USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 169:sc=-0.00969 (180deg=-0.151) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 3.350 0.605 -0.103 1.00 0.00 N ATOM 231 CA TRP X 14 4.642 1.251 0.131 1.00 0.00 C ATOM 232 C TRP X 14 5.723 0.688 -0.792 1.00 0.00 C ATOM 233 O TRP X 14 6.887 0.624 -0.418 1.00 0.00 O ATOM 234 CB TRP X 14 5.078 1.083 1.593 1.00 0.00 C ATOM 235 CG TRP X 14 4.097 1.632 2.586 1.00 0.00 C ATOM 236 CD1 TRP X 14 3.972 2.930 2.988 1.00 0.00 C ATOM 237 CD2 TRP X 14 3.104 0.889 3.306 1.00 0.00 C ATOM 238 NE1 TRP X 14 2.956 3.044 3.905 1.00 0.00 N ATOM 239 CE2 TRP X 14 2.410 1.803 4.118 1.00 0.00 C ATOM 240 CE3 TRP X 14 2.736 -0.457 3.338 1.00 0.00 C ATOM 241 CZ2 TRP X 14 1.366 1.412 4.952 1.00 0.00 C ATOM 242 CZ3 TRP X 14 1.702 -0.844 4.167 1.00 0.00 C ATOM 243 CH2 TRP X 14 1.027 0.088 4.964 1.00 0.00 C ATOM 0 HA TRP X 14 4.517 2.312 -0.087 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.232 0.023 1.797 1.00 0.00 H new ATOM 0 HB3 TRP X 14 6.039 1.578 1.735 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.583 3.748 2.636 1.00 0.00 H new ATOM 0 HE1 TRP X 14 2.656 3.909 4.354 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.251 -1.182 2.725 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.843 2.129 5.567 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.409 -1.883 4.201 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.222 -0.246 5.602 1.00 0.00 H new ATOM 254 N LYS X 15 5.343 0.308 -2.004 1.00 0.00 N ATOM 255 CA LYS X 15 6.272 -0.351 -2.921 1.00 0.00 C ATOM 256 C LYS X 15 7.404 0.579 -3.354 1.00 0.00 C ATOM 257 O LYS X 15 8.512 0.132 -3.638 1.00 0.00 O ATOM 258 CB LYS X 15 5.527 -0.882 -4.144 1.00 0.00 C ATOM 259 CG LYS X 15 4.683 -2.112 -3.855 1.00 0.00 C ATOM 260 CD LYS X 15 5.547 -3.286 -3.425 1.00 0.00 C ATOM 261 CE LYS X 15 4.717 -4.541 -3.219 1.00 0.00 C ATOM 262 NZ LYS X 15 5.568 -5.719 -2.915 1.00 0.00 N ATOM 0 H LYS X 15 4.403 0.442 -2.377 1.00 0.00 H new ATOM 0 HA LYS X 15 6.721 -1.187 -2.384 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.884 -0.095 -4.538 1.00 0.00 H new ATOM 0 HB3 LYS X 15 6.250 -1.123 -4.923 1.00 0.00 H new ATOM 0 HG2 LYS X 15 3.960 -1.884 -3.072 1.00 0.00 H new ATOM 0 HG3 LYS X 15 4.114 -2.383 -4.745 1.00 0.00 H new ATOM 0 HD2 LYS X 15 6.310 -3.473 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS X 15 6.068 -3.037 -2.500 1.00 0.00 H new ATOM 0 HE2 LYS X 15 4.012 -4.381 -2.403 1.00 0.00 H new ATOM 0 HE3 LYS X 15 4.128 -4.739 -4.115 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 4.966 -6.557 -2.781 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 6.224 -5.887 -3.705 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 6.111 -5.540 -2.046 1.00 0.00 H new ATOM 276 N ALA X 16 7.129 1.872 -3.392 1.00 0.00 N ATOM 277 CA ALA X 16 8.144 2.843 -3.780 1.00 0.00 C ATOM 278 C ALA X 16 8.853 3.409 -2.555 1.00 0.00 C ATOM 279 O ALA X 16 9.805 4.175 -2.674 1.00 0.00 O ATOM 280 CB ALA X 16 7.521 3.965 -4.599 1.00 0.00 C ATOM 0 H ALA X 16 6.220 2.273 -3.161 1.00 0.00 H new ATOM 0 HA ALA X 16 8.885 2.332 -4.395 1.00 0.00 H new ATOM 0 HB1 ALA X 16 8.293 4.682 -4.881 1.00 0.00 H new ATOM 0 HB2 ALA X 16 7.066 3.550 -5.498 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.758 4.468 -4.005 1.00 0.00 H new ATOM 286 N LEU X 17 8.390 3.014 -1.377 1.00 0.00 N ATOM 287 CA LEU X 17 8.935 3.533 -0.131 1.00 0.00 C ATOM 288 C LEU X 17 9.683 2.442 0.619 1.00 0.00 C ATOM 289 O LEU X 17 10.886 2.540 0.842 1.00 0.00 O ATOM 290 CB LEU X 17 7.821 4.108 0.764 1.00 0.00 C ATOM 291 CG LEU X 17 7.140 5.393 0.266 1.00 0.00 C ATOM 292 CD1 LEU X 17 8.174 6.433 -0.131 1.00 0.00 C ATOM 293 CD2 LEU X 17 6.189 5.104 -0.887 1.00 0.00 C ATOM 0 H LEU X 17 7.638 2.335 -1.258 1.00 0.00 H new ATOM 0 HA LEU X 17 9.629 4.336 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.055 3.343 0.891 1.00 0.00 H new ATOM 0 HB3 LEU X 17 8.242 4.304 1.750 1.00 0.00 H new ATOM 0 HG LEU X 17 6.550 5.797 1.088 1.00 0.00 H new ATOM 0 HD11 LEU X 17 7.669 7.334 -0.480 1.00 0.00 H new ATOM 0 HD12 LEU X 17 8.795 6.676 0.731 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.801 6.036 -0.929 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.723 6.033 -1.216 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.744 4.663 -1.715 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.417 4.409 -0.557 1.00 0.00 H new ATOM 305 N ALA X 18 8.976 1.374 0.954 1.00 0.00 N ATOM 306 CA ALA X 18 9.520 0.317 1.796 1.00 0.00 C ATOM 307 C ALA X 18 10.368 -0.665 0.996 1.00 0.00 C ATOM 308 O ALA X 18 10.687 -1.750 1.471 1.00 0.00 O ATOM 309 CB ALA X 18 8.392 -0.411 2.509 1.00 0.00 C ATOM 0 H ALA X 18 8.015 1.215 0.653 1.00 0.00 H new ATOM 0 HA ALA X 18 10.173 0.781 2.536 1.00 0.00 H new ATOM 0 HB1 ALA X 18 8.807 -1.200 3.136 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.839 0.294 3.130 1.00 0.00 H new ATOM 0 HB3 ALA X 18 7.719 -0.850 1.772 1.00 0.00 H new ATOM 315 N LEU X 19 10.722 -0.287 -0.218 1.00 0.00 N ATOM 316 CA LEU X 19 11.623 -1.090 -1.021 1.00 0.00 C ATOM 317 C LEU X 19 12.960 -0.375 -1.155 1.00 0.00 C ATOM 318 O LEU X 19 14.001 -0.900 -0.761 1.00 0.00 O ATOM 319 CB LEU X 19 11.016 -1.360 -2.399 1.00 0.00 C ATOM 320 CG LEU X 19 11.830 -2.298 -3.292 1.00 0.00 C ATOM 321 CD1 LEU X 19 11.988 -3.662 -2.636 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.173 -2.434 -4.654 1.00 0.00 C ATOM 0 H LEU X 19 10.400 0.570 -0.668 1.00 0.00 H new ATOM 0 HA LEU X 19 11.781 -2.049 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.021 -1.784 -2.264 1.00 0.00 H new ATOM 0 HB3 LEU X 19 10.890 -0.409 -2.916 1.00 0.00 H new ATOM 0 HG LEU X 19 12.823 -1.868 -3.428 1.00 0.00 H new ATOM 0 HD11 LEU X 19 12.570 -4.314 -3.288 1.00 0.00 H new ATOM 0 HD12 LEU X 19 12.503 -3.549 -1.682 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.005 -4.101 -2.468 1.00 0.00 H new ATOM 0 HD21 LEU X 19 11.764 -3.105 -5.278 1.00 0.00 H new ATOM 0 HD22 LEU X 19 10.169 -2.841 -4.535 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.114 -1.455 -5.129 1.00 0.00 H new ATOM 334 N LYS X 20 12.917 0.847 -1.669 1.00 0.00 N ATOM 335 CA LYS X 20 14.124 1.642 -1.854 1.00 0.00 C ATOM 336 C LYS X 20 14.703 2.068 -0.505 1.00 0.00 C ATOM 337 O LYS X 20 15.917 2.165 -0.342 1.00 0.00 O ATOM 338 CB LYS X 20 13.822 2.871 -2.714 1.00 0.00 C ATOM 339 CG LYS X 20 13.265 2.532 -4.087 1.00 0.00 C ATOM 340 CD LYS X 20 12.987 3.785 -4.903 1.00 0.00 C ATOM 341 CE LYS X 20 14.260 4.570 -5.186 1.00 0.00 C ATOM 342 NZ LYS X 20 15.222 3.792 -6.014 1.00 0.00 N ATOM 0 H LYS X 20 12.058 1.310 -1.966 1.00 0.00 H new ATOM 0 HA LYS X 20 14.865 1.028 -2.366 1.00 0.00 H new ATOM 0 HB2 LYS X 20 13.108 3.505 -2.188 1.00 0.00 H new ATOM 0 HB3 LYS X 20 14.736 3.452 -2.835 1.00 0.00 H new ATOM 0 HG2 LYS X 20 13.973 1.899 -4.621 1.00 0.00 H new ATOM 0 HG3 LYS X 20 12.345 1.958 -3.976 1.00 0.00 H new ATOM 0 HD2 LYS X 20 12.514 3.508 -5.845 1.00 0.00 H new ATOM 0 HD3 LYS X 20 12.281 4.419 -4.366 1.00 0.00 H new ATOM 0 HE2 LYS X 20 14.007 5.498 -5.699 1.00 0.00 H new ATOM 0 HE3 LYS X 20 14.733 4.846 -4.244 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 15.986 4.418 -6.339 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 15.626 3.021 -5.445 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 14.728 3.393 -6.837 1.00 0.00 H new ATOM 356 N LEU X 21 13.830 2.297 0.467 1.00 0.00 N ATOM 357 CA LEU X 21 14.261 2.725 1.790 1.00 0.00 C ATOM 358 C LEU X 21 14.407 1.523 2.724 1.00 0.00 C ATOM 359 O LEU X 21 14.408 1.666 3.949 1.00 0.00 O ATOM 360 CB LEU X 21 13.264 3.726 2.383 1.00 0.00 C ATOM 361 CG LEU X 21 12.935 4.932 1.497 1.00 0.00 C ATOM 362 CD1 LEU X 21 11.910 5.826 2.175 1.00 0.00 C ATOM 363 CD2 LEU X 21 14.194 5.723 1.171 1.00 0.00 C ATOM 0 H LEU X 21 12.821 2.194 0.364 1.00 0.00 H new ATOM 0 HA LEU X 21 15.231 3.211 1.689 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.337 3.199 2.608 1.00 0.00 H new ATOM 0 HB3 LEU X 21 13.662 4.091 3.330 1.00 0.00 H new ATOM 0 HG LEU X 21 12.512 4.562 0.563 1.00 0.00 H new ATOM 0 HD11 LEU X 21 11.688 6.678 1.532 1.00 0.00 H new ATOM 0 HD12 LEU X 21 10.996 5.260 2.356 1.00 0.00 H new ATOM 0 HD13 LEU X 21 12.310 6.183 3.124 1.00 0.00 H new ATOM 0 HD21 LEU X 21 13.936 6.574 0.541 1.00 0.00 H new ATOM 0 HD22 LEU X 21 14.649 6.080 2.095 1.00 0.00 H new ATOM 0 HD23 LEU X 21 14.900 5.082 0.643 1.00 0.00 H new ATOM 375 N LYS X 22 14.519 0.336 2.140 1.00 0.00 N ATOM 376 CA LYS X 22 14.715 -0.886 2.915 1.00 0.00 C ATOM 377 C LYS X 22 15.865 -1.703 2.337 1.00 0.00 C ATOM 378 O LYS X 22 16.582 -2.388 3.072 1.00 0.00 O ATOM 379 CB LYS X 22 13.435 -1.729 2.937 1.00 0.00 C ATOM 380 CG LYS X 22 13.535 -2.973 3.813 1.00 0.00 C ATOM 381 CD LYS X 22 12.309 -3.868 3.676 1.00 0.00 C ATOM 382 CE LYS X 22 11.040 -3.179 4.159 1.00 0.00 C ATOM 383 NZ LYS X 22 9.835 -4.027 3.948 1.00 0.00 N ATOM 0 H LYS X 22 14.478 0.192 1.131 1.00 0.00 H new ATOM 0 HA LYS X 22 14.961 -0.601 3.938 1.00 0.00 H new ATOM 0 HB2 LYS X 22 12.610 -1.111 3.291 1.00 0.00 H new ATOM 0 HB3 LYS X 22 13.192 -2.031 1.918 1.00 0.00 H new ATOM 0 HG2 LYS X 22 14.428 -3.537 3.542 1.00 0.00 H new ATOM 0 HG3 LYS X 22 13.651 -2.674 4.855 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.188 -4.159 2.633 1.00 0.00 H new ATOM 0 HD3 LYS X 22 12.464 -4.784 4.247 1.00 0.00 H new ATOM 0 HE2 LYS X 22 11.136 -2.942 5.218 1.00 0.00 H new ATOM 0 HE3 LYS X 22 10.916 -2.234 3.631 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 8.992 -3.523 4.289 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 9.728 -4.233 2.934 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 9.942 -4.919 4.473 1.00 0.00 H new