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 -3:sc= 0.82 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 83:sc= 0.134 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 1.715 -11.347 0.672 1.00 0.00 N ATOM 163 CA THR A 13 0.754 -11.300 1.783 1.00 0.00 C ATOM 164 C THR A 13 0.639 -9.935 2.478 1.00 0.00 C ATOM 165 O THR A 13 -0.442 -9.340 2.508 1.00 0.00 O ATOM 166 CB THR A 13 1.121 -12.365 2.829 1.00 0.00 C ATOM 167 OG1 THR A 13 2.369 -12.983 2.471 1.00 0.00 O ATOM 168 CG2 THR A 13 0.032 -13.420 2.919 1.00 0.00 C ATOM 0 HA THR A 13 -0.220 -11.495 1.334 1.00 0.00 H new ATOM 0 HB THR A 13 1.219 -11.883 3.802 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.684 -12.615 1.619 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.309 -14.166 3.664 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.908 -12.949 3.208 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.088 -13.903 1.949 1.00 0.00 H new ATOM 176 N ALA A 14 1.743 -9.430 3.018 1.00 0.00 N ATOM 177 CA ALA A 14 1.708 -8.207 3.820 1.00 0.00 C ATOM 178 C ALA A 14 1.318 -6.997 2.976 1.00 0.00 C ATOM 179 O ALA A 14 0.470 -6.194 3.372 1.00 0.00 O ATOM 180 CB ALA A 14 3.052 -7.977 4.496 1.00 0.00 C ATOM 0 H ALA A 14 2.670 -9.844 2.917 1.00 0.00 H new ATOM 0 HA ALA A 14 0.946 -8.333 4.589 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.009 -7.063 5.089 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.281 -8.821 5.146 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.829 -7.882 3.738 1.00 0.00 H new ATOM 186 N ALA A 15 1.927 -6.883 1.806 1.00 0.00 N ATOM 187 CA ALA A 15 1.642 -5.778 0.903 1.00 0.00 C ATOM 188 C ALA A 15 0.253 -5.924 0.291 1.00 0.00 C ATOM 189 O ALA A 15 -0.376 -4.937 -0.101 1.00 0.00 O ATOM 190 CB ALA A 15 2.700 -5.700 -0.187 1.00 0.00 C ATOM 0 H ALA A 15 2.623 -7.543 1.459 1.00 0.00 H new ATOM 0 HA ALA A 15 1.664 -4.851 1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.474 -4.869 -0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.679 -5.545 0.267 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.707 -6.630 -0.755 1.00 0.00 H new ATOM 196 N ASP A 16 -0.232 -7.158 0.248 1.00 0.00 N ATOM 197 CA ASP A 16 -1.521 -7.466 -0.354 1.00 0.00 C ATOM 198 C ASP A 16 -2.649 -7.015 0.556 1.00 0.00 C ATOM 199 O ASP A 16 -3.672 -6.514 0.092 1.00 0.00 O ATOM 200 CB ASP A 16 -1.651 -8.965 -0.615 1.00 0.00 C ATOM 201 CG ASP A 16 -2.276 -9.260 -1.956 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.096 -8.457 -2.892 1.00 0.00 O ATOM 203 OD2 ASP A 16 -2.938 -10.310 -2.090 1.00 0.00 O ATOM 0 H ASP A 16 0.255 -7.970 0.628 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.586 -6.933 -1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.665 -9.427 -0.567 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.254 -9.418 0.172 1.00 0.00 H new ATOM 208 N ALA A 17 -2.453 -7.202 1.857 1.00 0.00 N ATOM 209 CA ALA A 17 -3.415 -6.734 2.845 1.00 0.00 C ATOM 210 C ALA A 17 -3.619 -5.233 2.704 1.00 0.00 C ATOM 211 O ALA A 17 -4.745 -4.739 2.711 1.00 0.00 O ATOM 212 CB ALA A 17 -2.935 -7.076 4.248 1.00 0.00 C ATOM 0 H ALA A 17 -1.638 -7.673 2.250 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.369 -7.233 2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.662 -6.721 4.978 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.825 -8.156 4.341 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.974 -6.596 4.431 1.00 0.00 H new ATOM 218 N LEU A 18 -2.515 -4.516 2.543 1.00 0.00 N ATOM 219 CA LEU A 18 -2.558 -3.073 2.365 1.00 0.00 C ATOM 220 C LEU A 18 -3.196 -2.714 1.030 1.00 0.00 C ATOM 221 O LEU A 18 -3.983 -1.775 0.947 1.00 0.00 O ATOM 222 CB LEU A 18 -1.150 -2.479 2.447 1.00 0.00 C ATOM 223 CG LEU A 18 -0.416 -2.719 3.767 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.961 -2.084 3.720 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.221 -2.167 4.938 1.00 0.00 C ATOM 0 H LEU A 18 -1.576 -4.913 2.532 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.165 -2.652 3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.551 -2.894 1.636 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.216 -1.404 2.277 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.301 -3.793 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.475 -2.261 4.665 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.537 -2.524 2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.861 -1.011 3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.682 -2.348 5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.367 -1.095 4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.191 -2.663 4.979 1.00 0.00 H new ATOM 237 N ALA A 19 -2.857 -3.473 -0.007 1.00 0.00 N ATOM 238 CA ALA A 19 -3.392 -3.242 -1.344 1.00 0.00 C ATOM 239 C ALA A 19 -4.912 -3.355 -1.359 1.00 0.00 C ATOM 240 O ALA A 19 -5.602 -2.493 -1.909 1.00 0.00 O ATOM 241 CB ALA A 19 -2.780 -4.224 -2.333 1.00 0.00 C ATOM 0 H ALA A 19 -2.210 -4.259 0.054 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.128 -2.227 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.188 -4.041 -3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.698 -4.092 -2.355 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.015 -5.243 -2.026 1.00 0.00 H new ATOM 247 N ALA A 20 -5.429 -4.413 -0.746 1.00 0.00 N ATOM 248 CA ALA A 20 -6.868 -4.636 -0.687 1.00 0.00 C ATOM 249 C ALA A 20 -7.543 -3.595 0.201 1.00 0.00 C ATOM 250 O ALA A 20 -8.604 -3.064 -0.139 1.00 0.00 O ATOM 251 CB ALA A 20 -7.166 -6.039 -0.182 1.00 0.00 C ATOM 0 H ALA A 20 -4.872 -5.131 -0.282 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.271 -4.535 -1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.245 -6.190 -0.143 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.721 -6.771 -0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.746 -6.163 0.816 1.00 0.00 H new ATOM 257 N ALA A 21 -6.919 -3.313 1.339 1.00 0.00 N ATOM 258 CA ALA A 21 -7.412 -2.295 2.257 1.00 0.00 C ATOM 259 C ALA A 21 -7.499 -0.937 1.567 1.00 0.00 C ATOM 260 O ALA A 21 -8.566 -0.334 1.518 1.00 0.00 O ATOM 261 CB ALA A 21 -6.524 -2.215 3.489 1.00 0.00 C ATOM 0 H ALA A 21 -6.066 -3.779 1.648 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.416 -2.578 2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.907 -1.450 4.164 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.520 -3.179 3.998 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.508 -1.959 3.189 1.00 0.00 H new ATOM 267 N LYS A 22 -6.371 -0.460 1.047 1.00 0.00 N ATOM 268 CA LYS A 22 -6.329 0.806 0.311 1.00 0.00 C ATOM 269 C LYS A 22 -7.366 0.852 -0.811 1.00 0.00 C ATOM 270 O LYS A 22 -7.999 1.884 -1.034 1.00 0.00 O ATOM 271 CB LYS A 22 -4.931 1.034 -0.268 1.00 0.00 C ATOM 272 CG LYS A 22 -4.063 1.960 0.571 1.00 0.00 C ATOM 273 CD LYS A 22 -3.565 1.268 1.830 1.00 0.00 C ATOM 274 CE LYS A 22 -2.320 1.943 2.379 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.635 2.885 3.483 1.00 0.00 N ATOM 0 H LYS A 22 -5.469 -0.931 1.121 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.568 1.600 1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.428 0.072 -0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.027 1.450 -1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.212 2.298 -0.021 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.634 2.847 0.844 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.349 1.278 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.347 0.223 1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.625 1.184 2.738 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.816 2.482 1.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.757 3.323 3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.277 3.625 3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.092 2.368 4.261 1.00 0.00 H new ATOM 289 N LYS A 23 -7.543 -0.267 -1.506 1.00 0.00 N ATOM 290 CA LYS A 23 -8.515 -0.348 -2.589 1.00 0.00 C ATOM 291 C LYS A 23 -9.918 -0.122 -2.047 1.00 0.00 C ATOM 292 O LYS A 23 -10.694 0.661 -2.591 1.00 0.00 O ATOM 293 CB LYS A 23 -8.438 -1.712 -3.279 1.00 0.00 C ATOM 294 CG LYS A 23 -9.138 -1.752 -4.628 1.00 0.00 C ATOM 295 CD LYS A 23 -8.166 -2.052 -5.756 1.00 0.00 C ATOM 296 CE LYS A 23 -7.884 -3.543 -5.872 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.493 -3.929 -7.254 1.00 0.00 N ATOM 0 H LYS A 23 -7.026 -1.130 -1.338 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.284 0.427 -3.320 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.391 -1.983 -3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.880 -2.465 -2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.920 -2.511 -4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.626 -0.795 -4.813 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.575 -1.684 -6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.232 -1.517 -5.584 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.088 -3.816 -5.180 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.770 -4.104 -5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.310 -4.952 -7.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.263 -3.692 -7.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.632 -3.413 -7.528 1.00 0.00 H new ATOM 311 N THR A 24 -10.217 -0.802 -0.951 1.00 0.00 N ATOM 312 CA THR A 24 -11.484 -0.681 -0.279 1.00 0.00 C ATOM 313 C THR A 24 -11.679 0.735 0.270 1.00 0.00 C ATOM 314 O THR A 24 -12.752 1.322 0.142 1.00 0.00 O ATOM 315 CB THR A 24 -11.535 -1.708 0.856 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.663 -3.031 0.315 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.671 -1.422 1.802 1.00 0.00 C ATOM 0 H THR A 24 -9.575 -1.457 -0.505 1.00 0.00 H new ATOM 0 HA THR A 24 -12.290 -0.872 -0.988 1.00 0.00 H new ATOM 0 HB THR A 24 -10.604 -1.637 1.419 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.778 -3.368 0.061 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.680 -2.169 2.596 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.541 -0.431 2.237 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.615 -1.459 1.259 1.00 0.00 H new ATOM 325 N ALA A 25 -10.625 1.274 0.874 1.00 0.00 N ATOM 326 CA ALA A 25 -10.649 2.629 1.418 1.00 0.00 C ATOM 327 C ALA A 25 -10.975 3.651 0.331 1.00 0.00 C ATOM 328 O ALA A 25 -11.851 4.501 0.505 1.00 0.00 O ATOM 329 CB ALA A 25 -9.316 2.957 2.072 1.00 0.00 C ATOM 0 H ALA A 25 -9.736 0.789 1.000 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.433 2.679 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.347 3.970 2.473 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.124 2.252 2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.520 2.885 1.331 1.00 0.00 H new ATOM 335 N ALA A 26 -10.278 3.549 -0.795 1.00 0.00 N ATOM 336 CA ALA A 26 -10.509 4.447 -1.921 1.00 0.00 C ATOM 337 C ALA A 26 -11.895 4.218 -2.513 1.00 0.00 C ATOM 338 O ALA A 26 -12.566 5.159 -2.938 1.00 0.00 O ATOM 339 CB ALA A 26 -9.438 4.251 -2.983 1.00 0.00 C ATOM 0 H ALA A 26 -9.548 2.854 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.455 5.474 -1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.624 4.928 -3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.458 4.463 -2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.463 3.221 -3.339 1.00 0.00 H new ATOM 345 N ASP A 27 -12.309 2.959 -2.529 1.00 0.00 N ATOM 346 CA ASP A 27 -13.624 2.573 -3.032 1.00 0.00 C ATOM 347 C ASP A 27 -14.733 3.213 -2.207 1.00 0.00 C ATOM 348 O ASP A 27 -15.635 3.848 -2.749 1.00 0.00 O ATOM 349 CB ASP A 27 -13.779 1.055 -2.996 1.00 0.00 C ATOM 350 CG ASP A 27 -14.839 0.559 -3.955 1.00 0.00 C ATOM 351 OD1 ASP A 27 -16.041 0.722 -3.658 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.475 -0.001 -5.012 1.00 0.00 O ATOM 0 H ASP A 27 -11.746 2.177 -2.195 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.704 2.924 -4.061 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.825 0.589 -3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.035 0.743 -1.983 1.00 0.00 H new ATOM 357 N ALA A 28 -14.652 3.049 -0.892 1.00 0.00 N ATOM 358 CA ALA A 28 -15.654 3.588 0.020 1.00 0.00 C ATOM 359 C ALA A 28 -15.723 5.107 -0.085 1.00 0.00 C ATOM 360 O ALA A 28 -16.805 5.694 -0.066 1.00 0.00 O ATOM 361 CB ALA A 28 -15.344 3.172 1.452 1.00 0.00 C ATOM 0 H ALA A 28 -13.896 2.543 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.625 3.182 -0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.100 3.582 2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.347 2.084 1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.363 3.552 1.737 1.00 0.00 H new