USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 16 LYS NZ :NH3+ 158:sc= -1.24 (180deg=-2.07!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -7.526 6.319 3.295 1.00 0.16 N ATOM 195 CA PRO A 13 -7.996 6.284 1.881 1.00 0.18 C ATOM 196 C PRO A 13 -6.825 6.128 0.884 1.00 0.18 C ATOM 197 O PRO A 13 -6.850 6.693 -0.194 1.00 0.22 O ATOM 198 CB PRO A 13 -8.663 7.645 1.703 1.00 0.20 C ATOM 199 CG PRO A 13 -8.007 8.550 2.700 1.00 0.19 C ATOM 200 CD PRO A 13 -7.398 7.695 3.785 1.00 0.17 C ATOM 0 HA PRO A 13 -8.656 5.439 1.687 1.00 0.18 H new ATOM 0 HB2 PRO A 13 -8.528 8.018 0.688 1.00 0.20 H new ATOM 0 HB3 PRO A 13 -9.737 7.581 1.879 1.00 0.20 H new ATOM 0 HG2 PRO A 13 -7.239 9.155 2.217 1.00 0.19 H new ATOM 0 HG3 PRO A 13 -8.736 9.240 3.124 1.00 0.19 H new ATOM 0 HD2 PRO A 13 -6.354 7.958 3.957 1.00 0.17 H new ATOM 0 HD3 PRO A 13 -7.920 7.827 4.733 1.00 0.17 H new ATOM 208 N LEU A 14 -5.802 5.379 1.225 1.00 0.16 N ATOM 209 CA LEU A 14 -4.646 5.221 0.285 1.00 0.17 C ATOM 210 C LEU A 14 -3.719 4.083 0.730 1.00 0.18 C ATOM 211 O LEU A 14 -3.490 3.139 0.002 1.00 0.21 O ATOM 212 CB LEU A 14 -3.907 6.557 0.379 1.00 0.17 C ATOM 213 CG LEU A 14 -3.203 6.893 -0.931 1.00 0.22 C ATOM 214 CD1 LEU A 14 -2.109 5.863 -1.217 1.00 0.31 C ATOM 215 CD2 LEU A 14 -4.214 6.897 -2.079 1.00 0.29 C ATOM 0 H LEU A 14 -5.718 4.874 2.107 1.00 0.16 H new ATOM 0 HA LEU A 14 -4.972 4.976 -0.726 1.00 0.17 H new ATOM 0 HB2 LEU A 14 -4.613 7.349 0.629 1.00 0.17 H new ATOM 0 HB3 LEU A 14 -3.176 6.515 1.187 1.00 0.17 H new ATOM 0 HG LEU A 14 -2.751 7.881 -0.844 1.00 0.22 H new ATOM 0 HD11 LEU A 14 -1.612 6.111 -2.155 1.00 0.31 H new ATOM 0 HD12 LEU A 14 -1.380 5.872 -0.406 1.00 0.31 H new ATOM 0 HD13 LEU A 14 -2.554 4.871 -1.294 1.00 0.31 H new ATOM 0 HD21 LEU A 14 -3.704 7.138 -3.012 1.00 0.29 H new ATOM 0 HD22 LEU A 14 -4.675 5.913 -2.161 1.00 0.29 H new ATOM 0 HD23 LEU A 14 -4.984 7.643 -1.883 1.00 0.29 H new ATOM 227 N PHE A 15 -3.178 4.172 1.920 1.00 0.17 N ATOM 228 CA PHE A 15 -2.247 3.099 2.412 1.00 0.20 C ATOM 229 C PHE A 15 -2.896 1.726 2.314 1.00 0.18 C ATOM 230 O PHE A 15 -2.292 0.794 1.838 1.00 0.20 O ATOM 231 CB PHE A 15 -1.971 3.424 3.864 1.00 0.22 C ATOM 232 CG PHE A 15 -0.483 3.543 4.088 1.00 0.39 C ATOM 233 CD1 PHE A 15 0.266 2.411 4.426 1.00 0.69 C ATOM 234 CD2 PHE A 15 0.148 4.785 3.955 1.00 0.67 C ATOM 235 CE1 PHE A 15 1.647 2.521 4.632 1.00 0.88 C ATOM 236 CE2 PHE A 15 1.528 4.895 4.160 1.00 0.85 C ATOM 237 CZ PHE A 15 2.277 3.764 4.499 1.00 0.85 C ATOM 0 H PHE A 15 -3.338 4.938 2.574 1.00 0.17 H new ATOM 0 HA PHE A 15 -1.337 3.071 1.813 1.00 0.20 H new ATOM 0 HB2 PHE A 15 -2.465 4.356 4.138 1.00 0.22 H new ATOM 0 HB3 PHE A 15 -2.383 2.645 4.505 1.00 0.22 H new ATOM 0 HD1 PHE A 15 -0.221 1.452 4.528 1.00 0.69 H new ATOM 0 HD2 PHE A 15 -0.430 5.659 3.694 1.00 0.67 H new ATOM 0 HE1 PHE A 15 2.226 1.647 4.893 1.00 0.88 H new ATOM 0 HE2 PHE A 15 2.015 5.854 4.056 1.00 0.85 H new ATOM 0 HZ PHE A 15 3.342 3.849 4.658 1.00 0.85 H new ATOM 247 N LYS A 16 -4.124 1.588 2.751 1.00 0.18 N ATOM 248 CA LYS A 16 -4.792 0.253 2.652 1.00 0.18 C ATOM 249 C LYS A 16 -4.733 -0.245 1.197 1.00 0.17 C ATOM 250 O LYS A 16 -4.801 -1.428 0.942 1.00 0.18 O ATOM 251 CB LYS A 16 -6.230 0.465 3.143 1.00 0.20 C ATOM 252 CG LYS A 16 -7.195 0.624 1.964 1.00 0.20 C ATOM 253 CD LYS A 16 -6.845 1.899 1.197 1.00 0.19 C ATOM 254 CE LYS A 16 -8.123 2.589 0.697 1.00 0.22 C ATOM 255 NZ LYS A 16 -8.877 2.988 1.924 1.00 0.22 N ATOM 0 H LYS A 16 -4.686 2.331 3.166 1.00 0.18 H new ATOM 0 HA LYS A 16 -4.303 -0.511 3.256 1.00 0.18 H new ATOM 0 HB2 LYS A 16 -6.537 -0.382 3.757 1.00 0.20 H new ATOM 0 HB3 LYS A 16 -6.275 1.351 3.776 1.00 0.20 H new ATOM 0 HG2 LYS A 16 -7.128 -0.241 1.305 1.00 0.20 H new ATOM 0 HG3 LYS A 16 -8.223 0.672 2.324 1.00 0.20 H new ATOM 0 HD2 LYS A 16 -6.286 2.577 1.842 1.00 0.19 H new ATOM 0 HD3 LYS A 16 -6.200 1.658 0.352 1.00 0.19 H new ATOM 0 HE2 LYS A 16 -7.884 3.459 0.085 1.00 0.22 H new ATOM 0 HE3 LYS A 16 -8.714 1.915 0.077 1.00 0.22 H new ATOM 0 HZ1 LYS A 16 -9.534 3.760 1.692 1.00 0.22 H new ATOM 0 HZ2 LYS A 16 -9.413 2.172 2.282 1.00 0.22 H new ATOM 0 HZ3 LYS A 16 -8.209 3.310 2.653 1.00 0.22 H new ATOM 269 N THR A 17 -4.547 0.648 0.247 1.00 0.17 N ATOM 270 CA THR A 17 -4.416 0.216 -1.171 1.00 0.18 C ATOM 271 C THR A 17 -2.994 -0.293 -1.327 1.00 0.19 C ATOM 272 O THR A 17 -2.754 -1.328 -1.912 1.00 0.22 O ATOM 273 CB THR A 17 -4.686 1.465 -2.029 1.00 0.20 C ATOM 274 OG1 THR A 17 -5.611 1.130 -3.051 1.00 0.23 O ATOM 275 CG2 THR A 17 -3.391 1.974 -2.672 1.00 0.22 C ATOM 0 H THR A 17 -4.481 1.654 0.401 1.00 0.17 H new ATOM 0 HA THR A 17 -5.107 -0.571 -1.472 1.00 0.18 H new ATOM 0 HB THR A 17 -5.090 2.250 -1.390 1.00 0.20 H new ATOM 0 HG1 THR A 17 -5.790 1.920 -3.602 1.00 0.23 H new ATOM 0 HG21 THR A 17 -3.606 2.857 -3.274 1.00 0.22 H new ATOM 0 HG22 THR A 17 -2.675 2.232 -1.892 1.00 0.22 H new ATOM 0 HG23 THR A 17 -2.970 1.195 -3.308 1.00 0.22 H new ATOM 283 N LEU A 18 -2.055 0.396 -0.720 1.00 0.19 N ATOM 284 CA LEU A 18 -0.658 -0.085 -0.742 1.00 0.21 C ATOM 285 C LEU A 18 -0.635 -1.364 0.088 1.00 0.20 C ATOM 286 O LEU A 18 0.037 -2.327 -0.235 1.00 0.21 O ATOM 287 CB LEU A 18 0.176 1.019 -0.081 1.00 0.24 C ATOM 288 CG LEU A 18 1.671 0.695 -0.224 1.00 0.30 C ATOM 289 CD1 LEU A 18 2.057 -0.394 0.778 1.00 0.36 C ATOM 290 CD2 LEU A 18 1.962 0.198 -1.644 1.00 0.36 C ATOM 0 H LEU A 18 -2.207 1.268 -0.214 1.00 0.19 H new ATOM 0 HA LEU A 18 -0.269 -0.293 -1.739 1.00 0.21 H new ATOM 0 HB2 LEU A 18 -0.043 1.981 -0.545 1.00 0.24 H new ATOM 0 HB3 LEU A 18 -0.088 1.106 0.973 1.00 0.24 H new ATOM 0 HG LEU A 18 2.251 1.597 -0.029 1.00 0.30 H new ATOM 0 HD11 LEU A 18 3.118 -0.623 0.676 1.00 0.36 H new ATOM 0 HD12 LEU A 18 1.857 -0.044 1.791 1.00 0.36 H new ATOM 0 HD13 LEU A 18 1.471 -1.292 0.583 1.00 0.36 H new ATOM 0 HD21 LEU A 18 3.024 -0.030 -1.739 1.00 0.36 H new ATOM 0 HD22 LEU A 18 1.378 -0.701 -1.841 1.00 0.36 H new ATOM 0 HD23 LEU A 18 1.691 0.971 -2.363 1.00 0.36 H new ATOM 302 N LEU A 19 -1.428 -1.390 1.136 1.00 0.19 N ATOM 303 CA LEU A 19 -1.509 -2.619 1.966 1.00 0.20 C ATOM 304 C LEU A 19 -2.199 -3.696 1.136 1.00 0.19 C ATOM 305 O LEU A 19 -1.737 -4.814 1.055 1.00 0.20 O ATOM 306 CB LEU A 19 -2.347 -2.264 3.185 1.00 0.23 C ATOM 307 CG LEU A 19 -1.589 -1.283 4.087 1.00 0.30 C ATOM 308 CD1 LEU A 19 -2.542 -0.711 5.135 1.00 0.35 C ATOM 309 CD2 LEU A 19 -0.449 -2.016 4.797 1.00 0.54 C ATOM 0 H LEU A 19 -2.015 -0.615 1.444 1.00 0.19 H new ATOM 0 HA LEU A 19 -0.530 -2.985 2.277 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -3.292 -1.822 2.869 1.00 0.23 H new ATOM 0 HB3 LEU A 19 -2.590 -3.168 3.743 1.00 0.23 H new ATOM 0 HG LEU A 19 -1.184 -0.475 3.477 1.00 0.30 H new ATOM 0 HD11 LEU A 19 -2.002 -0.014 5.776 1.00 0.35 H new ATOM 0 HD12 LEU A 19 -3.359 -0.188 4.637 1.00 0.35 H new ATOM 0 HD13 LEU A 19 -2.946 -1.522 5.741 1.00 0.35 H new ATOM 0 HD21 LEU A 19 0.089 -1.318 5.438 1.00 0.54 H new ATOM 0 HD22 LEU A 19 -0.858 -2.824 5.404 1.00 0.54 H new ATOM 0 HD23 LEU A 19 0.235 -2.429 4.056 1.00 0.54 H new ATOM 321 N SER A 20 -3.277 -3.351 0.465 1.00 0.20 N ATOM 322 CA SER A 20 -3.941 -4.355 -0.414 1.00 0.20 C ATOM 323 C SER A 20 -2.910 -4.773 -1.460 1.00 0.19 C ATOM 324 O SER A 20 -2.805 -5.929 -1.831 1.00 0.20 O ATOM 325 CB SER A 20 -5.122 -3.623 -1.059 1.00 0.23 C ATOM 326 OG SER A 20 -5.706 -4.447 -2.064 1.00 0.44 O ATOM 0 H SER A 20 -3.716 -2.430 0.491 1.00 0.20 H new ATOM 0 HA SER A 20 -4.295 -5.244 0.109 1.00 0.20 H new ATOM 0 HB2 SER A 20 -5.865 -3.374 -0.302 1.00 0.23 H new ATOM 0 HB3 SER A 20 -4.785 -2.683 -1.496 1.00 0.23 H new ATOM 0 HG SER A 20 -6.462 -3.977 -2.474 1.00 0.44 H new ATOM 332 N ALA A 21 -2.106 -3.828 -1.894 1.00 0.20 N ATOM 333 CA ALA A 21 -1.041 -4.142 -2.873 1.00 0.22 C ATOM 334 C ALA A 21 -0.028 -5.076 -2.233 1.00 0.20 C ATOM 335 O ALA A 21 0.358 -6.084 -2.796 1.00 0.22 O ATOM 336 CB ALA A 21 -0.401 -2.801 -3.212 1.00 0.26 C ATOM 0 H ALA A 21 -2.151 -2.851 -1.604 1.00 0.20 H new ATOM 0 HA ALA A 21 -1.422 -4.637 -3.766 1.00 0.22 H new ATOM 0 HB1 ALA A 21 0.400 -2.953 -3.935 1.00 0.26 H new ATOM 0 HB2 ALA A 21 -1.153 -2.136 -3.638 1.00 0.26 H new ATOM 0 HB3 ALA A 21 0.008 -2.353 -2.306 1.00 0.26 H new ATOM 342 N VAL A 22 0.378 -4.757 -1.043 1.00 0.20 N ATOM 343 CA VAL A 22 1.344 -5.621 -0.322 1.00 0.21 C ATOM 344 C VAL A 22 0.682 -6.957 -0.010 1.00 0.19 C ATOM 345 O VAL A 22 1.280 -8.004 -0.141 1.00 0.19 O ATOM 346 CB VAL A 22 1.661 -4.830 0.930 1.00 0.24 C ATOM 347 CG1 VAL A 22 1.031 -5.488 2.166 1.00 0.27 C ATOM 348 CG2 VAL A 22 3.173 -4.771 1.091 1.00 0.30 C ATOM 0 H VAL A 22 0.079 -3.926 -0.533 1.00 0.20 H new ATOM 0 HA VAL A 22 2.248 -5.856 -0.884 1.00 0.21 H new ATOM 0 HB VAL A 22 1.249 -3.825 0.837 1.00 0.24 H new ATOM 0 HG11 VAL A 22 1.272 -4.902 3.053 1.00 0.27 H new ATOM 0 HG12 VAL A 22 -0.051 -5.531 2.043 1.00 0.27 H new ATOM 0 HG13 VAL A 22 1.424 -6.498 2.281 1.00 0.27 H new ATOM 0 HG21 VAL A 22 3.422 -4.205 1.988 1.00 0.30 H new ATOM 0 HG22 VAL A 22 3.569 -5.783 1.179 1.00 0.30 H new ATOM 0 HG23 VAL A 22 3.613 -4.283 0.221 1.00 0.30 H new ATOM 358 N GLY A 23 -0.573 -6.921 0.352 1.00 0.19 N ATOM 359 CA GLY A 23 -1.309 -8.187 0.617 1.00 0.22 C ATOM 360 C GLY A 23 -1.239 -9.032 -0.651 1.00 0.18 C ATOM 361 O GLY A 23 -1.322 -10.230 -0.615 1.00 0.20 O ATOM 0 H GLY A 23 -1.119 -6.068 0.475 1.00 0.19 H new ATOM 0 HA2 GLY A 23 -0.865 -8.720 1.458 1.00 0.22 H new ATOM 0 HA3 GLY A 23 -2.346 -7.979 0.883 1.00 0.22 H new ATOM 365 N SER A 24 -1.037 -8.400 -1.776 1.00 0.17 N ATOM 366 CA SER A 24 -0.913 -9.157 -3.060 1.00 0.18 C ATOM 367 C SER A 24 0.573 -9.358 -3.397 1.00 0.17 C ATOM 368 O SER A 24 0.950 -10.278 -4.085 1.00 0.18 O ATOM 369 CB SER A 24 -1.592 -8.276 -4.112 1.00 0.23 C ATOM 370 OG SER A 24 -1.491 -8.904 -5.388 1.00 0.32 O ATOM 0 H SER A 24 -0.952 -7.387 -1.863 1.00 0.17 H new ATOM 0 HA SER A 24 -1.371 -10.145 -3.010 1.00 0.18 H new ATOM 0 HB2 SER A 24 -2.639 -8.121 -3.852 1.00 0.23 H new ATOM 0 HB3 SER A 24 -1.121 -7.293 -4.139 1.00 0.23 H new ATOM 0 HG SER A 24 -1.926 -8.343 -6.064 1.00 0.32 H new