USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.002) USER MOD Single : A 14 MET CE :methyl -151:sc= -0.132 (180deg=-1.06) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 12.950 5.759 13.030 1.00 43.43 N ATOM 23 CA ALA A 3 12.489 4.459 12.559 1.00 3.04 C ATOM 24 C ALA A 3 12.635 4.339 11.046 1.00 3.22 C ATOM 25 O ALA A 3 12.577 3.241 10.493 1.00 14.44 O ATOM 26 CB ALA A 3 11.043 4.231 12.972 1.00 55.23 C ATOM 0 HA ALA A 3 13.112 3.692 13.019 1.00 3.04 H new ATOM 0 HB1 ALA A 3 10.712 3.256 12.614 1.00 55.23 H new ATOM 0 HB2 ALA A 3 10.966 4.264 14.059 1.00 55.23 H new ATOM 0 HB3 ALA A 3 10.414 5.009 12.540 1.00 55.23 H new ATOM 32 N GLU A 4 12.825 5.475 10.383 1.00 50.43 N ATOM 33 CA GLU A 4 12.978 5.496 8.933 1.00 54.13 C ATOM 34 C GLU A 4 14.433 5.265 8.535 1.00 34.44 C ATOM 35 O GLU A 4 14.723 4.858 7.411 1.00 72.51 O ATOM 36 CB GLU A 4 12.489 6.830 8.365 1.00 14.31 C ATOM 37 CG GLU A 4 11.014 7.096 8.618 1.00 20.50 C ATOM 38 CD GLU A 4 10.336 7.783 7.449 1.00 71.43 C ATOM 39 OE1 GLU A 4 10.534 7.334 6.300 1.00 2.52 O ATOM 40 OE2 GLU A 4 9.606 8.769 7.683 1.00 64.01 O ATOM 0 H GLU A 4 12.877 6.392 10.826 1.00 50.43 H new ATOM 0 HA GLU A 4 12.373 4.689 8.519 1.00 54.13 H new ATOM 0 HB2 GLU A 4 13.075 7.638 8.802 1.00 14.31 H new ATOM 0 HB3 GLU A 4 12.674 6.847 7.291 1.00 14.31 H new ATOM 0 HG2 GLU A 4 10.508 6.152 8.823 1.00 20.50 H new ATOM 0 HG3 GLU A 4 10.908 7.714 9.509 1.00 20.50 H new ATOM 47 N ALA A 5 15.343 5.528 9.467 1.00 62.31 N ATOM 48 CA ALA A 5 16.768 5.347 9.215 1.00 14.05 C ATOM 49 C ALA A 5 17.222 3.947 9.613 1.00 31.22 C ATOM 50 O ALA A 5 18.177 3.410 9.051 1.00 1.50 O ATOM 51 CB ALA A 5 17.573 6.398 9.965 1.00 42.14 C ATOM 0 H ALA A 5 15.119 5.867 10.403 1.00 62.31 H new ATOM 0 HA ALA A 5 16.941 5.466 8.146 1.00 14.05 H new ATOM 0 HB1 ALA A 5 18.635 6.252 9.768 1.00 42.14 H new ATOM 0 HB2 ALA A 5 17.276 7.392 9.630 1.00 42.14 H new ATOM 0 HB3 ALA A 5 17.386 6.305 11.035 1.00 42.14 H new ATOM 57 N TYR A 6 16.533 3.360 10.585 1.00 13.24 N ATOM 58 CA TYR A 6 16.868 2.023 11.060 1.00 13.04 C ATOM 59 C TYR A 6 16.321 0.957 10.116 1.00 31.44 C ATOM 60 O TYR A 6 17.074 0.309 9.390 1.00 4.21 O ATOM 61 CB TYR A 6 16.313 1.806 12.469 1.00 22.33 C ATOM 62 CG TYR A 6 16.001 0.359 12.781 1.00 52.44 C ATOM 63 CD1 TYR A 6 17.018 -0.557 13.016 1.00 3.21 C ATOM 64 CD2 TYR A 6 14.687 -0.091 12.840 1.00 4.52 C ATOM 65 CE1 TYR A 6 16.737 -1.879 13.300 1.00 22.10 C ATOM 66 CE2 TYR A 6 14.397 -1.411 13.125 1.00 51.20 C ATOM 67 CZ TYR A 6 15.425 -2.301 13.354 1.00 62.24 C ATOM 68 OH TYR A 6 15.141 -3.617 13.638 1.00 60.44 O ATOM 0 H TYR A 6 15.739 3.789 11.060 1.00 13.24 H new ATOM 0 HA TYR A 6 17.954 1.936 11.087 1.00 13.04 H new ATOM 0 HB2 TYR A 6 17.035 2.178 13.196 1.00 22.33 H new ATOM 0 HB3 TYR A 6 15.406 2.398 12.588 1.00 22.33 H new ATOM 0 HD1 TYR A 6 18.046 -0.230 12.976 1.00 3.21 H new ATOM 0 HD2 TYR A 6 13.879 0.603 12.660 1.00 4.52 H new ATOM 0 HE1 TYR A 6 17.540 -2.579 13.479 1.00 22.10 H new ATOM 0 HE2 TYR A 6 13.371 -1.744 13.168 1.00 51.20 H new ATOM 0 HH TYR A 6 14.170 -3.749 13.639 1.00 60.44 H new ATOM 78 N ALA A 7 15.004 0.780 10.133 1.00 53.42 N ATOM 79 CA ALA A 7 14.354 -0.205 9.277 1.00 0.22 C ATOM 80 C ALA A 7 14.941 -0.181 7.870 1.00 75.42 C ATOM 81 O ALA A 7 15.207 -1.228 7.279 1.00 32.53 O ATOM 82 CB ALA A 7 12.854 0.045 9.230 1.00 32.41 C ATOM 0 H ALA A 7 14.366 1.306 10.730 1.00 53.42 H new ATOM 0 HA ALA A 7 14.533 -1.193 9.700 1.00 0.22 H new ATOM 0 HB1 ALA A 7 12.381 -0.698 8.587 1.00 32.41 H new ATOM 0 HB2 ALA A 7 12.441 -0.030 10.236 1.00 32.41 H new ATOM 0 HB3 ALA A 7 12.664 1.042 8.833 1.00 32.41 H new ATOM 88 N LYS A 8 15.139 1.019 7.336 1.00 1.25 N ATOM 89 CA LYS A 8 15.695 1.180 5.998 1.00 12.01 C ATOM 90 C LYS A 8 16.712 0.084 5.696 1.00 52.21 C ATOM 91 O LYS A 8 16.578 -0.646 4.714 1.00 61.03 O ATOM 92 CB LYS A 8 16.353 2.554 5.859 1.00 44.33 C ATOM 93 CG LYS A 8 16.924 2.818 4.476 1.00 55.22 C ATOM 94 CD LYS A 8 18.153 3.708 4.540 1.00 5.12 C ATOM 95 CE LYS A 8 19.283 3.161 3.680 1.00 12.25 C ATOM 96 NZ LYS A 8 18.930 3.164 2.234 1.00 72.12 N ATOM 0 H LYS A 8 14.922 1.896 7.810 1.00 1.25 H new ATOM 0 HA LYS A 8 14.878 1.101 5.280 1.00 12.01 H new ATOM 0 HB2 LYS A 8 15.618 3.325 6.093 1.00 44.33 H new ATOM 0 HB3 LYS A 8 17.152 2.641 6.595 1.00 44.33 H new ATOM 0 HG2 LYS A 8 17.184 1.871 4.002 1.00 55.22 H new ATOM 0 HG3 LYS A 8 16.165 3.289 3.852 1.00 55.22 H new ATOM 0 HD2 LYS A 8 17.894 4.713 4.206 1.00 5.12 H new ATOM 0 HD3 LYS A 8 18.489 3.792 5.573 1.00 5.12 H new ATOM 0 HE2 LYS A 8 20.181 3.759 3.836 1.00 12.25 H new ATOM 0 HE3 LYS A 8 19.519 2.144 3.994 1.00 12.25 H new ATOM 0 HZ1 LYS A 8 19.732 2.800 1.680 1.00 72.12 H new ATOM 0 HZ2 LYS A 8 18.099 2.559 2.078 1.00 72.12 H new ATOM 0 HZ3 LYS A 8 18.713 4.135 1.932 1.00 72.12 H new ATOM 110 N ARG A 9 17.727 -0.026 6.547 1.00 52.23 N ATOM 111 CA ARG A 9 18.766 -1.033 6.370 1.00 20.02 C ATOM 112 C ARG A 9 18.197 -2.438 6.546 1.00 51.10 C ATOM 113 O ARG A 9 18.147 -3.221 5.597 1.00 31.00 O ATOM 114 CB ARG A 9 19.903 -0.803 7.367 1.00 22.43 C ATOM 115 CG ARG A 9 20.860 0.304 6.956 1.00 70.53 C ATOM 116 CD ARG A 9 22.006 -0.235 6.113 1.00 34.11 C ATOM 117 NE ARG A 9 22.958 0.811 5.751 1.00 53.31 N ATOM 118 CZ ARG A 9 24.200 0.567 5.350 1.00 43.45 C ATOM 119 NH1 ARG A 9 24.638 -0.681 5.259 1.00 4.32 N ATOM 120 NH2 ARG A 9 25.007 1.573 5.037 1.00 4.31 N ATOM 0 H ARG A 9 17.852 0.570 7.366 1.00 52.23 H new ATOM 0 HA ARG A 9 19.156 -0.942 5.356 1.00 20.02 H new ATOM 0 HB2 ARG A 9 19.477 -0.561 8.341 1.00 22.43 H new ATOM 0 HB3 ARG A 9 20.463 -1.730 7.486 1.00 22.43 H new ATOM 0 HG2 ARG A 9 20.319 1.064 6.393 1.00 70.53 H new ATOM 0 HG3 ARG A 9 21.259 0.791 7.846 1.00 70.53 H new ATOM 0 HD2 ARG A 9 22.523 -1.021 6.664 1.00 34.11 H new ATOM 0 HD3 ARG A 9 21.606 -0.691 5.207 1.00 34.11 H new ATOM 0 HE ARG A 9 22.652 1.782 5.809 1.00 53.31 H new ATOM 0 HH11 ARG A 9 24.020 -1.457 5.497 1.00 4.32 H new ATOM 0 HH12 ARG A 9 25.593 -0.865 4.951 1.00 4.32 H new ATOM 0 HH21 ARG A 9 24.673 2.534 5.104 1.00 4.31 H new ATOM 0 HH22 ARG A 9 25.961 1.385 4.729 1.00 4.31 H new ATOM 134 N ILE A 10 17.770 -2.749 7.765 1.00 21.41 N ATOM 135 CA ILE A 10 17.204 -4.059 8.064 1.00 5.04 C ATOM 136 C ILE A 10 16.432 -4.610 6.871 1.00 53.12 C ATOM 137 O ILE A 10 16.866 -5.562 6.223 1.00 10.12 O ATOM 138 CB ILE A 10 16.268 -4.002 9.286 1.00 41.02 C ATOM 139 CG1 ILE A 10 16.779 -2.977 10.300 1.00 0.41 C ATOM 140 CG2 ILE A 10 16.150 -5.376 9.927 1.00 22.45 C ATOM 141 CD1 ILE A 10 18.254 -3.112 10.605 1.00 4.21 C ATOM 0 H ILE A 10 17.805 -2.112 8.561 1.00 21.41 H new ATOM 0 HA ILE A 10 18.041 -4.721 8.288 1.00 5.04 H new ATOM 0 HB ILE A 10 15.278 -3.692 8.952 1.00 41.02 H new ATOM 0 HG12 ILE A 10 16.585 -1.974 9.920 1.00 0.41 H new ATOM 0 HG13 ILE A 10 16.214 -3.081 11.226 1.00 0.41 H new ATOM 0 HG21 ILE A 10 15.485 -5.319 10.789 1.00 22.45 H new ATOM 0 HG22 ILE A 10 15.745 -6.082 9.202 1.00 22.45 H new ATOM 0 HG23 ILE A 10 17.135 -5.713 10.250 1.00 22.45 H new ATOM 0 HD11 ILE A 10 18.546 -2.353 11.331 1.00 4.21 H new ATOM 0 HD12 ILE A 10 18.452 -4.102 11.015 1.00 4.21 H new ATOM 0 HD13 ILE A 10 18.829 -2.978 9.689 1.00 4.21 H new ATOM 153 N ALA A 11 15.284 -4.003 6.585 1.00 64.24 N ATOM 154 CA ALA A 11 14.453 -4.430 5.466 1.00 33.34 C ATOM 155 C ALA A 11 15.307 -4.908 4.297 1.00 5.42 C ATOM 156 O ALA A 11 15.054 -5.966 3.723 1.00 54.21 O ATOM 157 CB ALA A 11 13.538 -3.297 5.026 1.00 41.11 C ATOM 0 H ALA A 11 14.909 -3.215 7.113 1.00 64.24 H new ATOM 0 HA ALA A 11 13.841 -5.268 5.800 1.00 33.34 H new ATOM 0 HB1 ALA A 11 12.923 -3.630 4.190 1.00 41.11 H new ATOM 0 HB2 ALA A 11 12.895 -3.006 5.856 1.00 41.11 H new ATOM 0 HB3 ALA A 11 14.140 -2.443 4.716 1.00 41.11 H new ATOM 163 N GLU A 12 16.320 -4.120 3.950 1.00 4.42 N ATOM 164 CA GLU A 12 17.211 -4.463 2.848 1.00 42.42 C ATOM 165 C GLU A 12 17.958 -5.761 3.136 1.00 25.51 C ATOM 166 O GLU A 12 17.799 -6.753 2.425 1.00 54.12 O ATOM 167 CB GLU A 12 18.210 -3.331 2.599 1.00 4.22 C ATOM 168 CG GLU A 12 17.876 -2.479 1.386 1.00 12.14 C ATOM 169 CD GLU A 12 19.110 -1.903 0.719 1.00 31.24 C ATOM 170 OE1 GLU A 12 19.969 -2.695 0.277 1.00 34.14 O ATOM 171 OE2 GLU A 12 19.217 -0.662 0.640 1.00 44.34 O ATOM 0 H GLU A 12 16.544 -3.241 4.416 1.00 4.42 H new ATOM 0 HA GLU A 12 16.603 -4.605 1.954 1.00 42.42 H new ATOM 0 HB2 GLU A 12 18.249 -2.692 3.481 1.00 4.22 H new ATOM 0 HB3 GLU A 12 19.205 -3.758 2.470 1.00 4.22 H new ATOM 0 HG2 GLU A 12 17.325 -3.082 0.664 1.00 12.14 H new ATOM 0 HG3 GLU A 12 17.218 -1.665 1.689 1.00 12.14 H new ATOM 178 N ALA A 13 18.775 -5.747 4.184 1.00 24.02 N ATOM 179 CA ALA A 13 19.546 -6.923 4.568 1.00 5.00 C ATOM 180 C ALA A 13 18.644 -8.141 4.735 1.00 50.22 C ATOM 181 O ALA A 13 19.112 -9.279 4.713 1.00 55.10 O ATOM 182 CB ALA A 13 20.315 -6.654 5.853 1.00 4.40 C ATOM 0 H ALA A 13 18.920 -4.934 4.782 1.00 24.02 H new ATOM 0 HA ALA A 13 20.257 -7.137 3.770 1.00 5.00 H new ATOM 0 HB1 ALA A 13 20.886 -7.541 6.128 1.00 4.40 H new ATOM 0 HB2 ALA A 13 20.996 -5.817 5.701 1.00 4.40 H new ATOM 0 HB3 ALA A 13 19.615 -6.412 6.652 1.00 4.40 H new ATOM 188 N MET A 14 17.349 -7.893 4.902 1.00 30.30 N ATOM 189 CA MET A 14 16.381 -8.971 5.072 1.00 2.11 C ATOM 190 C MET A 14 15.703 -9.307 3.748 1.00 43.24 C ATOM 191 O MET A 14 14.608 -9.868 3.725 1.00 42.21 O ATOM 192 CB MET A 14 15.329 -8.581 6.112 1.00 23.13 C ATOM 193 CG MET A 14 15.783 -8.800 7.547 1.00 51.44 C ATOM 194 SD MET A 14 14.500 -9.540 8.575 1.00 5.15 S ATOM 195 CE MET A 14 13.087 -8.534 8.131 1.00 10.40 C ATOM 0 H MET A 14 16.946 -6.956 4.923 1.00 30.30 H new ATOM 0 HA MET A 14 16.916 -9.854 5.420 1.00 2.11 H new ATOM 0 HB2 MET A 14 15.069 -7.531 5.978 1.00 23.13 H new ATOM 0 HB3 MET A 14 14.422 -9.159 5.934 1.00 23.13 H new ATOM 0 HG2 MET A 14 16.663 -9.443 7.552 1.00 51.44 H new ATOM 0 HG3 MET A 14 16.084 -7.845 7.979 1.00 51.44 H new ATOM 0 HE1 MET A 14 12.396 -8.485 8.973 1.00 10.40 H new ATOM 0 HE2 MET A 14 13.422 -7.528 7.877 1.00 10.40 H new ATOM 0 HE3 MET A 14 12.581 -8.976 7.272 1.00 10.40 H new