USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 112 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -150:sc= 0 (180deg=-0.498) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.570 -2.875 -1.605 1.00 0.00 N ATOM 2 CA GLY A 1 1.964 -2.166 -0.400 1.00 0.00 C ATOM 3 C GLY A 1 1.545 -2.887 0.867 1.00 0.00 C ATOM 4 O GLY A 1 0.631 -3.712 0.842 1.00 0.00 O ATOM 0 H1 GLY A 1 2.253 -2.676 -2.364 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.551 -3.897 -1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.046 -2.035 -0.398 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.523 -1.169 -0.409 1.00 0.00 H new ATOM 8 N PRO A 2 2.202 -2.594 2.003 1.00 0.00 N ATOM 9 CA PRO A 2 1.888 -3.221 3.279 1.00 0.00 C ATOM 10 C PRO A 2 0.745 -2.515 4.011 1.00 0.00 C ATOM 11 O PRO A 2 -0.411 -2.922 3.904 1.00 0.00 O ATOM 12 CB PRO A 2 3.202 -3.108 4.053 1.00 0.00 C ATOM 13 CG PRO A 2 3.922 -1.930 3.472 1.00 0.00 C ATOM 14 CD PRO A 2 3.303 -1.625 2.127 1.00 0.00 C ATOM 0 HA PRO A 2 1.540 -4.247 3.164 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.017 -2.966 5.118 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.795 -4.017 3.951 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.840 -1.068 4.134 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.984 -2.148 3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.937 -0.599 2.081 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.027 -1.741 1.321 1.00 0.00 H new ATOM 22 N LYS A 3 1.066 -1.458 4.752 1.00 0.00 N ATOM 23 CA LYS A 3 0.055 -0.710 5.489 1.00 0.00 C ATOM 24 C LYS A 3 -0.511 0.425 4.639 1.00 0.00 C ATOM 25 O LYS A 3 0.055 1.517 4.589 1.00 0.00 O ATOM 26 CB LYS A 3 0.646 -0.152 6.786 1.00 0.00 C ATOM 27 CG LYS A 3 -0.176 -0.486 8.020 1.00 0.00 C ATOM 28 CD LYS A 3 0.590 -0.186 9.298 1.00 0.00 C ATOM 29 CE LYS A 3 0.185 -1.123 10.425 1.00 0.00 C ATOM 30 NZ LYS A 3 -0.029 -0.392 11.705 1.00 0.00 N ATOM 0 H LYS A 3 2.016 -1.102 4.857 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.758 -1.392 5.736 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.655 -0.544 6.914 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.733 0.931 6.700 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.103 0.087 8.007 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.453 -1.540 8.000 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.660 -0.280 9.112 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.408 0.846 9.599 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.730 -1.648 10.150 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.958 -1.879 10.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.304 -1.066 12.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.851 0.089 11.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.784 0.313 11.580 1.00 0.00 H new ATOM 44 N GLY A 4 -1.630 0.159 3.973 1.00 0.00 N ATOM 45 CA GLY A 4 -2.251 1.170 3.135 1.00 0.00 C ATOM 46 C GLY A 4 -3.703 0.862 2.826 1.00 0.00 C ATOM 47 O GLY A 4 -4.299 -0.029 3.432 1.00 0.00 O ATOM 0 H GLY A 4 -2.118 -0.737 3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.187 2.138 3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.695 1.254 2.201 1.00 0.00 H new ATOM 51 N ASP A 5 -4.274 1.601 1.879 1.00 0.00 N ATOM 52 CA ASP A 5 -5.666 1.404 1.488 1.00 0.00 C ATOM 53 C ASP A 5 -5.772 0.718 0.126 1.00 0.00 C ATOM 54 O ASP A 5 -6.864 0.354 -0.309 1.00 0.00 O ATOM 55 CB ASP A 5 -6.400 2.746 1.453 1.00 0.00 C ATOM 56 CG ASP A 5 -7.135 3.037 2.747 1.00 0.00 C ATOM 57 OD1 ASP A 5 -7.487 2.073 3.458 1.00 0.00 O ATOM 58 OD2 ASP A 5 -7.357 4.228 3.049 1.00 0.00 O ATOM 0 H ASP A 5 -3.794 2.342 1.368 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.132 0.756 2.231 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.683 3.544 1.258 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.111 2.747 0.627 1.00 0.00 H new ATOM 63 N PHE A 6 -4.635 0.544 -0.544 1.00 0.00 N ATOM 64 CA PHE A 6 -4.610 -0.099 -1.853 1.00 0.00 C ATOM 65 C PHE A 6 -3.957 -1.477 -1.767 1.00 0.00 C ATOM 66 O PHE A 6 -2.744 -1.607 -1.927 1.00 0.00 O ATOM 67 CB PHE A 6 -3.854 0.773 -2.858 1.00 0.00 C ATOM 68 CG PHE A 6 -4.562 2.055 -3.191 1.00 0.00 C ATOM 69 CD1 PHE A 6 -4.957 2.326 -4.491 1.00 0.00 C ATOM 70 CD2 PHE A 6 -4.833 2.989 -2.203 1.00 0.00 C ATOM 71 CE1 PHE A 6 -5.609 3.505 -4.800 1.00 0.00 C ATOM 72 CE2 PHE A 6 -5.484 4.169 -2.507 1.00 0.00 C ATOM 73 CZ PHE A 6 -5.873 4.427 -3.807 1.00 0.00 C ATOM 0 H PHE A 6 -3.721 0.839 -0.202 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.639 -0.222 -2.191 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.868 1.006 -2.456 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.698 0.205 -3.775 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.753 1.608 -5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.532 2.792 -1.185 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.912 3.705 -5.817 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.689 4.889 -1.729 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.383 5.349 -4.046 1.00 0.00 H new ATOM 83 N PRO A 7 -4.757 -2.528 -1.508 1.00 0.00 N ATOM 84 CA PRO A 7 -4.254 -3.900 -1.396 1.00 0.00 C ATOM 85 C PRO A 7 -3.235 -4.245 -2.478 1.00 0.00 C ATOM 86 O PRO A 7 -3.529 -4.165 -3.670 1.00 0.00 O ATOM 87 CB PRO A 7 -5.518 -4.740 -1.561 1.00 0.00 C ATOM 88 CG PRO A 7 -6.608 -3.887 -1.011 1.00 0.00 C ATOM 89 CD PRO A 7 -6.218 -2.459 -1.301 1.00 0.00 C ATOM 0 HA PRO A 7 -3.725 -4.068 -0.458 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.697 -4.986 -2.608 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.441 -5.683 -1.020 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.564 -4.131 -1.475 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.724 -4.048 0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.730 -2.076 -2.184 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.474 -1.798 -0.473 1.00 0.00 H new ATOM 97 N ASP A 8 -2.036 -4.630 -2.052 1.00 0.00 N ATOM 98 CA ASP A 8 -0.973 -4.989 -2.984 1.00 0.00 C ATOM 99 C ASP A 8 -0.211 -6.219 -2.501 1.00 0.00 C ATOM 100 O ASP A 8 -0.129 -7.226 -3.205 1.00 0.00 O ATOM 101 CB ASP A 8 -0.005 -3.818 -3.178 1.00 0.00 C ATOM 102 CG ASP A 8 0.287 -3.071 -1.889 1.00 0.00 C ATOM 103 OD1 ASP A 8 -0.628 -2.673 -1.167 1.00 0.00 O ATOM 0 H ASP A 8 -1.776 -4.701 -1.068 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.438 -5.225 -3.941 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.930 -4.192 -3.595 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.424 -3.124 -3.907 1.00 0.00 H new ATOM 108 N VAL A 9 0.345 -6.134 -1.296 1.00 0.00 N ATOM 109 CA VAL A 9 1.099 -7.244 -0.724 1.00 0.00 C ATOM 110 C VAL A 9 0.897 -7.327 0.785 1.00 0.00 C ATOM 111 O VAL A 9 1.797 -7.732 1.521 1.00 0.00 O ATOM 112 CB VAL A 9 2.606 -7.114 -1.023 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.335 -8.403 -0.671 1.00 0.00 C ATOM 114 CG2 VAL A 9 2.832 -6.746 -2.482 1.00 0.00 C ATOM 0 H VAL A 9 0.288 -5.310 -0.698 1.00 0.00 H new ATOM 0 HA VAL A 9 0.721 -8.155 -1.189 1.00 0.00 H new ATOM 0 HB VAL A 9 3.012 -6.314 -0.404 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.397 -8.292 -0.889 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.203 -8.618 0.389 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.928 -9.224 -1.261 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.901 -6.659 -2.674 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.411 -7.521 -3.122 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.346 -5.794 -2.697 1.00 0.00 H new ATOM 124 N GLY A 10 -0.291 -6.943 1.239 1.00 0.00 N ATOM 125 CA GLY A 10 -0.591 -6.983 2.658 1.00 0.00 C ATOM 126 C GLY A 10 -1.892 -6.283 2.996 1.00 0.00 C ATOM 127 O GLY A 10 -2.974 -6.831 2.781 1.00 0.00 O ATOM 0 H GLY A 10 -1.052 -6.605 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.645 -8.021 2.986 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.224 -6.516 3.212 1.00 0.00 H new ATOM 131 N ASP A 11 -1.788 -5.068 3.524 1.00 0.00 N ATOM 132 CA ASP A 11 -2.967 -4.291 3.890 1.00 0.00 C ATOM 133 C ASP A 11 -3.310 -3.283 2.799 1.00 0.00 C ATOM 134 O ASP A 11 -4.482 -3.005 2.543 1.00 0.00 O ATOM 135 CB ASP A 11 -2.735 -3.566 5.217 1.00 0.00 C ATOM 136 CG ASP A 11 -3.981 -3.531 6.081 1.00 0.00 C ATOM 137 OD1 ASP A 11 -3.848 -3.329 7.306 1.00 0.00 O ATOM 138 OD2 ASP A 11 -5.089 -3.703 5.532 1.00 0.00 O ATOM 0 H ASP A 11 -0.900 -4.600 3.708 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.805 -4.978 4.003 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.931 -4.061 5.763 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.405 -2.546 5.018 1.00 0.00 H new ATOM 143 N GLY A 12 -2.281 -2.739 2.158 1.00 0.00 N ATOM 144 CA GLY A 12 -2.495 -1.770 1.100 1.00 0.00 C ATOM 145 C GLY A 12 -1.273 -0.910 0.839 1.00 0.00 C ATOM 146 O GLY A 12 -0.289 -0.976 1.576 1.00 0.00 O ATOM 0 H GLY A 12 -1.303 -2.952 2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.769 -2.293 0.184 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.336 -1.129 1.365 1.00 0.00 H new ATOM 150 N ARG A 13 -1.336 -0.102 -0.215 1.00 0.00 N ATOM 151 CA ARG A 13 -0.228 0.776 -0.577 1.00 0.00 C ATOM 152 C ARG A 13 -0.643 2.241 -0.482 1.00 0.00 C ATOM 153 O ARG A 13 -1.830 2.556 -0.399 1.00 0.00 O ATOM 154 CB ARG A 13 0.256 0.462 -1.994 1.00 0.00 C ATOM 155 CG ARG A 13 1.712 0.824 -2.235 1.00 0.00 C ATOM 156 CD ARG A 13 2.211 0.273 -3.562 1.00 0.00 C ATOM 157 NE ARG A 13 1.272 0.534 -4.651 1.00 0.00 N ATOM 158 CZ ARG A 13 1.276 -0.126 -5.807 1.00 0.00 C ATOM 159 NH1 ARG A 13 2.167 -1.084 -6.030 1.00 0.00 N ATOM 160 NH2 ARG A 13 0.387 0.174 -6.744 1.00 0.00 N ATOM 0 H ARG A 13 -2.144 -0.037 -0.834 1.00 0.00 H new ATOM 0 HA ARG A 13 0.587 0.601 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.118 -0.602 -2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.366 1.000 -2.709 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.825 1.908 -2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.325 0.432 -1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.176 0.720 -3.800 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.371 -0.801 -3.471 1.00 0.00 H new ATOM 0 HE ARG A 13 0.573 1.265 -4.517 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.854 -1.318 -5.313 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.165 -1.586 -6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.299 0.910 -6.579 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.390 -0.331 -7.630 1.00 0.00 H new ATOM 174 N ILE A 14 0.344 3.132 -0.495 1.00 0.00 N ATOM 175 CA ILE A 14 0.081 4.564 -0.411 1.00 0.00 C ATOM 176 C ILE A 14 0.519 5.279 -1.686 1.00 0.00 C ATOM 177 O ILE A 14 -0.139 6.214 -2.142 1.00 0.00 O ATOM 178 CB ILE A 14 0.804 5.198 0.792 1.00 0.00 C ATOM 179 CG1 ILE A 14 2.310 4.951 0.699 1.00 0.00 C ATOM 180 CG2 ILE A 14 0.249 4.643 2.095 1.00 0.00 C ATOM 181 CD1 ILE A 14 3.095 5.562 1.839 1.00 0.00 C ATOM 0 H ILE A 14 1.332 2.888 -0.563 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.995 4.681 -0.282 1.00 0.00 H new ATOM 0 HB ILE A 14 0.631 6.274 0.775 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.493 3.877 0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.679 5.356 -0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.770 5.100 2.936 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.816 4.867 2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.395 3.563 2.122 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.155 5.347 1.707 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.942 6.641 1.849 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.754 5.139 2.784 1.00 0.00 H new ATOM 193 N LEU A 15 1.633 4.831 -2.257 1.00 0.00 N ATOM 194 CA LEU A 15 2.158 5.427 -3.480 1.00 0.00 C ATOM 195 C LEU A 15 2.297 4.377 -4.578 1.00 0.00 C ATOM 196 O LEU A 15 2.640 3.226 -4.309 1.00 0.00 O ATOM 197 CB LEU A 15 3.514 6.084 -3.212 1.00 0.00 C ATOM 198 CG LEU A 15 4.189 6.701 -4.438 1.00 0.00 C ATOM 199 CD1 LEU A 15 3.366 7.862 -4.974 1.00 0.00 C ATOM 200 CD2 LEU A 15 5.599 7.158 -4.095 1.00 0.00 C ATOM 0 H LEU A 15 2.189 4.058 -1.892 1.00 0.00 H new ATOM 0 HA LEU A 15 1.454 6.189 -3.815 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.381 6.861 -2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.184 5.338 -2.785 1.00 0.00 H new ATOM 0 HG LEU A 15 4.253 5.940 -5.215 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.862 8.288 -5.846 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.376 7.506 -5.258 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.269 8.626 -4.203 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.065 7.595 -4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.557 7.904 -3.301 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.187 6.304 -3.759 1.00 0.00 H new ATOM 212 N ALA A 16 2.026 4.781 -5.815 1.00 0.00 N ATOM 213 CA ALA A 16 2.121 3.874 -6.952 1.00 0.00 C ATOM 214 C ALA A 16 2.722 4.575 -8.166 1.00 0.00 C ATOM 215 O ALA A 16 2.163 4.531 -9.262 1.00 0.00 O ATOM 216 CB ALA A 16 0.749 3.309 -7.289 1.00 0.00 C ATOM 0 H ALA A 16 1.739 5.730 -6.055 1.00 0.00 H new ATOM 0 HA ALA A 16 2.783 3.053 -6.678 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.833 2.633 -8.140 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.359 2.764 -6.430 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.071 4.125 -7.539 1.00 0.00 H new ATOM 222 N GLY A 17 3.866 5.220 -7.963 1.00 0.00 N ATOM 223 CA GLY A 17 4.524 5.920 -9.051 1.00 0.00 C ATOM 224 C GLY A 17 5.046 4.976 -10.115 1.00 0.00 C ATOM 225 O GLY A 17 4.221 4.303 -10.768 1.00 0.00 O ATOM 226 OXT GLY A 17 6.280 4.910 -10.297 1.00 0.00 O ATOM 0 H GLY A 17 4.349 5.271 -7.066 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.824 6.622 -9.504 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.351 6.508 -8.653 1.00 0.00 H new TER 230 GLY A 17