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+ -145:sc= 0.0495 (180deg=-0.367) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0.472 (180deg=-0.133) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.798 -2.182 -2.876 1.00 0.00 N ATOM 138 CA ALA A 9 -11.342 -0.893 -3.367 1.00 0.00 C ATOM 139 C ALA A 9 -10.098 -0.437 -2.613 1.00 0.00 C ATOM 140 O ALA A 9 -9.040 -0.230 -3.208 1.00 0.00 O ATOM 141 CB ALA A 9 -12.449 0.150 -3.207 1.00 0.00 C ATOM 0 HA ALA A 9 -11.092 -0.999 -4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.098 1.113 -3.578 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.326 -0.160 -3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.713 0.241 -2.153 1.00 0.00 H new ATOM 147 N GLY A 10 -10.232 -0.279 -1.300 1.00 0.00 N ATOM 148 CA GLY A 10 -9.113 0.155 -0.473 1.00 0.00 C ATOM 149 C GLY A 10 -7.856 -0.642 -0.797 1.00 0.00 C ATOM 150 O GLY A 10 -6.842 -0.079 -1.207 1.00 0.00 O ATOM 0 H GLY A 10 -11.099 -0.444 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.927 1.217 -0.634 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.365 0.032 0.580 1.00 0.00 H new ATOM 154 N LYS A 11 -7.928 -1.956 -0.611 1.00 0.00 N ATOM 155 CA LYS A 11 -6.785 -2.815 -0.892 1.00 0.00 C ATOM 156 C LYS A 11 -6.176 -2.442 -2.239 1.00 0.00 C ATOM 157 O LYS A 11 -4.956 -2.439 -2.402 1.00 0.00 O ATOM 158 CB LYS A 11 -7.228 -4.286 -0.901 1.00 0.00 C ATOM 159 CG LYS A 11 -6.075 -5.184 -0.445 1.00 0.00 C ATOM 160 CD LYS A 11 -6.568 -6.631 -0.330 1.00 0.00 C ATOM 161 CE LYS A 11 -5.581 -7.446 0.509 1.00 0.00 C ATOM 162 NZ LYS A 11 -6.130 -8.814 0.729 1.00 0.00 N ATOM 0 H LYS A 11 -8.756 -2.444 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.033 -2.677 -0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.086 -4.420 -0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.548 -4.572 -1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.251 -5.125 -1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.692 -4.842 0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.556 -6.653 0.129 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.668 -7.072 -1.322 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.618 -7.506 0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.407 -6.954 1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.460 -9.369 1.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.039 -8.747 1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.274 -9.282 -0.189 1.00 0.00 H new ATOM 176 N GLU A 12 -7.037 -2.113 -3.196 1.00 0.00 N ATOM 177 CA GLU A 12 -6.580 -1.723 -4.519 1.00 0.00 C ATOM 178 C GLU A 12 -6.132 -0.267 -4.505 1.00 0.00 C ATOM 179 O GLU A 12 -5.355 0.164 -5.355 1.00 0.00 O ATOM 180 CB GLU A 12 -7.704 -1.908 -5.541 1.00 0.00 C ATOM 181 CG GLU A 12 -7.884 -3.397 -5.842 1.00 0.00 C ATOM 182 CD GLU A 12 -6.744 -3.892 -6.725 1.00 0.00 C ATOM 183 OE1 GLU A 12 -5.905 -3.082 -7.085 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.726 -5.073 -7.028 1.00 0.00 O ATOM 0 H GLU A 12 -8.050 -2.109 -3.078 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.738 -2.355 -4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.633 -1.490 -5.154 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.468 -1.367 -6.458 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.907 -3.964 -4.912 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.839 -3.563 -6.340 1.00 0.00 H new ATOM 191 N ALA A 13 -6.623 0.487 -3.526 1.00 0.00 N ATOM 192 CA ALA A 13 -6.259 1.893 -3.405 1.00 0.00 C ATOM 193 C ALA A 13 -4.952 2.032 -2.632 1.00 0.00 C ATOM 194 O ALA A 13 -4.245 3.031 -2.760 1.00 0.00 O ATOM 195 CB ALA A 13 -7.369 2.663 -2.686 1.00 0.00 C ATOM 0 H ALA A 13 -7.268 0.151 -2.811 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.127 2.307 -4.405 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.087 3.713 -2.601 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.296 2.581 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.516 2.245 -1.690 1.00 0.00 H new ATOM 201 N ALA A 14 -4.638 1.019 -1.825 1.00 0.00 N ATOM 202 CA ALA A 14 -3.413 1.036 -1.032 1.00 0.00 C ATOM 203 C ALA A 14 -2.265 0.382 -1.798 1.00 0.00 C ATOM 204 O ALA A 14 -1.104 0.493 -1.403 1.00 0.00 O ATOM 205 CB ALA A 14 -3.636 0.293 0.285 1.00 0.00 C ATOM 0 H ALA A 14 -5.211 0.184 -1.705 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.151 2.074 -0.827 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.718 0.309 0.872 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.434 0.779 0.846 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.915 -0.740 0.077 1.00 0.00 H new ATOM 211 N LYS A 15 -2.595 -0.298 -2.892 1.00 0.00 N ATOM 212 CA LYS A 15 -1.578 -0.963 -3.699 1.00 0.00 C ATOM 213 C LYS A 15 -0.455 0.008 -4.050 1.00 0.00 C ATOM 214 O LYS A 15 0.690 -0.400 -4.241 1.00 0.00 O ATOM 215 CB LYS A 15 -2.206 -1.527 -4.981 1.00 0.00 C ATOM 216 CG LYS A 15 -2.462 -0.397 -5.984 1.00 0.00 C ATOM 217 CD LYS A 15 -3.227 -0.948 -7.190 1.00 0.00 C ATOM 218 CE LYS A 15 -3.177 0.066 -8.335 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.673 1.387 -7.855 1.00 0.00 N ATOM 0 H LYS A 15 -3.549 -0.403 -3.237 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.158 -1.785 -3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.544 -2.272 -5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.142 -2.033 -4.744 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.034 0.401 -5.511 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.516 0.038 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.790 -1.894 -7.509 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.262 -1.151 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.156 0.162 -8.705 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.787 -0.282 -9.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.189 1.864 -8.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.310 1.245 -7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.867 1.975 -7.562 1.00 0.00 H new ATOM 233 N ALA A 16 -0.787 1.294 -4.120 1.00 0.00 N ATOM 234 CA ALA A 16 0.209 2.310 -4.436 1.00 0.00 C ATOM 235 C ALA A 16 1.314 2.275 -3.396 1.00 0.00 C ATOM 236 O ALA A 16 2.471 1.986 -3.701 1.00 0.00 O ATOM 237 CB ALA A 16 -0.442 3.693 -4.444 1.00 0.00 C ATOM 0 H ALA A 16 -1.729 1.654 -3.964 1.00 0.00 H new ATOM 0 HA ALA A 16 0.628 2.107 -5.422 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.309 4.447 -4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.232 3.719 -5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.867 3.901 -3.462 1.00 0.00 H new ATOM 243 N ALA A 17 0.935 2.555 -2.157 1.00 0.00 N ATOM 244 CA ALA A 17 1.886 2.538 -1.054 1.00 0.00 C ATOM 245 C ALA A 17 2.708 1.264 -1.107 1.00 0.00 C ATOM 246 O ALA A 17 3.938 1.292 -1.106 1.00 0.00 O ATOM 247 CB ALA A 17 1.134 2.587 0.272 1.00 0.00 C ATOM 0 H ALA A 17 -0.020 2.796 -1.891 1.00 0.00 H new ATOM 0 HA ALA A 17 2.543 3.404 -1.138 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.848 2.574 1.096 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.541 3.500 0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.475 1.722 0.349 1.00 0.00 H new ATOM 253 N ALA A 18 1.995 0.152 -1.152 1.00 0.00 N ATOM 254 CA ALA A 18 2.613 -1.170 -1.208 1.00 0.00 C ATOM 255 C ALA A 18 3.967 -1.122 -1.916 1.00 0.00 C ATOM 256 O ALA A 18 4.969 -1.601 -1.385 1.00 0.00 O ATOM 257 CB ALA A 18 1.681 -2.140 -1.941 1.00 0.00 C ATOM 0 H ALA A 18 0.975 0.135 -1.151 1.00 0.00 H new ATOM 0 HA ALA A 18 2.778 -1.513 -0.187 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.143 -3.127 -1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.732 -2.205 -1.408 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.504 -1.779 -2.954 1.00 0.00 H new ATOM 263 N LYS A 19 3.995 -0.541 -3.114 1.00 0.00 N ATOM 264 CA LYS A 19 5.238 -0.440 -3.870 1.00 0.00 C ATOM 265 C LYS A 19 6.101 0.688 -3.318 1.00 0.00 C ATOM 266 O LYS A 19 7.143 0.449 -2.707 1.00 0.00 O ATOM 267 CB LYS A 19 4.952 -0.171 -5.354 1.00 0.00 C ATOM 268 CG LYS A 19 3.748 -0.998 -5.835 1.00 0.00 C ATOM 269 CD LYS A 19 2.666 -0.053 -6.359 1.00 0.00 C ATOM 270 CE LYS A 19 1.518 -0.867 -6.958 1.00 0.00 C ATOM 271 NZ LYS A 19 1.171 -1.988 -6.040 1.00 0.00 N ATOM 0 H LYS A 19 3.180 -0.138 -3.576 1.00 0.00 H new ATOM 0 HA LYS A 19 5.767 -1.388 -3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.754 0.890 -5.505 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.831 -0.419 -5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.056 -1.688 -6.620 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.356 -1.601 -5.016 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.295 0.576 -5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.085 0.613 -7.113 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.648 -0.229 -7.114 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.806 -1.258 -7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.317 -2.469 -6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.960 -2.665 -6.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.994 -1.613 -5.086 1.00 0.00 H new ATOM 285 N ALA A 20 5.656 1.918 -3.546 1.00 0.00 N ATOM 286 CA ALA A 20 6.389 3.090 -3.077 1.00 0.00 C ATOM 287 C ALA A 20 6.797 2.927 -1.615 1.00 0.00 C ATOM 288 O ALA A 20 7.600 3.703 -1.096 1.00 0.00 O ATOM 289 CB ALA A 20 5.525 4.342 -3.230 1.00 0.00 C ATOM 0 H ALA A 20 4.795 2.130 -4.050 1.00 0.00 H new ATOM 0 HA ALA A 20 7.290 3.192 -3.681 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.079 5.212 -2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.265 4.478 -4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.614 4.230 -2.642 1.00 0.00 H new ATOM 295 N ALA A 21 6.238 1.917 -0.956 1.00 0.00 N ATOM 296 CA ALA A 21 6.552 1.666 0.446 1.00 0.00 C ATOM 297 C ALA A 21 7.895 0.955 0.575 1.00 0.00 C ATOM 298 O ALA A 21 8.868 1.531 1.061 1.00 0.00 O ATOM 299 CB ALA A 21 5.455 0.809 1.080 1.00 0.00 C ATOM 0 H ALA A 21 5.571 1.264 -1.366 1.00 0.00 H new ATOM 0 HA ALA A 21 6.610 2.623 0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.696 0.625 2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.501 1.332 1.014 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.385 -0.142 0.552 1.00 0.00 H new