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 19:sc= 0.779 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 2.295 -10.959 1.620 1.00 0.00 N ATOM 163 CA THR A 13 0.949 -10.928 2.164 1.00 0.00 C ATOM 164 C THR A 13 0.651 -9.595 2.841 1.00 0.00 C ATOM 165 O THR A 13 -0.497 -9.155 2.901 1.00 0.00 O ATOM 166 CB THR A 13 0.773 -12.062 3.180 1.00 0.00 C ATOM 167 OG1 THR A 13 1.902 -12.948 3.113 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.505 -12.830 2.904 1.00 0.00 C ATOM 0 HA THR A 13 0.252 -11.056 1.336 1.00 0.00 H new ATOM 0 HB THR A 13 0.708 -11.632 4.180 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.650 -12.492 2.673 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.613 -13.631 3.635 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.358 -12.155 2.976 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.464 -13.257 1.902 1.00 0.00 H new ATOM 176 N ALA A 14 1.696 -8.956 3.346 1.00 0.00 N ATOM 177 CA ALA A 14 1.559 -7.661 3.997 1.00 0.00 C ATOM 178 C ALA A 14 1.108 -6.612 2.991 1.00 0.00 C ATOM 179 O ALA A 14 0.092 -5.948 3.186 1.00 0.00 O ATOM 180 CB ALA A 14 2.870 -7.245 4.648 1.00 0.00 C ATOM 0 H ALA A 14 2.651 -9.314 3.317 1.00 0.00 H new ATOM 0 HA ALA A 14 0.803 -7.745 4.777 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.746 -6.275 5.129 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.157 -7.986 5.394 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.648 -7.176 3.888 1.00 0.00 H new ATOM 186 N ALA A 15 1.855 -6.489 1.900 1.00 0.00 N ATOM 187 CA ALA A 15 1.507 -5.557 0.835 1.00 0.00 C ATOM 188 C ALA A 15 0.228 -6.002 0.129 1.00 0.00 C ATOM 189 O ALA A 15 -0.509 -5.187 -0.422 1.00 0.00 O ATOM 190 CB ALA A 15 2.648 -5.440 -0.165 1.00 0.00 C ATOM 0 H ALA A 15 2.707 -7.024 1.730 1.00 0.00 H new ATOM 0 HA ALA A 15 1.334 -4.578 1.281 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.371 -4.740 -0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.542 -5.078 0.343 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.850 -6.418 -0.603 1.00 0.00 H new ATOM 196 N ASP A 16 -0.030 -7.303 0.170 1.00 0.00 N ATOM 197 CA ASP A 16 -1.218 -7.876 -0.450 1.00 0.00 C ATOM 198 C ASP A 16 -2.474 -7.423 0.280 1.00 0.00 C ATOM 199 O ASP A 16 -3.430 -6.945 -0.333 1.00 0.00 O ATOM 200 CB ASP A 16 -1.135 -9.401 -0.438 1.00 0.00 C ATOM 201 CG ASP A 16 -1.382 -10.001 -1.805 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.892 -9.288 -2.694 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.064 -11.189 -2.001 1.00 0.00 O ATOM 0 H ASP A 16 0.572 -7.986 0.630 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.268 -7.528 -1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.151 -9.706 -0.082 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.866 -9.797 0.267 1.00 0.00 H new ATOM 208 N ALA A 17 -2.452 -7.561 1.600 1.00 0.00 N ATOM 209 CA ALA A 17 -3.568 -7.140 2.434 1.00 0.00 C ATOM 210 C ALA A 17 -3.747 -5.629 2.361 1.00 0.00 C ATOM 211 O ALA A 17 -4.868 -5.121 2.428 1.00 0.00 O ATOM 212 CB ALA A 17 -3.352 -7.585 3.873 1.00 0.00 C ATOM 0 H ALA A 17 -1.670 -7.963 2.116 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.477 -7.611 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.195 -7.263 4.484 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.272 -8.671 3.910 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.434 -7.140 4.258 1.00 0.00 H new ATOM 218 N LEU A 18 -2.636 -4.917 2.210 1.00 0.00 N ATOM 219 CA LEU A 18 -2.667 -3.464 2.102 1.00 0.00 C ATOM 220 C LEU A 18 -3.313 -3.031 0.792 1.00 0.00 C ATOM 221 O LEU A 18 -4.107 -2.093 0.771 1.00 0.00 O ATOM 222 CB LEU A 18 -1.255 -2.894 2.194 1.00 0.00 C ATOM 223 CG LEU A 18 -0.620 -2.954 3.576 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.796 -2.424 3.521 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.447 -2.175 4.588 1.00 0.00 C ATOM 0 H LEU A 18 -1.702 -5.323 2.160 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.263 -3.077 2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.616 -3.434 1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.278 -1.854 1.867 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.591 -3.995 3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.241 -2.471 4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.384 -3.029 2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.784 -1.390 3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.972 -2.233 5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.513 -1.132 4.278 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.449 -2.601 4.644 1.00 0.00 H new ATOM 237 N ALA A 19 -2.970 -3.718 -0.292 1.00 0.00 N ATOM 238 CA ALA A 19 -3.529 -3.422 -1.605 1.00 0.00 C ATOM 239 C ALA A 19 -5.051 -3.486 -1.571 1.00 0.00 C ATOM 240 O ALA A 19 -5.732 -2.617 -2.116 1.00 0.00 O ATOM 241 CB ALA A 19 -2.982 -4.384 -2.648 1.00 0.00 C ATOM 0 H ALA A 19 -2.302 -4.489 -0.286 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.234 -2.409 -1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.411 -4.147 -3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.897 -4.290 -2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.245 -5.406 -2.374 1.00 0.00 H new ATOM 247 N ALA A 20 -5.572 -4.506 -0.906 1.00 0.00 N ATOM 248 CA ALA A 20 -7.010 -4.671 -0.762 1.00 0.00 C ATOM 249 C ALA A 20 -7.592 -3.589 0.143 1.00 0.00 C ATOM 250 O ALA A 20 -8.578 -2.934 -0.204 1.00 0.00 O ATOM 251 CB ALA A 20 -7.325 -6.053 -0.212 1.00 0.00 C ATOM 0 H ALA A 20 -5.018 -5.234 -0.456 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.470 -4.572 -1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.404 -6.166 -0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.945 -6.812 -0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.852 -6.173 0.763 1.00 0.00 H new ATOM 257 N ALA A 21 -6.957 -3.390 1.293 1.00 0.00 N ATOM 258 CA ALA A 21 -7.416 -2.414 2.273 1.00 0.00 C ATOM 259 C ALA A 21 -7.414 -1.001 1.698 1.00 0.00 C ATOM 260 O ALA A 21 -8.369 -0.244 1.884 1.00 0.00 O ATOM 261 CB ALA A 21 -6.550 -2.470 3.522 1.00 0.00 C ATOM 0 H ALA A 21 -6.116 -3.897 1.570 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.442 -2.669 2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.905 -1.735 4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.607 -3.467 3.960 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.516 -2.248 3.258 1.00 0.00 H new ATOM 267 N LYS A 22 -6.354 -0.658 0.976 1.00 0.00 N ATOM 268 CA LYS A 22 -6.230 0.669 0.395 1.00 0.00 C ATOM 269 C LYS A 22 -7.228 0.852 -0.745 1.00 0.00 C ATOM 270 O LYS A 22 -7.741 1.950 -0.965 1.00 0.00 O ATOM 271 CB LYS A 22 -4.806 0.905 -0.115 1.00 0.00 C ATOM 272 CG LYS A 22 -3.967 1.775 0.804 1.00 0.00 C ATOM 273 CD LYS A 22 -3.036 0.942 1.668 1.00 0.00 C ATOM 274 CE LYS A 22 -1.908 1.784 2.240 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.692 1.742 1.382 1.00 0.00 N ATOM 0 H LYS A 22 -5.570 -1.281 0.780 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.449 1.400 1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.311 -0.058 -0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.854 1.371 -1.099 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.382 2.475 0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.622 2.369 1.442 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.602 0.488 2.482 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.619 0.127 1.076 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.243 2.816 2.345 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.659 1.427 3.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.054 2.329 1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.357 0.761 1.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.922 2.107 0.436 1.00 0.00 H new ATOM 289 N LYS A 23 -7.501 -0.230 -1.464 1.00 0.00 N ATOM 290 CA LYS A 23 -8.460 -0.198 -2.563 1.00 0.00 C ATOM 291 C LYS A 23 -9.870 0.016 -2.035 1.00 0.00 C ATOM 292 O LYS A 23 -10.618 0.842 -2.553 1.00 0.00 O ATOM 293 CB LYS A 23 -8.401 -1.498 -3.365 1.00 0.00 C ATOM 294 CG LYS A 23 -8.955 -1.373 -4.776 1.00 0.00 C ATOM 295 CD LYS A 23 -9.144 -2.735 -5.425 1.00 0.00 C ATOM 296 CE LYS A 23 -10.567 -3.242 -5.250 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.332 -3.236 -6.529 1.00 0.00 N ATOM 0 H LYS A 23 -7.072 -1.142 -1.306 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.197 0.633 -3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.366 -1.834 -3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.959 -2.268 -2.832 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.909 -0.847 -4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.277 -0.771 -5.382 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.908 -2.669 -6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.446 -3.448 -4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.542 -4.255 -4.849 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.084 -2.622 -4.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.295 -3.590 -6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.380 -2.266 -6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.856 -3.849 -7.221 1.00 0.00 H new ATOM 311 N THR A 24 -10.219 -0.728 -0.999 1.00 0.00 N ATOM 312 CA THR A 24 -11.523 -0.636 -0.394 1.00 0.00 C ATOM 313 C THR A 24 -11.735 0.734 0.254 1.00 0.00 C ATOM 314 O THR A 24 -12.813 1.322 0.143 1.00 0.00 O ATOM 315 CB THR A 24 -11.690 -1.769 0.627 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.056 -2.975 -0.055 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.730 -1.432 1.668 1.00 0.00 C ATOM 0 H THR A 24 -9.602 -1.410 -0.559 1.00 0.00 H new ATOM 0 HA THR A 24 -12.284 -0.743 -1.167 1.00 0.00 H new ATOM 0 HB THR A 24 -10.739 -1.906 1.141 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.161 -3.700 0.596 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.820 -2.258 2.373 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.431 -0.530 2.202 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.691 -1.264 1.181 1.00 0.00 H new ATOM 325 N ALA A 25 -10.696 1.248 0.905 1.00 0.00 N ATOM 326 CA ALA A 25 -10.742 2.589 1.482 1.00 0.00 C ATOM 327 C ALA A 25 -11.017 3.628 0.399 1.00 0.00 C ATOM 328 O ALA A 25 -11.870 4.504 0.561 1.00 0.00 O ATOM 329 CB ALA A 25 -9.441 2.905 2.202 1.00 0.00 C ATOM 0 H ALA A 25 -9.813 0.758 1.047 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.555 2.623 2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.494 3.908 2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.283 2.181 3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.612 2.852 1.496 1.00 0.00 H new ATOM 335 N ALA A 26 -10.290 3.515 -0.709 1.00 0.00 N ATOM 336 CA ALA A 26 -10.483 4.401 -1.853 1.00 0.00 C ATOM 337 C ALA A 26 -11.879 4.236 -2.446 1.00 0.00 C ATOM 338 O ALA A 26 -12.501 5.211 -2.869 1.00 0.00 O ATOM 339 CB ALA A 26 -9.424 4.137 -2.913 1.00 0.00 C ATOM 0 H ALA A 26 -9.559 2.816 -0.839 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.383 5.429 -1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.582 4.806 -3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.435 4.313 -2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.496 3.103 -3.249 1.00 0.00 H new ATOM 345 N ASP A 27 -12.359 2.998 -2.475 1.00 0.00 N ATOM 346 CA ASP A 27 -13.697 2.690 -2.978 1.00 0.00 C ATOM 347 C ASP A 27 -14.766 3.378 -2.135 1.00 0.00 C ATOM 348 O ASP A 27 -15.626 4.091 -2.657 1.00 0.00 O ATOM 349 CB ASP A 27 -13.932 1.177 -2.975 1.00 0.00 C ATOM 350 CG ASP A 27 -15.032 0.745 -3.927 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.872 1.587 -4.304 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.062 -0.442 -4.307 1.00 0.00 O ATOM 0 H ASP A 27 -11.837 2.183 -2.153 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.766 3.061 -4.000 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.005 0.671 -3.246 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.187 0.857 -1.965 1.00 0.00 H new ATOM 357 N ALA A 28 -14.701 3.167 -0.827 1.00 0.00 N ATOM 358 CA ALA A 28 -15.670 3.746 0.100 1.00 0.00 C ATOM 359 C ALA A 28 -15.663 5.269 0.031 1.00 0.00 C ATOM 360 O ALA A 28 -16.715 5.908 0.092 1.00 0.00 O ATOM 361 CB ALA A 28 -15.386 3.279 1.520 1.00 0.00 C ATOM 0 H ALA A 28 -13.984 2.596 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.662 3.403 -0.194 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.116 3.718 2.200 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.455 2.192 1.566 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.384 3.592 1.812 1.00 0.00 H new