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+ -161:sc= -0.11 (180deg=-0.527) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 2.935 0.671 -0.819 1.00 0.00 N ATOM 231 CA TRP X 14 3.914 0.139 0.116 1.00 0.00 C ATOM 232 C TRP X 14 5.102 -0.463 -0.627 1.00 0.00 C ATOM 233 O TRP X 14 6.239 -0.401 -0.152 1.00 0.00 O ATOM 234 CB TRP X 14 3.266 -0.903 1.029 1.00 0.00 C ATOM 235 CG TRP X 14 2.074 -0.379 1.770 1.00 0.00 C ATOM 236 CD1 TRP X 14 0.776 -0.776 1.618 1.00 0.00 C ATOM 237 CD2 TRP X 14 2.064 0.652 2.766 1.00 0.00 C ATOM 238 NE1 TRP X 14 -0.039 -0.062 2.464 1.00 0.00 N ATOM 239 CE2 TRP X 14 0.729 0.822 3.176 1.00 0.00 C ATOM 240 CE3 TRP X 14 3.055 1.446 3.349 1.00 0.00 C ATOM 241 CZ2 TRP X 14 0.359 1.753 4.145 1.00 0.00 C ATOM 242 CZ3 TRP X 14 2.687 2.369 4.313 1.00 0.00 C ATOM 243 CH2 TRP X 14 1.348 2.515 4.700 1.00 0.00 C ATOM 0 HA TRP X 14 4.281 0.960 0.732 1.00 0.00 H new ATOM 0 HB2 TRP X 14 2.965 -1.763 0.431 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.005 -1.257 1.747 1.00 0.00 H new ATOM 0 HD1 TRP X 14 0.439 -1.540 0.933 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -1.050 -0.172 2.548 1.00 0.00 H new ATOM 0 HE3 TRP X 14 4.088 1.342 3.053 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -0.672 1.868 4.446 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 3.444 2.986 4.774 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.092 3.246 5.453 1.00 0.00 H new ATOM 254 N LYS X 15 4.847 -1.013 -1.815 1.00 0.00 N ATOM 255 CA LYS X 15 5.901 -1.627 -2.621 1.00 0.00 C ATOM 256 C LYS X 15 6.706 -0.570 -3.365 1.00 0.00 C ATOM 257 O LYS X 15 6.896 -0.644 -4.579 1.00 0.00 O ATOM 258 CB LYS X 15 5.321 -2.641 -3.608 1.00 0.00 C ATOM 259 CG LYS X 15 4.767 -3.890 -2.947 1.00 0.00 C ATOM 260 CD LYS X 15 4.374 -4.931 -3.983 1.00 0.00 C ATOM 261 CE LYS X 15 3.954 -6.236 -3.330 1.00 0.00 C ATOM 262 NZ LYS X 15 5.032 -6.799 -2.474 1.00 0.00 N ATOM 0 H LYS X 15 3.920 -1.045 -2.239 1.00 0.00 H new ATOM 0 HA LYS X 15 6.569 -2.154 -1.940 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.528 -2.163 -4.182 1.00 0.00 H new ATOM 0 HB3 LYS X 15 6.097 -2.930 -4.316 1.00 0.00 H new ATOM 0 HG2 LYS X 15 5.513 -4.309 -2.272 1.00 0.00 H new ATOM 0 HG3 LYS X 15 3.899 -3.630 -2.341 1.00 0.00 H new ATOM 0 HD2 LYS X 15 3.555 -4.548 -4.592 1.00 0.00 H new ATOM 0 HD3 LYS X 15 5.213 -5.113 -4.654 1.00 0.00 H new ATOM 0 HE2 LYS X 15 3.061 -6.070 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS X 15 3.688 -6.959 -4.101 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 4.852 -7.810 -2.309 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 5.949 -6.684 -2.950 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 5.050 -6.297 -1.563 1.00 0.00 H new ATOM 276 N ALA X 16 7.173 0.406 -2.614 1.00 0.00 N ATOM 277 CA ALA X 16 8.008 1.466 -3.137 1.00 0.00 C ATOM 278 C ALA X 16 8.859 2.024 -2.010 1.00 0.00 C ATOM 279 O ALA X 16 10.081 1.915 -2.026 1.00 0.00 O ATOM 280 CB ALA X 16 7.155 2.559 -3.765 1.00 0.00 C ATOM 0 H ALA X 16 6.982 0.486 -1.615 1.00 0.00 H new ATOM 0 HA ALA X 16 8.658 1.068 -3.916 1.00 0.00 H new ATOM 0 HB1 ALA X 16 7.801 3.347 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA X 16 6.567 2.138 -4.580 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.486 2.976 -3.012 1.00 0.00 H new ATOM 286 N LEU X 17 8.189 2.576 -1.005 1.00 0.00 N ATOM 287 CA LEU X 17 8.856 3.136 0.166 1.00 0.00 C ATOM 288 C LEU X 17 9.726 2.085 0.856 1.00 0.00 C ATOM 289 O LEU X 17 10.870 2.356 1.223 1.00 0.00 O ATOM 290 CB LEU X 17 7.808 3.676 1.141 1.00 0.00 C ATOM 291 CG LEU X 17 8.362 4.402 2.367 1.00 0.00 C ATOM 292 CD1 LEU X 17 9.122 5.651 1.947 1.00 0.00 C ATOM 293 CD2 LEU X 17 7.236 4.757 3.328 1.00 0.00 C ATOM 0 H LEU X 17 7.172 2.648 -0.978 1.00 0.00 H new ATOM 0 HA LEU X 17 9.505 3.949 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.153 4.359 0.601 1.00 0.00 H new ATOM 0 HB3 LEU X 17 7.191 2.844 1.481 1.00 0.00 H new ATOM 0 HG LEU X 17 9.055 3.736 2.881 1.00 0.00 H new ATOM 0 HD11 LEU X 17 9.510 6.156 2.832 1.00 0.00 H new ATOM 0 HD12 LEU X 17 9.951 5.371 1.297 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.451 6.322 1.411 1.00 0.00 H new ATOM 0 HD21 LEU X 17 7.647 5.273 4.195 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.520 5.407 2.825 1.00 0.00 H new ATOM 0 HD23 LEU X 17 6.734 3.846 3.653 1.00 0.00 H new ATOM 305 N ALA X 18 9.181 0.882 1.012 1.00 0.00 N ATOM 306 CA ALA X 18 9.904 -0.212 1.649 1.00 0.00 C ATOM 307 C ALA X 18 11.157 -0.573 0.859 1.00 0.00 C ATOM 308 O ALA X 18 12.224 -0.799 1.430 1.00 0.00 O ATOM 309 CB ALA X 18 9.003 -1.430 1.787 1.00 0.00 C ATOM 0 H ALA X 18 8.239 0.641 0.705 1.00 0.00 H new ATOM 0 HA ALA X 18 10.210 0.118 2.642 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.556 -2.239 2.264 1.00 0.00 H new ATOM 0 HB2 ALA X 18 8.136 -1.174 2.396 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.671 -1.751 0.800 1.00 0.00 H new ATOM 315 N LEU X 19 11.024 -0.587 -0.460 1.00 0.00 N ATOM 316 CA LEU X 19 12.120 -0.966 -1.341 1.00 0.00 C ATOM 317 C LEU X 19 13.164 0.144 -1.424 1.00 0.00 C ATOM 318 O LEU X 19 14.271 -0.070 -1.912 1.00 0.00 O ATOM 319 CB LEU X 19 11.586 -1.292 -2.737 1.00 0.00 C ATOM 320 CG LEU X 19 10.553 -2.421 -2.792 1.00 0.00 C ATOM 321 CD1 LEU X 19 10.076 -2.645 -4.219 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.134 -3.707 -2.218 1.00 0.00 C ATOM 0 H LEU X 19 10.162 -0.339 -0.946 1.00 0.00 H new ATOM 0 HA LEU X 19 12.598 -1.853 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU X 19 11.139 -0.391 -3.157 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.427 -1.559 -3.377 1.00 0.00 H new ATOM 0 HG LEU X 19 9.696 -2.128 -2.186 1.00 0.00 H new ATOM 0 HD11 LEU X 19 9.343 -3.451 -4.235 1.00 0.00 H new ATOM 0 HD12 LEU X 19 9.619 -1.731 -4.597 1.00 0.00 H new ATOM 0 HD13 LEU X 19 10.924 -2.914 -4.848 1.00 0.00 H new ATOM 0 HD21 LEU X 19 10.385 -4.498 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU X 19 12.009 -4.001 -2.797 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.424 -3.544 -1.180 1.00 0.00 H new ATOM 334 N LYS X 20 12.806 1.331 -0.953 1.00 0.00 N ATOM 335 CA LYS X 20 13.739 2.448 -0.918 1.00 0.00 C ATOM 336 C LYS X 20 14.526 2.436 0.383 1.00 0.00 C ATOM 337 O LYS X 20 15.752 2.521 0.383 1.00 0.00 O ATOM 338 CB LYS X 20 12.997 3.781 -1.055 1.00 0.00 C ATOM 339 CG LYS X 20 12.278 3.958 -2.383 1.00 0.00 C ATOM 340 CD LYS X 20 13.252 4.000 -3.547 1.00 0.00 C ATOM 341 CE LYS X 20 14.213 5.169 -3.425 1.00 0.00 C ATOM 342 NZ LYS X 20 15.135 5.256 -4.585 1.00 0.00 N ATOM 0 H LYS X 20 11.877 1.545 -0.590 1.00 0.00 H new ATOM 0 HA LYS X 20 14.426 2.340 -1.757 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.270 3.865 -0.247 1.00 0.00 H new ATOM 0 HB3 LYS X 20 13.710 4.596 -0.929 1.00 0.00 H new ATOM 0 HG2 LYS X 20 11.573 3.139 -2.527 1.00 0.00 H new ATOM 0 HG3 LYS X 20 11.696 4.879 -2.362 1.00 0.00 H new ATOM 0 HD2 LYS X 20 13.815 3.067 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS X 20 12.699 4.078 -4.483 1.00 0.00 H new ATOM 0 HE2 LYS X 20 13.647 6.097 -3.342 1.00 0.00 H new ATOM 0 HE3 LYS X 20 14.793 5.067 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 15.773 6.068 -4.461 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 15.695 4.382 -4.650 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 14.584 5.380 -5.458 1.00 0.00 H new ATOM 356 N LEU X 21 13.805 2.309 1.489 1.00 0.00 N ATOM 357 CA LEU X 21 14.418 2.354 2.812 1.00 0.00 C ATOM 358 C LEU X 21 15.295 1.136 3.066 1.00 0.00 C ATOM 359 O LEU X 21 16.377 1.253 3.642 1.00 0.00 O ATOM 360 CB LEU X 21 13.349 2.470 3.905 1.00 0.00 C ATOM 361 CG LEU X 21 12.948 3.901 4.283 1.00 0.00 C ATOM 362 CD1 LEU X 21 14.150 4.657 4.826 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.353 4.638 3.093 1.00 0.00 C ATOM 0 H LEU X 21 12.794 2.174 1.497 1.00 0.00 H new ATOM 0 HA LEU X 21 15.053 3.240 2.844 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.458 1.936 3.576 1.00 0.00 H new ATOM 0 HB3 LEU X 21 13.712 1.964 4.800 1.00 0.00 H new ATOM 0 HG LEU X 21 12.185 3.845 5.059 1.00 0.00 H new ATOM 0 HD11 LEU X 21 13.852 5.672 5.091 1.00 0.00 H new ATOM 0 HD12 LEU X 21 14.531 4.148 5.711 1.00 0.00 H new ATOM 0 HD13 LEU X 21 14.930 4.694 4.066 1.00 0.00 H new ATOM 0 HD21 LEU X 21 12.078 5.650 3.392 1.00 0.00 H new ATOM 0 HD22 LEU X 21 13.088 4.684 2.289 1.00 0.00 H new ATOM 0 HD23 LEU X 21 11.466 4.109 2.744 1.00 0.00 H new ATOM 375 N LYS X 22 14.837 -0.033 2.647 1.00 0.00 N ATOM 376 CA LYS X 22 15.609 -1.250 2.846 1.00 0.00 C ATOM 377 C LYS X 22 16.517 -1.502 1.650 1.00 0.00 C ATOM 378 O LYS X 22 17.552 -2.164 1.780 1.00 0.00 O ATOM 379 CB LYS X 22 14.685 -2.447 3.062 1.00 0.00 C ATOM 380 CG LYS X 22 15.415 -3.697 3.526 1.00 0.00 C ATOM 381 CD LYS X 22 14.500 -4.905 3.555 1.00 0.00 C ATOM 382 CE LYS X 22 13.298 -4.685 4.455 1.00 0.00 C ATOM 383 NZ LYS X 22 12.363 -5.835 4.408 1.00 0.00 N ATOM 0 H LYS X 22 13.944 -0.165 2.172 1.00 0.00 H new ATOM 0 HA LYS X 22 16.224 -1.122 3.737 1.00 0.00 H new ATOM 0 HB2 LYS X 22 13.927 -2.183 3.799 1.00 0.00 H new ATOM 0 HB3 LYS X 22 14.162 -2.665 2.131 1.00 0.00 H new ATOM 0 HG2 LYS X 22 16.256 -3.894 2.862 1.00 0.00 H new ATOM 0 HG3 LYS X 22 15.827 -3.529 4.521 1.00 0.00 H new ATOM 0 HD2 LYS X 22 14.160 -5.127 2.543 1.00 0.00 H new ATOM 0 HD3 LYS X 22 15.058 -5.775 3.902 1.00 0.00 H new ATOM 0 HE2 LYS X 22 13.634 -4.530 5.480 1.00 0.00 H new ATOM 0 HE3 LYS X 22 12.776 -3.778 4.150 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 11.554 -5.650 5.035 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 12.024 -5.967 3.434 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 12.855 -6.696 4.723 1.00 0.00 H new