USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 13 THR OG1 : rot -29:sc= 0.841 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 89:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 2.177 -10.912 1.691 1.00 0.00 N ATOM 163 CA THR A 13 0.817 -10.894 2.201 1.00 0.00 C ATOM 164 C THR A 13 0.495 -9.565 2.867 1.00 0.00 C ATOM 165 O THR A 13 -0.655 -9.130 2.885 1.00 0.00 O ATOM 166 CB THR A 13 0.636 -12.019 3.222 1.00 0.00 C ATOM 167 OG1 THR A 13 1.915 -12.373 3.765 1.00 0.00 O ATOM 168 CG2 THR A 13 0.003 -13.235 2.572 1.00 0.00 C ATOM 0 HA THR A 13 0.140 -11.035 1.359 1.00 0.00 H new ATOM 0 HB THR A 13 -0.022 -11.671 4.018 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.612 -12.202 3.098 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.117 -14.024 3.315 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.973 -12.965 2.168 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.644 -13.591 1.765 1.00 0.00 H new ATOM 176 N ALA A 14 1.520 -8.925 3.408 1.00 0.00 N ATOM 177 CA ALA A 14 1.357 -7.632 4.056 1.00 0.00 C ATOM 178 C ALA A 14 0.954 -6.583 3.029 1.00 0.00 C ATOM 179 O ALA A 14 -0.071 -5.918 3.175 1.00 0.00 O ATOM 180 CB ALA A 14 2.641 -7.231 4.768 1.00 0.00 C ATOM 0 H ALA A 14 2.476 -9.281 3.411 1.00 0.00 H new ATOM 0 HA ALA A 14 0.566 -7.705 4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.504 -6.262 5.248 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.887 -7.978 5.523 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.453 -7.165 4.044 1.00 0.00 H new ATOM 186 N ALA A 15 1.750 -6.469 1.974 1.00 0.00 N ATOM 187 CA ALA A 15 1.458 -5.541 0.890 1.00 0.00 C ATOM 188 C ALA A 15 0.216 -5.989 0.128 1.00 0.00 C ATOM 189 O ALA A 15 -0.525 -5.170 -0.417 1.00 0.00 O ATOM 190 CB ALA A 15 2.649 -5.434 -0.050 1.00 0.00 C ATOM 0 H ALA A 15 2.605 -7.010 1.846 1.00 0.00 H new ATOM 0 HA ALA A 15 1.265 -4.557 1.317 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.416 -4.737 -0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.517 -5.073 0.502 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.869 -6.415 -0.472 1.00 0.00 H new ATOM 196 N ASP A 16 -0.011 -7.297 0.118 1.00 0.00 N ATOM 197 CA ASP A 16 -1.173 -7.879 -0.536 1.00 0.00 C ATOM 198 C ASP A 16 -2.448 -7.405 0.145 1.00 0.00 C ATOM 199 O ASP A 16 -3.394 -6.957 -0.508 1.00 0.00 O ATOM 200 CB ASP A 16 -1.105 -9.406 -0.480 1.00 0.00 C ATOM 201 CG ASP A 16 -1.832 -10.056 -1.637 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.216 -10.237 -2.708 1.00 0.00 O ATOM 203 OD2 ASP A 16 -3.024 -10.391 -1.476 1.00 0.00 O ATOM 0 H ASP A 16 0.603 -7.980 0.561 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.179 -7.559 -1.578 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.062 -9.721 -0.486 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.537 -9.753 0.459 1.00 0.00 H new ATOM 208 N ALA A 17 -2.458 -7.509 1.468 1.00 0.00 N ATOM 209 CA ALA A 17 -3.597 -7.081 2.264 1.00 0.00 C ATOM 210 C ALA A 17 -3.761 -5.568 2.207 1.00 0.00 C ATOM 211 O ALA A 17 -4.879 -5.059 2.185 1.00 0.00 O ATOM 212 CB ALA A 17 -3.444 -7.551 3.700 1.00 0.00 C ATOM 0 H ALA A 17 -1.684 -7.889 2.013 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.497 -7.533 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.304 -7.223 4.284 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.384 -8.639 3.722 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.534 -7.129 4.126 1.00 0.00 H new ATOM 218 N LEU A 18 -2.641 -4.861 2.164 1.00 0.00 N ATOM 219 CA LEU A 18 -2.656 -3.409 2.092 1.00 0.00 C ATOM 220 C LEU A 18 -3.248 -2.942 0.771 1.00 0.00 C ATOM 221 O LEU A 18 -4.035 -1.997 0.735 1.00 0.00 O ATOM 222 CB LEU A 18 -1.244 -2.853 2.262 1.00 0.00 C ATOM 223 CG LEU A 18 -0.676 -2.952 3.677 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.667 -2.247 3.755 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.651 -2.360 4.686 1.00 0.00 C ATOM 0 H LEU A 18 -1.708 -5.272 2.178 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.281 -3.034 2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.577 -3.382 1.581 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.243 -1.806 1.959 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.530 -4.004 3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.061 -2.325 4.768 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.364 -2.713 3.058 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.542 -1.196 3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.230 -2.439 5.688 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.828 -1.311 4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.594 -2.906 4.644 1.00 0.00 H new ATOM 237 N ALA A 19 -2.872 -3.611 -0.312 1.00 0.00 N ATOM 238 CA ALA A 19 -3.413 -3.299 -1.628 1.00 0.00 C ATOM 239 C ALA A 19 -4.933 -3.412 -1.624 1.00 0.00 C ATOM 240 O ALA A 19 -5.631 -2.590 -2.220 1.00 0.00 O ATOM 241 CB ALA A 19 -2.814 -4.218 -2.678 1.00 0.00 C ATOM 0 H ALA A 19 -2.194 -4.373 -0.304 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.147 -2.271 -1.875 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.228 -3.972 -3.656 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.732 -4.089 -2.700 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.051 -5.253 -2.433 1.00 0.00 H new ATOM 247 N ALA A 20 -5.436 -4.430 -0.940 1.00 0.00 N ATOM 248 CA ALA A 20 -6.870 -4.621 -0.800 1.00 0.00 C ATOM 249 C ALA A 20 -7.471 -3.571 0.129 1.00 0.00 C ATOM 250 O ALA A 20 -8.474 -2.940 -0.202 1.00 0.00 O ATOM 251 CB ALA A 20 -7.170 -6.019 -0.283 1.00 0.00 C ATOM 0 H ALA A 20 -4.869 -5.138 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.326 -4.506 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.248 -6.147 -0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.780 -6.757 -0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.697 -6.157 0.689 1.00 0.00 H new ATOM 257 N ALA A 21 -6.839 -3.375 1.282 1.00 0.00 N ATOM 258 CA ALA A 21 -7.325 -2.435 2.289 1.00 0.00 C ATOM 259 C ALA A 21 -7.385 -1.012 1.744 1.00 0.00 C ATOM 260 O ALA A 21 -8.337 -0.279 2.012 1.00 0.00 O ATOM 261 CB ALA A 21 -6.447 -2.487 3.531 1.00 0.00 C ATOM 0 H ALA A 21 -5.981 -3.859 1.545 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.339 -2.733 2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.822 -1.781 4.272 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.465 -3.494 3.948 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.424 -2.223 3.264 1.00 0.00 H new ATOM 267 N LYS A 22 -6.378 -0.631 0.967 1.00 0.00 N ATOM 268 CA LYS A 22 -6.318 0.707 0.402 1.00 0.00 C ATOM 269 C LYS A 22 -7.373 0.886 -0.679 1.00 0.00 C ATOM 270 O LYS A 22 -7.992 1.942 -0.784 1.00 0.00 O ATOM 271 CB LYS A 22 -4.933 0.984 -0.181 1.00 0.00 C ATOM 272 CG LYS A 22 -4.086 1.910 0.673 1.00 0.00 C ATOM 273 CD LYS A 22 -3.087 1.123 1.501 1.00 0.00 C ATOM 274 CE LYS A 22 -1.746 1.019 0.798 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.772 2.005 1.327 1.00 0.00 N ATOM 0 H LYS A 22 -5.593 -1.231 0.715 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.514 1.417 1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.406 0.038 -0.308 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.047 1.421 -1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.557 2.618 0.034 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.730 2.494 1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.955 1.605 2.470 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.478 0.124 1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.348 0.012 0.921 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.882 1.180 -0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.132 1.904 0.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.141 2.967 1.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.623 1.836 2.342 1.00 0.00 H new ATOM 289 N LYS A 23 -7.588 -0.161 -1.467 1.00 0.00 N ATOM 290 CA LYS A 23 -8.532 -0.103 -2.570 1.00 0.00 C ATOM 291 C LYS A 23 -9.953 -0.023 -2.043 1.00 0.00 C ATOM 292 O LYS A 23 -10.789 0.691 -2.588 1.00 0.00 O ATOM 293 CB LYS A 23 -8.372 -1.319 -3.476 1.00 0.00 C ATOM 294 CG LYS A 23 -8.808 -1.054 -4.899 1.00 0.00 C ATOM 295 CD LYS A 23 -8.711 -2.301 -5.757 1.00 0.00 C ATOM 296 CE LYS A 23 -9.864 -2.380 -6.739 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.919 -3.322 -6.279 1.00 0.00 N ATOM 0 H LYS A 23 -7.119 -1.061 -1.360 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.325 0.793 -3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.328 -1.633 -3.474 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.954 -2.147 -3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.835 -0.689 -4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.188 -0.267 -5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.766 -2.300 -6.300 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.711 -3.185 -5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.296 -1.388 -6.873 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.491 -2.699 -7.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.690 -3.348 -6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.513 -4.274 -6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.293 -3.004 -5.362 1.00 0.00 H new ATOM 311 N THR A 24 -10.215 -0.766 -0.984 1.00 0.00 N ATOM 312 CA THR A 24 -11.489 -0.722 -0.319 1.00 0.00 C ATOM 313 C THR A 24 -11.742 0.646 0.312 1.00 0.00 C ATOM 314 O THR A 24 -12.826 1.210 0.176 1.00 0.00 O ATOM 315 CB THR A 24 -11.551 -1.805 0.751 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.052 -3.044 0.226 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.963 -1.985 1.212 1.00 0.00 C ATOM 0 H THR A 24 -9.547 -1.414 -0.567 1.00 0.00 H new ATOM 0 HA THR A 24 -12.265 -0.898 -1.064 1.00 0.00 H new ATOM 0 HB THR A 24 -10.933 -1.502 1.596 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.084 -3.095 0.372 1.00 0.00 H new ATOM 0 HG21 THR A 24 -13.000 -2.761 1.977 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.332 -1.048 1.628 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.587 -2.278 0.368 1.00 0.00 H new ATOM 325 N ALA A 25 -10.733 1.183 0.995 1.00 0.00 N ATOM 326 CA ALA A 25 -10.834 2.520 1.567 1.00 0.00 C ATOM 327 C ALA A 25 -11.062 3.549 0.466 1.00 0.00 C ATOM 328 O ALA A 25 -11.813 4.506 0.636 1.00 0.00 O ATOM 329 CB ALA A 25 -9.580 2.855 2.359 1.00 0.00 C ATOM 0 H ALA A 25 -9.843 0.715 1.164 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.686 2.545 2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.672 3.857 2.779 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.456 2.133 3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.712 2.816 1.700 1.00 0.00 H new ATOM 335 N ALA A 26 -10.407 3.332 -0.665 1.00 0.00 N ATOM 336 CA ALA A 26 -10.559 4.199 -1.827 1.00 0.00 C ATOM 337 C ALA A 26 -11.962 4.080 -2.405 1.00 0.00 C ATOM 338 O ALA A 26 -12.579 5.075 -2.786 1.00 0.00 O ATOM 339 CB ALA A 26 -9.520 3.859 -2.881 1.00 0.00 C ATOM 0 H ALA A 26 -9.759 2.556 -0.804 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.406 5.230 -1.509 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.647 4.515 -3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.522 3.995 -2.465 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.644 2.822 -3.193 1.00 0.00 H new ATOM 345 N ASP A 27 -12.453 2.851 -2.467 1.00 0.00 N ATOM 346 CA ASP A 27 -13.805 2.574 -2.934 1.00 0.00 C ATOM 347 C ASP A 27 -14.826 3.300 -2.070 1.00 0.00 C ATOM 348 O ASP A 27 -15.715 3.984 -2.578 1.00 0.00 O ATOM 349 CB ASP A 27 -14.071 1.069 -2.900 1.00 0.00 C ATOM 350 CG ASP A 27 -15.116 0.636 -3.907 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.041 1.074 -5.073 1.00 0.00 O ATOM 352 OD2 ASP A 27 -16.005 -0.160 -3.538 1.00 0.00 O ATOM 0 H ASP A 27 -11.928 2.019 -2.196 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.899 2.931 -3.959 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.141 0.536 -3.096 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.397 0.785 -1.900 1.00 0.00 H new ATOM 357 N ALA A 28 -14.683 3.164 -0.757 1.00 0.00 N ATOM 358 CA ALA A 28 -15.570 3.835 0.183 1.00 0.00 C ATOM 359 C ALA A 28 -15.421 5.350 0.098 1.00 0.00 C ATOM 360 O ALA A 28 -16.378 6.086 0.312 1.00 0.00 O ATOM 361 CB ALA A 28 -15.297 3.353 1.600 1.00 0.00 C ATOM 0 H ALA A 28 -13.959 2.594 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.597 3.585 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.967 3.862 2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.465 2.278 1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.263 3.573 1.866 1.00 0.00 H new