USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 109 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0446) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.562 11.047 17.955 1.00 0.00 N ATOM 2 CA GLY A 1 10.430 10.697 16.511 1.00 0.00 C ATOM 3 C GLY A 1 10.768 9.224 16.309 1.00 0.00 C ATOM 4 O GLY A 1 11.870 8.776 16.627 1.00 0.00 O ATOM 0 H1 GLY A 1 10.331 12.052 18.091 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.909 10.463 18.515 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.538 10.871 18.267 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.415 10.898 16.169 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.096 11.319 15.913 1.00 0.00 H new ATOM 10 N ILE A 2 9.805 8.482 15.775 1.00 0.00 N ATOM 11 CA ILE A 2 9.982 7.064 15.525 1.00 0.00 C ATOM 12 C ILE A 2 10.746 6.868 14.216 1.00 0.00 C ATOM 13 O ILE A 2 10.472 7.543 13.221 1.00 0.00 O ATOM 14 CB ILE A 2 8.598 6.400 15.453 1.00 0.00 C ATOM 15 CG1 ILE A 2 7.842 6.670 16.756 1.00 0.00 C ATOM 16 CG2 ILE A 2 8.744 4.886 15.279 1.00 0.00 C ATOM 17 CD1 ILE A 2 6.385 6.235 16.600 1.00 0.00 C ATOM 0 H ILE A 2 8.890 8.845 15.507 1.00 0.00 H new ATOM 0 HA ILE A 2 10.557 6.605 16.329 1.00 0.00 H new ATOM 0 HB ILE A 2 8.054 6.812 14.603 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.308 6.128 17.578 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.891 7.730 17.005 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.756 4.428 15.230 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.288 4.676 14.358 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.293 4.474 16.126 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.847 6.427 17.528 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.922 6.797 15.789 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.346 5.170 16.372 1.00 0.00 H new ATOM 29 N LEU A 3 11.716 5.956 14.234 1.00 0.00 N ATOM 30 CA LEU A 3 12.532 5.682 13.052 1.00 0.00 C ATOM 31 C LEU A 3 11.648 5.493 11.823 1.00 0.00 C ATOM 32 O LEU A 3 12.027 5.846 10.707 1.00 0.00 O ATOM 33 CB LEU A 3 13.356 4.410 13.296 1.00 0.00 C ATOM 34 CG LEU A 3 14.193 4.049 12.059 1.00 0.00 C ATOM 35 CD1 LEU A 3 15.139 5.205 11.699 1.00 0.00 C ATOM 36 CD2 LEU A 3 15.008 2.787 12.368 1.00 0.00 C ATOM 0 H LEU A 3 11.956 5.395 15.052 1.00 0.00 H new ATOM 0 HA LEU A 3 13.196 6.528 12.873 1.00 0.00 H new ATOM 0 HB2 LEU A 3 14.013 4.557 14.153 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.690 3.583 13.543 1.00 0.00 H new ATOM 0 HG LEU A 3 13.532 3.868 11.211 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.726 4.935 10.821 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.555 6.100 11.484 1.00 0.00 H new ATOM 0 HD13 LEU A 3 15.809 5.401 12.536 1.00 0.00 H new ATOM 0 HD21 LEU A 3 15.607 2.519 11.498 1.00 0.00 H new ATOM 0 HD22 LEU A 3 15.665 2.977 13.217 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.332 1.967 12.609 1.00 0.00 H new ATOM 48 N ASP A 4 10.477 4.920 12.046 1.00 0.00 N ATOM 49 CA ASP A 4 9.530 4.658 10.968 1.00 0.00 C ATOM 50 C ASP A 4 9.043 5.957 10.330 1.00 0.00 C ATOM 51 O ASP A 4 8.932 6.059 9.106 1.00 0.00 O ATOM 52 CB ASP A 4 8.336 3.885 11.530 1.00 0.00 C ATOM 53 CG ASP A 4 8.752 2.454 11.860 1.00 0.00 C ATOM 54 OD1 ASP A 4 8.019 1.801 12.583 1.00 0.00 O ATOM 55 OD2 ASP A 4 9.797 2.037 11.388 1.00 0.00 O ATOM 0 H ASP A 4 10.156 4.625 12.968 1.00 0.00 H new ATOM 0 HA ASP A 4 10.033 4.072 10.199 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.961 4.380 12.426 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.522 3.878 10.805 1.00 0.00 H new ATOM 60 N ALA A 5 8.747 6.940 11.169 1.00 0.00 N ATOM 61 CA ALA A 5 8.259 8.230 10.693 1.00 0.00 C ATOM 62 C ALA A 5 9.330 8.957 9.875 1.00 0.00 C ATOM 63 O ALA A 5 9.038 9.572 8.849 1.00 0.00 O ATOM 64 CB ALA A 5 7.865 9.094 11.892 1.00 0.00 C ATOM 0 H ALA A 5 8.836 6.870 12.183 1.00 0.00 H new ATOM 0 HA ALA A 5 7.395 8.057 10.052 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.500 10.059 11.541 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.080 8.593 12.459 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.734 9.246 12.532 1.00 0.00 H new ATOM 70 N ILE A 6 10.563 8.881 10.351 1.00 0.00 N ATOM 71 CA ILE A 6 11.689 9.533 9.687 1.00 0.00 C ATOM 72 C ILE A 6 11.913 8.958 8.291 1.00 0.00 C ATOM 73 O ILE A 6 12.170 9.692 7.333 1.00 0.00 O ATOM 74 CB ILE A 6 12.942 9.337 10.545 1.00 0.00 C ATOM 75 CG1 ILE A 6 12.787 10.144 11.836 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.190 9.810 9.789 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.854 9.719 12.847 1.00 0.00 C ATOM 0 H ILE A 6 10.814 8.372 11.199 1.00 0.00 H new ATOM 0 HA ILE A 6 11.472 10.595 9.575 1.00 0.00 H new ATOM 0 HB ILE A 6 13.058 8.278 10.775 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.879 11.209 11.623 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.793 9.988 12.256 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.071 9.663 10.414 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.298 9.235 8.869 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.089 10.868 9.546 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.738 10.297 13.764 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.741 8.658 13.071 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.844 9.898 12.428 1.00 0.00 H new ATOM 89 N LYS A 7 11.829 7.643 8.194 1.00 0.00 N ATOM 90 CA LYS A 7 12.030 6.950 6.934 1.00 0.00 C ATOM 91 C LYS A 7 10.986 7.358 5.898 1.00 0.00 C ATOM 92 O LYS A 7 11.303 7.546 4.720 1.00 0.00 O ATOM 93 CB LYS A 7 11.943 5.450 7.195 1.00 0.00 C ATOM 94 CG LYS A 7 13.175 4.972 7.985 1.00 0.00 C ATOM 95 CD LYS A 7 14.324 4.671 7.024 1.00 0.00 C ATOM 96 CE LYS A 7 15.547 4.189 7.799 1.00 0.00 C ATOM 97 NZ LYS A 7 16.630 3.862 6.830 1.00 0.00 N ATOM 0 H LYS A 7 11.621 7.029 8.981 1.00 0.00 H new ATOM 0 HA LYS A 7 13.008 7.216 6.533 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.035 5.223 7.753 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.878 4.913 6.249 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.478 5.737 8.700 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.926 4.079 8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.017 3.911 6.305 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.575 5.566 6.454 1.00 0.00 H new ATOM 0 HE2 LYS A 7 15.882 4.960 8.493 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.295 3.311 8.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.470 3.532 7.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.304 3.114 6.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 16.873 4.711 6.281 1.00 0.00 H new ATOM 111 N ALA A 8 9.744 7.476 6.344 1.00 0.00 N ATOM 112 CA ALA A 8 8.647 7.846 5.457 1.00 0.00 C ATOM 113 C ALA A 8 8.866 9.234 4.854 1.00 0.00 C ATOM 114 O ALA A 8 8.616 9.457 3.668 1.00 0.00 O ATOM 115 CB ALA A 8 7.340 7.842 6.247 1.00 0.00 C ATOM 0 H ALA A 8 9.469 7.321 7.314 1.00 0.00 H new ATOM 0 HA ALA A 8 8.603 7.121 4.644 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.516 8.118 5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.163 6.846 6.652 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.407 8.559 7.065 1.00 0.00 H new ATOM 121 N ILE A 9 9.320 10.163 5.684 1.00 0.00 N ATOM 122 CA ILE A 9 9.563 11.537 5.246 1.00 0.00 C ATOM 123 C ILE A 9 10.667 11.587 4.190 1.00 0.00 C ATOM 124 O ILE A 9 10.564 12.314 3.202 1.00 0.00 O ATOM 125 CB ILE A 9 9.952 12.382 6.464 1.00 0.00 C ATOM 126 CG1 ILE A 9 8.742 12.496 7.414 1.00 0.00 C ATOM 127 CG2 ILE A 9 10.425 13.777 6.033 1.00 0.00 C ATOM 128 CD1 ILE A 9 7.550 13.201 6.741 1.00 0.00 C ATOM 0 H ILE A 9 9.529 9.993 6.668 1.00 0.00 H new ATOM 0 HA ILE A 9 8.655 11.936 4.794 1.00 0.00 H new ATOM 0 HB ILE A 9 10.777 11.894 6.983 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.439 11.500 7.738 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.033 13.048 8.308 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.695 14.358 6.915 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.293 13.681 5.381 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.623 14.284 5.497 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.719 13.261 7.444 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.844 14.207 6.441 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.242 12.635 5.862 1.00 0.00 H new ATOM 140 N ALA A 10 11.724 10.819 4.415 1.00 0.00 N ATOM 141 CA ALA A 10 12.849 10.787 3.487 1.00 0.00 C ATOM 142 C ALA A 10 12.388 10.388 2.087 1.00 0.00 C ATOM 143 O ALA A 10 12.762 11.013 1.093 1.00 0.00 O ATOM 144 CB ALA A 10 13.888 9.783 3.985 1.00 0.00 C ATOM 0 H ALA A 10 11.827 10.212 5.228 1.00 0.00 H new ATOM 0 HA ALA A 10 13.286 11.784 3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.730 9.757 3.293 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.239 10.082 4.973 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.437 8.792 4.045 1.00 0.00 H new ATOM 150 N LYS A 11 11.581 9.339 2.022 1.00 0.00 N ATOM 151 CA LYS A 11 11.071 8.849 0.750 1.00 0.00 C ATOM 152 C LYS A 11 10.203 9.894 0.060 1.00 0.00 C ATOM 153 O LYS A 11 10.276 10.075 -1.158 1.00 0.00 O ATOM 154 CB LYS A 11 10.264 7.597 0.989 1.00 0.00 C ATOM 155 CG LYS A 11 11.191 6.493 1.508 1.00 0.00 C ATOM 156 CD LYS A 11 10.519 5.150 1.328 1.00 0.00 C ATOM 157 CE LYS A 11 11.442 4.043 1.843 1.00 0.00 C ATOM 158 NZ LYS A 11 11.393 4.012 3.333 1.00 0.00 N ATOM 0 H LYS A 11 11.265 8.811 2.835 1.00 0.00 H new ATOM 0 HA LYS A 11 11.918 8.633 0.099 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.472 7.793 1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.781 7.279 0.065 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.138 6.514 0.968 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.420 6.660 2.561 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.573 5.130 1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.288 4.985 0.276 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.134 3.079 1.438 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.463 4.219 1.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.910 3.179 3.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.832 4.875 3.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.403 3.961 3.647 1.00 0.00 H new ATOM 172 N ALA A 12 9.379 10.570 0.848 1.00 0.00 N ATOM 173 CA ALA A 12 8.489 11.595 0.319 1.00 0.00 C ATOM 174 C ALA A 12 9.286 12.760 -0.267 1.00 0.00 C ATOM 175 O ALA A 12 8.931 13.310 -1.310 1.00 0.00 O ATOM 176 CB ALA A 12 7.593 12.111 1.443 1.00 0.00 C ATOM 0 H ALA A 12 9.308 10.428 1.856 1.00 0.00 H new ATOM 0 HA ALA A 12 7.884 11.155 -0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.925 12.879 1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.003 11.287 1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.210 12.536 2.234 1.00 0.00 H new ATOM 182 N ALA A 13 10.355 13.139 0.426 1.00 0.00 N ATOM 183 CA ALA A 13 11.197 14.248 -0.014 1.00 0.00 C ATOM 184 C ALA A 13 11.863 13.943 -1.352 1.00 0.00 C ATOM 185 O ALA A 13 11.992 14.819 -2.210 1.00 0.00 O ATOM 186 CB ALA A 13 12.270 14.525 1.041 1.00 0.00 C ATOM 0 H ALA A 13 10.659 12.696 1.293 1.00 0.00 H new ATOM 0 HA ALA A 13 10.564 15.126 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.898 15.353 0.712 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.793 14.785 1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.884 13.635 1.177 1.00 0.00 H new ATOM 192 N GLY A 14 12.283 12.699 -1.524 1.00 0.00 N ATOM 193 CA GLY A 14 12.937 12.283 -2.759 1.00 0.00 C ATOM 194 C GLY A 14 13.068 10.767 -2.823 1.00 0.00 C ATOM 195 O GLY A 14 14.105 10.215 -2.454 1.00 0.00 O ATOM 0 H GLY A 14 12.184 11.961 -0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 14 12.364 12.639 -3.616 1.00 0.00 H new ATOM 0 HA3 GLY A 14 13.924 12.740 -2.824 1.00 0.00 H new HETATM 199 N NH2 A 15 12.072 10.055 -3.272 1.00 0.00 N TER 202 NH2 A 15