USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 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 13:sc= 0.823 USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= -0.0586 (180deg=-0.416) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 2.322 -11.228 1.136 1.00 0.00 N ATOM 163 CA THR A 13 1.021 -11.145 1.793 1.00 0.00 C ATOM 164 C THR A 13 0.796 -9.819 2.520 1.00 0.00 C ATOM 165 O THR A 13 -0.333 -9.326 2.592 1.00 0.00 O ATOM 166 CB THR A 13 0.888 -12.289 2.803 1.00 0.00 C ATOM 167 OG1 THR A 13 2.061 -13.115 2.746 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.344 -13.122 2.515 1.00 0.00 C ATOM 0 HA THR A 13 0.268 -11.218 1.008 1.00 0.00 H new ATOM 0 HB THR A 13 0.786 -11.864 3.802 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.762 -12.653 2.241 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.417 -13.928 3.245 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.232 -12.493 2.579 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.271 -13.545 1.513 1.00 0.00 H new ATOM 176 N ALA A 14 1.867 -9.247 3.050 1.00 0.00 N ATOM 177 CA ALA A 14 1.773 -8.010 3.818 1.00 0.00 C ATOM 178 C ALA A 14 1.224 -6.876 2.958 1.00 0.00 C ATOM 179 O ALA A 14 0.148 -6.342 3.230 1.00 0.00 O ATOM 180 CB ALA A 14 3.129 -7.636 4.398 1.00 0.00 C ATOM 0 H ALA A 14 2.813 -9.619 2.963 1.00 0.00 H new ATOM 0 HA ALA A 14 1.080 -8.175 4.643 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.039 -6.711 4.967 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.476 -8.434 5.055 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.845 -7.495 3.588 1.00 0.00 H new ATOM 186 N ALA A 15 1.947 -6.539 1.895 1.00 0.00 N ATOM 187 CA ALA A 15 1.532 -5.479 0.983 1.00 0.00 C ATOM 188 C ALA A 15 0.293 -5.890 0.194 1.00 0.00 C ATOM 189 O ALA A 15 -0.443 -5.042 -0.309 1.00 0.00 O ATOM 190 CB ALA A 15 2.666 -5.109 0.038 1.00 0.00 C ATOM 0 H ALA A 15 2.828 -6.987 1.643 1.00 0.00 H new ATOM 0 HA ALA A 15 1.279 -4.603 1.580 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.336 -4.317 -0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.522 -4.761 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.953 -5.984 -0.546 1.00 0.00 H new ATOM 196 N ASP A 16 0.064 -7.197 0.103 1.00 0.00 N ATOM 197 CA ASP A 16 -1.056 -7.731 -0.660 1.00 0.00 C ATOM 198 C ASP A 16 -2.363 -7.427 0.055 1.00 0.00 C ATOM 199 O ASP A 16 -3.336 -6.991 -0.558 1.00 0.00 O ATOM 200 CB ASP A 16 -0.902 -9.242 -0.842 1.00 0.00 C ATOM 201 CG ASP A 16 -0.957 -9.663 -2.297 1.00 0.00 C ATOM 202 OD1 ASP A 16 -0.273 -9.035 -3.128 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.671 -10.637 -2.616 1.00 0.00 O ATOM 0 H ASP A 16 0.643 -7.907 0.551 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.067 -7.258 -1.642 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.047 -9.561 -0.411 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.691 -9.753 -0.290 1.00 0.00 H new ATOM 208 N ALA A 17 -2.371 -7.658 1.363 1.00 0.00 N ATOM 209 CA ALA A 17 -3.531 -7.350 2.191 1.00 0.00 C ATOM 210 C ALA A 17 -3.750 -5.842 2.265 1.00 0.00 C ATOM 211 O ALA A 17 -4.890 -5.367 2.244 1.00 0.00 O ATOM 212 CB ALA A 17 -3.360 -7.937 3.586 1.00 0.00 C ATOM 0 H ALA A 17 -1.585 -8.059 1.874 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.412 -7.801 1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.235 -7.698 4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.253 -9.019 3.515 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.470 -7.514 4.052 1.00 0.00 H new ATOM 218 N LEU A 18 -2.652 -5.095 2.339 1.00 0.00 N ATOM 219 CA LEU A 18 -2.713 -3.639 2.392 1.00 0.00 C ATOM 220 C LEU A 18 -3.307 -3.080 1.104 1.00 0.00 C ATOM 221 O LEU A 18 -4.058 -2.107 1.131 1.00 0.00 O ATOM 222 CB LEU A 18 -1.318 -3.046 2.617 1.00 0.00 C ATOM 223 CG LEU A 18 -0.663 -3.386 3.958 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.490 -2.433 4.234 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.682 -3.336 5.091 1.00 0.00 C ATOM 0 H LEU A 18 -1.706 -5.477 2.364 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.354 -3.360 3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.663 -3.389 1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.386 -1.962 2.531 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.273 -4.402 3.902 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.949 -2.684 5.190 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.233 -2.521 3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.116 -1.410 4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.191 -3.581 6.033 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.108 -2.334 5.154 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.477 -4.056 4.898 1.00 0.00 H new ATOM 237 N ALA A 19 -2.945 -3.692 -0.020 1.00 0.00 N ATOM 238 CA ALA A 19 -3.497 -3.320 -1.320 1.00 0.00 C ATOM 239 C ALA A 19 -5.021 -3.292 -1.282 1.00 0.00 C ATOM 240 O ALA A 19 -5.642 -2.290 -1.641 1.00 0.00 O ATOM 241 CB ALA A 19 -3.012 -4.282 -2.395 1.00 0.00 C ATOM 0 H ALA A 19 -2.267 -4.453 -0.057 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.147 -2.316 -1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.431 -3.992 -3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.924 -4.249 -2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.333 -5.294 -2.149 1.00 0.00 H new ATOM 247 N ALA A 20 -5.615 -4.387 -0.821 1.00 0.00 N ATOM 248 CA ALA A 20 -7.066 -4.492 -0.722 1.00 0.00 C ATOM 249 C ALA A 20 -7.621 -3.504 0.299 1.00 0.00 C ATOM 250 O ALA A 20 -8.667 -2.890 0.078 1.00 0.00 O ATOM 251 CB ALA A 20 -7.468 -5.913 -0.357 1.00 0.00 C ATOM 0 H ALA A 20 -5.112 -5.217 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.490 -4.244 -1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.554 -5.977 -0.286 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.113 -6.600 -1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.026 -6.181 0.602 1.00 0.00 H new ATOM 257 N ALA A 21 -6.913 -3.347 1.414 1.00 0.00 N ATOM 258 CA ALA A 21 -7.339 -2.440 2.477 1.00 0.00 C ATOM 259 C ALA A 21 -7.358 -0.990 1.995 1.00 0.00 C ATOM 260 O ALA A 21 -8.262 -0.225 2.328 1.00 0.00 O ATOM 261 CB ALA A 21 -6.436 -2.587 3.693 1.00 0.00 C ATOM 0 H ALA A 21 -6.039 -3.837 1.606 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.356 -2.710 2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.766 -1.905 4.476 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.485 -3.612 4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.409 -2.350 3.415 1.00 0.00 H new ATOM 267 N LYS A 22 -6.363 -0.617 1.204 1.00 0.00 N ATOM 268 CA LYS A 22 -6.284 0.727 0.664 1.00 0.00 C ATOM 269 C LYS A 22 -7.311 0.910 -0.446 1.00 0.00 C ATOM 270 O LYS A 22 -7.947 1.961 -0.555 1.00 0.00 O ATOM 271 CB LYS A 22 -4.877 0.998 0.138 1.00 0.00 C ATOM 272 CG LYS A 22 -4.014 1.771 1.116 1.00 0.00 C ATOM 273 CD LYS A 22 -3.441 0.869 2.198 1.00 0.00 C ATOM 274 CE LYS A 22 -2.818 1.676 3.325 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.826 2.499 4.048 1.00 0.00 N ATOM 0 H LYS A 22 -5.598 -1.230 0.923 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.503 1.440 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.393 0.049 -0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.946 1.556 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.199 2.256 0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.606 2.561 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.230 0.233 2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.690 0.210 1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.331 1.000 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.043 2.326 2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.462 2.744 4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.012 3.370 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.709 1.958 4.147 1.00 0.00 H new ATOM 289 N LYS A 23 -7.469 -0.128 -1.256 1.00 0.00 N ATOM 290 CA LYS A 23 -8.457 -0.130 -2.327 1.00 0.00 C ATOM 291 C LYS A 23 -9.860 0.060 -1.767 1.00 0.00 C ATOM 292 O LYS A 23 -10.637 0.859 -2.277 1.00 0.00 O ATOM 293 CB LYS A 23 -8.388 -1.439 -3.108 1.00 0.00 C ATOM 294 CG LYS A 23 -8.568 -1.264 -4.600 1.00 0.00 C ATOM 295 CD LYS A 23 -7.245 -1.394 -5.331 1.00 0.00 C ATOM 296 CE LYS A 23 -7.256 -0.649 -6.656 1.00 0.00 C ATOM 297 NZ LYS A 23 -6.665 -1.464 -7.748 1.00 0.00 N ATOM 0 H LYS A 23 -6.921 -0.986 -1.191 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.232 0.700 -2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.425 -1.914 -2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.156 -2.116 -2.735 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.268 -2.011 -4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.005 -0.286 -4.804 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.443 -1.006 -4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.030 -2.448 -5.508 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.280 -0.381 -6.915 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.699 0.283 -6.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.689 -0.924 -8.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.680 -1.698 -7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.212 -2.341 -7.861 1.00 0.00 H new ATOM 311 N THR A 24 -10.168 -0.674 -0.708 1.00 0.00 N ATOM 312 CA THR A 24 -11.453 -0.581 -0.042 1.00 0.00 C ATOM 313 C THR A 24 -11.658 0.814 0.565 1.00 0.00 C ATOM 314 O THR A 24 -12.772 1.342 0.575 1.00 0.00 O ATOM 315 CB THR A 24 -11.551 -1.681 1.036 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.144 -2.857 0.470 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.350 -1.229 2.245 1.00 0.00 C ATOM 0 H THR A 24 -9.531 -1.351 -0.288 1.00 0.00 H new ATOM 0 HA THR A 24 -12.247 -0.733 -0.773 1.00 0.00 H new ATOM 0 HB THR A 24 -10.540 -1.900 1.379 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.204 -3.555 1.155 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.392 -2.036 2.976 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.871 -0.358 2.693 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.362 -0.968 1.935 1.00 0.00 H new ATOM 325 N ALA A 25 -10.579 1.406 1.067 1.00 0.00 N ATOM 326 CA ALA A 25 -10.631 2.768 1.588 1.00 0.00 C ATOM 327 C ALA A 25 -11.020 3.743 0.480 1.00 0.00 C ATOM 328 O ALA A 25 -11.890 4.599 0.662 1.00 0.00 O ATOM 329 CB ALA A 25 -9.293 3.159 2.199 1.00 0.00 C ATOM 0 H ALA A 25 -9.661 0.966 1.124 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.389 2.811 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.352 4.178 2.582 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.053 2.478 3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.515 3.102 1.438 1.00 0.00 H new ATOM 335 N ALA A 26 -10.368 3.603 -0.665 1.00 0.00 N ATOM 336 CA ALA A 26 -10.683 4.410 -1.835 1.00 0.00 C ATOM 337 C ALA A 26 -12.083 4.099 -2.357 1.00 0.00 C ATOM 338 O ALA A 26 -12.788 4.989 -2.824 1.00 0.00 O ATOM 339 CB ALA A 26 -9.648 4.184 -2.925 1.00 0.00 C ATOM 0 H ALA A 26 -9.612 2.933 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.660 5.459 -1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.896 4.794 -3.794 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.662 4.464 -2.554 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.643 3.132 -3.209 1.00 0.00 H new ATOM 345 N ASP A 27 -12.476 2.832 -2.268 1.00 0.00 N ATOM 346 CA ASP A 27 -13.801 2.389 -2.705 1.00 0.00 C ATOM 347 C ASP A 27 -14.899 3.155 -1.982 1.00 0.00 C ATOM 348 O ASP A 27 -15.897 3.549 -2.583 1.00 0.00 O ATOM 349 CB ASP A 27 -13.972 0.892 -2.452 1.00 0.00 C ATOM 350 CG ASP A 27 -14.944 0.246 -3.417 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.297 0.881 -4.434 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.351 -0.909 -3.171 1.00 0.00 O ATOM 0 H ASP A 27 -11.891 2.085 -1.894 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.882 2.587 -3.774 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.003 0.400 -2.535 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.322 0.737 -1.431 1.00 0.00 H new ATOM 357 N ALA A 28 -14.706 3.358 -0.686 1.00 0.00 N ATOM 358 CA ALA A 28 -15.632 4.155 0.110 1.00 0.00 C ATOM 359 C ALA A 28 -15.790 5.554 -0.479 1.00 0.00 C ATOM 360 O ALA A 28 -16.906 6.041 -0.666 1.00 0.00 O ATOM 361 CB ALA A 28 -15.157 4.227 1.553 1.00 0.00 C ATOM 0 H ALA A 28 -13.916 2.982 -0.162 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.609 3.672 0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.857 4.825 2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.104 3.221 1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.169 4.687 1.588 1.00 0.00 H new