USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 Set 1.1: A 15 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00258) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -168:sc= -0.687 (180deg=-1.12) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.854 -0.590 -0.643 1.00 0.00 N ATOM 138 CA ALA A 9 -11.034 -0.267 -1.805 1.00 0.00 C ATOM 139 C ALA A 9 -9.865 0.631 -1.409 1.00 0.00 C ATOM 140 O ALA A 9 -8.829 0.646 -2.073 1.00 0.00 O ATOM 141 CB ALA A 9 -11.885 0.435 -2.867 1.00 0.00 C ATOM 0 HA ALA A 9 -10.637 -1.197 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.265 0.673 -3.731 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.699 -0.222 -3.174 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.298 1.355 -2.453 1.00 0.00 H new ATOM 147 N GLY A 10 -10.039 1.376 -0.322 1.00 0.00 N ATOM 148 CA GLY A 10 -8.990 2.271 0.151 1.00 0.00 C ATOM 149 C GLY A 10 -7.729 1.493 0.500 1.00 0.00 C ATOM 150 O GLY A 10 -6.697 1.642 -0.153 1.00 0.00 O ATOM 0 H GLY A 10 -10.888 1.378 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.765 3.011 -0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.340 2.817 1.027 1.00 0.00 H new ATOM 154 N LYS A 11 -7.818 0.655 1.529 1.00 0.00 N ATOM 155 CA LYS A 11 -6.672 -0.144 1.940 1.00 0.00 C ATOM 156 C LYS A 11 -6.031 -0.789 0.718 1.00 0.00 C ATOM 157 O LYS A 11 -4.816 -0.981 0.666 1.00 0.00 O ATOM 158 CB LYS A 11 -7.111 -1.227 2.926 1.00 0.00 C ATOM 159 CG LYS A 11 -7.752 -0.571 4.154 1.00 0.00 C ATOM 160 CD LYS A 11 -7.859 -1.593 5.293 1.00 0.00 C ATOM 161 CE LYS A 11 -6.574 -1.577 6.126 1.00 0.00 C ATOM 162 NZ LYS A 11 -6.607 -2.694 7.112 1.00 0.00 N ATOM 0 H LYS A 11 -8.661 0.514 2.086 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.945 0.505 2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.821 -1.902 2.449 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.253 -1.828 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.155 0.283 4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.742 -0.191 3.900 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.716 -1.359 5.925 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.027 -2.590 4.885 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.705 -1.677 5.476 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.476 -0.623 6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.734 -2.683 7.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.428 -2.579 7.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.681 -3.600 6.607 1.00 0.00 H new ATOM 176 N GLU A 12 -6.862 -1.111 -0.268 1.00 0.00 N ATOM 177 CA GLU A 12 -6.380 -1.722 -1.495 1.00 0.00 C ATOM 178 C GLU A 12 -5.831 -0.653 -2.433 1.00 0.00 C ATOM 179 O GLU A 12 -4.997 -0.935 -3.292 1.00 0.00 O ATOM 180 CB GLU A 12 -7.515 -2.479 -2.186 1.00 0.00 C ATOM 181 CG GLU A 12 -7.846 -3.743 -1.390 1.00 0.00 C ATOM 182 CD GLU A 12 -6.773 -4.801 -1.622 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.798 -5.423 -2.671 1.00 0.00 O ATOM 184 OE2 GLU A 12 -5.941 -4.975 -0.745 1.00 0.00 O ATOM 0 H GLU A 12 -7.870 -0.958 -0.239 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.583 -2.422 -1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.397 -1.843 -2.262 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.224 -2.743 -3.203 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.912 -3.507 -0.328 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.820 -4.128 -1.692 1.00 0.00 H new ATOM 191 N ALA A 13 -6.304 0.578 -2.256 1.00 0.00 N ATOM 192 CA ALA A 13 -5.850 1.686 -3.089 1.00 0.00 C ATOM 193 C ALA A 13 -4.576 2.295 -2.510 1.00 0.00 C ATOM 194 O ALA A 13 -3.790 2.914 -3.226 1.00 0.00 O ATOM 195 CB ALA A 13 -6.938 2.757 -3.174 1.00 0.00 C ATOM 0 H ALA A 13 -6.995 0.831 -1.550 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.640 1.306 -4.089 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.590 3.580 -3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.839 2.326 -3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.161 3.129 -2.174 1.00 0.00 H new ATOM 201 N ALA A 14 -4.381 2.112 -1.207 1.00 0.00 N ATOM 202 CA ALA A 14 -3.200 2.647 -0.535 1.00 0.00 C ATOM 203 C ALA A 14 -2.081 1.610 -0.511 1.00 0.00 C ATOM 204 O ALA A 14 -0.975 1.887 -0.046 1.00 0.00 O ATOM 205 CB ALA A 14 -3.554 3.050 0.898 1.00 0.00 C ATOM 0 H ALA A 14 -5.021 1.601 -0.599 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.857 3.523 -1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.668 3.448 1.393 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.333 3.812 0.880 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.913 2.177 1.443 1.00 0.00 H new ATOM 211 N LYS A 15 -2.374 0.414 -1.011 1.00 0.00 N ATOM 212 CA LYS A 15 -1.382 -0.654 -1.037 1.00 0.00 C ATOM 213 C LYS A 15 -0.204 -0.268 -1.927 1.00 0.00 C ATOM 214 O LYS A 15 0.945 -0.576 -1.615 1.00 0.00 O ATOM 215 CB LYS A 15 -2.018 -1.955 -1.542 1.00 0.00 C ATOM 216 CG LYS A 15 -2.194 -1.897 -3.062 1.00 0.00 C ATOM 217 CD LYS A 15 -3.083 -3.058 -3.517 1.00 0.00 C ATOM 218 CE LYS A 15 -3.368 -2.931 -5.014 1.00 0.00 C ATOM 219 NZ LYS A 15 -2.171 -3.373 -5.786 1.00 0.00 N ATOM 0 H LYS A 15 -3.282 0.161 -1.400 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.015 -0.810 -0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.391 -2.805 -1.273 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.984 -2.107 -1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.642 -0.946 -3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.223 -1.954 -3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.591 -4.008 -3.310 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.018 -3.054 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.232 -3.538 -5.283 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.613 -1.898 -5.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.370 -3.303 -6.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.361 -2.765 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.947 -4.359 -5.544 1.00 0.00 H new ATOM 233 N ALA A 16 -0.495 0.420 -3.027 1.00 0.00 N ATOM 234 CA ALA A 16 0.555 0.851 -3.941 1.00 0.00 C ATOM 235 C ALA A 16 1.608 1.620 -3.168 1.00 0.00 C ATOM 236 O ALA A 16 2.773 1.228 -3.109 1.00 0.00 O ATOM 237 CB ALA A 16 -0.036 1.752 -5.023 1.00 0.00 C ATOM 0 H ALA A 16 -1.439 0.688 -3.304 1.00 0.00 H new ATOM 0 HA ALA A 16 1.006 -0.024 -4.409 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.754 2.071 -5.703 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.794 1.202 -5.580 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.490 2.627 -4.559 1.00 0.00 H new ATOM 243 N ALA A 17 1.171 2.710 -2.561 1.00 0.00 N ATOM 244 CA ALA A 17 2.063 3.543 -1.766 1.00 0.00 C ATOM 245 C ALA A 17 2.816 2.683 -0.768 1.00 0.00 C ATOM 246 O ALA A 17 4.046 2.681 -0.724 1.00 0.00 O ATOM 247 CB ALA A 17 1.251 4.591 -1.009 1.00 0.00 C ATOM 0 H ALA A 17 0.207 3.040 -2.602 1.00 0.00 H new ATOM 0 HA ALA A 17 2.772 4.037 -2.431 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.922 5.212 -0.415 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.711 5.217 -1.720 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.539 4.094 -0.350 1.00 0.00 H new ATOM 253 N ALA A 18 2.049 1.959 0.029 1.00 0.00 N ATOM 254 CA ALA A 18 2.603 1.072 1.051 1.00 0.00 C ATOM 255 C ALA A 18 3.969 0.529 0.631 1.00 0.00 C ATOM 256 O ALA A 18 4.952 0.681 1.356 1.00 0.00 O ATOM 257 CB ALA A 18 1.642 -0.093 1.299 1.00 0.00 C ATOM 0 H ALA A 18 1.030 1.965 -0.009 1.00 0.00 H new ATOM 0 HA ALA A 18 2.731 1.648 1.968 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.058 -0.752 2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.681 0.294 1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.501 -0.652 0.374 1.00 0.00 H new ATOM 263 N LYS A 19 4.026 -0.099 -0.541 1.00 0.00 N ATOM 264 CA LYS A 19 5.282 -0.648 -1.032 1.00 0.00 C ATOM 265 C LYS A 19 6.180 0.472 -1.537 1.00 0.00 C ATOM 266 O LYS A 19 7.208 0.780 -0.935 1.00 0.00 O ATOM 267 CB LYS A 19 5.033 -1.646 -2.175 1.00 0.00 C ATOM 268 CG LYS A 19 3.772 -2.484 -1.902 1.00 0.00 C ATOM 269 CD LYS A 19 2.802 -2.336 -3.077 1.00 0.00 C ATOM 270 CE LYS A 19 1.594 -3.250 -2.863 1.00 0.00 C ATOM 271 NZ LYS A 19 0.765 -3.278 -4.101 1.00 0.00 N ATOM 0 H LYS A 19 3.227 -0.238 -1.160 1.00 0.00 H new ATOM 0 HA LYS A 19 5.768 -1.167 -0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.921 -1.108 -3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.896 -2.303 -2.285 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.040 -3.532 -1.767 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.296 -2.155 -0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.476 -1.300 -3.164 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.304 -2.592 -4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.927 -4.257 -2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.999 -2.893 -2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.150 -3.727 -3.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.606 -2.306 -4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.259 -3.821 -4.838 1.00 0.00 H new ATOM 285 N ALA A 20 5.777 1.077 -2.651 1.00 0.00 N ATOM 286 CA ALA A 20 6.546 2.169 -3.243 1.00 0.00 C ATOM 287 C ALA A 20 7.108 3.085 -2.160 1.00 0.00 C ATOM 288 O ALA A 20 8.098 3.784 -2.376 1.00 0.00 O ATOM 289 CB ALA A 20 5.656 2.980 -4.187 1.00 0.00 C ATOM 0 H ALA A 20 4.928 0.832 -3.160 1.00 0.00 H new ATOM 0 HA ALA A 20 7.377 1.739 -3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.236 3.793 -4.625 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.282 2.333 -4.980 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.816 3.393 -3.629 1.00 0.00 H new ATOM 295 N ALA A 21 6.470 3.073 -0.993 1.00 0.00 N ATOM 296 CA ALA A 21 6.912 3.904 0.122 1.00 0.00 C ATOM 297 C ALA A 21 7.936 3.158 0.972 1.00 0.00 C ATOM 298 O ALA A 21 9.098 3.555 1.055 1.00 0.00 O ATOM 299 CB ALA A 21 5.714 4.287 0.991 1.00 0.00 C ATOM 0 H ALA A 21 5.650 2.500 -0.796 1.00 0.00 H new ATOM 0 HA ALA A 21 7.375 4.805 -0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.051 4.907 1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.993 4.843 0.392 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.243 3.384 1.380 1.00 0.00 H new