.mod. cycle 15 0.003 / 0.009 0.300 / 0.405 MPE 89.8 / 89.2 wMPE 89.8 / 89.5 = 0.300, Contrast = 0.326, Connect. = 0.778 for dens.mod. cycle 16 0.003 / 0.008 0.300 / 0.405 MPE 89.8 / 89.3 wMPE 89.8 / 89.5 = 0.300, Contrast = 0.325, Connect. = 0.778 for dens.mod. cycle 17 0.003 / 0.007 0.300 / 0.404 MPE 89.8 / 89.3 wMPE 89.8 / 89.5 = 0.300, Contrast = 0.324, Connect. = 0.779 for dens.mod. cycle 18 0.003 / 0.006 0.300 / 0.404 MPE 89.8 / 89.4 wMPE 89.8 / 89.4 = 0.300, Contrast = 0.323, Connect. = 0.779 for dens.mod. cycle 19 0.002 / 0.002 0.300 / 0.404 MPE 89.8 / 89.8 wMPE 89.8 / 89.5 = 0.300, Contrast = 0.323, Connect. = 0.779 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy= 0.000 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1071 peaks > 0.5 sigma used to seed fragment search 6 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 21 36.769 3.334 0.087 0.450 0.900 0.450 C 2.652 0.00 0.00 1.18 0.00 0.00 1.18 0.00 0.00 1.18 96.471 33.203 2.210 94 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 13 14.267 2.328 0.393 0.259 0.833 0.333 CB 2.006 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 98.113 20.703 2.364 C: 9 4.363 1.714 -0.394 0.620 1.000 0.750 C 1.327 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 14.453 2.473 6 1.917 1.148 0.205 0.440 0.800 0.600 C 0.825 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 9.766 2.479 8 1.818 1.852 0.302 0.213 0.429 0.429 CA 0.932 ? 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96.970 12.891 2.252 D: 8 5.424 1.487 0.557 0.429 1.000 0.571 CB 0.954 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 12.891 2.328 7 1.900 1.043 0.297 0.632 1.000 0.333 CA 0.507 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 11.328 2.429 Using tripeptides from previous cycle as seeds E: 12 6.740 2.202 0.180 0.264 0.636 0.182 CA 1.608 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 19.141 2.468 10 residues pruned to eliminate duplicates Global chain diagnostics: 0.00 0.00 0.60 0.00 0.00 0.60 0.60 0.00 0.60 97.605 65.234 2.322 4.7% of CA within 1.0A, 1.6% within 0.5A and 60.9% incorrect CA 41 residues left after pruning, divided into chains as follows: A: 20 B: 11 C: 10 22.2% starting CA preserved within 1.0A, 18.5% / 0.7A and 14.8% / 0.5A CC for partial structure against native data = 3.39 % Phases from trace: 0.000 / 0.018 0.325 / 0.618 MPE 89.9 / 88.4 wMPE 89.8 / 89.2 Combined phases: 0.001 /-0.005 0.447 / 0.659 MPE 90.0 / 90.4 wMPE 89.8 / 89.5 ------------------------------------------------------------------------------ Global autotracing cycle 16 Phases from autotracing cycle 10 used as input for final density modification 0.001 /-0.005 0.447 / 0.659 MPE 90.0 / 90.4 wMPE 89.8 / 89.5 = 0.447 for fragment phases 0.000 /-0.012 0.300 / 0.384 MPE 90.0 / 91.0 wMPE 89.9 / 89.6 = 0.300, Contrast = 0.304, Connect. = 0.701 for dens.mod. cycle 1 0.001 /-0.002 0.301 / 0.417 MPE 90.0 / 90.2 wMPE 89.9 / 89.6 = 0.301, Contrast = 0.355, Connect. = 0.725 for dens.mod. cycle 2 0.000 /-0.012 0.301 / 0.428 MPE 89.9 / 91.1 wMPE 89.9 / 91.1 = 0.301, Contrast = 0.365, Connect. = 0.746 for dens.mod. cycle 3 0.002 / 0.016 0.301 / 0.429 MPE 89.8 / 88.5 wMPE 89.9 / 88.9 = 0.301, Contrast = 0.359, Connect. = 0.754 for dens.mod. cycle 4 0.002 / 0.015 0.301 / 0.427 MPE 89.8 / 88.7 wMPE 89.8 / 88.8 = 0.301, Contrast = 0.356, Connect. = 0.760 for dens.mod. cycle 5 0.002 / 0.018 0.301 / 0.425 MPE 89.8 / 88.4 wMPE 89.8 / 88.8 = 0.301, Contrast = 0.352, Connect. = 0.764 for dens.mod. cycle 6 0.002 / 0.018 0.301 / 0.422 MPE 89.8 / 88.4 wMPE 89.8 / 88.8 = 0.301, Contrast = 0.350, Connect. = 0.768 for dens.mod. cycle 7 0.002 / 0.017 0.301 / 0.419 MPE 89.8 / 88.5 wMPE 89.8 / 88.8 = 0.301, Contrast = 0.347, Connect. = 0.771 for dens.mod. cycle 8 0.002 / 0.014 0.301 / 0.416 MPE 89.8 / 88.8 wMPE 89.8 / 88.8 = 0.301, Contrast = 0.345, Connect. = 0.773 for dens.mod. cycle 9 0.002 / 0.012 0.301 / 0.414 MPE 89.9 / 88.9 wMPE 89.8 / 88.8 = 0.301, Contrast = 0.342, Connect. = 0.775 for dens.mod. cycle 10 0.001 / 0.011 0.301 / 0.412 MPE 89.9 / 89.0 wMPE 89.8 / 88.9 = 0.301, Contrast = 0.340, Connect. = 0.777 for dens.mod. cycle 11 0.002 / 0.015 0.301 / 0.411 MPE 89.8 / 88.7 wMPE 89.8 / 88.9 = 0.301, Contrast = 0.339, Connect. = 0.778 for dens.mod. cycle 12 0.001 / 0.011 0.301 / 0.409 MPE 89.9 / 89.0 wMPE 89.8 / 89.0 = 0.301, Contrast = 0.337, Connect. = 0.779 for dens.mod. cycle 13 0.001 / 0.011 0.301 / 0.409 MPE 89.9 / 89.0 wMPE 89.8 / 89.0 = 0.301, Contrast = 0.336, Connect. = 0.779 for dens.mod. cycle 14 0.001 / 0.007 0.301 / 0.408 MPE 89.9 / 89.4 wMPE 89.9 / 89.1 = 0.301, Contrast = 0.334, Connect. = 0.780 for dens.mod. cycle 15 0.001 / 0.009 0.301 / 0.407 MPE 89.9 / 89.2 wMPE 89.9 / 89.1 = 0.301, Contrast = 0.333, Connect. = 0.781 for dens.mod. cycle 16 0.001 /-0.002 0.301 / 0.407 MPE 89.9 / 90.2 wMPE 89.9 / 90.2 = 0.301, Contrast = 0.332, Connect. = 0.781 for dens.mod. cycle 17 0.001 /-0.001 0.301 / 0.407 MPE 89.9 / 90.1 wMPE 89.8 / 90.2 = 0.301, Contrast = 0.332, Connect. = 0.782 for dens.mod. cycle 18 0.001 /-0.002 0.301 / 0.406 MPE 89.9 / 90.2 wMPE 89.8 / 90.2 = 0.301, Contrast = 0.331, Connect. = 0.782 for dens.mod. cycle 19 0.001 /-0.002 0.301 / 0.405 MPE 89.9 / 90.2 wMPE 89.8 / 90.2 = 0.301, Contrast = 0.330, Connect. = 0.783 for dens.mod. cycle 20 Shift from model in .ent: dx=-0.500 dy= 0.000 dz= 0.000 Estimated mean FOM and mapCC as a function of resolution d inf - 1.39 - 1.10 - 0.96 - 0.87 - 0.81 - 0.76 - 0.72 - 0.68 - 0.65 - 0.62 0.678 0.661 0.615 0.580 0.559 0.544 0.524 0.514 0.475 0.444 0.754 0.806 0.775 0.746 0.724 0.708 0.683 0.667 0.609 0.557 N 12068 11984 12195 12335 11371 12114 11848 14166 12038 8383 Estimated mean FOM = 0.562 Pseudo-free CC = 59.26 % Best trace (cycle 10 with CC 3.63%) was saved as shelxe-input.pdb ============================================================================== CPU times required in seconds ----------------------------- 4.5 - Setup, data input and phasing 196.0 - FFTs and peak-searches 602.2 - Sphere of influence 12.4 - Rest of density modification 16005.5 - Alpha-helix search 9040.1 - Tripeptide search 516.9 - Chain tracing 0.0 - NCS analysis 151.7 - B-value refinement for trace 2.4 - Rest of tracing 22.4 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 10:12:31 Total time: 26554.78 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++