USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 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+ 156:sc= -0.167 (180deg=-1.11) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.596 -1.072 -1.890 1.00 0.00 N ATOM 138 CA ALA A 9 -10.909 -0.822 -3.152 1.00 0.00 C ATOM 139 C ALA A 9 -9.747 0.142 -2.944 1.00 0.00 C ATOM 140 O ALA A 9 -8.657 -0.060 -3.478 1.00 0.00 O ATOM 141 CB ALA A 9 -11.886 -0.238 -4.175 1.00 0.00 C ATOM 0 HA ALA A 9 -10.519 -1.769 -3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.363 -0.055 -5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.700 -0.943 -4.344 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.291 0.700 -3.796 1.00 0.00 H new ATOM 147 N GLY A 10 -9.985 1.191 -2.162 1.00 0.00 N ATOM 148 CA GLY A 10 -8.946 2.176 -1.891 1.00 0.00 C ATOM 149 C GLY A 10 -7.719 1.508 -1.289 1.00 0.00 C ATOM 150 O GLY A 10 -6.633 1.550 -1.865 1.00 0.00 O ATOM 0 H GLY A 10 -10.879 1.379 -1.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.672 2.687 -2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.326 2.935 -1.207 1.00 0.00 H new ATOM 154 N LYS A 11 -7.895 0.884 -0.129 1.00 0.00 N ATOM 155 CA LYS A 11 -6.786 0.203 0.527 1.00 0.00 C ATOM 156 C LYS A 11 -6.040 -0.657 -0.485 1.00 0.00 C ATOM 157 O LYS A 11 -4.821 -0.810 -0.410 1.00 0.00 O ATOM 158 CB LYS A 11 -7.307 -0.675 1.666 1.00 0.00 C ATOM 159 CG LYS A 11 -7.733 0.207 2.842 1.00 0.00 C ATOM 160 CD LYS A 11 -8.129 -0.678 4.025 1.00 0.00 C ATOM 161 CE LYS A 11 -8.720 0.190 5.137 1.00 0.00 C ATOM 162 NZ LYS A 11 -9.895 0.941 4.611 1.00 0.00 N ATOM 0 H LYS A 11 -8.783 0.836 0.371 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.106 0.949 0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.152 -1.272 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.532 -1.373 1.984 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.917 0.870 3.127 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.571 0.840 2.551 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.856 -1.425 3.707 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.258 -1.219 4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.021 -0.434 5.979 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.967 0.885 5.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.525 1.195 5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.569 1.806 4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.412 0.346 3.932 1.00 0.00 H new ATOM 176 N GLU A 12 -6.785 -1.207 -1.438 1.00 0.00 N ATOM 177 CA GLU A 12 -6.197 -2.041 -2.472 1.00 0.00 C ATOM 178 C GLU A 12 -5.575 -1.172 -3.559 1.00 0.00 C ATOM 179 O GLU A 12 -4.681 -1.610 -4.284 1.00 0.00 O ATOM 180 CB GLU A 12 -7.265 -2.947 -3.088 1.00 0.00 C ATOM 181 CG GLU A 12 -7.731 -3.967 -2.048 1.00 0.00 C ATOM 182 CD GLU A 12 -8.838 -4.839 -2.632 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.424 -4.435 -3.623 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.084 -5.899 -2.079 1.00 0.00 O ATOM 0 H GLU A 12 -7.795 -1.089 -1.513 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.420 -2.658 -2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.110 -2.350 -3.431 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.862 -3.460 -3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.893 -4.590 -1.736 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.094 -3.452 -1.158 1.00 0.00 H new ATOM 191 N ALA A 13 -6.052 0.065 -3.665 1.00 0.00 N ATOM 192 CA ALA A 13 -5.533 0.991 -4.666 1.00 0.00 C ATOM 193 C ALA A 13 -4.331 1.750 -4.116 1.00 0.00 C ATOM 194 O ALA A 13 -3.461 2.186 -4.870 1.00 0.00 O ATOM 195 CB ALA A 13 -6.624 1.984 -5.071 1.00 0.00 C ATOM 0 H ALA A 13 -6.791 0.447 -3.075 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.220 0.419 -5.539 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.230 2.673 -5.819 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.473 1.442 -5.488 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.948 2.546 -4.195 1.00 0.00 H new ATOM 201 N ALA A 14 -4.289 1.905 -2.794 1.00 0.00 N ATOM 202 CA ALA A 14 -3.189 2.614 -2.150 1.00 0.00 C ATOM 203 C ALA A 14 -2.089 1.643 -1.731 1.00 0.00 C ATOM 204 O ALA A 14 -1.016 2.061 -1.294 1.00 0.00 O ATOM 205 CB ALA A 14 -3.704 3.363 -0.919 1.00 0.00 C ATOM 0 H ALA A 14 -4.999 1.551 -2.153 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.774 3.324 -2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.878 3.891 -0.442 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.466 4.081 -1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.135 2.652 -0.214 1.00 0.00 H new ATOM 211 N LYS A 15 -2.360 0.348 -1.863 1.00 0.00 N ATOM 212 CA LYS A 15 -1.377 -0.663 -1.488 1.00 0.00 C ATOM 213 C LYS A 15 -0.083 -0.470 -2.272 1.00 0.00 C ATOM 214 O LYS A 15 1.008 -0.540 -1.709 1.00 0.00 O ATOM 215 CB LYS A 15 -1.938 -2.069 -1.739 1.00 0.00 C ATOM 216 CG LYS A 15 -1.916 -2.390 -3.237 1.00 0.00 C ATOM 217 CD LYS A 15 -2.676 -3.694 -3.489 1.00 0.00 C ATOM 218 CE LYS A 15 -2.413 -4.172 -4.917 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.338 -5.294 -5.243 1.00 0.00 N ATOM 0 H LYS A 15 -3.240 -0.023 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.160 -0.553 -0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.349 -2.806 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.958 -2.134 -1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.371 -1.576 -3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.887 -2.483 -3.585 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.359 -4.455 -2.776 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.744 -3.539 -3.337 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.558 -3.351 -5.619 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.378 -4.499 -5.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.160 -5.620 -6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.179 -6.079 -4.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.322 -4.967 -5.163 1.00 0.00 H new ATOM 233 N ALA A 16 -0.208 -0.205 -3.570 1.00 0.00 N ATOM 234 CA ALA A 16 0.963 0.010 -4.407 1.00 0.00 C ATOM 235 C ALA A 16 1.920 0.942 -3.694 1.00 0.00 C ATOM 236 O ALA A 16 3.069 0.597 -3.418 1.00 0.00 O ATOM 237 CB ALA A 16 0.544 0.643 -5.731 1.00 0.00 C ATOM 0 H ALA A 16 -1.100 -0.135 -4.059 1.00 0.00 H new ATOM 0 HA ALA A 16 1.448 -0.947 -4.601 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.425 0.802 -6.353 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.151 -0.020 -6.247 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.058 1.600 -5.539 1.00 0.00 H new ATOM 243 N ALA A 17 1.413 2.120 -3.384 1.00 0.00 N ATOM 244 CA ALA A 17 2.199 3.119 -2.676 1.00 0.00 C ATOM 245 C ALA A 17 2.830 2.494 -1.444 1.00 0.00 C ATOM 246 O ALA A 17 4.047 2.514 -1.267 1.00 0.00 O ATOM 247 CB ALA A 17 1.301 4.277 -2.248 1.00 0.00 C ATOM 0 H ALA A 17 0.462 2.411 -3.610 1.00 0.00 H new ATOM 0 HA ALA A 17 2.980 3.491 -3.339 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.895 5.022 -1.718 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.850 4.733 -3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.516 3.905 -1.590 1.00 0.00 H new ATOM 253 N ALA A 18 1.973 1.942 -0.603 1.00 0.00 N ATOM 254 CA ALA A 18 2.406 1.293 0.633 1.00 0.00 C ATOM 255 C ALA A 18 3.771 0.629 0.457 1.00 0.00 C ATOM 256 O ALA A 18 4.753 1.042 1.074 1.00 0.00 O ATOM 257 CB ALA A 18 1.372 0.247 1.061 1.00 0.00 C ATOM 0 H ALA A 18 0.964 1.928 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 18 2.494 2.057 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.700 -0.233 1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.411 0.733 1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.268 -0.504 0.278 1.00 0.00 H new ATOM 263 N LYS A 19 3.831 -0.401 -0.385 1.00 0.00 N ATOM 264 CA LYS A 19 5.088 -1.100 -0.620 1.00 0.00 C ATOM 265 C LYS A 19 6.065 -0.190 -1.355 1.00 0.00 C ATOM 266 O LYS A 19 7.126 0.154 -0.833 1.00 0.00 O ATOM 267 CB LYS A 19 4.863 -2.377 -1.450 1.00 0.00 C ATOM 268 CG LYS A 19 3.458 -2.950 -1.195 1.00 0.00 C ATOM 269 CD LYS A 19 2.546 -2.640 -2.390 1.00 0.00 C ATOM 270 CE LYS A 19 2.812 -3.640 -3.519 1.00 0.00 C ATOM 271 NZ LYS A 19 2.008 -4.875 -3.290 1.00 0.00 N ATOM 0 H LYS A 19 3.035 -0.765 -0.908 1.00 0.00 H new ATOM 0 HA LYS A 19 5.502 -1.379 0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.983 -2.154 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.617 -3.121 -1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.517 -4.027 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.039 -2.520 -0.285 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.501 -2.692 -2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.725 -1.624 -2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.552 -3.197 -4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.873 -3.886 -3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.189 -5.554 -4.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.277 -5.301 -2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.997 -4.633 -3.273 1.00 0.00 H new ATOM 285 N ALA A 20 5.694 0.196 -2.571 1.00 0.00 N ATOM 286 CA ALA A 20 6.539 1.068 -3.382 1.00 0.00 C ATOM 287 C ALA A 20 7.174 2.155 -2.521 1.00 0.00 C ATOM 288 O ALA A 20 8.248 2.666 -2.841 1.00 0.00 O ATOM 289 CB ALA A 20 5.709 1.713 -4.491 1.00 0.00 C ATOM 0 H ALA A 20 4.818 -0.079 -3.016 1.00 0.00 H new ATOM 0 HA ALA A 20 7.331 0.464 -3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.346 2.362 -5.092 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.282 0.936 -5.125 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.906 2.302 -4.049 1.00 0.00 H new ATOM 295 N ALA A 21 6.504 2.506 -1.428 1.00 0.00 N ATOM 296 CA ALA A 21 7.010 3.536 -0.526 1.00 0.00 C ATOM 297 C ALA A 21 7.864 2.913 0.575 1.00 0.00 C ATOM 298 O ALA A 21 9.087 3.052 0.579 1.00 0.00 O ATOM 299 CB ALA A 21 5.843 4.298 0.102 1.00 0.00 C ATOM 0 H ALA A 21 5.614 2.095 -1.146 1.00 0.00 H new ATOM 0 HA ALA A 21 7.627 4.226 -1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.229 5.065 0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.251 4.768 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.216 3.605 0.664 1.00 0.00 H new