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 7:sc= 0.833 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -141:sc= 1.08 (180deg=0.732) USER MOD Single : A 24 THR OG1 : rot 83:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 1.859 -11.295 1.353 1.00 0.00 N ATOM 163 CA THR A 13 0.532 -11.148 1.939 1.00 0.00 C ATOM 164 C THR A 13 0.381 -9.841 2.715 1.00 0.00 C ATOM 165 O THR A 13 -0.705 -9.262 2.770 1.00 0.00 O ATOM 166 CB THR A 13 0.239 -12.325 2.880 1.00 0.00 C ATOM 167 OG1 THR A 13 1.215 -13.362 2.679 1.00 0.00 O ATOM 168 CG2 THR A 13 -1.160 -12.870 2.642 1.00 0.00 C ATOM 0 HA THR A 13 -0.180 -11.134 1.114 1.00 0.00 H new ATOM 0 HB THR A 13 0.297 -11.971 3.909 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.914 -13.040 2.072 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.346 -13.703 3.320 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.893 -12.084 2.824 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.246 -13.214 1.611 1.00 0.00 H new ATOM 176 N ALA A 14 1.475 -9.377 3.303 1.00 0.00 N ATOM 177 CA ALA A 14 1.468 -8.138 4.069 1.00 0.00 C ATOM 178 C ALA A 14 1.114 -6.955 3.175 1.00 0.00 C ATOM 179 O ALA A 14 0.231 -6.161 3.497 1.00 0.00 O ATOM 180 CB ALA A 14 2.818 -7.921 4.737 1.00 0.00 C ATOM 0 H ALA A 14 2.382 -9.842 3.264 1.00 0.00 H new ATOM 0 HA ALA A 14 0.707 -8.216 4.846 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.797 -6.991 5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.029 -8.753 5.409 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.596 -7.863 3.975 1.00 0.00 H new ATOM 186 N ALA A 15 1.800 -6.855 2.044 1.00 0.00 N ATOM 187 CA ALA A 15 1.544 -5.788 1.086 1.00 0.00 C ATOM 188 C ALA A 15 0.288 -6.079 0.274 1.00 0.00 C ATOM 189 O ALA A 15 -0.386 -5.162 -0.193 1.00 0.00 O ATOM 190 CB ALA A 15 2.743 -5.596 0.168 1.00 0.00 C ATOM 0 H ALA A 15 2.539 -7.501 1.767 1.00 0.00 H new ATOM 0 HA ALA A 15 1.383 -4.864 1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.534 -4.795 -0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.618 -5.335 0.763 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.937 -6.521 -0.376 1.00 0.00 H new ATOM 196 N ASP A 16 -0.036 -7.362 0.137 1.00 0.00 N ATOM 197 CA ASP A 16 -1.220 -7.785 -0.606 1.00 0.00 C ATOM 198 C ASP A 16 -2.480 -7.296 0.087 1.00 0.00 C ATOM 199 O ASP A 16 -3.393 -6.765 -0.551 1.00 0.00 O ATOM 200 CB ASP A 16 -1.267 -9.310 -0.728 1.00 0.00 C ATOM 201 CG ASP A 16 -1.937 -9.760 -2.015 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.385 -9.499 -3.108 1.00 0.00 O ATOM 203 OD2 ASP A 16 -3.028 -10.366 -1.942 1.00 0.00 O ATOM 0 H ASP A 16 0.507 -8.130 0.532 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.164 -7.351 -1.604 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.253 -9.708 -0.690 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.805 -9.725 0.124 1.00 0.00 H new ATOM 208 N ALA A 17 -2.513 -7.470 1.401 1.00 0.00 N ATOM 209 CA ALA A 17 -3.638 -7.025 2.210 1.00 0.00 C ATOM 210 C ALA A 17 -3.727 -5.506 2.214 1.00 0.00 C ATOM 211 O ALA A 17 -4.814 -4.938 2.243 1.00 0.00 O ATOM 212 CB ALA A 17 -3.505 -7.552 3.630 1.00 0.00 C ATOM 0 H ALA A 17 -1.767 -7.920 1.932 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.555 -7.421 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.353 -7.212 4.225 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.487 -8.642 3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.580 -7.180 4.071 1.00 0.00 H new ATOM 218 N LEU A 18 -2.572 -4.854 2.167 1.00 0.00 N ATOM 219 CA LEU A 18 -2.518 -3.400 2.147 1.00 0.00 C ATOM 220 C LEU A 18 -3.100 -2.858 0.849 1.00 0.00 C ATOM 221 O LEU A 18 -3.855 -1.887 0.860 1.00 0.00 O ATOM 222 CB LEU A 18 -1.079 -2.913 2.308 1.00 0.00 C ATOM 223 CG LEU A 18 -0.483 -3.082 3.705 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.868 -2.393 3.776 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.421 -2.524 4.765 1.00 0.00 C ATOM 0 H LEU A 18 -1.660 -5.311 2.142 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.113 -3.031 2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.450 -3.448 1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.038 -1.857 2.039 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.350 -4.146 3.900 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.288 -2.517 4.774 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.541 -2.836 3.042 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.746 -1.331 3.563 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.975 -2.656 5.751 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.588 -1.463 4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.373 -3.053 4.724 1.00 0.00 H new ATOM 237 N ALA A 19 -2.738 -3.486 -0.264 1.00 0.00 N ATOM 238 CA ALA A 19 -3.277 -3.112 -1.566 1.00 0.00 C ATOM 239 C ALA A 19 -4.798 -3.219 -1.566 1.00 0.00 C ATOM 240 O ALA A 19 -5.494 -2.364 -2.114 1.00 0.00 O ATOM 241 CB ALA A 19 -2.682 -3.987 -2.659 1.00 0.00 C ATOM 0 H ALA A 19 -2.072 -4.258 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.005 -2.076 -1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.095 -3.695 -3.624 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.599 -3.863 -2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.925 -5.031 -2.462 1.00 0.00 H new ATOM 247 N ALA A 20 -5.303 -4.266 -0.927 1.00 0.00 N ATOM 248 CA ALA A 20 -6.738 -4.464 -0.798 1.00 0.00 C ATOM 249 C ALA A 20 -7.341 -3.422 0.136 1.00 0.00 C ATOM 250 O ALA A 20 -8.347 -2.793 -0.189 1.00 0.00 O ATOM 251 CB ALA A 20 -7.036 -5.863 -0.286 1.00 0.00 C ATOM 0 H ALA A 20 -4.737 -4.993 -0.489 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.190 -4.349 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.114 -5.995 -0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.638 -6.599 -0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.570 -6.000 0.690 1.00 0.00 H new ATOM 257 N ALA A 21 -6.708 -3.235 1.288 1.00 0.00 N ATOM 258 CA ALA A 21 -7.172 -2.279 2.288 1.00 0.00 C ATOM 259 C ALA A 21 -7.240 -0.868 1.715 1.00 0.00 C ATOM 260 O ALA A 21 -8.234 -0.164 1.900 1.00 0.00 O ATOM 261 CB ALA A 21 -6.268 -2.308 3.509 1.00 0.00 C ATOM 0 H ALA A 21 -5.862 -3.739 1.555 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.179 -2.570 2.587 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.628 -1.589 4.245 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.276 -3.308 3.944 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.251 -2.048 3.215 1.00 0.00 H new ATOM 267 N LYS A 22 -6.199 -0.468 0.992 1.00 0.00 N ATOM 268 CA LYS A 22 -6.151 0.861 0.400 1.00 0.00 C ATOM 269 C LYS A 22 -7.205 0.993 -0.694 1.00 0.00 C ATOM 270 O LYS A 22 -7.787 2.062 -0.887 1.00 0.00 O ATOM 271 CB LYS A 22 -4.759 1.135 -0.176 1.00 0.00 C ATOM 272 CG LYS A 22 -3.949 2.132 0.637 1.00 0.00 C ATOM 273 CD LYS A 22 -2.946 1.434 1.543 1.00 0.00 C ATOM 274 CE LYS A 22 -2.365 2.384 2.577 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.064 2.959 2.140 1.00 0.00 N ATOM 0 H LYS A 22 -5.379 -1.045 0.803 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.361 1.595 1.178 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.209 0.196 -0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.864 1.509 -1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.422 2.808 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.622 2.742 1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.432 0.599 2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.140 1.016 0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.073 3.191 2.765 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.228 1.854 3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.704 3.601 2.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.380 2.191 1.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.198 3.487 1.254 1.00 0.00 H new ATOM 289 N LYS A 23 -7.453 -0.110 -1.400 1.00 0.00 N ATOM 290 CA LYS A 23 -8.467 -0.142 -2.442 1.00 0.00 C ATOM 291 C LYS A 23 -9.837 0.056 -1.825 1.00 0.00 C ATOM 292 O LYS A 23 -10.663 0.798 -2.345 1.00 0.00 O ATOM 293 CB LYS A 23 -8.426 -1.472 -3.201 1.00 0.00 C ATOM 294 CG LYS A 23 -9.131 -1.420 -4.545 1.00 0.00 C ATOM 295 CD LYS A 23 -9.961 -2.667 -4.791 1.00 0.00 C ATOM 296 CE LYS A 23 -11.444 -2.398 -4.590 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.985 -1.458 -5.610 1.00 0.00 N ATOM 0 H LYS A 23 -6.961 -0.993 -1.265 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.265 0.663 -3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.387 -1.762 -3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.886 -2.247 -2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.774 -0.541 -4.585 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.393 -1.311 -5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.789 -3.025 -5.806 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.639 -3.459 -4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.992 -3.339 -4.637 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.606 -1.985 -3.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.664 -0.811 -5.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.205 -0.908 -6.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.464 -1.997 -6.359 1.00 0.00 H new ATOM 311 N THR A 24 -10.057 -0.612 -0.707 1.00 0.00 N ATOM 312 CA THR A 24 -11.283 -0.488 0.039 1.00 0.00 C ATOM 313 C THR A 24 -11.493 0.944 0.536 1.00 0.00 C ATOM 314 O THR A 24 -12.576 1.509 0.384 1.00 0.00 O ATOM 315 CB THR A 24 -11.263 -1.438 1.233 1.00 0.00 C ATOM 316 OG1 THR A 24 -10.753 -2.723 0.846 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.647 -1.589 1.786 1.00 0.00 C ATOM 0 H THR A 24 -9.383 -1.257 -0.294 1.00 0.00 H new ATOM 0 HA THR A 24 -12.106 -0.745 -0.628 1.00 0.00 H new ATOM 0 HB THR A 24 -10.610 -1.019 1.999 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.773 -2.703 0.857 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.626 -2.268 2.638 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.019 -0.616 2.107 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.304 -1.993 1.016 1.00 0.00 H new ATOM 325 N ALA A 25 -10.449 1.512 1.138 1.00 0.00 N ATOM 326 CA ALA A 25 -10.485 2.892 1.618 1.00 0.00 C ATOM 327 C ALA A 25 -10.904 3.848 0.504 1.00 0.00 C ATOM 328 O ALA A 25 -11.680 4.780 0.725 1.00 0.00 O ATOM 329 CB ALA A 25 -9.125 3.291 2.175 1.00 0.00 C ATOM 0 H ALA A 25 -9.563 1.034 1.305 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.226 2.956 2.415 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.165 4.321 2.529 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.864 2.632 3.003 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.372 3.206 1.392 1.00 0.00 H new ATOM 335 N ALA A 26 -10.398 3.597 -0.695 1.00 0.00 N ATOM 336 CA ALA A 26 -10.719 4.427 -1.850 1.00 0.00 C ATOM 337 C ALA A 26 -12.117 4.113 -2.372 1.00 0.00 C ATOM 338 O ALA A 26 -12.863 5.007 -2.772 1.00 0.00 O ATOM 339 CB ALA A 26 -9.683 4.225 -2.943 1.00 0.00 C ATOM 0 H ALA A 26 -9.763 2.824 -0.895 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.702 5.472 -1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.933 4.850 -3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.698 4.502 -2.567 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.674 3.178 -3.247 1.00 0.00 H new ATOM 345 N ASP A 27 -12.461 2.833 -2.356 1.00 0.00 N ATOM 346 CA ASP A 27 -13.761 2.362 -2.823 1.00 0.00 C ATOM 347 C ASP A 27 -14.894 2.969 -2.008 1.00 0.00 C ATOM 348 O ASP A 27 -15.922 3.365 -2.555 1.00 0.00 O ATOM 349 CB ASP A 27 -13.828 0.840 -2.743 1.00 0.00 C ATOM 350 CG ASP A 27 -14.700 0.247 -3.827 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.929 0.182 -3.640 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.156 -0.164 -4.874 1.00 0.00 O ATOM 0 H ASP A 27 -11.848 2.090 -2.019 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.878 2.677 -3.860 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.822 0.429 -2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.215 0.546 -1.767 1.00 0.00 H new ATOM 357 N ALA A 28 -14.694 3.049 -0.698 1.00 0.00 N ATOM 358 CA ALA A 28 -15.684 3.640 0.193 1.00 0.00 C ATOM 359 C ALA A 28 -15.901 5.111 -0.146 1.00 0.00 C ATOM 360 O ALA A 28 -17.029 5.607 -0.119 1.00 0.00 O ATOM 361 CB ALA A 28 -15.255 3.484 1.642 1.00 0.00 C ATOM 0 H ALA A 28 -13.854 2.711 -0.229 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.629 3.114 0.055 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.006 3.931 2.294 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.153 2.425 1.879 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.298 3.984 1.794 1.00 0.00 H new