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 Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= 0.417 (180deg=-0.485) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0137 (180deg=-0.263) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.898 -1.390 -0.998 1.00 0.00 N ATOM 138 CA ALA A 9 -11.186 -0.278 -1.617 1.00 0.00 C ATOM 139 C ALA A 9 -9.857 -0.025 -0.911 1.00 0.00 C ATOM 140 O ALA A 9 -8.934 0.548 -1.492 1.00 0.00 O ATOM 141 CB ALA A 9 -12.043 0.987 -1.557 1.00 0.00 C ATOM 0 HA ALA A 9 -10.986 -0.537 -2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.505 1.813 -2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.979 0.818 -2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.257 1.232 -0.517 1.00 0.00 H new ATOM 147 N GLY A 10 -9.767 -0.452 0.344 1.00 0.00 N ATOM 148 CA GLY A 10 -8.546 -0.262 1.118 1.00 0.00 C ATOM 149 C GLY A 10 -7.347 -0.878 0.408 1.00 0.00 C ATOM 150 O GLY A 10 -6.397 -0.179 0.060 1.00 0.00 O ATOM 0 H GLY A 10 -10.518 -0.928 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.373 0.803 1.275 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.662 -0.714 2.103 1.00 0.00 H new ATOM 154 N LYS A 11 -7.398 -2.188 0.191 1.00 0.00 N ATOM 155 CA LYS A 11 -6.305 -2.875 -0.486 1.00 0.00 C ATOM 156 C LYS A 11 -5.879 -2.082 -1.716 1.00 0.00 C ATOM 157 O LYS A 11 -4.695 -2.013 -2.048 1.00 0.00 O ATOM 158 CB LYS A 11 -6.745 -4.278 -0.906 1.00 0.00 C ATOM 159 CG LYS A 11 -6.840 -5.178 0.327 1.00 0.00 C ATOM 160 CD LYS A 11 -7.224 -6.596 -0.104 1.00 0.00 C ATOM 161 CE LYS A 11 -7.379 -7.483 1.132 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.773 -8.858 0.710 1.00 0.00 N ATOM 0 H LYS A 11 -8.174 -2.789 0.470 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.462 -2.957 0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.711 -4.231 -1.410 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.033 -4.695 -1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.886 -5.193 0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.582 -4.784 1.022 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.156 -6.576 -0.669 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.460 -7.006 -0.765 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.443 -7.516 1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.133 -7.066 1.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.879 -9.462 1.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.676 -8.818 0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.039 -9.254 0.089 1.00 0.00 H new ATOM 176 N GLU A 12 -6.858 -1.480 -2.381 1.00 0.00 N ATOM 177 CA GLU A 12 -6.589 -0.687 -3.569 1.00 0.00 C ATOM 178 C GLU A 12 -6.064 0.689 -3.173 1.00 0.00 C ATOM 179 O GLU A 12 -5.395 1.360 -3.961 1.00 0.00 O ATOM 180 CB GLU A 12 -7.868 -0.535 -4.393 1.00 0.00 C ATOM 181 CG GLU A 12 -8.282 -1.901 -4.945 1.00 0.00 C ATOM 182 CD GLU A 12 -7.279 -2.365 -5.995 1.00 0.00 C ATOM 183 OE1 GLU A 12 -7.367 -1.896 -7.118 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.439 -3.183 -5.662 1.00 0.00 O ATOM 0 H GLU A 12 -7.842 -1.527 -2.117 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.834 -1.195 -4.169 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.666 -0.123 -3.774 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.705 0.166 -5.211 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.336 -2.629 -4.135 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.278 -1.838 -5.384 1.00 0.00 H new ATOM 191 N ALA A 13 -6.369 1.104 -1.946 1.00 0.00 N ATOM 192 CA ALA A 13 -5.919 2.400 -1.455 1.00 0.00 C ATOM 193 C ALA A 13 -4.522 2.286 -0.854 1.00 0.00 C ATOM 194 O ALA A 13 -3.780 3.267 -0.790 1.00 0.00 O ATOM 195 CB ALA A 13 -6.890 2.922 -0.395 1.00 0.00 C ATOM 0 H ALA A 13 -6.922 0.565 -1.279 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.888 3.096 -2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.547 3.891 -0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.883 3.029 -0.832 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.933 2.219 0.437 1.00 0.00 H new ATOM 201 N ALA A 14 -4.168 1.082 -0.411 1.00 0.00 N ATOM 202 CA ALA A 14 -2.855 0.851 0.186 1.00 0.00 C ATOM 203 C ALA A 14 -1.851 0.401 -0.870 1.00 0.00 C ATOM 204 O ALA A 14 -0.646 0.376 -0.621 1.00 0.00 O ATOM 205 CB ALA A 14 -2.959 -0.215 1.279 1.00 0.00 C ATOM 0 H ALA A 14 -4.767 0.257 -0.453 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.508 1.788 0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.976 -0.382 1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.650 0.122 2.051 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.325 -1.146 0.846 1.00 0.00 H new ATOM 211 N LYS A 15 -2.352 0.046 -2.050 1.00 0.00 N ATOM 212 CA LYS A 15 -1.480 -0.401 -3.130 1.00 0.00 C ATOM 213 C LYS A 15 -0.410 0.647 -3.418 1.00 0.00 C ATOM 214 O LYS A 15 0.742 0.309 -3.690 1.00 0.00 O ATOM 215 CB LYS A 15 -2.301 -0.674 -4.396 1.00 0.00 C ATOM 216 CG LYS A 15 -2.667 0.646 -5.080 1.00 0.00 C ATOM 217 CD LYS A 15 -3.699 0.380 -6.179 1.00 0.00 C ATOM 218 CE LYS A 15 -3.950 1.667 -6.966 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.934 2.831 -6.035 1.00 0.00 N ATOM 0 H LYS A 15 -3.346 0.059 -2.281 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.991 -1.325 -2.820 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.730 -1.301 -5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.207 -1.223 -4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.070 1.347 -4.349 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.776 1.107 -5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.341 -0.403 -6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.630 0.023 -5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.186 1.791 -7.733 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.910 1.611 -7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.379 3.650 -6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.460 2.591 -5.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.951 3.065 -5.788 1.00 0.00 H new ATOM 233 N ALA A 16 -0.793 1.919 -3.346 1.00 0.00 N ATOM 234 CA ALA A 16 0.150 3.001 -3.591 1.00 0.00 C ATOM 235 C ALA A 16 1.334 2.856 -2.655 1.00 0.00 C ATOM 236 O ALA A 16 2.472 2.669 -3.087 1.00 0.00 O ATOM 237 CB ALA A 16 -0.530 4.349 -3.346 1.00 0.00 C ATOM 0 H ALA A 16 -1.741 2.222 -3.122 1.00 0.00 H new ATOM 0 HA ALA A 16 0.491 2.954 -4.625 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.181 5.154 -3.531 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.381 4.455 -4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.875 4.400 -2.313 1.00 0.00 H new ATOM 243 N ALA A 17 1.045 2.926 -1.366 1.00 0.00 N ATOM 244 CA ALA A 17 2.080 2.782 -0.351 1.00 0.00 C ATOM 245 C ALA A 17 2.910 1.546 -0.643 1.00 0.00 C ATOM 246 O ALA A 17 4.133 1.610 -0.771 1.00 0.00 O ATOM 247 CB ALA A 17 1.436 2.638 1.026 1.00 0.00 C ATOM 0 H ALA A 17 0.107 3.081 -0.997 1.00 0.00 H new ATOM 0 HA ALA A 17 2.718 3.666 -0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.214 2.531 1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.839 3.524 1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.795 1.757 1.037 1.00 0.00 H new ATOM 253 N ALA A 18 2.215 0.427 -0.746 1.00 0.00 N ATOM 254 CA ALA A 18 2.845 -0.861 -1.026 1.00 0.00 C ATOM 255 C ALA A 18 4.107 -0.692 -1.873 1.00 0.00 C ATOM 256 O ALA A 18 5.188 -1.132 -1.481 1.00 0.00 O ATOM 257 CB ALA A 18 1.852 -1.769 -1.758 1.00 0.00 C ATOM 0 H ALA A 18 1.202 0.380 -0.639 1.00 0.00 H new ATOM 0 HA ALA A 18 3.132 -1.312 -0.076 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.323 -2.730 -1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.972 -1.924 -1.134 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.553 -1.300 -2.696 1.00 0.00 H new ATOM 263 N LYS A 19 3.967 -0.055 -3.034 1.00 0.00 N ATOM 264 CA LYS A 19 5.109 0.156 -3.914 1.00 0.00 C ATOM 265 C LYS A 19 5.973 1.298 -3.396 1.00 0.00 C ATOM 266 O LYS A 19 7.086 1.084 -2.915 1.00 0.00 O ATOM 267 CB LYS A 19 4.645 0.486 -5.341 1.00 0.00 C ATOM 268 CG LYS A 19 3.400 -0.337 -5.715 1.00 0.00 C ATOM 269 CD LYS A 19 2.271 0.612 -6.129 1.00 0.00 C ATOM 270 CE LYS A 19 1.028 -0.199 -6.497 1.00 0.00 C ATOM 271 NZ LYS A 19 1.274 -0.931 -7.772 1.00 0.00 N ATOM 0 H LYS A 19 3.084 0.319 -3.382 1.00 0.00 H new ATOM 0 HA LYS A 19 5.691 -0.765 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.420 1.550 -5.418 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.449 0.278 -6.047 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.634 -1.021 -6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.086 -0.947 -4.868 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.042 1.298 -5.314 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.586 1.219 -6.978 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.791 -0.904 -5.700 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.168 0.462 -6.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.368 -1.258 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.738 -0.296 -8.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.888 -1.750 -7.589 1.00 0.00 H new ATOM 285 N ALA A 20 5.447 2.513 -3.505 1.00 0.00 N ATOM 286 CA ALA A 20 6.171 3.696 -3.049 1.00 0.00 C ATOM 287 C ALA A 20 6.878 3.421 -1.725 1.00 0.00 C ATOM 288 O ALA A 20 7.831 4.112 -1.363 1.00 0.00 O ATOM 289 CB ALA A 20 5.203 4.867 -2.879 1.00 0.00 C ATOM 0 H ALA A 20 4.528 2.705 -3.903 1.00 0.00 H new ATOM 0 HA ALA A 20 6.920 3.949 -3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.751 5.746 -2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.725 5.085 -3.834 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.442 4.606 -2.143 1.00 0.00 H new ATOM 295 N ALA A 21 6.403 2.409 -1.005 1.00 0.00 N ATOM 296 CA ALA A 21 6.996 2.051 0.279 1.00 0.00 C ATOM 297 C ALA A 21 8.216 1.158 0.077 1.00 0.00 C ATOM 298 O ALA A 21 9.344 1.555 0.369 1.00 0.00 O ATOM 299 CB ALA A 21 5.967 1.322 1.144 1.00 0.00 C ATOM 0 H ALA A 21 5.615 1.826 -1.286 1.00 0.00 H new ATOM 0 HA ALA A 21 7.309 2.967 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.418 1.058 2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.109 1.972 1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.640 0.415 0.635 1.00 0.00 H new